Gaussian 09 GINC-KIMIK2032 CBGUSER 000259645 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:11,10,9,7,5,6,3,4,8,2,1/E:(5,6)(7,8)/CRV:2.2,3.2,4.3,5.3,6.3,7.3,8.3,10.3/rA:21OC3C3C3C3C3C3CC2C2CHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s8;s9;s10;s3;s4;s5;s6;s7;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30732.inp" -scrdir="/scratch/" chk=000259645.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259645 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 5 6 6 7 8 8 8 9 10 11 11 11 2 8 3 4 5 12 6 13 7 14 7 15 16 9 17 18 10 11 19 20 21 1.3751 1.4699 1.3999 1.4126 1.4011 1.0828 1.3894 1.087 1.3946 1.09 1.4047 1.09 1.0863 1.4387 1.1097 1.1097 1.2075 1.4317 1.1044 1.105 1.1054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 1 9 9 17 10 10 10 19 19 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 8 3 4 4 5 12 12 6 13 13 7 14 14 7 15 15 6 16 16 9 17 18 17 18 18 19 20 21 20 21 21 117.5805 125.7187 112.4184 121.8628 118.1884 122.0221 119.7895 118.5168 119.3842 122.099 120.9114 119.1757 119.9129 120.6003 119.733 119.6667 119.9203 120.2655 119.8142 104.6227 108.1964 108.1915 112.2555 112.2506 110.9692 111.7436 111.6101 111.4221 107.3664 107.2623 107.1799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 8 9 8 9 9 10 9 10 10 11 10 11 13 13 13 13 -1 -1 -2 -2 178.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.7779 180.0077 180.0175 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 8 8 2 2 2 1 1 4 4 1 1 3 3 2 2 12 12 2 2 13 13 3 3 14 14 4 4 15 15 1 1 1 17 17 17 18 18 18 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 2 2 8 8 8 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 3 4 9 17 18 5 12 5 12 6 13 6 13 7 14 7 14 7 15 7 15 6 16 6 16 5 16 5 16 19 20 21 19 20 21 19 20 21 -0.0511 179.9611 -179.975 -60.1216 60.1796 -179.9936 0.0011 -0.0069 179.9878 179.9894 -0.013 0.0011 179.9987 0.0041 -179.9966 -179.9907 0.0085 0.0076 -179.9898 -179.9899 0.0127 0.0043 -179.9925 -179.9949 0.0082 -0.0103 179.9865 179.9871 -0.0161 -165.8878 73.9331 -45.9428 77.1587 -43.0203 -162.8962 -48.95 -169.129 70.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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= 3741 NPrTT= 19176 LenC2= 3439 LenP2D= 12010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 9.41D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00768 0.01445 0.01996 0.02022 0.02025 0.02069 0.02083 0.02087 0.02103 0.02116 0.02129 0.02160 0.03353 0.03556 0.03845 0.05426 0.06201 0.06884 0.10707 0.11866 0.13780 0.13982 0.15975 0.16000 0.16000 0.16000 0.16003 0.16104 0.16825 0.21721 0.21999 0.22715 0.23344 0.25711 0.30493 0.32465 0.32632 0.32876 0.33105 0.33250 0.33571 0.34808 0.34866 0.35066 0.35253 0.35936 0.39348 0.40204 0.41510 0.41911 0.44500 0.45424 0.45922 0.48426 0.51453 0.99323 RFO step: Lambda=-1.95486585D-06. 1 2 3 0.00172197 0.00000203 0.00000000 0.00000088 0.00000014 0.00000014 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 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.65981 2.80692 2.68049 2.67990 2.67458 2.06738 2.65980 2.06830 2.66657 2.07121 2.67904 2.07077 2.06921 2.76301 2.09853 2.09851 2.32994 2.77768 2.08928 2.08861 2.08880 2.03299 2.18020 2.00467 2.09832 2.08087 2.12245 2.07987 2.09076 2.06877 2.12366 2.11053 2.07802 2.09463 2.10436 2.08342 2.09541 2.08153 2.10123 2.10043 1.90100 1.90523 1.90507 1.93051 1.93047 1.89128 1.93714 1.94220 1.93579 1.88274 1.88008 1.88344 3.17141 3.13443 3.14121 3.14331 0.00045 -3.14109 3.14092 -1.03276 1.03155 -3.14149 0.00006 0.00005 -3.14159 3.14147 0.00001 -0.00008 -3.14154 0.00000 -3.14150 -3.14155 0.00014 0.00005 -3.14154 3.14151 -0.00009 -0.00003 -3.14158 3.14147 -0.00009 0.00000 3.14156 -3.14159 -0.00003 -2.89322 1.29547 -0.80535 1.29052 -0.80397 -2.90479 -0.79421 -2.88870 1.29366 0.00004 -0.00033 -0.00034 0.00006 0.00013 0.00003 0.00026 -0.00009 0.00009 0.00000 -0.00001 -0.00001 -0.00002 0.00021 0.00004 0.00004 -0.00015 0.00009 -0.00003 -0.00005 -0.00002 -0.00037 -0.00051 0.00027 0.00023 -0.00011 -0.00005 0.00016 -0.00011 0.00009 0.00002 0.00006 0.00001 -0.00006 -0.00007 0.00002 0.00005 0.00001 -0.00005 0.00004 0.00014 -0.00001 -0.00001 -0.00004 -0.00003 -0.00005 -0.00002 0.00003 0.00007 -0.00005 -0.00004 0.00001 -0.00016 -0.00012 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00024 0.00017 0.00003 0.00012 0.00009 0.00006 0.00000 0.00003 0.00001 0.00004 0.00015 0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00011 -0.00006 0.00005 0.00004 0.00003 -0.00025 -0.00015 0.00014 0.00001 0.00005 -0.00011 0.00006 -0.00005 -0.00007 0.00012 -0.00006 0.00004 0.00002 0.00003 0.00003 -0.00006 0.00002 0.00000 -0.00002 -0.00002 -0.00005 -0.00005 0.00006 0.00007 -0.00001 0.00015 0.00010 0.00012 -0.00013 -0.00008 -0.00019 0.00022 -0.00024 0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00010 0.00003 -0.00004 -0.00009 0.00004 -0.00007 -0.00012 0.00001 0.00072 -0.00131 -0.00080 -0.00016 0.00005 -0.00010 0.00055 -0.00032 0.00016 -0.00010 -0.00039 -0.00010 -0.00013 0.00051 0.00014 0.00015 -0.00042 0.00035 -0.00019 -0.00026 -0.00017 -0.00066 -0.00150 0.00069 0.00081 -0.00068 -0.00006 0.00074 -0.00028 0.00059 -0.00032 0.00038 -0.00001 -0.00037 -0.00027 -0.00004 0.00031 0.00003 -0.00032 0.00029 0.00066 0.00010 0.00009 -0.00027 -0.00021 -0.00037 -0.00035 -0.00013 -0.00002 0.00012 -0.00007 0.00047 -0.00309 0.00003 0.00013 0.00054 0.00002 0.00006 -0.00033 -0.00019 -0.00052 0.00000 -0.00002 -0.00004 -0.00006 0.00000 0.00000 0.00003 0.00003 0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00101 0.00055 0.00071 0.00117 0.00071 0.00088 0.00066 0.00021 0.00037 0.00048 -0.00114 -0.00077 -0.00004 0.00014 -0.00003 0.00055 -0.00029 0.00017 -0.00007 -0.00024 -0.00007 -0.00009 0.00051 0.00013 0.00014 -0.00031 0.00029 -0.00014 -0.00022 -0.00013 -0.00091 -0.00165 0.00082 0.00082 -0.00063 -0.00017 0.00080 -0.00033 0.00053 -0.00020 0.00032 0.00003 -0.00035 -0.00023 -0.00001 0.00025 0.00005 -0.00032 0.00027 0.00064 0.00005 0.00004 -0.00020 -0.00015 -0.00038 -0.00019 -0.00003 0.00011 -0.00001 -0.00015 0.00028 -0.00288 -0.00021 0.00014 0.00058 0.00000 0.00004 -0.00033 -0.00016 -0.00056 0.00001 -0.00002 -0.00004 -0.00007 -0.00001 -0.00001 0.00003 0.00003 0.00002 -0.00001 0.00005 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00004 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00096 0.00045 0.00075 0.00113 0.00062 0.00091 0.00059 0.00009 0.00038 2.66029 2.80579 2.67972 2.67986 2.67471 2.06735 2.66035 2.06801 2.66673 2.07115 2.67880 2.07070 2.06911 2.76352 2.09866 2.09865 2.32962 2.77797 2.08914 2.08839 2.08867 2.03208 2.17855 2.00549 2.09914 2.08023 2.12228 2.08067 2.09043 2.06929 2.12346 2.11085 2.07805 2.09428 2.10413 2.08340 2.09566 2.08158 2.10091 2.10070 1.90164 1.90528 1.90511 1.93030 1.93032 1.89090 1.93695 1.94217 1.93590 1.88273 1.87993 1.88372 3.16853 3.13423 3.14135 3.14389 0.00045 -3.14105 3.14059 -1.03292 1.03099 -3.14148 0.00004 0.00002 3.14153 3.14146 0.00000 -0.00004 -3.14150 0.00002 -3.14151 -3.14150 0.00016 0.00004 -3.14154 3.14149 -0.00008 -0.00002 3.14158 3.14150 -0.00008 -0.00001 3.14158 3.14157 -0.00003 -2.89226 1.29593 -0.80461 1.29165 -0.80335 -2.90388 -0.79361 -2.88861 1.29404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000508 0.000109 0.006054 0.001723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.868128e-06 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 2 3 3 4 4 5 5 6 6 7 8 8 8 9 10 11 11 11 2 8 3 4 5 12 6 13 7 14 7 15 16 9 17 18 10 11 19 20 21 1.4075 1.4854 1.4185 1.4181 1.4153 1.094 1.4075 1.0945 1.4111 1.096 1.4177 1.0958 1.095 1.4621 1.1105 1.1105 1.2329 1.4699 1.1056 1.1052 1.1053 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 2 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 1 9 9 17 10 10 10 19 19 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 8 3 4 4 5 12 12 6 13 13 7 14 14 7 15 15 6 16 16 9 17 18 17 18 18 19 20 21 20 21 21 116.4817 124.9161 114.8589 120.225 119.2248 121.6076 119.1676 119.7919 118.5315 121.6766 120.9246 119.062 120.0134 120.571 119.3709 120.0581 119.2627 120.3914 120.3458 108.9193 109.1614 109.1526 110.6099 110.6075 108.3622 110.99 111.2798 110.9128 107.8729 107.7208 107.913 -DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0 A32 A33 A34 8 9 8 9 10 9 10 11 10 13 13 13 -1 -1 -2 181.7086 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0 179.5898 179.9778 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 8 8 2 2 2 1 1 4 4 1 1 3 3 2 2 12 12 2 2 13 13 3 3 14 14 4 4 15 15 1 1 1 17 17 17 18 18 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 2 2 8 8 8 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 3 4 9 17 18 5 12 5 12 6 13 6 13 7 14 7 14 7 15 7 15 6 16 6 16 5 16 5 16 19 20 21 19 20 21 19 20 0.0256 -179.9715 179.9614 -59.1727 59.1036 -179.9939 0.0034 0.0031 180.0004 179.9928 0.0004 -0.0045 -179.9969 -0.0001 -179.9945 -179.9975 0.0081 0.0029 -179.9972 179.995 -0.0051 -0.0015 180.0005 179.9929 -0.0051 0.0001 179.9981 180.0002 -0.0018 -165.7694 74.2252 -46.1432 73.9414 -46.0641 -166.4325 -45.5046 -165.5101 -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 0 136.1064 AuxInfo=1/0/N:11,10,9,7,5,6,3,4,8,2,1/E:(5,6)(7,8)/CRV:2.2,3.2,4.3,5.3,6.3,7.3,8.3,10.3/rA:21OC3C3C3C3C3C3CC2C2CHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s8;s9;s10;s3;s4;s5;s6;s7;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.375061 0.000000 2.469394 1.399854 0.000000 2.316820 1.412568 2.458173 0.000000 3.705892 2.403220 1.401059 2.807573 0.000000 3.601559 2.408239 2.815020 1.389366 2.423269 0.000000 4.147640 2.778980 2.432147 2.427010 1.394591 1.404677 0.000000 1.469872 2.433699 2.877658 3.679062 4.276165 4.837769 5.083660 0.000000 2.301726 3.593889 4.277725 4.603989 5.663911 5.902863 6.353256 1.438656 0.000000 3.326179 4.680139 5.464919 5.539324 6.840600 6.890734 7.458355 2.646020 1.207471 0.000000 4.661921 6.033795 6.884067 6.770073 8.250477 8.147777 8.809559 4.077666 2.639064 1.431653 0.000000 2.783861 2.177059 1.082823 3.446987 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0.02610 -0.07542 -0.01092 -0.00682 -0.09707 0.00031 0.00002 -0.00011 0.00001 -0.00025 -0.00018 -0.00005 -0.00002 -0.00003 -0.00022 -0.00003 -0.00002 -0.00014 -0.00170 0.04361 0.07170 0.01205 0.04714 0.06892 -0.01461 0.00873 0.00644 0.05926 0.01236 -0.01158 0.08135 0.03466 -0.13991 0.20272 -0.01853 -0.01185 0.01790 -0.00846 -0.00557 -0.00782 0.01470 0.08052 -0.06992 0.04644 -0.00235 0.00849 -0.00692 0.07718 0.09338 -0.00962 -0.03025 -0.04439 -0.00009 0.04586 -0.02984 -0.04424 -0.00227 -0.00975 -0.00871 -0.07674 0.00451 0.06009 0.01621 -0.03689 -0.01007 -0.05975 -0.05155 0.03627 -0.02363 -0.00548 -0.00586 -0.01326 -0.01145 0.00605 -0.01759 0.00902 -0.01723 0.01510 0.02042 -0.01465 -0.05773 -0.01658 -0.01694 0.06902 -0.00228 -0.01031 0.00099 0.00936 -0.00307 0.00419 0.00547 -0.07150 -0.04178 0.04045 0.03672 -0.00280 -0.04867 0.00090 -0.02437 -0.08203 0.04589 -0.03096 -0.10635 0.13395 -0.24948 0.09125 0.07237 -0.09010 0.06563 -0.10027 0.05977 -1.16379 0.14937 -0.20292 0.05933 0.22683 0.01181 0.19405 0.26865 0.47496 -0.57250 -0.06248 0.14781 -0.02891 -0.04675 0.00544 0.01535 -0.00207 -0.00103 -0.00587 -0.00205 0.00344 0.00099 0.00015 0.00279 -0.00095 -0.00001 0.00047 0.00012 0.00295 -0.00087 0.00025 0.00023 0.00020 0.00181 0.00021 0.00017 0.00135 -0.00169 -0.00759 -0.00275 0.00126 0.01170 0.03194 -0.00828 0.00634 -0.00372 0.03468 0.00900 -0.00544 0.03378 0.00917 -0.08582 0.12682 -0.02682 -0.00229 0.01668 -0.00745 -0.00547 -0.01371 0.01890 0.08754 -0.08014 0.05201 0.00156 0.01572 -0.02608 0.22954 0.32885 -0.33379 -0.13114 -0.76871 0.01632 0.14555 -0.37053 -0.65959 -0.01880 -0.04510 -0.18241 -1.20617 0.23843 1.32461 0.16139 -0.87428 -0.25645 -0.42550 -0.26347 0.28034 -0.00123 0.06502 0.19114 -0.31416 -0.00809 0.23594 -0.35357 0.05426 -0.18611 0.28820 0.40935 -0.22602 -0.81830 -0.11872 -0.24818 0.92216 0.04519 -0.03579 0.09351 0.10453 -0.11909 0.06953 0.10582 -0.33683 -0.49700 -0.18291 0.20264 0.00853 -0.16086 -0.00805 -0.05041 -0.42325 0.17269 0.09780 -0.03542 -0.89603 0.84301 -0.09226 -0.49953 0.63345 -0.25683 0.63312 0.00794 2.07803 -0.24939 0.37269 -0.11005 -0.22796 0.12960 -0.06114 0.08891 -1.01499 0.56897 0.18706 -0.05177 0.12844 0.07395 -0.03105 -0.07054 0.01136 0.00815 0.06459 0.02568 -0.07572 -0.01122 -0.00716 -0.09739 0.00008 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13234 0.85928 0.94858 0.90022 0.99940 1.12559 1.31252 0.18787 0.31916 0.46230 1.17443 0.81403 0.78154 0.26687 0.77402 0.97009 0.80927 -0.05784 -0.10112 0.19535 1.17427 0.81417 0.74703 0.50094 0.92790 0.92017 0.81372 0.04212 0.14967 0.28889 1.17433 0.81411 0.75127 0.53451 0.92962 0.92457 0.78673 0.06212 0.16745 0.24311 1.17439 0.81410 0.75527 0.51989 0.92003 0.94236 0.75476 0.01750 0.08349 0.24059 1.17440 0.81415 0.75782 0.50017 0.92740 0.93834 0.75177 -0.00092 0.08660 0.24535 1.17435 0.81419 0.75235 0.51327 0.94059 0.90994 0.78151 0.15560 -0.03005 0.25203 1.17433 0.81418 0.74808 0.64016 0.83430 0.81066 0.98473 0.08424 0.09403 0.19709 1.17438 0.81382 0.74113 0.27159 0.93735 0.84566 0.81815 0.05002 0.16069 0.17212 1.17450 0.81380 0.75238 0.28022 0.93922 0.80326 0.81994 0.01909 0.17484 0.19488 1.17413 0.81440 0.72767 0.69446 0.88372 0.93628 0.94687 0.14748 0.20770 0.22338 0.52158 0.22669 0.51462 0.22651 0.51924 0.25538 0.51910 0.25157 0.51994 0.24941 0.50897 0.25836 0.50897 0.25841 0.50408 0.24574 0.50427 0.24401 0.50357 0.24285 1.3933 1.1072 -0.0226 1.7797 -48.6715 -58.2043 -68.1382 -1.0230 -0.2214 -0.2559 9.6665 0.1337 -9.8002 -1.0230 -0.2214 -0.2559 50.7593 -2.7978 17.3741 -11.1050 -17.1101 4.6214 7.3451 -0.0973 5.8013 0.6926 -2676.4895 -361.7869 -89.2037 -54.5721 6.3186 15.3891 0.7741 8.8631 3.1520 -576.6530 -600.1859 -85.2239 3.5507 7.3181 0.5812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,9,7,5,6,3,4,8,2,1/E:(5,6)(7,8)/CRV:2.2,3.2,4.3,5.3,6.3,7.3,8.3,10.3/rA:21OC3C3C3C3C3C3CC2C2CHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s8;s9;s10;s3;s4;s5;s6;s7;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.407513 0.000000 2.505712 1.418454 0.000000 2.381271 1.418144 2.459346 0.000000 3.769168 2.444485 1.415326 2.823376 0.000000 3.685442 2.444520 2.831513 1.407505 2.440640 0.000000 4.236907 2.833172 2.459068 2.453701 1.411086 1.417686 0.000000 1.485358 2.460058 2.886541 3.735299 4.301043 4.903458 5.141465 0.000000 2.398423 3.698397 4.331226 4.776159 5.740635 6.076309 6.491774 1.462123 0.000000 3.488096 4.852340 5.559739 5.815287 6.966025 7.164973 7.672573 2.694775 1.232949 0.000000 4.874233 6.264950 7.025716 7.131014 8.428878 8.510559 9.096005 4.164623 2.702819 1.469887 0.000000 2.806281 2.198971 1.094012 3.460329 2.170085 3.925322 3.440810 2.585190 4.029071 5.250512 6.713134 0.000000 2.552199 2.166057 3.439866 1.094496 3.917603 2.190184 3.455316 4.033265 4.785003 5.663924 6.850158 4.353442 0.000000 4.667241 3.434125 2.170600 3.919399 1.096039 3.436957 2.177085 4.950618 6.412663 7.645389 9.115211 2.480918 5.013563 0.000000 4.547561 3.434725 3.927305 2.166746 3.435987 1.095806 2.183314 5.864724 6.942826 7.967391 9.250776 5.021128 2.519811 4.346521 0.000000 5.331490 3.928150 3.450901 3.445361 2.180251 2.185714 1.094978 6.214053 7.579335 8.764813 10.190491 4.341544 4.363452 2.513287 2.519757 0.000000 2.126572 2.733313 2.813611 4.055775 4.164738 5.077850 5.132590 1.110495 2.124637 3.250033 4.664911 2.325615 4.491689 4.683627 6.080869 6.159547 0.000000 2.126451 2.732670 2.812868 4.055011 4.163803 5.076878 5.131547 1.110483 2.124599 3.250201 4.664555 2.325157 4.491043 4.682777 6.079874 6.158455 1.800927 0.000000 5.605762 6.952014 7.552783 7.935962 8.967280 9.284243 9.753791 4.670661 3.268841 2.132407 1.105599 7.099500 7.750381 9.558650 10.084545 10.841052 5.092529 5.001487 0.000000 5.288242 6.670580 7.480747 7.463551 8.865463 8.845368 9.481811 4.682456 3.269989 2.135728 1.105245 7.210800 7.122234 9.575110 9.543374 10.571445 5.016202 5.359590 1.787168 0.000000 5.167574 6.563250 7.446672 7.287443 8.820853 8.682147 9.377976 4.677942 3.262683 2.131253 1.105343 7.238914 6.887963 9.570809 9.343616 10.468473 5.356776 5.100293 1.785518 1.787417 0.000000 4.4288479 0.4004200 0.3689590 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= 127 127 127 127 127 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3418 LenP2D= 11874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 9.92D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -461.392699158430 -461.459781597273 -0.067082438843 -461.556983455971 -0.097201858698 -461.392911612755 0.164071843216 -461.560179323362 -0.167267710607 -461.578898775480 -0.018719452118 -461.579053816371 -0.000155040892 -461.579071881936 -0.000018065565 -461.579073011123 -0.000001129187 -461.579011521474 0.000061489649 -461.579011536796 -0.000000015322 -461.579011657321 -0.000000120526 -461.579011710268 -0.000000052947 -461.579011724579 -0.000000014311 -461.579011725838 -0.000000001259 -461.579011725869 -0.000000000031 -461.579011725870 0.000000000000 -461.579011726 17 4.596964202802e+02 -2.116395377049e+03 6.740656457943e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.48152181e-01 4.35588321e-01 -8.90933075e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011695126 -0.005108034 -0.000020774 -0.001948504 -0.011943135 0.000220806 0.001504471 0.003067676 -0.000067010 -0.000293822 0.001856266 -0.000035325 -0.005095599 0.009654161 -0.000111744 -0.008025420 -0.008963847 0.000206867 -0.010322866 -0.000873911 0.000098607 -0.009819179 -0.001622710 0.000127184 -0.025015940 0.019388285 -0.000091752 0.022199150 -0.006781679 0.000084983 0.022981607 -0.011017162 -0.000314563 0.004227405 0.006297248 -0.000132847 0.003334873 -0.002937088 0.000027157 -0.002127690 0.003601675 -0.000043989 -0.002060172 -0.003544259 0.000067474 -0.006065986 0.000515607 0.000046163 0.001517558 0.004129377 0.001856500 0.001473920 0.004050983 -0.002030358 0.000710732 0.000814710 0.000292502 0.000667159 -0.000284939 -0.000579604 0.000463178 -0.000299224 0.000399723 0.025015940 0.007106720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -461.585721123469 -461.585798428781 -0.000077305312 -461.585796787155 0.000001641626 -461.585798959412 -0.000002172257 -461.585827475298 -0.000028515886 -461.585827473681 0.000000001617 -461.585827553101 -0.000000079420 -461.585827596389 -0.000000043288 -461.585827606629 -0.000000010240 -461.585827606956 -0.000000000327 -461.585827606969 -0.000000000013 -461.585827606964 0.000000000005 -461.585827607 12 4.591185516317e+02 -2.098758168800e+03 6.655733177822e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790076 -9.977793 -9.962387 -9.920596 -9.916303 -9.907160 -9.906405 -9.905846 -9.905376 -9.900201 -9.899050 -0.964596 -0.771498 -0.721688 -0.693011 -0.675141 -0.654949 -0.613635 -0.549774 -0.534337 -0.483271 -0.454819 -0.433840 -0.427692 -0.413983 -0.401837 -0.386392 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15.952710 15.956099 15.953352 15.955020 15.956425 15.954773 15.956268 2.518575 1.537023 1.666270 1.559875 1.610767 1.723732 1.707382 1.471815 1.625788 1.274384 1.514943 1.367604 1.090748 1.403111 1.323222 0.976375 0.964710 1.421473 1.212525 1.111887 1.497151 1.544500 1.997911 1.504935 1.256488 1.161334 1.164593 1.676059 1.366997 1.578783 1.735948 1.406927 1.373579 1.348048 1.313974 1.752985 1.556559 1.202372 1.036411 1.179590 1.255969 1.318319 1.277348 2.245677 1.184285 1.537393 1.444976 1.257755 1.279391 1.237355 1.202096 1.551046 1.475062 1.105807 1.278028 1.704104 1.200330 1.317096 1.316915 1.316910 1.944737 1.467191 1.646995 1.380043 1.382771 1.903752 1.621877 1.520359 1.788650 2.042459 1.516823 2.433919 1.901896 1.544168 1.860834 2.384970 1.529707 2.178958 2.203348 3.230808 1.905037 1.906575 2.194824 2.773711 2.739399 2.715477 2.943674 2.919262 3.097266 2.829629 3.285876 2.984354 3.060517 3.096400 2.712085 2.521363 2.855124 2.561917 2.780827 2.904199 2.838932 3.286649 2.699436 2.711369 2.688632 2.750385 2.928816 5.381099 57.407722 57.384264 57.405530 57.405804 57.396927 57.375275 57.385858 57.395650 57.382234 57.441832 105.841632 4.591185516317D+02 PT501S 2018-02-20T20:23:00.000+01:00 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 C C C C C C C C C C H H H H H H H H H H -0.247260 0.373365 -0.378890 -0.387803 -0.222381 -0.195061 -0.263782 -0.381793 0.015094 0.027866 -0.756087 0.251732 0.258872 0.225378 0.229334 0.230642 0.232671 0.232623 0.250183 0.251724 0.253573 0.00000 -9.90716 -9.90640 -9.90585 -9.90538 -9.90020 -9.89905 -0.96460 -0.77150 -0.72169 -0.69301 -0.67514 -0.65495 -0.61364 -0.54977 -0.53434 -0.48327 -0.45482 -0.43384 -0.42769 -0.41398 -0.40184 -0.38639 -0.38530 -0.38286 -0.37260 -0.33795 -0.32272 -0.31233 -0.28243 -0.27787 -0.23585 -0.22765 -0.22398 -0.19150 -0.03656 -0.02404 -0.01299 0.02001 0.07339 0.08808 0.09405 0.10542 0.12122 0.13233 0.13871 0.14361 0.14935 0.16212 0.17281 0.17680 0.18834 0.19787 0.20157 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13239 0.85926 0.95035 0.91175 0.97863 1.11946 1.31500 0.19814 0.32703 0.46741 1.17448 0.81406 0.77880 0.29690 0.76314 0.95802 0.80618 -0.05753 -0.09764 0.20066 1.17432 0.81419 0.74734 0.51687 0.92211 0.91058 0.80434 0.04324 0.13001 0.29083 1.17435 0.81413 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-0.742495 0.244345 0.251848 0.222595 0.227014 0.227443 0.234592 0.234534 0.249423 0.252171 0.254243 0.00000 5.31367176e-01 5.04443095e-01 -7.71710608e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3506 1.2822 -0.0196 1.8624 -46.5352 -58.9833 -68.6536 -0.3288 -0.2380 -0.2774 11.5221 -0.9259 -10.5962 -0.3288 -0.2380 -0.2774 62.3753 1.7194 17.4728 -12.5463 -13.8342 4.3931 8.4471 1.3149 5.9197 0.6152 -2767.4902 -348.7061 -90.1767 -54.0647 4.9518 10.9665 0.3982 9.7009 2.6707 -607.8325 -638.5063 -84.2173 2.8180 8.2364 -1.7804 0 -461.5858276 6.34E-9 1.601E-4 8.5664203,-0.688376,-7.8780443,-0.24442,-0.1769442,-0.2062388 C01 [X(C10H10O1)] 0.5313672 0.5044431 -0.0077171 @ 0.000324593 0.000369789 -0.000010497 -0.000504451 0.000124634 0.000002486 0.000459504 -0.000043119 -0.000003485 0.000349032 -0.000189591 0.000000963 -0.000046749 -0.000039311 0.000000144 -0.000301937 0.000031638 0.000000260 -0.000062049 -0.000101141 0.000002138 -0.000469757 -0.000375991 0.000017496 0.000386699 0.000030314 -0.000006363 -0.000212471 0.000121935 -0.000015474 0.000016173 -0.000111313 -0.000019413 0.000100147 -0.000034135 0.000003459 -0.000070649 0.000062711 -0.000001628 -0.000030268 -0.000019078 0.000002332 0.000018517 0.000001014 -0.000001124 0.000021200 0.000040059 -0.000000625 -0.000008787 0.000045972 -0.000015988 -0.000015929 0.000050700 0.000013594 -0.000007175 -0.000026006 0.000000926 0.000011867 0.000031662 0.000050136 0.000042491 0.000029257 -0.000019337 136.1064 AuxInfo=1/0/N:11,10,9,7,5,6,3,4,8,2,1/E:(5,6)(7,8)/CRV:2.2,3.2,4.3,5.3,6.3,7.3,8.3,10.3/rA:21OC3C3C3C3C3C3CC2C2CHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s8;s9;s10;s3;s4;s5;s6;s7;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000259645 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,9,7,5,6,3,4,8,2,1/E:(5,6)(7,8)/CRV:2.2,3.2,4.3,5.3,6.3,7.3,8.3,10.3/rA:21OC3C3C3C3C3C3CC2C2CHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s8;s9;s10;s3;s4;s5;s6;s7;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31162.inp" -scrdir="/scratch/" chk=000259645-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259645 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000509 0.000162 0.165141 0.037700 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.187932e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 512.4804612294 130 304 130 39 39 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 0 136.1064 AuxInfo=1/0/N:11,10,9,7,5,6,3,4,8,2,1/E:(5,6)(7,8)/CRV:2.2,3.2,4.3,5.3,6.3,7.3,8.3,10.3/rA:21OC3C3C3C3C3C3CC2C2CHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s8;s9;s10;s3;s4;s5;s6;s7;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.407513 0.000000 2.505712 1.418454 0.000000 2.381271 1.418144 2.459346 0.000000 3.769168 2.444485 1.415325 2.823376 0.000000 3.685442 2.444520 2.831513 1.407505 2.440641 0.000000 4.236906 2.833172 2.459069 2.453701 1.411087 1.417687 0.000000 1.485359 2.460058 2.886542 3.735299 4.301043 4.903458 5.141466 0.000000 2.398423 3.698397 4.331226 4.776158 5.740635 6.076309 6.491775 1.462123 0.000000 3.488097 4.852341 5.559740 5.815287 6.966025 7.164973 7.672573 2.694774 1.232949 0.000000 4.874233 6.264951 7.025717 7.131014 8.428879 8.510560 9.096005 4.164623 2.702819 1.469888 0.000000 2.806281 2.198972 1.094012 3.460329 2.170084 3.925323 3.440811 2.585191 4.029072 5.250513 6.713135 0.000000 2.552199 2.166057 3.439867 1.094497 3.917604 2.190185 3.455317 4.033266 4.785003 5.663925 6.850158 4.353443 0.000000 4.667240 3.434124 2.170600 3.919399 1.096039 3.436957 2.177085 4.950618 6.412662 7.645389 9.115211 2.480917 5.013563 0.000000 4.547561 3.434725 3.927305 2.166747 3.435987 1.095805 2.183313 5.864724 6.942827 7.967391 9.250777 5.021128 2.519812 4.346520 0.000000 5.331490 3.928150 3.450901 3.445361 2.180252 2.185715 1.094978 6.214053 7.579335 8.764813 10.190492 4.341544 4.363453 2.513287 2.519756 0.000000 2.126572 2.733313 2.813611 4.055775 4.164738 5.077850 5.132590 1.110495 2.124637 3.250034 4.664912 2.325615 4.491689 4.683627 6.080869 6.159547 0.000000 2.126451 2.732671 2.812868 4.055011 4.163803 5.076878 5.131547 1.110483 2.124599 3.250201 4.664556 2.325157 4.491044 4.682777 6.079874 6.158455 1.800926 0.000000 5.605762 6.952013 7.552783 7.935961 8.967279 9.284242 9.753791 4.670660 3.268841 2.132406 1.105599 7.099500 7.750380 9.558649 10.084545 10.841052 5.092529 5.001486 0.000000 5.288242 6.670580 7.480748 7.463551 8.865463 8.845368 9.481811 4.682456 3.269989 2.135728 1.105245 7.210801 7.122234 9.575110 9.543375 10.571446 5.016202 5.359591 1.787168 0.000000 5.167574 6.563250 7.446672 7.287443 8.820853 8.682147 9.377976 4.677942 3.262683 2.131253 1.105343 7.238915 6.887963 9.570808 9.343616 10.468473 5.356776 5.100293 1.785518 1.787416 0.000000 C10H10O 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 0 136.1064 AuxInfo=1/0/N:11,10,9,7,5,6,3,4,8,2,1/E:(5,6)(7,8)/CRV:2.2,3.2,4.3,5.3,6.3,7.3,8.3,10.3/rA:21OC3C3C3C3C3C3CC2C2CHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s8;s9;s10;s3;s4;s5;s6;s7;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 4.4288474 0.4004200 0.3689590 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3418 LenP2D= 11874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 9.92D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -461.416152941882 -461.475363570285 -0.059210628403 -461.563261991119 -0.087898420834 -461.392650995293 0.170610995826 -461.566297256376 -0.173646261083 -461.585504980092 -0.019207723716 -461.585776210723 -0.000271230631 -461.585800282673 -0.000024071951 -461.585801713139 -0.000001430466 -461.585830144890 -0.000028431751 -461.585830027145 0.000000117745 -461.585830272273 -0.000000245128 -461.585830286499 -0.000000014226 -461.585830301760 -0.000000015261 -461.585830303628 -0.000000001868 -461.585830303661 -0.000000000033 -461.585830303656 0.000000000005 -461.585830304 17 4.591185346952e+02 -2.098758122652e+03 6.655732964242e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387167. 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= 8515 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= 5.38D-15 1.52D-09 XBig12= 3.14D+02 1.03D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.38D-15 1.52D-09 XBig12= 1.17D+02 2.42D+00. 63 vectors produced by pass 2 Test12= 5.38D-15 1.52D-09 XBig12= 4.66D-01 9.36D-02. 63 vectors produced by pass 3 Test12= 5.38D-15 1.52D-09 XBig12= 9.93D-05 1.06D-03. 40 vectors produced by pass 4 Test12= 5.38D-15 1.52D-09 XBig12= 1.36D-08 1.27D-05. 6 vectors produced by pass 5 Test12= 5.38D-15 1.52D-09 XBig12= 1.01D-12 1.47D-07. 2 vectors produced by pass 6 Test12= 5.38D-15 1.52D-09 XBig12= 4.21D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 300 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.438 5.350 99.105 -0.028 0.013 52.475 305.095 20.232 196.215 -0.025 0.033 76.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT548.300S 2018-02-20T20:25:24.000+01:00 -18.79008 -9.97779 -9.96239 -9.92060 -9.91630 -9.90716 -9.90640 -9.90585 -9.90538 -9.90020 -9.89905 -0.96460 -0.77150 -0.72169 -0.69301 -0.67514 -0.65495 -0.61364 -0.54977 -0.53434 -0.48327 -0.45482 -0.43384 -0.42769 -0.41398 -0.40184 -0.38639 -0.38530 -0.38286 -0.37260 -0.33795 -0.32272 -0.31233 -0.28243 -0.27787 -0.23585 -0.22765 -0.22398 -0.19150 -0.03656 -0.02404 -0.01299 0.02001 0.07339 0.08808 0.09405 0.10542 0.12122 0.13233 0.13871 0.14361 0.14935 0.16212 0.17281 0.17680 0.18834 0.19787 0.20157 0.21518 0.22331 0.24246 0.24377 0.25025 0.25889 0.26645 0.27194 0.28633 0.29325 0.30163 0.33612 0.34215 0.35584 0.36185 0.37137 0.37930 0.38484 0.39214 0.40180 0.40194 0.42346 0.42591 0.43698 0.44149 0.47962 0.48627 0.50784 0.51879 0.54323 0.58091 0.60691 0.62137 0.63839 0.65808 0.69186 0.71923 0.82333 0.84194 0.85518 0.88436 0.90031 0.90911 0.92340 0.93923 0.95509 0.99974 1.03583 1.03917 1.04016 1.06685 1.09644 1.13849 1.16576 1.19354 1.20314 1.26144 1.29774 1.32002 1.49108 1.79665 22.27584 22.36975 22.53096 22.55451 22.56966 22.62918 22.63243 22.67171 22.77010 22.82900 41.56402 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 C C C C C C C C C C H H H H H H H H H H -0.259411 0.362912 -0.353821 -0.372536 -0.225043 -0.197114 -0.256914 -0.363844 0.003684 0.006366 -0.742489 0.244347 0.251846 0.222595 0.227015 0.227443 0.234594 0.234538 0.249421 0.252169 0.254242 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.259411 0.362912 -0.109474 -0.120691 -0.002448 0.029901 -0.029472 0.105289 0.003684 0.006366 0.013344 0.00000 5.27390565e-01 -5.08626822e-01 -4.88090002e-03 1.80437604e+02 5.35048036e+00 9.91051321e+01 -2.76405086e-02 1.27564306e-02 5.24750984e+01 -2.4936 -0.0007 -0.0005 -0.0003 10.7403 15.2138 18.3800 38.0934 64.6212 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9479 38.0231 64.5902 102.3010 182.1492 207.3277 234.1332 278.9726 363.7364 374.8966 411.6094 462.9627 502.9838 575.8031 610.1538 692.4183 756.9947 763.1051 815.5839 820.5968 887.4205 932.2374 959.2780 982.2662 982.8576 996.5740 1022.9954 1031.7244 1034.5648 1085.4894 1166.7402 1176.9450 1191.7806 1206.1013 1210.3292 1316.0846 1358.9495 1389.5725 1402.2200 1443.5531 1459.5130 1462.9616 1465.7287 1481.0654 1590.3015 1612.6737 2299.8272 2943.1540 2978.4222 2992.8977 3067.6179 3068.8909 3127.3092 3136.4744 3155.3101 3163.8687 3172.7520 1.0268 4.8336 3.9272 3.5912 4.8088 2.6686 4.4592 4.5756 4.1908 5.2364 2.9322 5.7422 2.8658 7.7724 6.4372 2.0194 1.6750 4.6520 5.5377 1.2507 1.4480 9.1495 1.3629 1.3028 6.0563 1.5798 2.0852 1.4049 1.3847 1.5267 1.1112 1.4273 2.3284 1.0514 3.0705 1.3348 1.4855 5.4758 1.2231 2.3439 1.0409 1.0447 1.2158 1.8956 6.3253 6.2913 11.6762 1.0543 1.0351 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