Gaussian 09 GINC-KIMIK2024 CBGUSER 000005801 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 102.0703 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ONC3C3C3C3C3C3HHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5206.inp" -scrdir="/scratch/" chk=000005801.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 000005801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 4 15 3 13 14 4 5 6 7 9 8 10 8 11 12 1.363 0.9726 1.4119 1.0112 1.0114 1.3948 1.3949 1.3949 1.3948 1.0871 1.3949 1.0868 1.3948 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 4 3 3 13 2 2 4 1 1 3 3 3 7 4 4 8 5 5 8 6 6 7 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 15 13 14 14 4 5 5 3 6 6 7 9 9 8 10 10 8 11 11 7 12 12 109.0761 120.1389 119.797 120.0633 120.6036 119.3963 120.0001 120.9053 119.0944 120.0003 120.0032 120.7423 119.2545 119.9961 120.8087 119.1952 119.9967 120.0142 119.989 120.0036 120.0036 119.9928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 14 14 2 2 5 5 2 2 4 4 1 1 3 3 3 3 9 9 4 4 10 10 5 5 11 11 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 4 4 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 3 6 4 5 4 5 1 6 1 6 7 9 7 9 8 10 8 10 8 11 8 11 7 12 7 12 6 12 6 12 -179.9992 -0.004 179.8574 -0.2038 0.1892 -179.872 -0.0475 179.9574 -179.9859 0.019 -179.9486 0.0406 -0.0095 179.9798 179.9858 0.0027 -0.019 179.998 0.0 179.9973 -179.9894 0.0079 0.0095 -179.9926 179.9928 -0.0092 0.0 -179.998 -179.9973 0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 10059 LenC2= 1918 LenP2D= 7343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 6.41D-04 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01533 0.01534 0.01957 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02161 0.02181 0.14491 0.16000 0.16000 0.16000 0.16006 0.16188 0.16441 0.19286 0.22072 0.23022 0.25025 0.25241 0.35133 0.35180 0.35260 0.35300 0.39101 0.42400 0.42994 0.44533 0.45745 0.45807 0.46338 0.46637 0.48192 0.52913 0.54941 RFO step: Lambda=-2.52668165D-06. 1 2 0.00087320 0.00000086 0.00000089 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.67940 1.86651 2.63013 1.91713 1.92032 2.69990 2.68461 2.65606 2.67089 2.07314 2.67831 2.07642 2.67036 2.07045 2.06833 1.93646 2.11330 2.07724 2.09265 2.07267 2.15418 2.05634 1.99785 2.16533 2.12000 2.10868 2.07656 2.09794 2.09449 2.09036 2.09834 2.10453 2.08419 2.09447 2.08233 2.09390 2.10696 3.14154 -0.00008 3.14022 -0.00156 0.00076 -3.14102 -0.00025 3.14137 3.14152 -0.00005 -3.14140 0.00016 0.00001 3.14157 -3.14153 0.00005 0.00004 -3.14158 0.00003 -3.14159 -3.14152 0.00004 0.00000 -3.14158 -3.14157 0.00003 -0.00004 3.14155 3.14158 -0.00002 0.00044 -0.00025 0.00027 -0.00005 0.00001 -0.00031 -0.00036 -0.00015 0.00027 -0.00009 0.00029 -0.00016 -0.00041 -0.00004 -0.00004 -0.00032 0.00002 -0.00002 -0.00001 -0.00004 0.00009 -0.00005 0.00012 -0.00033 0.00021 -0.00001 0.00017 -0.00016 -0.00012 0.00023 -0.00011 0.00007 -0.00007 -0.00001 -0.00010 0.00005 0.00005 0.00000 0.00000 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 0.00102 0.00011 -0.00046 -0.00006 0.00006 0.00044 -0.00015 -0.00087 -0.00011 -0.00007 0.00018 -0.00021 -0.00056 -0.00005 -0.00010 -0.00022 0.00043 -0.00044 0.00001 -0.00005 0.00065 -0.00061 -0.00047 -0.00022 0.00069 0.00002 0.00004 -0.00006 -0.00036 0.00018 0.00018 0.00028 -0.00016 -0.00012 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00009 0.00009 -0.00007 -0.00007 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00045 -0.00053 0.00082 -0.00006 0.00000 -0.00088 -0.00072 0.00018 0.00075 -0.00020 0.00065 -0.00030 -0.00049 -0.00006 -0.00003 -0.00209 -0.00005 0.00011 -0.00005 -0.00017 0.00020 -0.00003 0.00052 -0.00107 0.00055 -0.00012 0.00108 -0.00096 -0.00034 0.00125 -0.00091 0.00030 -0.00036 0.00006 -0.00036 0.00015 0.00021 0.00001 0.00001 0.00038 0.00046 -0.00024 -0.00015 0.00009 0.00009 0.00001 0.00001 -0.00009 -0.00007 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00147 -0.00042 0.00037 -0.00012 0.00006 -0.00044 -0.00087 -0.00069 0.00064 -0.00027 0.00083 -0.00051 -0.00105 -0.00012 -0.00013 -0.00231 0.00038 -0.00033 -0.00005 -0.00022 0.00085 -0.00064 0.00005 -0.00129 0.00124 -0.00010 0.00112 -0.00102 -0.00069 0.00142 -0.00073 0.00058 -0.00052 -0.00006 -0.00038 0.00017 0.00021 0.00000 0.00001 0.00047 0.00055 -0.00031 -0.00023 0.00011 0.00010 0.00003 0.00002 -0.00010 -0.00007 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 2.68088 1.86609 2.63049 1.91701 1.92038 2.69946 2.68374 2.65537 2.67153 2.07287 2.67914 2.07591 2.66930 2.07033 2.06820 1.93415 2.11367 2.07691 2.09260 2.07245 2.15503 2.05570 1.99790 2.16404 2.12124 2.10858 2.07768 2.09692 2.09380 2.09178 2.09761 2.10511 2.08367 2.09441 2.08195 2.09407 2.10717 3.14154 -0.00007 3.14068 -0.00101 0.00045 -3.14125 -0.00014 3.14147 3.14155 -0.00003 -3.14149 0.00008 0.00000 3.14158 -3.14154 0.00002 0.00003 -3.14159 0.00002 -3.14158 -3.14155 0.00003 0.00000 -3.14159 -3.14157 0.00002 -0.00002 3.14157 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000441 0.000144 0.004529 0.000873 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.464492e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 4 15 3 13 14 4 5 6 7 9 8 10 8 11 12 1.4179 0.9877 1.3918 1.0145 1.0162 1.4287 1.4206 1.4055 1.4134 1.0971 1.4173 1.0988 1.4131 1.0956 1.0945 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004|-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 4 3 3 13 2 2 4 1 1 3 3 3 7 4 4 8 5 5 8 6 6 7 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 15 13 14 14 4 5 5 3 6 6 7 9 9 8 10 10 8 11 11 7 12 12 110.9509 121.0829 119.017 119.9 118.7553 123.4254 117.8193 114.4685 124.0644 121.4671 120.8187 118.9781 120.2031 120.0055 119.7688 120.2257 120.5807 119.4153 120.004 119.3087 119.9716 120.7197 -DE/DX = -0.0003|-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 = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 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 15 15 13 13 14 14 2 2 5 5 2 2 4 4 1 1 3 3 3 3 9 9 4 4 10 10 5 5 11 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 4 4 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 3 6 4 5 4 5 1 6 1 6 7 9 7 9 8 10 8 10 8 11 8 11 7 12 7 12 6 12 6 179.9969 -0.0047 179.9211 -0.0894 0.0433 -179.9673 -0.0142 179.9873 179.9958 -0.0027 -179.9887 0.0089 0.0008 179.9984 -179.9962 0.0027 0.0022 -179.999 0.0015 -180.0 -179.9961 0.0025 0.0002 -179.9993 -179.9986 0.0019 -0.002 179.9975 179.9994 -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 0 102.0703 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ONC3C3C3C3C3C3HHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;; 0.000000 2.814041 0.000000 2.399180 1.411937 0.000000 1.362979 2.438082 1.394804 0.000000 3.667336 2.423376 1.394895 2.415951 0.000000 2.377473 3.711387 2.415955 1.394896 2.789707 0.000000 4.152655 3.701738 2.416028 2.789790 1.394848 2.416038 0.000000 3.653208 4.201580 2.789696 2.416028 2.415869 1.394947 1.394804 0.000000 4.557290 2.660154 2.162852 3.406088 1.087134 3.876776 2.146986 3.395997 0.000000 2.626917 4.597727 3.406181 2.163244 3.876394 1.086765 3.395378 2.146132 4.963407 0.000000 5.238785 4.575406 3.400392 3.875933 2.154290 3.400239 1.086143 2.153982 2.469438 4.289989 0.000000 4.528894 5.287697 3.875819 3.400317 3.400094 2.154248 2.154005 1.086122 4.290795 2.468189 2.480639 0.000000 3.825003 1.011185 2.109451 3.349801 2.626540 4.521281 4.014882 4.784392 2.429779 5.477588 4.715660 5.854864 0.000000 2.492214 1.011402 2.106125 2.644402 3.337136 4.031235 4.516031 4.790759 3.667561 4.749402 5.461045 5.862581 1.752170 0.000000 0.972622 3.773609 3.197529 1.915783 4.331704 2.378081 4.555153 3.767651 5.305397 2.197395 5.622121 4.466689 4.782660 3.454269 0.000000 3.2148153 2.2837317 1.3352211 -9.88769 -9.88554 -9.88408 -0.98793 -0.82573 -0.75805 -0.66781 -0.65810 -0.57362 -0.53882 -0.49662 -0.46502 -0.45665 -0.39928 -0.39535 -0.38146 -0.36726 -0.33632 -0.30912 -0.29421 -0.29293 -0.26162 -0.19888 -0.15640 -0.01894 0.00113 0.03711 0.07809 0.10418 0.13211 0.13443 0.15095 0.15553 0.17920 0.19791 0.21498 0.24116 0.24710 0.28198 0.28548 0.29637 0.33475 0.33811 0.34665 0.37725 0.38736 0.39400 0.40323 0.40974 0.41350 0.41593 0.44383 0.45479 0.49155 0.49601 0.49821 0.52786 0.54947 0.62091 0.65042 0.66340 0.70677 0.71773 0.72551 0.73856 0.81062 0.88697 0.90342 0.91952 0.94325 0.98682 1.00584 1.08482 1.11171 1.12909 1.15603 1.20479 1.27226 1.42824 1.48028 1.74630 22.26292 22.54924 22.59497 22.67428 22.67936 22.80459 31.50926 41.53229 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 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 -18.78881 -13.99119 -9.95004 -9.93688 -9.89297 -9.88769 -9.88554 -9.88408 -0.98793 -0.82573 -0.75805 -0.66781 -0.65810 -0.57362 -0.53882 -0.49662 -0.46502 -0.45665 -0.39928 -0.39535 -0.38146 -0.36726 -0.33632 -0.30912 -0.29421 -0.29293 -0.26162 -0.19888 -0.15640 -0.01894 0.00113 0.03711 0.07809 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2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13219 0.85956 0.94101 0.88137 1.15149 1.01902 1.32459 0.38625 0.21676 0.53016 1.15901 0.83145 0.80798 0.75666 0.95593 0.96748 1.23318 0.21312 0.19795 0.58451 1.17434 0.81407 0.76646 0.28628 0.86804 0.90903 0.82058 -0.06594 -0.10761 0.19101 1.17428 0.81403 0.77117 0.24464 0.82526 0.90884 0.86400 0.04424 -0.05403 0.20363 1.17428 0.81415 0.74730 0.50858 0.91315 0.92975 0.81268 0.05642 0.15832 0.26706 1.17429 0.81415 0.74668 0.51296 0.91912 0.92401 0.81401 0.04722 0.16640 0.28541 1.17436 0.81418 0.75331 0.50187 0.93232 0.92290 0.77573 0.09746 0.01414 0.24960 1.17434 0.81420 0.75136 0.49164 0.92772 0.91905 0.79018 0.10364 0.02079 0.25367 0.51913 0.25661 0.51934 0.26880 0.52081 0.25381 0.52053 0.25366 0.49810 0.20250 0.49290 0.18338 0.49065 0.14939 0.6621 -0.3136 -0.0079 0.7327 -43.3056 -33.4997 -52.3125 1.4996 -0.0227 -0.0171 -0.2663 9.5395 -9.2732 1.4996 -0.0227 -0.0171 0.3047 -8.6973 0.0024 12.0729 7.6062 -0.0446 1.6628 -2.1574 -0.0234 -0.0365 -551.3929 -336.6475 -55.9549 19.1656 -0.1178 -11.9538 -0.0617 0.0079 0.0072 -146.9919 -126.6388 -95.3039 -0.0743 -0.0582 -5.0879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ONC3C3C3C3C3C3HHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;; 0.000000 2.686479 0.000000 2.393692 1.391803 0.000000 1.417880 2.427261 1.428727 0.000000 3.696502 2.476622 1.420636 2.440067 0.000000 2.493671 3.724468 2.472503 1.405527 2.826002 0.000000 4.227093 3.757510 2.464390 2.811949 1.413375 2.442610 0.000000 3.772076 4.251001 2.860115 2.444714 2.454923 1.417300 1.413092 0.000000 4.567000 2.726296 2.175286 3.435367 1.097057 3.923059 2.182024 3.448284 0.000000 2.754132 4.598069 3.463028 2.171734 3.924761 1.098793 3.441892 2.187240 5.021815 0.000000 5.322271 4.644306 3.450619 3.907563 2.172355 3.438114 1.095633 2.178453 2.503381 4.351797 0.000000 4.667993 5.345372 3.954624 3.435295 3.449448 2.180969 2.185170 1.094514 4.356128 2.517229 2.520108 0.000000 3.699338 1.014504 2.103400 3.357868 2.716666 4.565258 4.117792 4.875582 2.541158 5.507823 4.837489 5.958995 0.000000 2.284320 1.016190 2.083714 2.597659 3.378925 3.999224 4.547532 4.802877 3.734046 4.692333 5.509485 5.878284 1.757746 0.000000 0.987715 3.671424 3.244055 1.996868 4.428678 2.569738 4.713889 3.974592 5.382054 2.410145 5.798083 4.703006 4.685183 3.242836 0.000000 3.2866994 2.1606255 1.3036356 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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 10059 LenC2= 1918 LenP2D= 7311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 6.81D-04 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -362.172593947772 -362.221843023619 -0.049249075847 -362.324136427516 -0.102293403897 -362.329689647222 -0.005553219706 -362.337091663081 -0.007402015858 -362.337725195608 -0.000633532527 -362.337732043327 -0.000006847719 -362.337736038817 -0.000003995490 -362.337691137931 0.000044900886 -362.337691134511 0.000000003420 -362.337691294633 -0.000000160122 -362.337691328740 -0.000000034106 -362.337691335081 -0.000000006341 -362.337691335122 -0.000000000041 -362.337691335140 -0.000000000018 -362.337691335137 0.000000000003 -362.337691335 16 3.609939437523e+02 -1.545926118039e+03 4.724627719516e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10937760. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.60493045e-01 -1.23388495e-01 -3.09700516e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.040801930 0.001682498 -0.000006619 -0.006968734 -0.011523991 -0.000046997 0.036467291 0.029134755 0.000074712 -0.027974621 -0.009365041 -0.000021889 -0.012556944 0.005819806 -0.000011407 -0.006770209 0.000107204 0.000016055 -0.008996746 0.006484250 -0.000004077 -0.014658770 -0.007120418 -0.000007683 0.003015520 0.005937723 -0.000001416 0.001748916 -0.008503843 -0.000002848 -0.005260272 0.003430486 0.000000175 -0.005212994 -0.003309420 0.000001839 0.000749721 0.002352493 0.000000306 0.003559480 -0.001392334 0.000006757 0.002056433 -0.013734168 0.000003092 0.040801930 0.011484091 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -362.345862156530 -362.345891882940 -0.000029726410 -362.345885373192 0.000006509748 -362.345901339138 -0.000015965947 -362.345901766483 -0.000000427344 -362.345901802202 -0.000000035719 -362.345901806074 -0.000000003872 -362.345901806213 -0.000000000140 -362.345901806234 -0.000000000021 -362.345901806237 -0.000000000003 -362.345901806 10 3.605284464907e+02 -1.537178601520e+03 4.684159696850e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10937441. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 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 -18.789848 -13.996057 -9.953077 -9.941618 -9.899348 -9.891836 -9.891238 -9.889067 -0.964025 -0.829126 -0.750456 -0.662851 -0.651917 -0.565998 -0.536371 -0.484698 -0.464955 -0.458241 -0.397974 -0.386510 -0.376002 -0.356384 -0.337780 -0.303968 -0.297349 -0.287560 -0.262339 -0.198871 -0.157202 -0.019693 -0.005034 0.030910 0.078098 0.100732 0.122426 0.131416 0.148024 0.154274 0.166786 0.176375 0.214422 0.235059 0.239133 0.276155 0.284902 0.288010 0.338394 0.340213 0.349183 0.370959 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-0.06090 0.03377 -0.08418 -0.03811 -0.05540 -0.04346 0.01605 0.01278 0.00000 -0.07462 0.04272 -0.08208 -0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 1.20272 0.63968 -0.42173 -0.00006 -0.14122 -0.30230 -0.03930 0.08631 0.70166 -0.03391 0.33429 0.66348 0.58762 -0.00009 0.15992 -0.02361 -0.00002 0.00007 -0.18159 0.03384 0.15710 -0.25537 -0.00099 -0.00097 0.11764 -0.06570 0.19054 0.16013 -0.42134 -0.00097 -0.00039 -0.37905 0.06095 -0.00187 0.14978 0.11867 0.49031 0.00344 -0.60220 -0.88398 -1.45135 -0.24702 0.10447 -0.96320 0.19148 -0.42635 -0.54179 0.51918 0.37370 0.29556 -0.13282 -0.02313 0.24095 0.21246 0.35874 -0.01234 -0.02103 0.03171 0.07262 0.02399 -0.01268 -0.02201 -0.00715 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13228 0.85950 0.94256 0.90211 1.10587 1.02723 1.32701 0.38985 0.24921 0.54417 1.15901 0.83144 0.80979 0.75209 0.96020 0.97616 1.22420 0.20868 0.19876 0.56966 1.17438 0.81411 0.76641 0.30784 0.86666 0.90400 0.80522 -0.06617 -0.09490 0.19520 1.17439 0.81405 0.76786 0.31208 0.79735 0.88929 0.86020 0.01726 -0.01374 0.21914 1.17433 0.81420 0.74548 0.52000 0.89718 0.92068 0.81325 0.04873 0.15681 0.27618 1.17434 0.81419 0.74601 0.51941 0.90401 0.92189 0.80616 0.02264 0.15620 0.28355 1.17441 0.81421 0.75364 0.51390 0.92307 0.91460 0.76926 0.09327 0.01237 0.25316 1.17437 0.81425 0.75020 0.50981 0.91568 0.90814 0.79099 0.10459 0.01549 0.26266 0.51514 0.26854 0.51363 0.27646 0.51643 0.26484 0.51603 0.26180 0.49619 0.20380 0.48762 0.17483 0.48276 0.15823 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C H H H H H H H -0.479784 -0.689981 0.327247 0.162132 -0.366844 -0.348403 -0.221883 -0.246179 0.216318 0.209915 0.218724 0.222169 0.300013 0.337551 0.359004 0.00000 4.00766805e-01 -1.32548191e-01 -1.23105786e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0186 -0.3369 -0.0031 1.0729 -42.2992 -33.5202 -52.7408 1.0383 -0.0094 -0.0091 0.5542 9.3332 -9.8874 1.0383 -0.0094 -0.0091 3.8351 -9.7295 0.0153 15.1682 5.2950 -0.0116 2.5768 -2.2874 -0.0111 -0.0170 -575.4770 -335.8832 -56.8966 15.3839 -0.0109 -13.0560 -0.0209 0.0542 0.0256 -142.4507 -133.0508 -94.8221 -0.0347 -0.0214 -4.1567 0 -362.3459018 8.282E-9 3.073E-4 0.4120167,6.9390076,-7.3510243,0.7719848,-0.0069772,-0.0067621 C01[X(C6H7N1O1)] 0.4007668 -0.1325482 -0.0012311 @ 0.000514126 -0.000510093 0.000001483 0.000240130 0.000145927 -0.000020378 -0.000558266 -0.000225766 0.000009799 -0.000686429 0.000771592 0.000000076 0.000725945 0.000049696 -0.000001923 0.000728749 -0.000483605 -0.000000678 -0.000217040 -0.000542279 -0.000000228 -0.000384966 0.000499340 0.000000304 -0.000160761 -0.000089611 0.000000259 -0.000160695 0.000159232 -0.000000272 0.000051590 0.000002256 0.000000120 0.000032190 0.000022033 -0.000000587 0.000013562 -0.000053300 0.000008232 0.000007019 -0.000010505 0.000003961 -0.000145156 0.000265082 -0.000000171 102.0703 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ONC3C3C3C3C3C3HHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000005801 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H7NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ONC3C3C3C3C3C3HHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28387.inp" -scrdir="/scratch/" chk=000005801-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 000005801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000771 0.000307 0.005127 0.001234 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.186240e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 345.8882891058 94 220 94 29 29 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ONC3C3C3C3C3C3HHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;; 0.000000 2.686479 0.000000 2.393692 1.391804 0.000000 1.417880 2.427261 1.428727 0.000000 3.696501 2.476622 1.420635 2.440067 0.000000 2.493671 3.724468 2.472503 1.405527 2.826002 0.000000 4.227092 3.757509 2.464389 2.811948 1.413375 2.442609 0.000000 3.772076 4.251001 2.860115 2.444714 2.454923 1.417299 1.413093 0.000000 4.567000 2.726295 2.175286 3.435366 1.097057 3.923058 2.182024 3.448284 0.000000 2.754132 4.598069 3.463028 2.171734 3.924761 1.098793 3.441891 2.187240 5.021814 0.000000 5.322270 4.644305 3.450618 3.907563 2.172356 3.438113 1.095633 2.178453 2.503381 4.351796 0.000000 4.667994 5.345372 3.954624 3.435295 3.449449 2.180969 2.185170 1.094514 4.356129 2.517229 2.520108 0.000000 3.699339 1.014504 2.103401 3.357868 2.716665 4.565258 4.117792 4.875582 2.541158 5.507823 4.837488 5.958995 0.000000 2.284320 1.016191 2.083714 2.597659 3.378925 3.999224 4.547531 4.802877 3.734045 4.692333 5.509484 5.878284 1.757747 0.000000 0.987716 3.671425 3.244055 1.996869 4.428679 2.569738 4.713889 3.974593 5.382054 2.410145 5.798083 4.703006 4.685184 3.242837 0.000000 C6H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ONC3C3C3C3C3C3HHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;; 3.2866993 2.1606258 1.3036357 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 10059 LenC2= 1918 LenP2D= 7311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 6.81D-04 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -362.190493182719 -362.232621285011 -0.042128102292 -362.330083734590 -0.097462449579 -362.337033758610 -0.006950024021 -362.345067844640 -0.008034086029 -362.345884687283 -0.000816842643 -362.345894341840 -0.000009654557 -362.345899994890 -0.000005653050 -362.345901843329 -0.000001848440 -362.345901788970 0.000000054359 -362.345901987028 -0.000000198058 -362.345902011042 -0.000000024014 -362.345902018217 -0.000000007175 -362.345902018316 -0.000000000099 -362.345902018352 -0.000000000036 -362.345902018354 -0.000000000003 -362.345902018 16 3.605284473252e+02 -1.537178613789e+03 4.684159753393e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10938161. IVT= 46936 IEndB= 46936 NGot= 2818572288 MDV= 2808555008 LenX= 2808555008 LenY= 2808545731 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818572040 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10931686. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.93D-15 2.08D-09 XBig12= 2.60D+02 1.06D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.93D-15 2.08D-09 XBig12= 4.93D+01 1.19D+00. 45 vectors produced by pass 2 Test12= 3.93D-15 2.08D-09 XBig12= 2.63D-01 8.10D-02. 45 vectors produced by pass 3 Test12= 3.93D-15 2.08D-09 XBig12= 5.77D-05 1.42D-03. 31 vectors produced by pass 4 Test12= 3.93D-15 2.08D-09 XBig12= 1.12D-08 1.47D-05. 3 vectors produced by pass 5 Test12= 3.93D-15 2.08D-09 XBig12= 8.54D-13 1.23D-07. 1 vectors produced by pass 6 Test12= 3.93D-15 2.08D-09 XBig12= 4.20D-16 5.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 215 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.479 -3.371 87.569 -0.002 -0.001 31.594 213.370 -9.496 174.119 -0.010 0.000 43.723 (Enter /mnt/data/applications/G09/g09/l716.exe) PT214S 2017-04-14T00:46:02.000+02:00 -18.78985 -13.99606 -9.95308 -9.94162 -9.89935 -9.89184 -9.89124 -9.88907 -0.96402 -0.82913 -0.75046 -0.66285 -0.65192 -0.56600 -0.53637 -0.48470 -0.46495 -0.45824 -0.39797 -0.38651 -0.37600 -0.35638 -0.33778 -0.30397 -0.29735 -0.28756 -0.26234 -0.19887 -0.15720 -0.01969 -0.00503 0.03091 0.07810 0.10073 0.12243 0.13142 0.14802 0.15427 0.16679 0.17637 0.21442 0.23506 0.23913 0.27615 0.28490 0.28801 0.33839 0.34021 0.34918 0.37096 0.38279 0.38967 0.40378 0.40539 0.41067 0.41207 0.43218 0.44706 0.48556 0.49136 0.49451 0.52698 0.54559 0.62084 0.62706 0.64936 0.69499 0.70130 0.71976 0.72484 0.80296 0.87618 0.91085 0.92762 0.93291 0.97811 0.99602 1.07812 1.11483 1.12985 1.17197 1.19841 1.26745 1.43194 1.47267 1.73272 22.26399 22.54622 22.58946 22.65424 22.66673 22.77842 31.50542 41.52241 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C H H H H H H H -0.479783 -0.689983 0.327251 0.162130 -0.366846 -0.348403 -0.221884 -0.246178 0.216318 0.209915 0.218724 0.222169 0.300013 0.337552 0.359004 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.120780 -0.052418 0.327251 0.162130 -0.150528 -0.138488 -0.003160 -0.024009 0.00000 4.00468934e-01 1.33450345e-01 1.17631181e-03 9.94794030e+01 -3.37076125e+00 8.75694935e+01 -1.90290115e-03 -1.39920883e-03 3.15939675e+01 -10.3554 -0.0012 -0.0011 -0.0005 5.8974 10.4677 178.2831 273.0916 300.1826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 178.2822 273.0915 300.1822 314.8917 344.7999 421.2521 435.0437 476.3079 525.5645 559.5411 571.9164 720.5133 730.7384 748.2214 822.3619 839.7590 888.9349 945.7222 1006.7458 1040.4022 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