Gaussian 09 GINC-KIMIK2069 CBGUSER 000220055 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:12,10,11,7,8,4,13,6,5,9,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,10.3,11.1,13.1/rA:22OO1N1CCC3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s4;s4;s6;s6;s1s2s5;s7;s8;s10s11;s3s5;s4;s4;s5;s7;s8;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9138.inp" -scrdir="/scratch/" chk=000220055.chk nprocshared=4 mem=3GB #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 000220055 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 0 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 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 R22 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 9 22 9 13 5 6 14 15 9 13 16 7 8 10 17 11 18 12 19 12 20 21 1.3723 0.9978 1.203 1.1542 1.5446 1.5049 1.1114 1.1129 1.5255 1.4591 1.1339 1.4028 1.4026 1.3976 1.0881 1.3975 1.0897 1.3985 1.0892 1.3986 1.0896 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A32 A33 A34 9 5 5 5 6 6 14 4 4 4 9 9 13 4 4 7 6 6 10 6 6 11 1 1 2 7 7 12 8 8 12 10 10 11 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 6 14 15 14 15 15 9 13 16 13 16 16 7 8 8 10 17 17 11 18 18 2 5 5 12 19 19 12 20 20 11 21 21 113.0804 110.9856 109.6344 109.9789 110.4549 110.9449 104.6592 109.4666 111.5011 109.2171 109.3025 108.8058 108.5008 120.0063 120.1875 119.8061 119.9622 120.3011 119.7364 119.9623 120.2571 119.7801 121.119 108.4575 130.4104 120.2028 119.8374 119.9597 120.2113 119.7784 120.0102 119.8551 120.0823 120.0626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 3 3 13 13 5 5 8 8 -1 -2 179.1211 estimate D2E/DX2|estimate D2E/DX2 180.5589 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 D45 D46 D47 22 22 6 6 6 14 14 14 15 15 15 5 5 14 14 15 15 4 4 13 13 16 16 4 4 8 8 4 4 7 7 6 6 17 17 6 6 18 18 7 7 19 19 8 8 20 20 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 5 9 13 16 9 13 16 9 13 16 7 8 7 8 7 8 1 2 1 2 1 2 10 17 10 17 11 18 11 18 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 21 1.9105 -179.2792 166.9879 -71.9437 47.9565 44.6949 165.7633 -74.3365 -69.8621 51.2063 171.1065 -90.9385 89.0156 30.8764 -149.1695 146.4693 -33.5766 -134.022 44.6403 103.587 -77.7507 -14.7366 163.9257 -179.9065 -0.0821 0.1392 179.9636 179.9559 -0.3209 -0.0898 179.6333 -0.0932 179.896 -179.9186 0.0706 -0.0059 179.8962 -179.7304 0.1717 -0.0026 -179.9806 -179.9918 0.0302 0.0523 -179.9697 -179.8496 0.1284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 132 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4338 LenP2D= 15228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.04D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00161 0.00333 0.01600 0.02043 0.02062 0.02086 0.02099 0.02107 0.02111 0.02115 0.02121 0.02155 0.03943 0.04461 0.04703 0.05000 0.05698 0.07376 0.07993 0.09008 0.09220 0.12810 0.15069 0.15965 0.15993 0.16001 0.16008 0.16052 0.16840 0.21113 0.21944 0.21993 0.22220 0.23270 0.24007 0.24885 0.26622 0.28530 0.29632 0.30807 0.32204 0.32586 0.33261 0.34859 0.34885 0.34913 0.34983 0.35026 0.37866 0.40568 0.41656 0.41841 0.45339 0.45754 0.45852 0.47893 0.48499 0.88549 1.26441 RFO step: Lambda=-2.37470095D-09. 1 2 0.00019259 0.00000002 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A36 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 D45 D46 D47 2.62618 1.88255 2.35699 2.25286 2.96508 2.87440 2.08625 2.08732 2.91252 2.78609 2.09977 2.68183 2.68040 2.66992 2.07449 2.67006 2.07220 2.67264 2.07072 2.67192 2.07032 2.07050 1.92148 1.96350 1.85692 1.89004 1.93681 1.94055 1.87163 1.93430 1.95704 1.88030 1.96649 1.84276 1.87620 2.09645 2.11431 2.07227 2.10803 2.08611 2.08897 2.10523 2.08876 2.08919 2.15247 1.95123 2.17853 2.09473 2.09309 2.09534 2.09794 2.09020 2.09505 2.08816 2.09747 2.09755 3.09421 3.13274 0.01004 3.10675 2.86129 -1.20772 0.85332 0.73701 2.95119 -1.27097 -1.27005 0.94412 3.00515 -1.57563 1.54654 0.50258 -2.65844 2.58419 -0.57683 2.73482 -0.45245 0.52587 -2.66140 -1.51706 1.57886 3.11926 -0.03605 -0.00337 3.12450 -3.11905 0.01880 0.00338 3.14123 0.00067 3.13535 -3.12717 0.00750 -0.00070 3.14080 -3.13855 0.00295 0.00205 3.13942 -3.13261 0.00476 -0.00204 -3.13941 3.13964 0.00227 -0.00002 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00004 0.00004 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00000 -0.00011 -0.00007 -0.00001 -0.00002 -0.00006 0.00000 -0.00001 -0.00008 -0.00002 -0.00003 0.00028 0.00032 0.00025 0.00030 0.00026 0.00031 -0.00049 -0.00059 -0.00052 -0.00062 -0.00055 -0.00065 0.00003 0.00003 -0.00002 -0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00001 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 -0.00002 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00005 -0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00004 -0.00004 -0.00009 -0.00004 -0.00004 -0.00010 -0.00005 -0.00006 -0.00011 -0.00007 0.00002 -0.00001 0.00004 0.00001 0.00002 0.00000 0.00038 0.00031 0.00040 0.00033 0.00043 0.00036 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00007 -0.00001 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00005 0.00003 -0.00015 -0.00011 -0.00010 -0.00007 -0.00010 -0.00010 -0.00006 -0.00014 -0.00014 -0.00010 0.00029 0.00032 0.00029 0.00032 0.00028 0.00031 -0.00011 -0.00028 -0.00012 -0.00029 -0.00012 -0.00029 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 2.62611 1.88254 2.35700 2.25286 2.96504 2.87440 2.08625 2.08732 2.91253 2.78611 2.09978 2.68182 2.68039 2.66991 2.07449 2.67005 2.07220 2.67265 2.07072 2.67191 2.07032 2.07050 1.92149 1.96350 1.85692 1.89007 1.93680 1.94050 1.87165 1.93431 1.95705 1.88031 1.96649 1.84271 1.87623 2.09647 2.11428 2.07228 2.10802 2.08612 2.08896 2.10523 2.08876 2.08918 2.15251 1.95124 2.17848 2.09473 2.09309 2.09534 2.09793 2.09019 2.09506 2.08816 2.09747 2.09755 3.09415 3.13269 0.01006 3.10661 2.86119 -1.20782 0.85325 0.73691 2.95109 -1.27103 -1.27019 0.94398 3.00505 -1.57534 1.54685 0.50287 -2.65813 2.58447 -0.57652 2.73471 -0.45273 0.52575 -2.66169 -1.51718 1.57857 3.11928 -0.03604 -0.00338 3.12449 -3.11907 0.01877 0.00339 3.14122 0.00068 3.13536 -3.12717 0.00751 -0.00071 3.14078 -3.13854 0.00295 0.00206 3.13942 -3.13261 0.00475 -0.00205 -3.13941 3.13965 0.00229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.000675 0.000193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.976327e-09 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 R22 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 9 22 9 13 5 6 14 15 9 13 16 7 8 10 17 11 18 12 19 12 20 21 1.3897 0.9962 1.2473 1.1922 1.5691 1.5211 1.104 1.1046 1.5412 1.4743 1.1112 1.4192 1.4184 1.4129 1.0978 1.4129 1.0966 1.4143 1.0958 1.4139 1.0956 1.0957 -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 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 9 5 5 5 6 6 14 4 4 4 9 9 13 4 4 7 6 6 10 6 6 11 1 1 2 7 7 12 8 8 12 10 10 11 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 6 14 15 14 15 15 9 13 16 13 16 16 7 8 8 10 17 17 11 18 18 2 5 5 12 19 19 12 20 20 11 21 21 110.0927 112.5001 106.3934 108.2915 110.9709 111.1851 107.2367 110.8275 112.1304 107.7333 112.6717 105.5822 107.4985 120.1176 121.1409 118.7324 120.7813 119.5252 119.6889 120.6209 119.6772 119.7016 123.3275 111.7975 124.8205 120.0193 119.9251 120.0544 120.203 119.7594 120.0376 119.6426 120.1763 120.1806 -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 A35 3 13 5 8 -1 177.2851 -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 D44 D45 D46 22 22 6 6 6 14 14 14 15 15 15 5 5 14 14 15 15 4 4 13 13 16 16 4 4 8 8 4 4 7 7 6 6 17 17 6 6 18 18 7 7 19 19 8 8 20 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 5 9 13 16 9 13 16 9 13 16 7 8 7 8 7 8 1 2 1 2 1 2 10 17 10 17 11 18 11 18 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 0.5751 178.0038 163.94 -69.1971 48.8914 42.2276 169.0905 -72.821 -72.7688 54.0941 172.1826 -90.2769 88.61 28.7956 -152.3175 148.0633 -33.0497 156.6937 -25.9233 30.1301 -152.487 -86.9212 90.4618 178.7207 -2.0658 -0.1929 179.0207 -178.7086 1.077 0.1935 179.9791 0.0387 179.6423 -179.1736 0.43 -0.0402 179.9547 -179.8257 0.1691 0.1177 179.8757 -179.4854 0.2726 -0.117 -179.875 179.8881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:12,10,11,7,8,4,13,6,5,9,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,10.3,11.1,13.1/rA:22OO1N1CCC3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s4;s4;s6;s6;s1s2s5;s7;s8;s10s11;s3s5;s4;s4;s5;s7;s8;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.244285 0.000000 4.162896 4.012729 0.000000 3.545988 3.002401 3.484924 0.000000 2.352862 2.480669 2.613227 1.544556 0.000000 4.665720 4.479158 3.863518 1.504885 2.513008 0.000000 5.110046 5.336717 4.996094 2.518738 3.350834 1.402814 0.000000 5.662357 5.293830 3.681299 2.520805 3.335438 1.402550 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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 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 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 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|22 H 1S|2S 1.13233 0.85942 0.95353 0.87236 1.09013 1.18227 1.19066 0.30699 0.41885 0.39968 1.13247 0.85919 0.97839 0.82307 1.18914 1.10421 1.11411 0.33834 0.37883 0.25226 1.16037 0.82963 0.94912 0.73410 0.82109 1.08002 0.84142 0.20301 0.15336 0.19920 1.17424 0.81414 0.72028 0.73239 0.86565 0.94495 0.87271 0.08530 0.30311 0.12805 1.17425 0.81404 0.73078 0.60479 0.87814 0.85510 0.93529 0.02883 0.05130 0.08987 1.17436 0.81394 0.75592 0.36968 0.88681 0.92226 0.79436 -0.12792 -0.23031 0.13917 1.17436 0.81402 0.75193 0.54003 0.91213 0.92706 0.79190 0.09690 0.19105 0.22438 1.17436 0.81402 0.75411 0.54065 0.91529 0.92483 0.78964 0.08822 0.14165 0.23649 1.17458 0.81392 0.80816 0.22334 0.88654 0.76116 0.81900 0.12903 0.15346 0.08159 1.17439 0.81412 0.75656 0.50679 0.91018 0.92882 0.78162 0.05064 0.07788 0.22557 1.17439 0.81411 0.75658 0.51266 0.90930 0.93495 0.77615 0.03584 0.12151 0.19981 1.17439 0.81414 0.75590 0.52383 0.92683 0.91058 0.78312 0.15448 -0.01954 0.21578 1.17456 0.81374 0.78092 0.30098 0.80378 0.94517 0.80780 0.21756 0.10939 0.21738 0.50928 0.25521 0.50643 0.23528 0.49054 0.20363 0.52010 0.24047 0.51736 0.23393 0.51909 0.24991 0.51848 0.24693 0.51883 0.24567 0.46848 0.14492 1.0264 3.7370 0.2982 3.8868 -66.6069 -75.9544 -80.7094 -9.8234 -2.1871 5.0955 7.8167 -1.5308 -6.2858 -9.8234 -2.1871 5.0955 -20.7001 21.0504 3.2710 6.0572 24.3128 39.6236 1.5254 -4.2304 -8.3835 -3.7218 -2321.4096 -706.9106 -284.9696 -98.4363 -71.5818 -10.7801 48.7036 -20.6558 17.9037 -486.0574 -561.9763 -169.0049 51.7999 7.8089 25.9905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:12,10,11,7,8,4,13,6,5,9,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,10.3,11.1,13.1/rA:22OO1N1CCC3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s4;s4;s6;s6;s1s2s5;s7;s8;s10s11;s3s5;s4;s4;s5;s7;s8;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321992 0.000000 3.464022 4.738605 0.000000 3.759075 2.898553 3.543879 0.000000 2.428459 2.475161 2.665733 1.569054 0.000000 4.986410 4.324059 3.908957 1.521066 2.569481 0.000000 5.762062 4.890018 5.038003 2.548328 3.413933 1.419162 0.000000 5.730249 5.425521 3.732006 2.560661 3.411904 1.418406 2.441563 0.000000 1.389715 1.247263 3.574674 2.560669 1.541241 3.902048 4.628190 4.839156 0.000000 7.016476 6.293166 5.834194 3.852196 4.649551 2.462202 1.412860 2.824228 5.964642 0.000000 6.989634 6.717564 4.749563 3.859058 4.646968 2.459648 2.820459 1.412933 6.129197 2.444890 0.000000 7.557235 7.090403 5.713780 4.367543 5.160056 2.846702 2.448632 2.450626 6.610862 1.414302 1.413919 0.000000 2.715300 3.651322 1.192161 2.525574 1.474337 3.130843 4.202627 3.369772 2.510144 5.192756 4.543038 5.336865 0.000000 3.980575 2.471175 4.531476 1.103994 2.158358 2.175875 2.694349 3.431310 2.614502 4.088792 4.607455 4.873217 3.429553 0.000000 3.969636 3.170639 3.534703 1.104562 2.184004 2.178996 3.412139 2.735127 2.889612 4.601542 4.122699 4.887679 2.718747 1.778073 0.000000 2.865628 2.953634 3.185172 2.181436 1.111152 2.708731 3.115744 3.677562 2.128412 4.261823 4.687716 4.932734 2.096065 2.550295 3.082293 0.000000 5.615018 4.473411 5.558010 2.747440 3.486669 2.180511 1.097772 3.437348 4.417627 2.176618 3.918154 3.441244 4.571336 2.476055 3.724572 3.051897 0.000000 5.551783 5.463957 3.229240 2.770110 3.478546 2.180479 3.437414 1.096561 4.800891 3.920775 2.175821 3.441533 3.100685 3.768108 2.549076 4.006658 4.346353 0.000000 7.738264 6.913963 6.794254 4.724865 5.456946 3.452191 2.177516 3.919979 6.676046 1.095777 3.439335 2.180203 6.109671 4.784684 5.545345 4.925570 2.503237 5.016531 0.000000 7.692649 7.590206 5.071046 4.734693 5.451149 3.448827 3.916018 2.175625 6.934504 3.439100 1.095569 2.179505 5.104116 5.560384 4.830067 5.568634 5.013708 2.500057 4.346917 0.000000 8.593717 8.170132 6.607277 5.463193 6.217542 3.942364 3.442405 3.443816 7.680473 2.181418 2.181118 1.095664 6.324271 5.948625 5.964293 5.933050 4.346681 4.346062 2.513845 2.513146 0.000000 0.996201 2.419593 4.398270 4.495672 3.302852 5.816776 6.541517 6.627710 1.968486 7.841959 7.913486 8.454349 3.691772 4.539999 4.645085 3.708245 6.284733 6.439692 8.520126 8.634863 9.502247 0.000000 1.6379760 0.4362069 0.3707013 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4322 LenP2D= 15141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.13D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -590.625331186844 -590.575398247453 0.049932939391 -590.782247928881 -0.206849681428 -590.808198869552 -0.025950940671 -590.872720344638 -0.064521475086 -590.876022539571 -0.003302194933 -590.876229313143 -0.000206773572 -590.876317860939 -0.000088547795 -590.876320977323 -0.000003116384 -590.876338226791 -0.000017249469 -590.876338270356 -0.000000043565 -590.876338306585 -0.000000036229 -590.876338330445 -0.000000023859 -590.876338337237 -0.000000006792 -590.876338337686 -0.000000000450 -590.876338337724 -0.000000000038 -590.876338337724 0.000000000000 -590.876338337744 -0.000000000020 -590.876338338 18 5.886373287534e+02 -2.801092816733e+03 9.101338293019e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.03800397e-01 1.47023178e+00 1.17318926e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.006762932 0.014781909 0.026640910 -0.024148722 -0.014452814 -0.063983712 -0.003776164 -0.084988759 0.019147987 0.001500393 0.002278529 -0.017892541 0.003933304 0.010935658 0.008642769 -0.007373598 0.001693409 -0.007036161 -0.000614274 0.003603144 0.001385097 -0.001505006 -0.005630717 -0.001650571 0.017840881 0.009227083 0.047228315 0.005494692 0.009040714 0.004783599 0.004522220 -0.010376068 -0.000249505 0.009732332 -0.001544790 0.003094154 0.003963958 0.074736369 -0.014274901 -0.000726160 -0.001665942 0.005159301 -0.000871741 0.001251043 0.005676422 -0.007554013 -0.008012775 -0.013724495 -0.003120418 0.005342211 -0.000492870 -0.002588088 -0.002824692 -0.002108124 0.002607842 0.003481188 0.001521092 0.001900841 -0.003625923 -0.000254652 0.004626629 -0.000531394 0.001326090 0.002918027 -0.002717384 -0.002938202 0.084988759 0.018864105 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -590.887795338142 -590.887866125657 -0.000070787515 -590.887866606622 -0.000000480965 -590.887866401816 0.000000204806 -590.887866724314 -0.000000322498 -590.887866725762 -0.000000001448 -590.887866725941 -0.000000000179 -590.887866725994 -0.000000000053 -590.887866726003 -0.000000000010 -590.887866726 9 5.879449208005e+02 -2.782848422192e+03 9.014918969873e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.839341 -18.797277 -14.023277 -10.070961 -9.984141 -9.958660 -9.930930 -9.926699 -9.914787 -9.914428 -9.913255 -9.912844 -9.911935 -1.048545 -0.968587 -0.846634 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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 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 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 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|22 H 1S|2S 1.13237 0.85935 0.95742 0.88442 1.00330 1.22827 1.21273 0.21069 0.45382 0.44541 1.13256 0.85912 0.97976 0.85403 1.29173 1.03396 1.04542 0.43648 0.28358 0.29904 1.16046 0.82959 0.95505 0.75912 0.81803 1.04250 0.84260 0.22204 0.16822 0.21175 1.17426 0.81414 0.72120 0.72921 0.85599 0.96105 0.85690 0.08345 0.29692 0.12463 1.17429 0.81404 0.73185 0.60189 0.87998 0.85112 0.92268 0.05974 0.06182 0.10043 1.17440 0.81400 0.75442 0.39433 0.88048 0.91720 0.78402 -0.12236 -0.24221 0.16136 1.17440 0.81405 0.75142 0.55769 0.90422 0.92554 0.78054 0.08670 0.18695 0.23380 1.17440 0.81404 0.75400 0.55318 0.90977 0.92220 0.77763 0.09446 0.13063 0.23893 1.17468 0.81395 0.81043 0.22775 0.85874 0.79311 0.77014 0.11096 0.13989 0.12313 1.17442 0.81415 0.75622 0.51905 0.90422 0.92666 0.77182 0.05870 0.06871 0.22928 1.17442 0.81414 0.75654 0.52239 0.90073 0.93428 0.76769 0.02846 0.11691 0.21291 1.17442 0.81417 0.75583 0.53607 0.92134 0.90719 0.77269 0.15039 -0.02328 0.22753 1.17462 0.81381 0.78459 0.32044 0.78912 0.92318 0.79883 0.20655 0.10528 0.20863 0.50797 0.22965 0.51097 0.24510 0.49935 0.19691 0.51589 0.25031 0.51444 0.24469 0.51585 0.25670 0.51558 0.25388 0.51557 0.25324 0.46973 0.13968 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C C C H H H H H H H H H -0.387781 -0.215679 -0.009357 -0.617753 -0.197828 0.484370 -0.415301 -0.369250 0.177219 -0.223230 -0.228476 -0.236373 -0.125058 0.262378 0.243933 0.303741 0.233795 0.240867 0.227455 0.230545 0.231193 0.390589 0.00000 1.45075548e-01 9.56463181e-01 -8.89029384e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3687 2.4311 -0.2260 2.4693 -61.3565 -80.5956 -80.4996 -4.8295 1.4949 9.3687 12.7941 -6.4450 -6.3490 -4.8295 1.4949 9.3687 -57.3252 -12.7262 -5.7033 27.4814 4.3810 20.0101 -5.4805 -6.5879 -3.8973 -15.9034 -2187.1460 -744.7281 -275.2470 -7.3210 46.5409 83.8966 115.7476 28.3542 78.8488 -588.3221 -567.8893 -182.5594 84.0067 3.1770 33.3530 0 -590.8878667 6.128E-9 7.372E-6 9.5120712,-4.7917244,-4.7203467,-3.5906289,1.1114105,6.965426 C01 [X(C10H9N1O2)] 0.1450755 0.9564632 -0.0889029 @ 0.000017840 0.000012642 -0.000006010 0.000005303 0.000004215 0.000002063 0.000002694 -0.000005588 0.000007740 -0.000017504 -0.000002665 0.000007439 0.000018704 0.000007377 -0.000007683 0.000007311 0.000001507 0.000004546 0.000001259 -0.000002782 -0.000005727 -0.000001227 0.000001447 -0.000000285 -0.000030086 -0.000023093 0.000001190 -0.000002332 0.000000284 -0.000006253 0.000000162 0.000001452 0.000000647 -0.000002468 0.000000720 -0.000002260 -0.000005403 0.000006102 0.000009327 0.000000284 -0.000003756 -0.000002185 0.000002378 -0.000007438 0.000000684 0.000000587 0.000005824 0.000000607 0.000000206 0.000000422 -0.000006312 -0.000000060 -0.000002752 0.000004807 0.000000358 0.000002146 -0.000007947 -0.000000967 -0.000000127 0.000003773 0.000000944 0.000002550 -0.000003160 0.000002017 0.000001514 0.000004999 166.11249999999995 AuxInfo=1/0/N:12,10,11,7,8,4,13,6,5,9,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,10.3,11.1,13.1/rA:22OO1N1CCC3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s4;s4;s6;s6;s1s2s5;s7;s8;s10s11;s3s5;s4;s4;s5;s7;s8;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000220055 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H9NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:12,10,11,7,8,4,13,6,5,9,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,10.3,11.1,13.1/rA:22OO1N1CCC3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s4;s4;s6;s6;s1s2s5;s7;s8;s10s11;s3s5;s4;s4;s5;s7;s8;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10454.inp" -scrdir="/scratch/" chk=000220055-Freq.chk nprocshared=4 mem=3GB #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 000220055 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 0 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 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| 0.000061 0.000023 0.063356 0.020776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.675512e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 702.5237080262 148 348 148 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 22 22 22 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 0 166.11249999999995 AuxInfo=1/0/N:12,10,11,7,8,4,13,6,5,9,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,10.3,11.1,13.1/rA:22OO1N1CCC3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s4;s4;s6;s6;s1s2s5;s7;s8;s10s11;s3s5;s4;s4;s5;s7;s8;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321992 0.000000 3.464022 4.738606 0.000000 3.759076 2.898553 3.543879 0.000000 2.428459 2.475161 2.665733 1.569054 0.000000 4.986409 4.324059 3.908957 1.521066 2.569481 0.000000 5.762062 4.890019 5.038003 2.548328 3.413933 1.419163 0.000000 5.730249 5.425521 3.732006 2.560661 3.411904 1.418406 2.441562 0.000000 1.389715 1.247264 3.574674 2.560669 1.541240 3.902048 4.628190 4.839156 0.000000 7.016476 6.293167 5.834194 3.852196 4.649551 2.462203 1.412860 2.824228 5.964642 0.000000 6.989634 6.717565 4.749563 3.859058 4.646968 2.459649 2.820460 1.412934 6.129197 2.444890 0.000000 7.557235 7.090403 5.713780 4.367543 5.160056 2.846702 2.448632 2.450626 6.610862 1.414301 1.413919 0.000000 2.715301 3.651323 1.192160 2.525574 1.474338 3.130843 4.202627 3.369772 2.510144 5.192756 4.543038 5.336865 0.000000 3.980575 2.471175 4.531476 1.103995 2.158359 2.175874 2.694349 3.431310 2.614502 4.088793 4.607456 4.873217 3.429554 0.000000 3.969637 3.170640 3.534703 1.104562 2.184004 2.178996 3.412139 2.735127 2.889612 4.601543 4.122700 4.887679 2.718748 1.778074 0.000000 2.865629 2.953634 3.185172 2.181436 1.111152 2.708731 3.115744 3.677561 2.128412 4.261823 4.687716 4.932733 2.096066 2.550295 3.082293 0.000000 5.615017 4.473411 5.558010 2.747441 3.486669 2.180511 1.097772 3.437348 4.417627 2.176619 3.918155 3.441244 4.571336 2.476055 3.724572 3.051897 0.000000 5.551783 5.463957 3.229239 2.770109 3.478545 2.180479 3.437414 1.096562 4.800890 3.920775 2.175821 3.441534 3.100684 3.768108 2.549076 4.006658 4.346354 0.000000 7.738265 6.913963 6.794254 4.724865 5.456946 3.452191 2.177515 3.919979 6.676045 1.095777 3.439335 2.180203 6.109671 4.784684 5.545346 4.925570 2.503237 5.016531 0.000000 7.692648 7.590206 5.071046 4.734692 5.451149 3.448827 3.916018 2.175625 6.934503 3.439100 1.095568 2.179505 5.104115 5.560384 4.830067 5.568634 5.013708 2.500057 4.346917 0.000000 8.593717 8.170132 6.607276 5.463192 6.217542 3.942364 3.442404 3.443816 7.680472 2.181416 2.181117 1.095663 6.324270 5.948624 5.964293 5.933049 4.346681 4.346062 2.513845 2.513146 0.000000 0.996201 2.419593 4.398270 4.495673 3.302852 5.816776 6.541518 6.627711 1.968487 7.841959 7.913487 8.454349 3.691773 4.540000 4.645085 3.708245 6.284733 6.439692 8.520127 8.634864 9.502247 0.000000 C10H9NO2 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 0 166.11249999999995 AuxInfo=1/0/N:12,10,11,7,8,4,13,6,5,9,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,10.3,11.1,13.1/rA:22OO1N1CCC3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s4;s4;s6;s6;s1s2s5;s7;s8;s10s11;s3s5;s4;s4;s5;s7;s8;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6379758 0.4362068 0.3707013 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4322 LenP2D= 15141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.13D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -590.642312015460 -590.546123981678 0.096188033782 -590.781211450630 -0.235087468952 -590.752103009815 0.029108440816 -590.855563844100 -0.103460834285 -590.885305299922 -0.029741455822 -590.887523224969 -0.002217925048 -590.887783344652 -0.000260119682 -590.887795246063 -0.000011901411 -590.887796257584 -0.000001011521 -590.887851141757 -0.000054884173 -590.887851277231 -0.000000135474 -590.887851204853 0.000000072378 -590.887851291979 -0.000000087125 -590.887851294101 -0.000000002122 -590.887851294403 -0.000000000302 -590.887851294436 -0.000000000032 -590.887851294453 -0.000000000018 -590.887851294 18 5.879450082424e+02 -2.782848567946e+03 9.014920003834e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.80D-15 1.45D-09 XBig12= 2.31D+02 8.50D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.80D-15 1.45D-09 XBig12= 1.46D+02 2.49D+00. 66 vectors produced by pass 2 Test12= 6.80D-15 1.45D-09 XBig12= 1.10D+00 1.06D-01. 66 vectors produced by pass 3 Test12= 6.80D-15 1.45D-09 XBig12= 1.20D-03 4.30D-03. 47 vectors produced by pass 4 Test12= 6.80D-15 1.45D-09 XBig12= 9.84D-08 3.51D-05. 7 vectors produced by pass 5 Test12= 6.80D-15 1.45D-09 XBig12= 1.48D-11 4.78D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.45D-09 XBig12= 2.66D-15 6.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 320 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.938 5.818 118.262 -10.065 8.182 71.413 223.504 17.246 264.146 -26.905 19.925 128.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT759.700S 2017-11-27T12:29:52.000+01:00 -18.83934 -18.79728 -14.02327 -10.07096 -9.98414 -9.95866 -9.93093 -9.92669 -9.91478 -9.91442 -9.91325 -9.91284 -9.91193 -1.04854 -0.96859 -0.84663 -0.79187 -0.76527 -0.69912 -0.68167 -0.63271 -0.58779 -0.55513 -0.53936 -0.51351 -0.48125 -0.45989 -0.44259 -0.42020 -0.41360 -0.41026 -0.38842 -0.38012 -0.37540 -0.36082 -0.34967 -0.32740 -0.31521 -0.31006 -0.30637 -0.30541 -0.30238 -0.29702 -0.26075 -0.23342 -0.22945 -0.08139 -0.04864 -0.04627 -0.02356 -0.01931 0.01636 0.07365 0.08125 0.08726 0.09771 0.12002 0.12408 0.12986 0.13334 0.14326 0.15379 0.15468 0.16577 0.17757 0.18228 0.21199 0.22685 0.23765 0.25905 0.26401 0.26960 0.27697 0.28942 0.30037 0.30291 0.32386 0.32808 0.34191 0.34852 0.35586 0.36283 0.36616 0.36730 0.38645 0.39377 0.40244 0.41011 0.41363 0.42479 0.44245 0.45677 0.46210 0.48074 0.48581 0.51687 0.53300 0.53934 0.56863 0.58466 0.60488 0.61743 0.62010 0.63146 0.64110 0.65690 0.68477 0.71617 0.72885 0.74776 0.76741 0.79715 0.80619 0.82181 0.84151 0.90028 0.90853 0.92385 0.95066 0.97962 0.98750 1.01708 1.02965 1.08101 1.11661 1.14003 1.16885 1.21551 1.25958 1.31405 1.34222 1.38132 1.49337 1.55591 1.67110 22.28257 22.37070 22.50092 22.52760 22.54614 22.60729 22.63358 22.66250 22.66876 22.77090 31.48511 41.42393 41.50646 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 22 O O N C C C C C C C C C C H H H H H H H H H -0.387791 -0.215697 -0.009381 -0.617766 -0.197840 0.484423 -0.415289 -0.369316 0.177268 -0.223241 -0.228496 -0.236350 -0.125017 0.262375 0.243939 0.303745 0.233780 0.240879 0.227454 0.230558 0.231179 0.390583 0.00000 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 C C C C C C C C C C 0.002792 -0.215697 -0.009381 -0.111453 0.105905 0.484423 -0.181509 -0.128437 0.177268 0.004213 0.002062 -0.005171 -0.125017 0.00000 5.04513777e-02 -9.48859908e-01 -2.02570259e-01 1.40937976e+02 5.81829937e+00 1.18261977e+02 -1.00646951e+01 8.18210415e+00 7.14130501e+01 -0.0007 -0.0006 -0.0002 1.9226 6.4187 8.3441 9.9659 26.8319 50.1292 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 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