Gaussian 09 GINC-KIMIK2157 CBGUSER 000121807 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.10449999999997 1 1 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,5,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.1,11.2,13.1/rA:21OO1NN2N1CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s4;s3;s6;s7;s7;s1s2s6;s8;s9;s11s12;s6;s8;s9;s3;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6901.inp" -scrdir="/scratch/" chk=000121807.chk nprocshared=12 mem=21GB #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 000121807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 12 12 12 12 12 12 12 12 1 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 12.0000000 1.0078250 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 0 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 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 R21 1 1 2 3 3 3 4 6 6 6 7 7 8 8 9 9 11 11 12 12 13 10 21 10 4 6 17 5 7 10 14 8 9 11 15 12 16 13 18 13 19 20 1.3552 0.9809 1.2271 1.4527 1.4734 1.0198 1.0875 1.4917 1.5258 1.0993 1.3949 1.3948 1.3948 1.0865 1.3948 1.0868 1.395 1.0862 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 3 7 7 10 6 6 8 7 7 11 7 7 12 1 1 2 8 8 13 9 9 13 11 11 12 1 3 3 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 6 17 17 7 10 14 10 14 14 8 9 9 11 15 15 12 16 16 2 6 6 13 18 18 13 19 19 12 20 20 111.9403 106.672 110.3723 109.3431 112.9673 109.0744 106.2582 112.0813 109.0409 107.0902 119.9994 119.9992 120.0014 119.9947 121.7673 118.2304 120.0067 120.7755 119.2177 122.218 115.2685 122.455 120.009 120.0222 119.9682 119.9996 120.0135 119.987 119.9886 120.0076 120.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 3 3 4 4 5 5 1 1 -1 -2 181.0795 estimate D2E/DX2|estimate D2E/DX2 179.6895 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 21 21 4 4 4 17 17 17 3 3 10 10 14 14 3 3 7 7 14 14 6 6 9 9 6 6 8 8 7 7 15 15 7 7 16 16 8 8 18 18 9 9 19 19 1 1 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 6 7 10 14 7 10 14 8 9 8 9 8 9 1 2 1 2 1 2 11 15 11 15 12 16 12 16 13 18 13 18 13 19 13 19 12 20 12 20 11 20 11 20 0.9765 178.2589 -178.1688 -52.8203 62.314 62.4731 -172.1784 -57.044 33.6996 -146.2942 -90.0079 89.9983 151.6 -28.3938 145.9594 -36.7653 -88.1789 89.0963 31.3628 -151.362 -179.9872 1.0349 0.0066 -178.9714 179.9973 -0.1147 0.0036 179.8915 -0.0162 -179.7605 178.9975 -0.7468 -0.004 179.9482 -179.8937 0.0585 0.0158 -179.9205 179.7602 -0.1761 -0.0057 179.9306 -179.9578 -0.0216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4176 LenP2D= 14742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.65D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00256 0.00567 0.01191 0.01626 0.02114 0.02155 0.02156 0.02156 0.02159 0.02162 0.02165 0.02171 0.02275 0.04584 0.05439 0.05913 0.06844 0.08270 0.08360 0.15370 0.15980 0.15997 0.16001 0.16008 0.16016 0.16147 0.16866 0.19596 0.21988 0.22033 0.23335 0.23970 0.24560 0.25291 0.28174 0.31436 0.33499 0.33844 0.35184 0.35232 0.35262 0.35269 0.35322 0.40002 0.42301 0.42446 0.44786 0.46484 0.46626 0.46643 0.47904 0.51318 0.52164 0.56357 0.93380 1.61548 RFO step: Lambda=-1.52447293D-07. 1 2 3 0.00273636 0.00000342 0.00000000 0.00000259 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A32 A33 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 2.58278 1.88328 2.35816 2.45948 2.92338 1.94766 2.20465 2.85233 2.92411 2.08998 2.68782 2.68299 2.66240 2.07396 2.66600 2.07233 2.67843 2.06784 2.67381 2.06738 2.06858 1.96594 2.17350 2.03473 2.07448 1.86881 1.87068 1.87196 2.02220 1.93078 1.89291 2.10151 2.08305 2.09862 2.08852 2.10611 2.08842 2.09048 2.10065 2.09189 2.21091 1.90670 2.16507 2.09526 2.09399 2.09390 2.09374 2.09289 2.09655 2.09968 2.09134 2.09215 3.10126 3.18009 -0.01267 -3.12097 -2.91091 -0.73039 1.29937 0.19645 2.37697 -1.87646 1.27641 -1.86056 -0.80916 2.33705 -2.97238 0.17383 3.10713 -0.00224 -1.09151 2.08231 1.09126 -2.01810 3.14129 0.01707 -0.00497 -3.12919 -3.13418 -0.01234 0.01202 3.13387 -0.00135 -3.13321 3.12305 -0.00882 -0.01273 3.12692 -3.13467 0.00497 0.00061 -3.13617 3.13248 -0.00430 0.00647 -3.13993 -3.13317 0.00361 -0.00009 0.00000 0.00014 0.00000 -0.00010 0.00003 -0.00007 0.00008 -0.00002 -0.00002 0.00008 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00005 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00009 -0.00004 -0.00006 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00007 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00009 -0.00009 -0.00014 0.00008 -0.00004 0.00008 -0.00003 -0.00004 0.00004 -0.00001 0.00002 0.00004 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00030 -0.00012 -0.00019 0.00008 0.00013 0.00022 -0.00053 -0.00001 0.00016 -0.00011 0.00011 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00007 -0.00023 0.00017 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00050 0.00003 -0.00043 -0.00098 0.00273 0.00222 0.00259 0.00244 0.00193 0.00230 -0.00273 -0.00318 -0.00262 -0.00307 -0.00243 -0.00288 -0.00205 -0.00258 -0.00219 -0.00272 -0.00246 -0.00299 -0.00038 -0.00035 0.00007 0.00010 0.00048 0.00050 0.00003 0.00005 -0.00012 -0.00012 -0.00015 -0.00015 -0.00008 0.00003 -0.00011 0.00001 0.00007 0.00006 0.00007 0.00005 0.00003 0.00005 -0.00008 -0.00007 -0.00011 -0.00005 0.00003 0.00006 -0.00021 -0.00004 -0.00002 0.00013 0.00004 -0.00004 0.00012 -0.00008 -0.00005 0.00002 0.00003 -0.00001 0.00006 0.00000 -0.00003 0.00000 -0.00001 0.00014 -0.00018 0.00002 0.00007 0.00000 -0.00025 0.00001 0.00000 0.00019 0.00003 -0.00021 0.00019 0.00001 0.00000 -0.00005 0.00004 -0.00002 0.00002 0.00001 0.00027 -0.00006 -0.00022 -0.00003 0.00001 0.00001 0.00003 -0.00006 0.00004 0.00000 0.00000 0.00000 -0.00042 0.00101 -0.00011 0.00001 -0.00056 -0.00071 -0.00079 -0.00346 -0.00361 -0.00369 0.00004 0.00006 0.00036 0.00037 0.00016 0.00017 -0.00090 -0.00079 -0.00107 -0.00097 -0.00079 -0.00069 -0.00002 0.00024 -0.00003 0.00022 0.00000 0.00004 0.00002 0.00006 0.00004 0.00010 -0.00021 -0.00015 -0.00002 0.00001 -0.00006 -0.00003 -0.00004 -0.00003 -0.00010 -0.00009 0.00003 0.00002 0.00000 -0.00001 -0.00013 -0.00001 0.00012 -0.00002 -0.00035 0.00004 -0.00006 0.00021 0.00001 -0.00008 0.00016 -0.00010 -0.00003 0.00005 0.00006 0.00000 0.00008 0.00001 -0.00003 0.00001 0.00000 0.00015 0.00013 -0.00010 -0.00012 0.00008 -0.00011 0.00023 -0.00053 0.00018 0.00020 -0.00032 0.00031 0.00001 0.00000 -0.00004 0.00004 -0.00003 -0.00001 0.00004 0.00034 -0.00028 -0.00005 -0.00003 0.00000 0.00003 0.00005 -0.00008 0.00003 -0.00001 0.00001 -0.00001 0.00008 0.00104 -0.00054 -0.00097 0.00218 0.00152 0.00180 -0.00102 -0.00168 -0.00140 -0.00269 -0.00312 -0.00227 -0.00270 -0.00227 -0.00271 -0.00295 -0.00337 -0.00326 -0.00369 -0.00325 -0.00368 -0.00040 -0.00012 0.00004 0.00032 0.00048 0.00055 0.00005 0.00011 -0.00008 -0.00002 -0.00036 -0.00030 -0.00010 0.00004 -0.00016 -0.00002 0.00003 0.00002 -0.00003 -0.00003 0.00006 0.00006 -0.00008 -0.00008 2.58265 1.88327 2.35828 2.45945 2.92303 1.94770 2.20458 2.85254 2.92412 2.08991 2.68798 2.68290 2.66237 2.07401 2.66606 2.07233 2.67851 2.06784 2.67378 2.06739 2.06858 1.96609 2.17362 2.03463 2.07437 1.86889 1.87057 1.87218 2.02167 1.93096 1.89311 2.10118 2.08335 2.09864 2.08852 2.10607 2.08846 2.09045 2.10064 2.09193 2.21125 1.90642 2.16502 2.09523 2.09399 2.09392 2.09378 2.09282 2.09658 2.09968 2.09136 2.09214 3.10134 3.18113 -0.01321 -3.12194 -2.90874 -0.72888 1.30117 0.19542 2.37529 -1.87785 1.27373 -1.86368 -0.81143 2.33435 -2.97465 0.17112 3.10418 -0.00561 -1.09477 2.07863 1.08801 -2.02178 3.14089 0.01695 -0.00493 -3.12886 -3.13370 -0.01179 0.01207 3.13398 -0.00142 -3.13324 3.12269 -0.00912 -0.01283 3.12696 -3.13484 0.00495 0.00064 -3.13615 3.13245 -0.00433 0.00654 -3.13987 -3.13325 0.00353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000030 0.008813 0.002736 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.979208e-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 R21 1 1 2 3 3 3 4 6 6 6 7 7 8 8 9 9 11 11 12 12 13 10 21 10 4 6 17 5 7 10 14 8 9 11 15 12 16 13 18 13 19 20 1.3667 0.9966 1.2479 1.3015 1.547 1.0307 1.1666 1.5094 1.5474 1.106 1.4223 1.4198 1.4089 1.0975 1.4108 1.0966 1.4174 1.0943 1.4149 1.094 1.0946 -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 = -0.0001|-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 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 4 4 6 3 3 3 7 7 10 6 6 8 7 7 11 7 7 12 1 1 2 8 8 13 9 9 13 11 11 12 1 3 3 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 6 17 17 7 10 14 10 14 14 8 9 9 11 15 15 12 16 16 2 6 6 13 18 18 13 19 19 12 20 20 112.64 124.5322 116.5816 118.8591 107.0747 107.1822 107.2552 115.8638 110.6254 108.4558 120.4074 119.3498 120.2423 119.6635 120.6713 119.6577 119.7755 120.3584 119.8565 126.6758 109.2461 124.0491 120.0494 119.9767 119.9715 119.9623 119.914 120.1236 120.3031 119.8252 119.8711 -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 = 0.0001|-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 = 0.0001|-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 A32 3 4 5 1 -1 177.6891 -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 21 21 4 4 4 17 17 17 3 3 10 10 14 14 3 3 7 7 14 14 6 6 9 9 6 6 8 8 7 7 15 15 7 7 16 16 8 8 18 18 9 9 19 1 1 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 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6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13227 0.85946 0.95228 0.86717 1.23552 1.01525 1.22717 0.46111 0.19430 0.42132 1.13253 0.85911 0.98049 0.84461 1.03454 1.29277 1.05481 0.34041 0.43137 0.19714 1.15987 0.83016 0.89753 0.82377 0.65771 1.03600 1.19842 0.04208 0.15333 0.36559 1.15964 0.83047 0.90786 0.46718 1.01448 0.97812 0.98378 -0.03479 0.25229 0.26073 1.16073 0.82910 0.99394 0.88312 1.03137 0.75152 0.83623 0.10649 0.10048 0.12592 1.17424 0.81388 0.73512 0.69167 0.92104 0.76141 0.96864 0.04974 0.01017 0.19123 1.17428 0.81394 0.75214 0.36363 0.84327 0.89360 0.90100 -0.17705 0.07634 -0.07065 1.17433 0.81400 0.75182 0.55159 0.94821 0.84740 0.84481 0.07052 0.20458 0.14633 1.17434 0.81403 0.75439 0.54820 0.93178 0.84973 0.85538 0.07246 0.18892 0.20494 1.17452 0.81396 0.80478 0.20123 0.77534 0.84317 0.86576 0.16636 0.09671 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AuxInfo=1/0/N:13,11,12,8,9,7,6,10,5,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.1,11.2,13.1/rA:21OO1NN2N1CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s4;s3;s6;s7;s7;s1s2s6;s8;s9;s11s12;s6;s8;s9;s3;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337222 0.000000 3.699689 2.739287 0.000000 4.224817 2.662612 1.301500 0.000000 4.911011 3.074034 2.467314 1.166649 0.000000 2.378359 2.472622 1.546983 2.523832 3.558820 0.000000 2.991566 3.567176 2.458171 3.699350 4.829752 1.509388 0.000000 3.489885 3.786629 3.136909 4.286242 5.377513 2.544508 1.422333 0.000000 3.875949 4.851447 3.440506 4.693966 5.823403 2.528786 1.419778 2.464340 0.000000 1.366748 1.247885 2.490343 2.914011 3.635118 1.547373 2.590431 3.085623 3.762458 0.000000 4.622484 5.164525 4.399762 5.596805 6.708448 3.833495 2.447745 1.408881 2.834687 4.436045 0.000000 4.917414 5.987651 4.625106 5.918378 7.074118 3.825327 2.448569 2.836791 1.410788 4.929608 2.456568 0.000000 5.230245 6.116756 5.012403 6.296245 7.453663 4.331899 2.822558 2.448214 2.446671 5.201532 1.417365 1.414920 0.000000 2.651352 3.138178 2.152056 2.912862 3.817343 1.105971 2.162752 3.455123 2.610157 2.168195 4.606436 4.015697 4.827696 0.000000 3.436373 3.216887 3.126442 4.044074 5.018978 2.769423 2.195470 1.097491 3.462102 2.849815 2.172473 3.934168 3.440794 3.830675 0.000000 4.104177 5.160851 3.643440 4.774464 5.829685 2.738893 2.189105 3.459604 1.096632 4.039955 3.931288 2.175621 3.439831 2.356678 4.371950 0.000000 4.488646 3.601807 1.030656 1.989129 3.086893 2.234841 2.555420 3.034749 3.384129 3.344231 4.093500 4.364151 4.654594 2.851821 3.134573 3.709488 0.000000 5.304042 5.677964 5.159370 6.268096 7.326712 4.715274 3.441234 2.173228 3.928914 5.113465 1.094253 3.446470 2.180811 5.577605 2.498700 5.025498 4.812778 0.000000 5.752678 6.961428 5.494804 6.768258 7.909482 4.701177 3.440641 3.930775 2.174074 5.857197 3.447673 1.094013 2.180042 4.697523 5.028107 2.502315 5.214666 4.349636 0.000000 6.225762 7.160222 6.068307 7.349268 8.506503 5.426532 3.917196 3.437978 3.437421 6.262881 2.179559 2.177853 1.094644 5.900785 4.341147 4.342121 5.642838 2.508453 2.509162 0.000000 0.996590 2.497064 4.459754 4.800650 5.326264 3.282780 3.918048 4.216363 4.842559 1.977331 5.308718 5.814276 6.015148 3.571238 3.978266 5.087612 5.285758 5.858920 6.652831 6.965626 0.000000 1.4761401 0.4917012 0.4391117 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4167 LenP2D= 14652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.05D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -622.863093941078 -612.188450804285 10.674643136794 -622.600239336245 -10.411788531961 -618.035321479189 4.564917857057 -623.142618965309 -5.107297486120 -623.127946488610 0.014672476699 -623.171928778173 -0.043982289563 -623.179277421642 -0.007348643469 -623.179523263808 -0.000245842166 -623.179575982565 -0.000052718757 -623.179586678603 -0.000010696039 -623.179645184753 -0.000058506150 -623.179644525057 0.000000659696 -623.179645370486 -0.000000845428 -623.179645415318 -0.000000044832 -623.179645441126 -0.000000025808 -623.179645445031 -0.000000003905 -623.179645445572 -0.000000000541 -623.179645445596 -0.000000000023 -623.179645445606 -0.000000000011 -623.179645446 20 6.211961071480e+02 -2.941863622919e+03 9.464384658360e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255902. IVT= 85168 IEndB= 85168 NGot= 2818572288 MDV= 2760904575 LenX= 2760904575 LenY= 2760882818 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68860952e+00 -9.10269396e-01 -1.45842376e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.009471381 0.000838311 -0.029860657 0.016674384 -0.014901513 0.033708905 0.043856614 0.011053187 0.011894803 -0.218850715 -0.050272495 0.016008236 0.184961569 0.027987056 -0.014034485 0.004276026 0.041295200 -0.022760495 0.002936697 -0.012302126 0.003119103 0.001584174 -0.010848777 0.013830963 0.001273196 0.009854139 -0.014390837 -0.006480292 0.004058457 0.004240792 -0.004364913 -0.007247180 0.007085660 -0.004049257 0.008016489 -0.005872666 -0.012791398 -0.002016823 0.002962330 -0.004390916 0.007519401 -0.005795337 0.006296812 -0.002304335 0.003448536 0.003080180 0.003883897 -0.004392382 0.002541001 -0.023061338 -0.009688389 -0.001596201 -0.003577177 0.003755641 -0.002626627 0.003551238 -0.003287501 -0.005726556 -0.000397630 0.000691891 0.002867604 0.008872021 0.009335891 0.218850715 0.038894199 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -623.232092997917 -623.232170194141 -0.000077196224 -623.232169267622 0.000000926519 -623.232170831452 -0.000001563830 -623.232071989639 0.000098841812 -623.232071569411 0.000000420228 -623.232072139223 -0.000000569812 -623.232072137736 0.000000001487 -623.232072158017 -0.000000020281 -623.232072162798 -0.000000004781 -623.232072162998 -0.000000000200 -623.232072163032 -0.000000000034 -623.232072163013 0.000000000019 -623.232072163 13 6.203287799180e+02 -2.922110499563e+03 9.372699513475e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255902. IVT= 85168 IEndB= 85168 NGot= 2818572288 MDV= 2760904575 LenX= 2760904575 LenY= 2760882818 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= 10731 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 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 -18.977186 -18.940596 -14.395565 -14.338948 -14.317498 -10.214252 -10.166741 -10.083159 -10.060548 -10.060410 -10.050310 -10.049549 -10.048310 -1.286044 -1.191335 -1.147402 -1.113525 -0.952823 -0.904896 -0.825305 -0.823603 -0.815163 -0.757328 -0.707485 -0.699173 -0.679954 -0.665474 -0.626330 -0.618191 -0.610904 -0.605837 -0.579333 -0.568177 -0.550525 -0.539640 -0.521334 -0.519919 -0.497245 -0.475333 -0.467561 -0.453995 -0.446696 -0.443021 -0.410139 -0.377940 -0.373960 -0.327925 -0.276537 -0.223841 -0.211476 -0.183324 -0.162944 -0.116796 -0.093674 -0.076433 -0.053819 -0.043317 -0.035600 -0.016017 -0.008750 0.007726 0.020129 0.022717 0.040827 0.051175 0.070175 0.077777 0.096222 0.113294 0.129775 0.136579 0.144431 0.153054 0.156209 0.162612 0.175617 0.181972 0.196052 0.214721 0.217492 0.226462 0.235031 0.246477 0.249636 0.255086 0.265330 0.276347 0.283864 0.286187 0.306069 0.318538 0.335686 0.346012 0.349091 0.363487 0.379308 0.408801 0.434020 0.446151 0.465506 0.479422 0.485153 0.495743 0.513183 0.523863 0.555114 0.572283 0.587801 0.611813 0.635071 0.638365 0.685730 0.731172 0.740160 0.780033 0.781766 0.802006 0.818713 0.842078 0.868944 0.885622 0.915402 0.971188 1.000821 1.040493 1.058164 1.115439 1.189645 1.219279 1.317697 1.369321 1.458793 1.557218 22.134648 22.271851 22.370994 22.407665 22.453395 22.500629 22.531976 22.626246 30.880792 31.247782 31.279304 41.299511 41.368454 29.115384 29.116672 22.042736 22.048078 22.047406 15.956542 15.957107 15.954867 15.954607 15.954774 15.955825 15.955556 15.955508 2.439649 2.514121 2.238655 2.840859 1.577983 1.599420 1.703596 1.723323 1.671515 1.793246 1.530945 1.527980 1.654802 1.725911 1.515658 1.275757 2.173735 1.787350 2.039775 1.827575 1.569051 1.461090 1.426275 1.218674 2.302522 1.072426 1.854689 1.442182 1.398797 2.421453 2.313654 1.352243 1.154419 2.280501 2.482412 2.282313 2.083738 1.434258 2.175151 2.026142 1.768174 1.919521 1.618117 1.531307 1.569216 1.952343 1.774272 1.256974 1.276336 1.444182 1.327346 2.156948 1.304878 1.750319 1.225760 1.711675 1.213310 1.441566 1.444977 1.321197 1.479539 1.505193 1.462376 1.917547 1.682183 1.748200 1.594517 1.860082 1.842970 1.878680 1.532656 1.974874 1.717893 1.870869 1.758798 2.073224 2.443541 2.604748 2.295948 1.896251 2.187921 1.738823 2.244516 1.984743 2.274523 2.706004 2.341910 3.295827 1.971128 2.396969 2.480012 2.227300 2.243180 2.934405 2.516801 2.747413 2.851325 2.686812 2.632470 2.784758 2.824846 2.872967 3.048907 2.863938 2.880007 2.950009 2.940996 3.043869 2.941459 2.924510 2.778642 2.578986 3.509889 2.757778 2.782628 3.108964 3.793074 3.058730 4.889093 5.153701 57.411090 57.399237 57.408814 57.405588 57.400331 57.387602 57.396716 57.381541 80.100636 80.046992 80.066478 105.853296 105.841726 6.203287799180D+02 PT1724.200S 2017-08-27T22:26:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N C C C C C C C C H H H H H H H H -0.365825 -0.167773 -0.164465 0.180251 0.181086 -0.317130 0.429494 -0.353581 -0.394174 0.159026 -0.211142 -0.208963 -0.213014 0.300566 0.272159 0.262748 0.385283 0.263892 0.265678 0.269880 0.426002 1.00000 -10.21425 -10.16674 -10.08316 -10.06055 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1.18964 1.21928 1.31770 1.36932 1.45879 1.55722 22.13465 22.27185 22.37099 22.40766 22.45340 22.50063 22.53198 22.62625 30.88079 31.24778 31.27930 41.29951 41.36845 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 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 -18.97719 -18.94060 -14.39557 -14.33895 -14.31750 -10.21425 -10.16674 -10.08316 -10.06055 -10.06041 -10.05031 -10.04955 -10.04831 -1.28604 -1.19134 -1.14740 -1.11352 -0.95282 -0.90490 -0.82530 -0.82360 -0.81516 -0.75733 -0.70749 -0.69917 -0.67995 -0.66547 -0.62633 -0.61819 -0.61090 -0.60584 -0.57933 -0.56818 -0.55053 -0.53964 -0.52133 -0.51992 -0.49724 -0.47533 -0.46756 -0.45399 -0.44670 -0.44302 -0.41014 -0.37794 -0.37396 -0.32793 -0.27654 -0.22384 -0.21148 -0.18332 -0.16294 -0.11680 -0.09367 -0.07643 -0.05382 -0.04332 -0.03560 -0.01602 -0.00875 0.00773 0.02013 0.02272 0.04083 0.05118 0.07017 0.07778 0.09622 0.11329 0.12977 0.13658 0.14443 0.15305 0.15621 0.16261 0.17562 0.18197 0.19605 0.21472 0.21749 0.22646 0.23503 0.24648 0.24964 0.25509 0.26533 0.27635 0.28386 0.28619 0.30607 0.31854 0.33569 0.34601 0.34909 0.36349 0.37931 0.40880 0.43402 0.44615 0.46551 0.47942 0.48515 0.49574 0.51318 0.52386 0.55511 0.57228 0.58780 0.61181 0.63507 0.63836 0.68573 0.73117 0.74016 0.78003 0.78177 0.80201 0.81871 0.84208 0.86894 0.88562 0.91540 0.97119 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13233 0.85938 0.95615 0.88075 1.22904 1.04830 1.17804 0.44033 0.24835 0.38956 1.13257 0.85909 0.98034 0.86138 1.03981 1.21190 1.11471 0.26770 0.40003 0.34371 1.15931 0.83102 0.84375 0.71355 0.81398 1.01541 1.21424 0.03398 0.21993 0.42073 1.15947 0.83080 0.89567 0.47297 0.99162 1.00819 1.00234 -0.05289 0.27786 0.27031 1.16087 0.82907 1.00677 0.86653 0.93521 0.69679 0.92270 0.11489 0.11428 0.17698 1.17446 0.81379 0.74481 0.70610 0.90179 0.71848 0.95023 0.05313 0.03520 0.17304 1.17432 0.81403 0.74986 0.38926 0.84511 0.84592 0.92008 -0.16951 0.17451 -0.18972 1.17439 0.81403 0.75338 0.55815 0.93911 0.78020 0.89274 0.10271 0.21685 0.11404 1.17441 0.81404 0.75656 0.56588 0.92586 0.77369 0.90452 0.06901 0.21689 0.18164 1.17460 0.81399 0.80843 0.21072 0.81595 0.80741 0.82596 0.12092 0.09173 0.13920 1.17443 0.81412 0.75993 0.53936 0.91039 0.76899 0.92148 -0.02244 0.20186 0.13548 1.17442 0.81413 0.75953 0.53872 0.92491 0.76656 0.91077 0.04826 0.18777 0.07842 1.17447 0.81411 0.76376 0.55444 0.96010 0.74332 0.88129 0.13219 0.17758 0.00503 0.50274 0.17193 0.51217 0.22969 0.51235 0.23740 0.46111 0.10135 0.51108 0.22630 0.51103 0.22393 0.51081 0.22146 0.45888 0.11266 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N C C C C C C C C H H H H H H H H -0.362233 -0.211244 -0.265888 0.143655 0.175904 -0.271038 0.446141 -0.345599 -0.382491 0.191095 -0.203600 -0.203499 -0.206297 0.325326 0.258140 0.250246 0.437536 0.262617 0.265041 0.267731 0.428460 1.00000 6.01639824e-01 -7.53353210e-01 -1.00290183e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5292 -1.9148 -2.5491 3.5360 -45.7282 -57.8032 -60.6681 -0.4246 -5.0655 4.8110 9.0050 -3.0701 -5.9349 -0.4246 -5.0655 4.8110 -50.4453 8.3623 11.5552 37.7597 -10.7266 -15.9270 -5.4906 11.5749 14.2580 24.0028 -1931.7751 -401.1916 -407.8906 41.7895 -47.2378 59.4880 18.9071 -10.6541 -52.6303 -419.5600 -410.5893 -109.8910 -22.5811 10.7590 26.4517 0 -623.2320722 3.528E-9 5.415E-5 6.6949702,-2.2825166,-4.4124536,-0.3156491,-3.7660456,3.5768312 C01 [X(C8H8N3O2)] 0.4576679 -0.7345751 -0.9270847 @ 0.000028259 -0.000083884 -0.000062790 0.000104245 -0.000110906 0.000028697 -0.000006395 0.000166935 -0.000031005 0.000054548 -0.000081718 0.000072095 -0.000065625 0.000032408 -0.000028458 0.000121461 -0.000075362 -0.000060868 -0.000068067 0.000039065 -0.000091324 -0.000038508 -0.000048652 0.000069059 0.000022736 -0.000003075 0.000020852 -0.000128081 0.000160547 0.000020509 0.000036422 -0.000001146 0.000025145 -0.000031088 -0.000008982 0.000027005 -0.000019278 0.000014069 -0.000032278 -0.000006928 0.000004944 0.000019984 0.000015018 0.000013349 0.000007977 0.000000679 0.000001583 -0.000002917 -0.000008942 -0.000034421 0.000020053 0.000001421 0.000003069 0.000005061 0.000001754 0.000002563 -0.000008754 -0.000003752 0.000004240 0.000001496 -0.000009880 0.000005373 0.000000461 170.10449999999997 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,5,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.1,11.2,13.1/rA:21OO1NN2N1CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s4;s3;s6;s7;s7;s1s2s6;s8;s9;s11s12;s6;s8;s9;s3;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000121807 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H8N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10449999999997 1 1 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,5,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.1,11.2,13.1/rA:21OO1NN2N1CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s4;s3;s6;s7;s7;s1s2s6;s8;s9;s11s12;s6;s8;s9;s3;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16343.inp" -scrdir="/scratch/" chk=000121807-Freq.chk nprocshared=12 mem=21GB #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 000121807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 12 12 12 12 12 12 12 12 1 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 12.0000000 1.0078250 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 0 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 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| 0.000191 0.000066 0.082027 0.026272 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.241181e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 741.2796881022 146 344 146 46 46 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 21 21 21 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 0 170.10449999999997 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,5,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.1,11.2,13.1/rA:21OO1NN2N1CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s4;s3;s6;s7;s7;s1s2s6;s8;s9;s11s12;s6;s8;s9;s3;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337223 0.000000 3.699689 2.739287 0.000000 4.224817 2.662612 1.301500 0.000000 4.911011 3.074034 2.467314 1.166649 0.000000 2.378359 2.472623 1.546984 2.523832 3.558820 0.000000 2.991566 3.567176 2.458172 3.699350 4.829752 1.509389 0.000000 3.489885 3.786629 3.136909 4.286242 5.377513 2.544508 1.422332 0.000000 3.875950 4.851448 3.440506 4.693967 5.823403 2.528786 1.419779 2.464341 0.000000 1.366747 1.247885 2.490342 2.914011 3.635118 1.547372 2.590431 3.085622 3.762458 0.000000 4.622484 5.164525 4.399762 5.596806 6.708448 3.833495 2.447745 1.408881 2.834687 4.436045 0.000000 4.917414 5.987651 4.625106 5.918378 7.074117 3.825327 2.448569 2.836790 1.410788 4.929608 2.456568 0.000000 5.230245 6.116756 5.012403 6.296244 7.453663 4.331899 2.822558 2.448214 2.446671 5.201531 1.417365 1.414920 0.000000 2.651353 3.138179 2.152055 2.912862 3.817343 1.105970 2.162752 3.455122 2.610157 2.168195 4.606436 4.015696 4.827695 0.000000 3.436373 3.216887 3.126442 4.044074 5.018978 2.769423 2.195469 1.097491 3.462103 2.849814 2.172473 3.934168 3.440794 3.830675 0.000000 4.104178 5.160852 3.643440 4.774464 5.829685 2.738892 2.189106 3.459605 1.096633 4.039955 3.931288 2.175621 3.439831 2.356677 4.371950 0.000000 4.488646 3.601807 1.030657 1.989129 3.086894 2.234842 2.555420 3.034750 3.384129 3.344231 4.093500 4.364150 4.654594 2.851820 3.134573 3.709487 0.000000 5.304041 5.677964 5.159370 6.268096 7.326712 4.715274 3.441234 2.173228 3.928915 5.113464 1.094254 3.446470 2.180811 5.577605 2.498700 5.025498 4.812778 0.000000 5.752678 6.961428 5.494804 6.768258 7.909482 4.701176 3.440641 3.930775 2.174073 5.857197 3.447672 1.094013 2.180042 4.697522 5.028106 2.502315 5.214665 4.349636 0.000000 6.225762 7.160223 6.068308 7.349268 8.506503 5.426532 3.917196 3.437979 3.437420 6.262881 2.179559 2.177853 1.094645 5.900785 4.341147 4.342122 5.642838 2.508454 2.509162 0.000000 0.996591 2.497065 4.459754 4.800650 5.326264 3.282780 3.918048 4.216363 4.842560 1.977331 5.308718 5.814276 6.015148 3.571239 3.978266 5.087613 5.285759 5.858920 6.652832 6.965627 0.000000 C8H8N3O2(1+) 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 0 170.10449999999997 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,5,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.1,11.2,13.1/rA:21OO1NN2N1CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s4;s3;s6;s7;s7;s1s2s6;s8;s9;s11s12;s6;s8;s9;s3;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4761403 0.4917012 0.4391117 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= 4465 NPrTT= 23302 LenC2= 4167 LenP2D= 14652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.05D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -622.946758111060 -615.225617738987 7.721140372073 -622.385118888648 -7.159501149661 -619.697661187264 2.687457701384 -623.169593943709 -3.471932756445 -623.158767653029 0.010826290680 -623.183015021707 -0.024247368678 -623.231635395125 -0.048620373418 -623.231974840752 -0.000339445627 -623.232053799711 -0.000078958959 -623.232068810052 -0.000015010341 -623.232071703061 -0.000002893009 -623.232095774326 -0.000024071265 -623.232095799713 -0.000000025387 -623.232095863694 -0.000000063981 -623.232095903001 -0.000000039307 -623.232095922023 -0.000000019022 -623.232095923449 -0.000000001427 -623.232095923521 -0.000000000072 -623.232095923548 -0.000000000027 -623.232095923549 0.000000000000 -623.232095924 21 6.203287075590e+02 -2.922110437977e+03 9.372699463920e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59256142. IVT= 85408 IEndB= 85408 NGot= 2818572288 MDV= 2760904335 LenX= 2760904335 LenY= 2760882578 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177111. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.97D-15 1.52D-09 XBig12= 1.22D+03 2.90D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.97D-15 1.52D-09 XBig12= 4.56D+02 7.47D+00. 63 vectors produced by pass 2 Test12= 6.97D-15 1.52D-09 XBig12= 3.88D+00 3.80D-01. 63 vectors produced by pass 3 Test12= 6.97D-15 1.52D-09 XBig12= 2.33D-03 1.20D-02. 50 vectors produced by pass 4 Test12= 6.97D-15 1.52D-09 XBig12= 4.90D-07 7.16D-05. 8 vectors produced by pass 5 Test12= 6.97D-15 1.52D-09 XBig12= 5.29D-11 7.28D-07. 2 vectors produced by pass 6 Test12= 6.97D-15 1.52D-09 XBig12= 4.84D-15 7.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 312 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.676 -10.923 76.389 2.978 6.105 91.061 505.114 -46.767 124.118 20.796 15.386 191.568 (Enter /mnt/data/applications/G09/g09/l716.exe) PT655.800S 2017-08-27T22:27:30.000+02:00 -18.97718 -18.94059 -14.39556 -14.33895 -14.31750 -10.21426 -10.16674 -10.08316 -10.06055 -10.06041 -10.05031 -10.04955 -10.04831 -1.28604 -1.19133 -1.14740 -1.11352 -0.95283 -0.90490 -0.82530 -0.82360 -0.81516 -0.75733 -0.70749 -0.69917 -0.67995 -0.66547 -0.62633 -0.61820 -0.61090 -0.60584 -0.57933 -0.56818 -0.55053 -0.53964 -0.52133 -0.51991 -0.49724 -0.47533 -0.46756 -0.45399 -0.44670 -0.44302 -0.41014 -0.37794 -0.37396 -0.32793 -0.27654 -0.22384 -0.21147 -0.18333 -0.16294 -0.11679 -0.09367 -0.07643 -0.05382 -0.04332 -0.03560 -0.01602 -0.00875 0.00773 0.02013 0.02272 0.04083 0.05117 0.07018 0.07778 0.09623 0.11328 0.12976 0.13662 0.14443 0.15305 0.15620 0.16263 0.17563 0.18198 0.19604 0.21471 0.21750 0.22646 0.23504 0.24648 0.24964 0.25508 0.26531 0.27634 0.28386 0.28617 0.30607 0.31853 0.33569 0.34601 0.34907 0.36350 0.37930 0.40880 0.43401 0.44615 0.46550 0.47943 0.48513 0.49573 0.51319 0.52389 0.55512 0.57226 0.58781 0.61182 0.63506 0.63835 0.68571 0.73116 0.74016 0.78003 0.78177 0.80201 0.81873 0.84205 0.86893 0.88564 0.91542 0.97119 1.00084 1.04050 1.05818 1.11545 1.18965 1.21931 1.31771 1.36933 1.45877 1.55722 22.13465 22.27185 22.37099 22.40767 22.45339 22.50063 22.53198 22.62625 30.88079 31.24778 31.27930 41.29951 41.36845 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 21 O O N N N C C C C C C C C H H H H H H H H -0.362202 -0.211233 -0.265845 0.143664 0.175907 -0.270925 0.445948 -0.345476 -0.382502 0.190978 -0.203612 -0.203513 -0.206297 0.325312 0.258139 0.250274 0.437521 0.262624 0.265054 0.267725 0.428458 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N C C C C C C C C 0.066256 -0.211233 0.171676 0.143664 0.175907 0.054387 0.445948 -0.087337 -0.132228 0.190978 0.059012 0.061541 0.061428 1.00000 4.83754779e-01 -1.12743086e+00 -3.21675861e-01 2.04675734e+02 -1.09227575e+01 7.63885916e+01 2.97821368e+00 6.10502028e+00 9.10613105e+01 -9.9619 -0.0006 -0.0006 -0.0003 0.7836 9.9331 29.3138 39.2720 60.0215 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 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