Gaussian 09 GINC-KIMIK2133 CBGUSER 000020098 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.09389999999996 0 1 AuxInfo=1/0/N:13,12,6,7,11,5,9,8,10,3,2,4,1/E:(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s3s6;s1s4s5;s8s9;s1;s12;s6;s7;s11;s12;s12;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27720.inp" -scrdir="/scratch/" chk=000020098.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000020098 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 R23 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 11 12 12 12 13 13 13 10 12 8 22 9 23 10 6 7 10 9 14 8 15 11 11 16 13 17 18 19 20 21 1.3681 1.4317 1.3612 0.9727 1.3614 0.9726 1.2382 1.3947 1.3948 1.4545 1.395 1.0875 1.3949 1.0875 1.395 1.3949 1.0873 1.5138 1.0955 1.0956 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A35 A36 10 8 9 6 6 7 5 5 9 5 5 8 2 2 7 3 3 6 1 1 4 8 8 9 1 1 1 13 13 17 12 12 12 19 19 20 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 22 23 7 10 10 9 14 14 8 15 15 7 11 11 6 11 11 4 5 5 9 16 16 13 17 18 17 18 18 19 20 21 20 21 21 116.8591 108.9776 108.9062 119.9992 119.9973 120.0036 120.0038 120.6044 119.3916 120.0066 120.9085 119.0803 120.0076 119.9987 119.9937 120.0084 119.9905 120.001 123.9939 111.5723 124.4338 119.9957 119.6159 120.3884 109.002 109.3763 109.3781 109.836 109.8386 109.3942 110.9606 110.5982 110.5873 108.8555 108.8572 106.8684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 12 12 10 10 10 22 22 23 23 7 7 10 10 6 6 10 10 6 6 7 7 5 5 14 14 5 5 15 15 2 2 7 7 3 3 6 6 1 1 1 17 17 17 18 18 18 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 12 12 12 8 8 9 9 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 4 5 13 17 18 7 11 6 11 9 14 9 14 8 15 8 15 1 4 1 4 3 11 3 11 2 11 2 11 9 16 9 16 8 16 8 16 19 20 21 19 20 21 19 20 21 -0.0062 -179.946 179.9987 -59.8991 59.8922 0.0676 -179.956 179.9936 -0.0099 0.0076 179.8242 179.9823 -0.2011 -0.0046 179.2072 -179.9793 -0.7674 149.9406 -29.9989 -30.0847 149.9758 179.9883 -0.0082 0.1694 -179.8271 179.9787 0.0022 0.7525 -179.224 -179.9793 0.0251 -0.0029 -179.9984 -179.9907 0.0049 0.0058 -179.9987 179.9816 -59.108 59.0765 60.1635 -178.9262 -60.7417 -60.1964 60.7139 178.8985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4441 LenP2D= 15231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.88D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00490 0.00585 0.01242 0.01924 0.02096 0.02119 0.02155 0.02156 0.02156 0.02158 0.02159 0.02166 0.02173 0.02204 0.02205 0.05374 0.05478 0.05689 0.05823 0.06128 0.11026 0.13565 0.14829 0.15989 0.16000 0.16000 0.16029 0.16053 0.16144 0.16737 0.20828 0.22102 0.23510 0.23705 0.24309 0.24998 0.25000 0.25068 0.25396 0.26713 0.31026 0.34179 0.34215 0.34247 0.34321 0.34458 0.35092 0.35106 0.35352 0.35712 0.38523 0.42503 0.42567 0.46063 0.46473 0.46625 0.48466 0.51317 0.52429 0.52701 0.52842 0.53884 0.89265 RFO step: Lambda=-1.12178414D-06. 1 2 3 0.00219228 0.00000290 0.00000000 0.00000310 0.00000248 0.00000248 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 2.64496 2.82643 2.65508 1.86916 2.65093 1.86953 2.37252 2.66947 2.68200 2.82344 2.66865 2.06492 2.66605 2.06861 2.67062 2.66958 2.07112 2.88128 2.08795 2.08788 2.08871 2.08541 2.08521 2.01662 1.93229 1.93960 2.11318 2.05132 2.11869 2.07639 2.10117 2.10563 2.07169 2.08515 2.12634 2.14168 2.02581 2.11569 2.03663 2.13385 2.11271 2.13963 1.95687 2.18669 2.07672 2.07432 2.13215 1.86435 1.88892 1.88923 1.96581 1.96622 1.88652 1.91506 1.93728 1.93676 1.88954 1.88990 1.89401 0.00089 -3.14056 -3.13726 -1.01633 1.02433 0.00220 -3.13981 3.13960 -0.00238 0.00001 -3.14134 3.14124 -0.00011 -0.00061 3.14109 3.14136 -0.00013 -3.13925 0.00250 0.00198 -3.13946 -3.14136 0.00061 0.00000 -3.14121 -3.14143 0.00061 0.00006 -3.14109 -3.14118 0.00006 0.00000 3.14124 3.14137 0.00015 -0.00062 3.14134 -3.14124 -1.05352 1.05412 1.07043 -3.12504 -1.01740 -1.06910 1.01861 3.12625 -0.00008 -0.00055 -0.00007 0.00009 -0.00005 0.00006 0.00031 0.00006 -0.00009 0.00003 0.00000 0.00000 0.00013 0.00001 -0.00001 0.00017 -0.00001 0.00016 0.00005 0.00006 -0.00002 0.00000 0.00003 0.00007 0.00013 0.00007 0.00010 -0.00011 0.00000 -0.00007 0.00002 0.00005 -0.00001 0.00002 -0.00001 0.00001 0.00004 -0.00004 -0.00003 0.00003 0.00000 0.00008 -0.00005 -0.00003 0.00002 0.00003 -0.00006 -0.00002 0.00001 0.00000 0.00003 0.00002 -0.00005 -0.00006 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00005 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00040 -0.00085 -0.00052 -0.00012 -0.00049 -0.00012 -0.00001 0.00002 -0.00003 -0.00015 -0.00008 0.00007 0.00027 0.00011 -0.00012 0.00024 0.00010 0.00015 0.00001 0.00001 -0.00008 0.00007 0.00005 0.00049 0.00023 0.00028 -0.00028 0.00031 -0.00003 0.00022 -0.00002 -0.00020 0.00035 0.00015 -0.00050 -0.00009 0.00045 -0.00036 0.00028 -0.00011 -0.00017 0.00010 0.00001 -0.00007 0.00023 0.00009 -0.00033 0.00015 0.00038 0.00026 -0.00044 -0.00035 0.00005 0.00003 0.00013 -0.00001 0.00007 0.00013 -0.00034 0.00059 0.00029 0.00054 0.00033 0.00073 -0.00021 -0.00010 0.00010 0.00006 -0.00017 -0.00043 0.00001 -0.00025 -0.00015 -0.00070 -0.00034 -0.00089 -0.00060 -0.00091 -0.00042 -0.00073 0.00033 0.00037 0.00060 0.00063 0.00039 0.00028 0.00096 0.00085 -0.00019 -0.00016 -0.00009 -0.00006 -0.00021 -0.00024 -0.00024 -0.00028 -0.00031 -0.00012 -0.00048 -0.00063 -0.00044 -0.00079 -0.00010 0.00009 -0.00026 -0.00006 -0.00114 -0.00003 0.00021 0.00003 0.00015 0.00033 0.00009 -0.00028 0.00011 -0.00001 -0.00007 0.00012 -0.00006 0.00000 0.00021 -0.00009 0.00046 0.00012 0.00017 -0.00003 -0.00007 0.00004 0.00016 0.00072 0.00031 0.00050 -0.00056 0.00006 -0.00037 0.00007 0.00031 -0.00022 0.00011 0.00011 0.00000 0.00002 -0.00002 -0.00019 0.00012 0.00007 0.00020 -0.00009 -0.00011 0.00005 0.00022 -0.00027 0.00004 0.00014 -0.00006 0.00036 0.00009 -0.00057 -0.00037 -0.00004 0.00000 0.00010 -0.00007 0.00039 -0.00062 -0.00061 0.00186 0.00239 0.00176 -0.00043 -0.00024 0.00030 0.00073 -0.00008 -0.00008 0.00041 0.00041 0.00053 0.00062 0.00002 0.00011 0.00159 0.00160 0.00208 0.00209 -0.00001 -0.00043 -0.00001 -0.00043 -0.00029 -0.00049 -0.00038 -0.00058 -0.00019 0.00009 0.00000 0.00027 0.00002 -0.00027 0.00047 0.00018 -0.00045 -0.00058 -0.00013 -0.00085 -0.00099 -0.00053 -0.00044 -0.00058 -0.00012 -0.00046 -0.00199 -0.00055 0.00009 -0.00046 0.00004 0.00033 0.00012 -0.00031 -0.00004 -0.00009 0.00001 0.00040 0.00006 -0.00012 0.00046 0.00001 0.00061 0.00012 0.00018 -0.00010 0.00000 0.00009 0.00065 0.00095 0.00060 0.00023 -0.00025 0.00002 -0.00015 0.00005 0.00010 0.00013 0.00027 -0.00039 -0.00009 0.00047 -0.00038 0.00009 0.00001 -0.00010 0.00029 -0.00009 -0.00019 0.00028 0.00031 -0.00060 0.00019 0.00052 0.00020 -0.00007 -0.00026 -0.00052 -0.00034 0.00009 -0.00002 0.00017 0.00006 0.00004 -0.00002 -0.00032 0.00241 0.00272 0.00249 -0.00064 -0.00034 0.00040 0.00080 -0.00024 -0.00051 0.00042 0.00016 0.00038 -0.00009 -0.00032 -0.00078 0.00099 0.00069 0.00166 0.00136 0.00033 -0.00006 0.00059 0.00020 0.00011 -0.00021 0.00059 0.00027 -0.00039 -0.00008 -0.00009 0.00022 -0.00018 -0.00050 0.00023 -0.00009 -0.00076 -0.00071 -0.00060 -0.00148 -0.00142 -0.00132 -0.00054 -0.00048 -0.00038 2.64450 2.82445 2.65453 1.86926 2.65047 1.86957 2.37285 2.66959 2.68169 2.82340 2.66856 2.06493 2.66645 2.06866 2.67050 2.67004 2.07113 2.88189 2.08807 2.08806 2.08860 2.08542 2.08531 2.01728 1.93324 1.94020 2.11341 2.05107 2.11871 2.07624 2.10122 2.10573 2.07182 2.08542 2.12595 2.14159 2.02628 2.11531 2.03672 2.13386 2.11260 2.13991 1.95678 2.18649 2.07700 2.07464 2.13155 1.86454 1.88943 1.88943 1.96574 1.96596 1.88600 1.91472 1.93737 1.93674 1.88971 1.88996 1.89406 0.00086 -3.14088 -3.13485 -1.01361 1.02682 0.00156 -3.14015 3.14000 -0.00158 -0.00023 3.14133 -3.14152 0.00005 -0.00024 3.14100 3.14104 -0.00091 -3.13825 0.00319 0.00365 -3.13810 -3.14103 0.00055 0.00059 -3.14101 -3.14132 0.00040 0.00064 -3.14083 -3.14157 -0.00002 -0.00009 3.14146 3.14119 -0.00036 -0.00039 3.14124 3.14119 -1.05423 1.05351 1.06896 -3.12646 -1.01872 -1.06964 1.01813 3.12587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000551 0.000076 0.006725 0.002193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.251638e-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 R22 R23 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 11 12 12 12 13 13 13 10 12 8 22 9 23 10 6 7 10 9 14 8 15 11 11 16 13 17 18 19 20 21 1.3996 1.4957 1.405 0.9891 1.4028 0.9893 1.2555 1.4126 1.4193 1.4941 1.4122 1.0927 1.4108 1.0947 1.4132 1.4127 1.096 1.5247 1.1049 1.1049 1.1053 1.1036 1.1034 -DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A35 A36 10 8 9 6 6 7 5 5 9 5 5 8 2 2 7 3 3 6 1 1 4 8 8 9 1 1 1 13 13 17 12 12 12 19 19 20 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 22 23 7 10 10 9 14 14 8 15 15 7 11 11 6 11 11 4 5 5 9 16 16 13 17 18 17 18 18 19 20 21 20 21 21 115.5439 110.7121 111.131 121.0762 117.5321 121.3917 118.9686 120.3879 120.6435 118.6991 119.4703 121.8306 122.7095 116.0705 121.22 116.6905 122.2605 121.0491 122.5917 112.1204 125.288 118.987 118.8498 122.1632 106.8194 108.2269 108.2449 112.6326 112.6562 108.0896 109.7251 110.9977 110.9681 108.2626 108.2831 108.519 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 10 10 10 22 22 23 23 7 7 10 10 6 6 10 10 6 6 7 7 5 5 14 14 5 5 15 15 2 2 7 7 3 3 6 6 1 1 1 17 17 17 18 18 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 10 10 12 12 12 8 8 9 9 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 4 5 13 17 18 7 11 6 11 9 14 9 14 8 15 8 15 1 4 1 4 3 11 3 11 2 11 2 11 9 16 9 16 8 16 8 16 19 20 21 19 20 21 19 20 0.0507 -179.9409 -179.7517 -58.2315 58.6899 0.1259 -179.898 179.886 -0.1361 0.0008 180.0142 -180.02 -0.0066 -0.0352 179.9709 179.9864 -0.0075 -179.8656 0.1431 0.1136 -179.8777 -179.9866 0.0352 -0.0001 -179.9782 -179.9904 0.0348 0.0033 -179.9715 -179.9764 0.0033 0.0 179.9797 179.9874 0.0084 -0.0357 179.9853 180.0204 -60.3625 60.3964 61.3314 -179.0514 -58.2926 -61.2551 58.3621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.09389999999996 AuxInfo=1/0/N:13,12,6,7,11,5,9,8,10,3,2,4,1/E:(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s3s6;s1s4s5;s8s9;s1;s12;s6;s7;s11;s12;s12;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.943747 0.000000 5.912023 4.773811 0.000000 2.301965 5.936519 5.176876 0.000000 2.334677 3.658831 3.658887 2.384383 0.000000 3.575786 4.151010 2.387230 2.915283 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-0.00002 0.00056 0.00109 -0.00125 0.00011 0.00015 -0.00087 0.00018 0.00102 0.00004 0.00067 0.00464 0.00493 -0.00081 -0.00901 -0.00455 0.00419 0.02759 0.01751 0.04530 0.04361 0.07492 0.03193 0.00403 0.07450 0.01525 0.00001 0.03361 0.00649 0.00097 -0.00736 0.00805 0.03331 -0.00785 -0.00650 0.06645 0.00626 0.01044 0.08782 -0.01275 -0.00031 -0.00421 -0.00603 0.00257 -0.00036 0.01253 0.00042 0.09834 -0.43649 1.24857 -0.07098 -0.05794 -0.04885 -0.01284 -0.04201 -0.46011 -0.33745 -0.10662 0.01471 -0.07691 0.18976 -0.06884 0.80077 -0.28976 -0.64846 -0.36773 -0.03477 -0.29368 0.04280 -0.07201 0.01034 -0.44255 -0.21165 -0.37350 -0.11848 0.02405 -0.11913 -0.16092 -0.08050 0.29868 0.14459 -0.08656 -0.13722 -0.20792 -0.17335 0.42487 0.06680 -0.03783 -0.34821 -0.26088 -0.11254 0.26126 -0.07906 0.02933 -0.15807 -0.05188 0.03232 0.06690 0.04796 -0.05405 0.26486 0.25647 0.61430 0.13639 0.54745 0.15343 -0.26640 0.90435 -0.17226 0.31114 -0.92698 -0.80432 0.90779 0.47422 -0.18630 -0.58684 -0.32426 0.53945 -0.18210 -0.77307 0.26473 -0.43365 -0.22942 -0.15081 0.04021 -0.08177 0.13112 -0.10715 0.39903 0.25703 -0.03114 0.18875 -0.21568 0.17068 -0.01156 -0.02637 -0.02232 -0.05286 -0.03053 0.01655 0.02189 -0.06615 0.01493 -0.01053 -0.00340 -0.00391 0.00241 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|23 H 1S|2S 1.13230 0.85936 0.94594 0.87978 1.01204 1.19876 1.24848 0.15575 0.37691 0.44411 1.13223 0.85950 0.94684 0.88192 1.16451 1.01487 1.30689 0.36225 0.23476 0.51327 1.13224 0.85948 0.94829 0.88256 0.99848 1.17835 1.30655 0.19291 0.39895 0.51330 1.13250 0.85918 0.97391 0.85606 1.30188 1.06411 1.02258 0.42304 0.24732 0.35494 1.17428 0.81386 0.76010 0.39336 0.91042 0.93531 0.80093 -0.09425 -0.27227 0.20184 1.17424 0.81403 0.74368 0.56675 0.89905 0.95608 0.80862 0.15344 0.21808 0.22946 1.17422 0.81402 0.73901 0.57837 0.91494 0.92802 0.83065 0.12871 0.22591 0.27266 1.17438 0.81397 0.77888 0.24290 0.96444 0.78981 0.81188 -0.13264 -0.02891 0.17568 1.17438 0.81400 0.77980 0.24387 0.88101 0.87926 0.80610 -0.10052 -0.06980 0.18771 1.17450 0.81383 0.80470 0.20686 0.90811 0.82829 0.76023 0.07235 0.11045 0.16019 1.17421 0.81411 0.74032 0.54264 0.92839 0.90840 0.84556 0.22495 0.13183 0.27484 1.17432 0.81426 0.74979 0.57030 0.69534 0.94484 0.98067 0.00901 0.10308 0.18100 1.17418 0.81434 0.72700 0.67151 0.91526 0.89176 0.93059 0.18667 0.15553 0.21539 0.50998 0.20214 0.51471 0.23752 0.51348 0.24044 0.51778 0.25588 0.51741 0.25627 0.51168 0.27079 0.51250 0.25606 0.51304 0.26331 0.49182 0.14827 0.49289 0.14761 -0.5540 3.3993 0.5877 3.4939 -57.0213 -80.0356 -78.0107 -5.8216 -0.0390 -4.1976 14.6679 -8.3464 -6.3215 -5.8216 -0.0390 -4.1976 32.8491 29.8289 -2.9160 -8.0300 -9.4563 12.9631 2.1778 -0.4590 -1.5984 6.9534 -2293.2717 -847.7147 -140.4307 -45.0082 44.1281 -2.6621 -28.5453 8.4525 2.2246 -740.0256 -512.3287 -178.5133 -6.5367 -12.6054 5.6822 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,12,6,7,11,5,9,8,10,3,2,4,1/E:(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s3s6;s1s4s5;s8s9;s1;s12;s6;s7;s11;s12;s12;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.081736 0.000000 6.065634 4.856480 0.000000 2.329875 6.151616 5.117285 0.000000 2.401306 3.744649 3.691858 2.444554 0.000000 3.694553 4.229342 2.396204 2.881379 1.412622 0.000000 2.761727 2.471177 4.231028 3.708728 1.419253 2.465667 0.000000 4.172419 1.405005 3.737627 4.877254 2.434692 2.826038 1.410814 0.000000 4.834753 3.689401 1.402812 4.292179 2.433545 1.412187 2.829243 2.434725 0.000000 1.399650 5.010705 4.880610 1.255482 1.494101 2.485774 2.540808 3.818415 3.784744 0.000000 5.040903 2.390922 2.465586 5.127576 2.825100 2.459235 2.460588 1.413230 1.412681 4.318632 0.000000 1.495685 6.539477 7.328367 2.736450 3.777587 4.932262 4.257005 5.667799 6.186611 2.449793 6.508667 0.000000 2.425193 6.854349 8.490564 4.228348 4.815489 6.117444 4.895849 6.258070 7.243789 3.723529 7.318625 1.524710 0.000000 4.057152 5.321915 2.618040 2.566006 2.179718 1.092710 3.454942 3.918747 2.182044 2.683387 3.449943 5.056723 6.403344 0.000000 2.391657 2.758931 5.325107 4.009413 2.177432 3.449335 1.094659 2.194925 3.923728 2.754979 3.460582 3.801658 4.133646 4.348202 0.000000 6.103127 2.577295 2.757030 6.207686 3.920768 3.462993 3.440963 2.166363 2.201195 5.414499 1.095988 7.581154 8.334628 4.371184 4.352180 0.000000 2.119352 7.061168 7.443280 2.669514 4.083918 5.088612 4.730953 6.114030 6.393120 2.697722 6.841570 1.104894 2.200478 5.070514 4.396322 7.920976 0.000000 2.119559 7.057545 7.447906 2.676598 4.085640 5.092745 4.729216 6.112304 6.396195 2.701338 6.842047 1.104859 2.200742 5.077045 4.392227 7.921164 1.788744 0.000000 3.397487 7.959323 9.433037 4.865231 5.797152 7.041386 5.976319 7.350030 8.230483 4.582575 8.378978 2.164254 1.105297 7.218820 5.237365 9.408533 2.549612 2.549454 0.000000 2.681170 6.575330 8.574403 4.658321 4.916620 6.257281 4.808536 6.102564 7.286697 4.007415 7.235837 2.179087 1.103552 6.644231 3.962197 8.208507 3.114983 2.549803 1.789967 0.000000 2.680966 6.579902 8.570215 4.653615 4.915138 6.253712 4.810597 6.104715 7.283948 4.004661 7.235604 2.178636 1.103447 6.638824 3.967356 8.208608 2.548539 3.114800 1.790114 1.791356 0.000000 4.789352 0.989118 5.673976 6.208856 3.936344 4.705005 2.530793 1.983786 4.413234 4.993162 3.234402 6.171322 6.283091 5.783850 2.398300 3.550524 6.755853 6.750301 7.377953 5.944578 5.951737 0.000000 6.816673 4.825350 0.989313 6.048404 4.415957 3.240709 4.705439 3.929081 1.986767 5.713127 2.528161 8.143332 9.229553 3.590480 5.788972 2.398266 8.296443 8.300733 10.209204 9.259985 9.256064 5.732725 0.000000 1.3338856 0.4306864 0.3269278 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4418 LenP2D= 15075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.06D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.766213517151 -648.858645428854 -0.092431911703 -648.912095805511 -0.053450376657 -648.469889978870 0.442205826641 -649.009021964528 -0.539131985658 -649.045357290374 -0.036335325846 -649.047115585921 -0.001758295547 -649.047158381508 -0.000042795587 -649.047172018916 -0.000013637408 -649.047174496947 -0.000002478031 -649.047139047279 0.000035449669 -649.047139124913 -0.000000077634 -649.047139124412 0.000000000502 -649.047139195646 -0.000000071234 -649.047139205846 -0.000000010200 -649.047139206075 -0.000000000229 -649.047139206088 -0.000000000013 -649.047139206094 -0.000000000007 -649.047139206 18 6.469811228384e+02 -3.055260687119e+03 9.912773513504e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943071. IVT= 88196 IEndB= 88196 NGot= 4160749568 MDV= 4096527898 LenX= 4096527898 LenY= 4096504957 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17957147e-01 1.33739382e+00 2.31201564e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.009967211 0.021240702 0.007125186 0.022188774 0.020420286 0.000127348 0.005904231 -0.026851208 0.004174620 -0.012015490 -0.024383379 -0.006500579 0.010970464 0.007273500 0.002943744 -0.001755407 -0.021784466 0.000939282 -0.006426642 0.010004623 -0.001800565 -0.005704848 -0.018090889 0.000746353 -0.013438229 0.014218512 -0.003635724 0.005381580 -0.002887424 -0.001282354 0.010889822 0.011476459 0.000353211 -0.027497863 -0.003762621 -0.001263441 0.005892570 0.007061662 0.002945422 -0.001832718 -0.003925183 -0.000580509 -0.006901380 0.001863510 0.000244826 0.006187031 0.004179125 0.000323284 -0.001192333 -0.005844537 -0.006046300 -0.000528194 -0.008122819 0.000317426 -0.006080619 -0.002049019 -0.000661702 -0.000086371 0.000552572 0.006567620 -0.000657990 0.005154585 -0.004403558 -0.009646525 0.012452692 -0.002557953 0.016382926 0.001803317 0.001924366 0.027497863 0.009859240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -649.061704927795 -649.061942490882 -0.000237563087 -649.061911149023 0.000031341859 -649.061946869194 -0.000035720171 -649.061948257881 -0.000001388687 -649.061880457069 0.000067800812 -649.061880560215 -0.000000103147 -649.061880537167 0.000000023048 -649.061880608927 -0.000000071760 -649.061880612931 -0.000000004004 -649.061880613382 -0.000000000451 -649.061880613397 -0.000000000015 -649.061880613406 -0.000000000009 -649.061880613 13 6.460687867149e+02 -3.027447736234e+03 9.780946063826e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943071. IVT= 88196 IEndB= 88196 NGot= 4160749568 MDV= 4096527898 LenX= 4096527898 LenY= 4096504957 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805439 -18.803067 -18.800596 -18.758000 -10.028524 -9.983183 -9.981590 -9.958532 -9.935064 -9.919591 -9.915908 -9.909848 -9.899384 -1.005476 -0.981776 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1.061027 1.072439 1.077552 1.084405 1.093888 1.117560 1.214429 1.247350 1.257108 1.310580 1.413754 1.661881 1.687083 1.731588 1.757528 22.246175 22.482535 22.490594 22.514507 22.601681 22.616910 22.659622 22.686032 22.765814 41.493971 41.516647 41.520972 41.557516 29.115735 29.116937 29.116882 29.117065 15.956206 15.957065 15.957188 15.959758 15.954076 15.953629 15.953446 15.953344 15.956575 2.480225 2.570648 2.591076 2.808376 1.611053 1.626212 1.626501 1.805809 1.615263 1.671310 1.697640 1.703796 1.746725 1.549236 1.646446 1.518916 1.122657 1.545893 2.258524 1.201990 1.419612 1.461687 1.306072 1.642900 1.521868 1.755323 1.209373 2.080629 2.230048 2.130283 1.722728 2.250118 2.464042 1.676600 1.696903 1.829570 1.745711 2.060861 1.466301 1.512291 2.187110 1.566524 1.491408 1.127329 1.884499 1.505097 1.795491 1.332280 1.099660 1.701858 2.258288 2.046204 1.214249 1.572382 1.677095 1.509644 1.735386 1.122208 1.393264 1.428561 1.224070 1.644789 1.654399 1.350966 1.540353 1.246514 1.408282 1.394552 2.160751 1.557848 1.897392 1.957072 2.540327 1.390987 1.502347 2.589150 2.824557 2.213432 1.559970 2.737617 2.081289 1.464861 1.937680 2.541550 2.557141 2.684542 2.544304 2.009851 2.610233 2.650807 2.495474 2.704636 2.657312 2.424974 2.653840 2.518534 2.522707 2.742760 2.715149 3.122774 2.997931 2.889682 2.876389 2.828200 2.863424 2.951084 2.762029 2.569405 2.792884 2.472238 3.025902 2.638210 2.672349 2.928100 2.869507 2.947399 2.709897 2.704573 2.780257 2.936162 5.031772 5.084994 5.139852 5.374044 57.409594 57.409178 57.404164 57.403627 57.397821 57.387170 57.392006 57.399096 57.382642 105.847220 105.847251 105.846064 105.840265 6.460687867149D+02 PT723.900S 2017-04-27T02:12:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C H H H H H H H H H H -0.253420 -0.417033 -0.411113 -0.235535 0.376422 -0.563418 -0.606516 0.409592 0.404192 0.160510 -0.585254 -0.222598 -0.682231 0.287878 0.247766 0.246077 0.226340 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0.92794 0.95657 0.97149 0.97371 1.02598 1.03969 1.06103 1.07244 1.07755 1.08440 1.09389 1.11756 1.21443 1.24735 1.25711 1.31058 1.41375 1.66188 1.68708 1.73159 1.75753 22.24617 22.48253 22.49059 22.51451 22.60168 22.61691 22.65962 22.68603 22.76581 41.49397 41.51665 41.52097 41.55752 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80544 -18.80307 -18.80060 -18.75800 -10.02852 -9.98318 -9.98159 -9.95853 -9.93506 -9.91959 -9.91591 -9.90985 -9.89938 -1.00548 -0.98178 -0.97907 -0.92762 -0.79084 -0.71808 -0.69434 -0.68395 -0.61120 -0.58090 -0.56679 -0.53578 -0.49740 -0.46493 -0.46054 -0.44901 -0.43712 -0.42214 -0.39675 -0.38742 -0.36930 -0.36469 -0.35763 -0.35449 -0.34512 -0.33981 -0.32393 -0.31857 -0.31542 -0.30212 -0.27705 -0.25669 -0.22786 -0.22169 -0.20238 -0.08677 -0.03105 0.00706 0.02400 0.02637 0.05121 0.08276 0.09087 0.10394 0.10602 0.13057 0.15034 0.15880 0.16005 0.16700 0.17226 0.18161 0.18693 0.19415 0.20845 0.22018 0.24242 0.24423 0.25895 0.26695 0.27379 0.27644 0.28456 0.28841 0.30295 0.32025 0.32619 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|23 H 1S|2S 1.13240 0.85927 0.94956 0.90499 0.98612 1.16989 1.25755 0.18576 0.37568 0.47221 1.13231 0.85944 0.94849 0.89979 1.15367 0.98380 1.31732 0.37755 0.23501 0.53214 1.13231 0.85943 0.94947 0.89965 0.98638 1.15190 1.31534 0.20197 0.40684 0.52989 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8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C H H H H H H H H H H -0.293442 -0.439512 -0.433192 -0.252012 0.307358 -0.509609 -0.550687 0.373428 0.364899 0.192560 -0.525613 -0.220792 -0.675587 0.293327 0.265514 0.250545 0.231189 0.231070 0.214473 0.228708 0.228823 0.359771 0.358781 0.00000 -2.26393255e-01 1.35906156e+00 2.25015970e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5754 3.4544 0.0572 3.5025 -55.3625 -79.9015 -77.7797 -6.1732 -0.7231 0.4098 15.6521 -8.8869 -6.7652 -6.1732 -0.7231 0.4098 29.8760 40.3327 -16.0479 -5.3495 -14.4588 -5.0117 -2.0965 -4.0291 -4.6813 -0.1874 -2362.7286 -894.2511 -94.2783 -70.7043 20.0257 -0.9993 -1.4513 38.6475 -7.2652 -772.4422 -532.0489 -178.2147 -1.6549 14.8299 8.4075 0 -649.0618806 5.788E-9 1.373E-4 11.6369239,-6.6071992,-5.0297246,-4.589621,-0.5375791,0.3046497 C01 [X(C9H10O4)] -0.2263933 1.3590616 0.0225016 @ -0.000454114 -0.000211525 0.000047998 -0.000042159 -0.000167550 0.000012100 -0.000110144 0.000038960 -0.000018749 -0.000042444 -0.000307748 -0.000014324 0.000114476 0.000257119 -0.000060972 -0.000005301 -0.000182045 -0.000000010 -0.000188933 -0.000159175 0.000033901 0.000220044 0.000122476 -0.000028140 0.000018660 -0.000159866 0.000040899 -0.000042884 0.000297560 0.000038406 -0.000036138 0.000194008 -0.000019472 0.000621805 0.000170720 -0.000089497 -0.000075516 0.000194189 0.000042844 -0.000015221 0.000004189 -0.000000135 0.000004591 0.000020934 0.000006935 0.000010226 -0.000048503 0.000005908 -0.000024071 -0.000087109 0.000007372 -0.000019379 -0.000053616 0.000033275 0.000027676 -0.000023926 -0.000017308 -0.000003876 -0.000005843 0.000006852 -0.000000664 0.000014769 -0.000033822 -0.000027139 0.000107127 -0.000006776 0.000070506 -0.000015145 0.000012715 172.09389999999996 AuxInfo=1/0/N:13,12,6,7,11,5,9,8,10,3,2,4,1/E:(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s3s6;s1s4s5;s8s9;s1;s12;s6;s7;s11;s12;s12;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000020098 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:13,12,6,7,11,5,9,8,10,3,2,4,1/E:(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s3s6;s1s4s5;s8s9;s1;s12;s6;s7;s11;s12;s12;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28546.inp" -scrdir="/scratch/" chk=000020098-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000020098 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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| 0.000636 0.000142 0.017273 0.006142 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.828324e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 754.2224467383 150 352 150 48 48 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 23 23 23 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 0 172.09389999999996 AuxInfo=1/0/N:13,12,6,7,11,5,9,8,10,3,2,4,1/E:(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s3s6;s1s4s5;s8s9;s1;s12;s6;s7;s11;s12;s12;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.081736 0.000000 6.065634 4.856480 0.000000 2.329875 6.151616 5.117285 0.000000 2.401306 3.744649 3.691858 2.444553 0.000000 3.694553 4.229342 2.396204 2.881378 1.412622 0.000000 2.761727 2.471177 4.231027 3.708728 1.419253 2.465667 0.000000 4.172419 1.405005 3.737628 4.877254 2.434693 2.826038 1.410814 0.000000 4.834753 3.689402 1.402812 4.292179 2.433545 1.412187 2.829243 2.434726 0.000000 1.399649 5.010705 4.880610 1.255483 1.494101 2.485774 2.540808 3.818416 3.784744 0.000000 5.040903 2.390922 2.465587 5.127577 2.825101 2.459236 2.460588 1.413230 1.412681 4.318633 0.000000 1.495685 6.539476 7.328367 2.736450 3.777587 4.932261 4.257004 5.667799 6.186610 2.449792 6.508667 0.000000 2.425194 6.854349 8.490564 4.228348 4.815489 6.117445 4.895850 6.258070 7.243789 3.723529 7.318626 1.524710 0.000000 4.057152 5.321915 2.618040 2.566006 2.179718 1.092710 3.454942 3.918747 2.182044 2.683388 3.449943 5.056723 6.403345 0.000000 2.391657 2.758931 5.325108 4.009414 2.177433 3.449335 1.094660 2.194924 3.923729 2.754979 3.460582 3.801657 4.133646 4.348202 0.000000 6.103127 2.577295 2.757031 6.207687 3.920768 3.462994 3.440963 2.166364 2.201195 5.414499 1.095988 7.581154 8.334629 4.371184 4.352180 0.000000 2.119352 7.061168 7.443280 2.669515 4.083917 5.088612 4.730954 6.114030 6.393120 2.697722 6.841571 1.104894 2.200478 5.070514 4.396323 7.920977 0.000000 2.119559 7.057545 7.447907 2.676598 4.085640 5.092745 4.729216 6.112304 6.396196 2.701338 6.842047 1.104860 2.200742 5.077045 4.392227 7.921165 1.788743 0.000000 3.397487 7.959323 9.433038 4.865232 5.797152 7.041386 5.976319 7.350031 8.230484 4.582575 8.378979 2.164254 1.105297 7.218821 5.237365 9.408534 2.549612 2.549454 0.000000 2.681171 6.575330 8.574404 4.658322 4.916620 6.257281 4.808537 6.102564 7.286697 4.007415 7.235838 2.179087 1.103552 6.644232 3.962198 8.208508 3.114983 2.549803 1.789968 0.000000 2.680967 6.579902 8.570215 4.653615 4.915138 6.253712 4.810597 6.104715 7.283948 4.004660 7.235604 2.178635 1.103448 6.638824 3.967356 8.208608 2.548539 3.114800 1.790114 1.791357 0.000000 4.789352 0.989118 5.673976 6.208856 3.936344 4.705005 2.530793 1.983785 4.413234 4.993162 3.234402 6.171321 6.283091 5.783850 2.398299 3.550524 6.755852 6.750301 7.377953 5.944578 5.951736 0.000000 6.816673 4.825350 0.989312 6.048404 4.415957 3.240709 4.705439 3.929082 1.986767 5.713127 2.528162 8.143331 9.229554 3.590480 5.788972 2.398266 8.296444 8.300733 10.209205 9.259985 9.256064 5.732725 0.000000 C9H10O4 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 0 172.09389999999996 AuxInfo=1/0/N:13,12,6,7,11,5,9,8,10,3,2,4,1/E:(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s3s6;s1s4s5;s8s9;s1;s12;s6;s7;s11;s12;s12;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3338854 0.4306864 0.3269278 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= 4851 NPrTT= 25056 LenC2= 4418 LenP2D= 15075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.06D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.790184945066 -648.875483658093 -0.085298713027 -648.915767457451 -0.040283799357 -648.534635516118 0.381131941333 -649.033162795638 -0.498527279520 -649.059848460889 -0.026685665250 -649.061843983033 -0.001995522145 -649.061911246900 -0.000067263867 -649.061919531109 -0.000008284209 -649.061923042012 -0.000003510903 -649.061868969924 0.000054072088 -649.061869043831 -0.000000073907 -649.061869034036 0.000000009795 -649.061869100147 -0.000000066111 -649.061869110304 -0.000000010158 -649.061869110612 -0.000000000307 -649.061869110644 -0.000000000032 -649.061869110649 -0.000000000005 -649.061869111 18 6.460688378049e+02 -3.027447776672e+03 9.780946230183e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943319. IVT= 88444 IEndB= 88444 NGot= 4160749568 MDV= 4096527650 LenX= 4096527650 LenY= 4096504709 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749184 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861786. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.80D-15 1.39D-09 XBig12= 3.15D+02 9.84D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 1.30D+02 2.48D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 6.17D-01 1.07D-01. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 5.71D-04 2.71D-03. 53 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 9.55D-08 4.51D-05. 9 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 5.94D-12 3.82D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 1.40D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 340 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.532 2.087 127.602 -0.067 -0.022 55.051 270.944 1.384 285.785 -0.180 -0.051 82.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT578.500S 2017-04-27T02:14:15.000+02:00 -18.80544 -18.80307 -18.80059 -18.75800 -10.02853 -9.98318 -9.98159 -9.95853 -9.93506 -9.91959 -9.91590 -9.90985 -9.89938 -1.00548 -0.98178 -0.97907 -0.92762 -0.79084 -0.71808 -0.69434 -0.68395 -0.61120 -0.58090 -0.56679 -0.53578 -0.49740 -0.46493 -0.46054 -0.44900 -0.43712 -0.42215 -0.39675 -0.38742 -0.36929 -0.36469 -0.35763 -0.35449 -0.34512 -0.33981 -0.32393 -0.31857 -0.31542 -0.30212 -0.27705 -0.25670 -0.22786 -0.22169 -0.20238 -0.08677 -0.03105 0.00706 0.02400 0.02637 0.05121 0.08277 0.09088 0.10394 0.10602 0.13057 0.15033 0.15879 0.16005 0.16700 0.17226 0.18161 0.18693 0.19415 0.20846 0.22018 0.24242 0.24422 0.25894 0.26695 0.27381 0.27644 0.28456 0.28841 0.30295 0.32025 0.32619 0.32812 0.34651 0.35314 0.36291 0.37343 0.38092 0.38260 0.39289 0.41220 0.42498 0.44494 0.45693 0.47154 0.47423 0.47985 0.51240 0.51690 0.56059 0.57382 0.62744 0.63722 0.65808 0.66397 0.68226 0.69070 0.70331 0.71484 0.73542 0.77711 0.80722 0.83623 0.83758 0.84939 0.86339 0.88480 0.90101 0.92793 0.95657 0.97149 0.97372 1.02598 1.03969 1.06103 1.07243 1.07755 1.08440 1.09388 1.11756 1.21443 1.24735 1.25711 1.31058 1.41375 1.66188 1.68708 1.73159 1.75752 22.24618 22.48253 22.49060 22.51451 22.60168 22.61691 22.65962 22.68604 22.76582 41.49397 41.51665 41.52097 41.55751 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 23 O O O O C C C C C C C C C H H H H H H H H H H -0.293438 -0.439518 -0.433193 -0.252000 0.307400 -0.509594 -0.550729 0.373446 0.364885 0.192521 -0.525611 -0.220780 -0.675597 0.293320 0.265525 0.250549 0.231191 0.231064 0.214477 0.228707 0.228825 0.359770 0.358782 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 O O C C C C C C C C C -0.293438 -0.079748 -0.074411 -0.252000 0.307400 -0.216274 -0.285204 0.373446 0.364885 0.192521 -0.275063 0.241475 -0.003589 0.00000 2.53916946e-01 1.35434688e+00 9.32789670e-04 1.62531839e+02 2.08692696e+00 1.27601824e+02 -6.73034790e-02 -2.16923442e-02 5.50510093e+01 -7.2023 0.0007 0.0008 0.0010 2.7083 5.5224 34.1251 66.3917 90.9099 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 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|A|A|A|A|A|A 33.9721 66.3700 90.9024 94.3053 176.0198 214.9104 220.6943 234.6211 253.5080 275.4222 325.6289 354.6949 368.3330 370.7680 406.6981 498.9978 510.3414 532.2235 558.8140 595.2451 667.9802 732.7523 736.6931 799.1650 818.0620 844.8479 861.1390 907.7401 924.9411 975.1699 981.1641 1025.9211 1080.3781 1112.7776 1125.4866 1136.0828 1145.8580 1181.6873 1195.5315 1250.4957 1276.8647 1328.2104 1362.8649 1402.1961 1415.2074 1459.9601 1464.8115 1473.2654 1486.2165 1491.0106 1602.0729 1624.3171 1632.5451 2995.7856 3011.8071 3070.1844 3092.3127 3107.2681 3147.1315 3157.4017 3185.6217 3583.4811 3588.6254 3.4760 3.3799 4.2580 3.3371 3.2733 5.2315 4.1523 3.8747 1.3479 5.6411 4.8117 1.1316 1.1141 5.4525 4.7770 5.4879 5.3871 7.3145 4.9714 4.6329 2.2429 4.1417 9.7079 1.1036 3.6821 1.5479 1.6329 1.5557 5.9712 4.3356 6.2354 2.3690 2.3017 2.2343 1.4688 1.4666 1.3115 1.3156 2.4030 1.1323 1.3679 3.4157 1.6547 1.2776 7.2595 3.4052 1.0402 1.0618 1.1127 2.9117 7.7040 9.0988 6.8882 1.0359 1.0582 1.1065 1.0984 1.1028 1.0925 1.0922 1.0929 1.0661 1.0661 0.0024 0.0088 0.0207 0.0175 0.0598 0.1424 0.1192 0.1257 0.0510 0.2521 0.3006 0.0839 0.0891 0.4416 0.4655 0.8051 0.8267 1.2207 0.9147 0.9672 0.5896 1.3102 3.1042 0.4153 1.4518 0.6510 0.7134 0.7553 3.0098 2.4292 3.5367 1.4691 1.5829 1.6301 1.0962 1.1153 1.0146 1.0824 2.0236 1.0432 1.3140 3.5503 1.8108 1.4800 8.5663 4.2763 1.3150 1.3579 1.4481 3.8139 11.6501 14.1441 10.8164 5.4773 5.6555 6.1451 6.1886 6.2735 6.3750 6.4153 6.5343 8.0657 8.0889 0.2335 1.8016 0.7737 1.5074 0.6023 1.5591 2.0494 1.7207 0.9046 12.0484 9.3384 5.9257 293.4764 16.9259 2.9970 9.1739 6.5729 0.4531 7.4869 1.5221 13.2416 32.9754 9.5397 2.4580 5.0573 15.5692 31.2802 28.8452 127.0341 102.9276 9.8935 91.5768 67.5021 1.8034 216.3037 5.6707 30.7419 86.7826 452.3474 0.0014 64.8731 123.8436 34.0911 20.1501 10.4899 73.3978 12.3286 4.9665 13.0542 1.0423 314.7853 46.2820 55.7182 21.1720 19.2141 6.4698 31.0704 46.7952 3.6740 4.3610 4.1750 43.7226 38.1440 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 0.18 0.00 0.00 -0.19 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 -0.10 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 0.29 0.00 0.00 0.05 0.00 0.00 -0.15 0.00 0.00 0.08 -0.05 -0.21 -0.19 0.05 0.21 -0.18 0.00 0.00 0.27 0.04 0.21 0.43 -0.03 -0.22 0.43 0.00 0.00 -0.16 0.00 0.00 0.21 0.00 0.00 -0.18 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 0.24 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.25 0.00 0.00 0.11 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.05 -0.02 -0.25 -0.42 0.02 0.25 -0.42 0.00 -0.01 0.01 -0.01 0.26 0.30 0.02 -0.27 0.30 0.00 0.00 0.06 0.00 0.00 -0.11 -0.06 -0.06 -0.02 0.20 0.00 0.01 -0.09 0.09 0.00 0.04 -0.10 0.01 0.00 -0.12 -0.01 -0.05 -0.06 -0.01 0.07 -0.10 -0.01 0.10 -0.02 0.00 -0.03 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