Gaussian 09 GINC-KIMIK2064 CBGUSER 000095693 EM64L-G09RevD.01 20-Jun-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 156.09449999999998 0 1 AuxInfo=1/0/N:11,12,8,9,6,10,4,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22OOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s4;s2s5s6;s4;s5s8;s3s4;s10;s1;s6;s8;s9;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9666.inp" -scrdir="/scratch/" chk=000095693.chk nprocshared=4 mem=3GB #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 000095693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 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 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 (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 2 3 4 4 4 5 5 6 6 8 8 9 10 11 11 11 12 12 12 5 12 7 22 10 6 8 10 7 9 7 13 9 14 15 11 16 17 18 19 20 21 1.3622 1.4263 1.3623 0.9726 1.2472 1.3949 1.3949 1.4542 1.3948 1.3949 1.3948 1.0874 1.3949 1.0855 1.0867 1.525 1.093 1.0932 1.0947 1.0948 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 6 6 8 1 1 7 4 4 7 2 2 5 4 4 9 5 5 8 3 3 4 10 10 10 16 16 17 1 1 1 19 19 20 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 22 8 10 10 7 9 9 7 13 13 5 6 6 9 14 14 8 15 15 4 11 11 16 17 18 17 18 18 19 20 21 20 21 21 117.0259 108.5367 119.9926 120.0179 119.9895 120.557 119.4372 120.0058 120.0056 120.9963 118.9981 120.5446 119.4574 119.9981 120.0057 122.4131 117.5812 119.9923 120.3678 119.6399 121.465 118.2636 120.2715 110.2367 110.2363 109.069 111.2622 107.9782 107.9774 110.3824 110.8262 108.2524 110.026 108.6413 108.6481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 5 22 22 8 8 10 10 6 6 10 10 6 6 8 8 1 1 9 9 1 1 7 7 4 4 13 13 4 4 14 14 3 3 3 4 4 4 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 5 5 12 12 12 7 7 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 9 11 11 11 11 11 11 7 9 19 20 21 5 6 7 13 7 13 9 14 9 14 3 11 3 11 2 6 2 6 8 15 8 15 2 5 2 5 5 15 5 15 16 17 18 16 17 18 90.0002 -90.0389 63.3957 -58.7577 -177.8149 2.5161 -177.4893 0.0058 -179.9951 -179.999 0.0 -0.0099 -179.9899 179.9949 0.015 -0.0267 179.9949 179.9685 -0.0099 -0.0356 179.9698 -179.9963 0.0092 -179.9744 -0.0199 -0.0133 179.9412 179.9999 -0.0054 0.0009 179.9955 0.0136 -179.9412 179.9946 0.0398 -118.3541 118.428 0.0375 61.625 -61.5929 -179.9834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 108 132 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= 4278 NPrTT= 22018 LenC2= 3997 LenP2D= 14079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.91D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00434 0.00759 0.01311 0.01696 0.01920 0.01946 0.02139 0.02157 0.02157 0.02160 0.02168 0.02238 0.02252 0.03053 0.03505 0.06915 0.07313 0.10063 0.10741 0.13663 0.14941 0.15990 0.16010 0.16056 0.16084 0.16333 0.16422 0.16672 0.17179 0.21335 0.22807 0.23413 0.24538 0.25047 0.25140 0.25301 0.25776 0.29460 0.30580 0.34195 0.34297 0.34360 0.34425 0.34484 0.34610 0.35160 0.35298 0.35485 0.37396 0.38441 0.42508 0.43241 0.46129 0.46689 0.47473 0.49199 0.51052 0.53065 0.53943 0.85868 RFO step: Lambda=-7.41620234D-07. 1 2 3 0.00166194 0.00000348 0.00000000 0.00000218 0.00000020 0.00000020 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 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 2.65624 2.77050 2.63831 1.87866 2.39508 2.69061 2.68214 2.83512 2.70163 2.66238 2.64354 2.06698 2.66997 2.06738 2.06764 2.88721 2.09012 2.08974 2.07955 2.09049 2.09063 2.07754 2.05966 1.89862 2.08580 2.06109 2.13630 1.97146 2.20768 2.10405 2.09779 2.08334 2.10206 2.09051 2.10163 2.09104 2.10592 2.10202 2.07525 2.08177 2.10802 2.09340 2.10875 2.09881 2.07562 1.93887 1.94082 1.89897 1.87729 1.90293 1.90438 1.93428 1.93377 1.83915 1.91899 1.91799 1.91830 3.13812 -0.00235 1.07173 -1.06353 -3.13755 -0.00876 3.13324 0.00022 -3.14055 3.14100 0.00022 0.00075 3.14140 -3.13999 0.00067 -0.00338 3.13636 3.13736 -0.00607 0.00230 -3.13970 -3.14034 0.00084 3.14051 -0.00191 0.00012 3.14089 3.14017 -0.00101 -0.00224 3.13976 -0.00092 3.14149 -3.14158 0.00083 -2.08537 2.10753 0.00958 1.05806 -1.03223 -3.13018 -0.00021 -0.00018 0.00010 -0.00013 -0.00012 -0.00005 -0.00004 0.00001 -0.00013 -0.00004 0.00000 -0.00001 0.00004 -0.00001 -0.00003 -0.00008 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00000 -0.00007 -0.00021 0.00000 0.00002 -0.00002 0.00012 -0.00013 0.00001 -0.00005 0.00002 0.00004 0.00001 -0.00008 0.00007 0.00003 -0.00003 0.00000 -0.00005 0.00000 0.00005 -0.00001 0.00005 -0.00004 0.00004 -0.00003 0.00005 -0.00002 -0.00003 -0.00002 -0.00004 0.00000 0.00005 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00010 0.00009 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00006 -0.00003 0.00006 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00005 -0.00006 -0.00005 -0.00004 -0.00010 -0.00034 0.00049 0.00010 0.00010 0.00005 0.00027 0.00033 -0.00010 0.00012 0.00001 0.00002 -0.00019 0.00003 0.00011 -0.00014 0.00008 0.00008 -0.00001 0.00013 0.00018 0.00000 -0.00035 -0.00031 -0.00003 -0.00013 0.00017 0.00006 0.00003 -0.00008 -0.00007 0.00006 0.00001 0.00002 -0.00015 0.00014 -0.00001 -0.00026 0.00028 0.00007 -0.00048 0.00041 -0.00012 0.00018 -0.00006 -0.00005 -0.00001 0.00013 -0.00038 0.00019 0.00012 0.00020 0.00024 -0.00025 -0.00037 0.00016 0.00004 0.00013 -0.00037 -0.00032 -0.00015 -0.00017 0.00163 0.00142 -0.00026 -0.00023 -0.00012 -0.00009 0.00027 0.00029 0.00013 0.00015 0.00042 0.00056 0.00056 0.00070 -0.00034 -0.00013 0.00013 0.00034 0.00021 0.00012 -0.00033 -0.00042 0.00017 -0.00005 0.00014 -0.00007 0.00002 0.00012 0.00000 0.00010 -0.00042 0.00010 -0.00013 -0.00056 -0.00004 -0.00027 -0.00040 -0.00039 0.00009 -0.00028 -0.00016 -0.00015 -0.00017 -0.00010 -0.00027 0.00002 0.00002 -0.00004 0.00011 -0.00002 -0.00014 -0.00021 -0.00003 -0.00001 -0.00007 0.00002 -0.00013 0.00002 0.00057 -0.00097 -0.00001 0.00015 -0.00014 0.00047 -0.00036 -0.00011 -0.00018 0.00006 0.00012 0.00003 -0.00031 0.00029 0.00016 -0.00012 -0.00003 -0.00014 0.00013 0.00001 0.00002 0.00012 -0.00013 0.00016 -0.00006 0.00025 0.00001 -0.00009 -0.00028 -0.00014 -0.00008 0.00073 0.00009 -0.00028 -0.00031 0.00166 0.00203 0.00043 0.00046 0.00045 0.00347 0.00302 0.00009 0.00011 0.00005 0.00007 -0.00058 -0.00017 -0.00053 -0.00013 0.00020 0.00255 0.00015 0.00250 -0.00075 -0.00030 -0.00109 -0.00065 -0.00023 0.00033 0.00016 0.00072 0.00096 0.00051 0.00094 0.00049 0.00045 -0.00010 0.00005 -0.00050 -0.00026 -0.00035 -0.00012 -0.00260 -0.00268 -0.00246 -0.00050 -0.00074 0.00058 -0.00018 -0.00006 -0.00010 0.00011 0.00023 -0.00037 0.00014 0.00003 -0.00002 -0.00008 0.00001 -0.00004 -0.00035 0.00005 0.00008 -0.00008 0.00015 0.00005 0.00002 0.00022 -0.00128 -0.00005 0.00002 0.00003 0.00053 -0.00033 -0.00020 -0.00025 0.00012 0.00013 0.00005 -0.00047 0.00042 0.00014 -0.00039 0.00024 -0.00007 -0.00034 0.00041 -0.00010 0.00030 -0.00019 0.00011 -0.00007 0.00038 -0.00037 0.00010 -0.00015 0.00005 0.00016 0.00048 -0.00027 -0.00012 -0.00027 0.00179 0.00165 0.00011 0.00032 0.00028 0.00510 0.00444 -0.00017 -0.00012 -0.00008 -0.00003 -0.00031 0.00012 -0.00041 0.00002 0.00062 0.00311 0.00071 0.00321 -0.00109 -0.00043 -0.00096 -0.00030 -0.00002 0.00044 -0.00017 0.00029 0.00113 0.00047 0.00108 0.00042 0.00047 0.00001 0.00006 -0.00040 -0.00068 -0.00024 -0.00025 -0.00316 -0.00272 -0.00273 2.65575 2.76976 2.63890 1.87849 2.39502 2.69051 2.68225 2.83535 2.70126 2.66253 2.64358 2.06697 2.66990 2.06740 2.06760 2.88686 2.09017 2.08982 2.07947 2.09064 2.09068 2.07756 2.05988 1.89734 2.08575 2.06110 2.13633 1.97199 2.20735 2.10385 2.09754 2.08346 2.10219 2.09056 2.10117 2.09146 2.10606 2.10163 2.07549 2.08170 2.10767 2.09381 2.10865 2.09910 2.07543 1.93898 1.94075 1.89935 1.87692 1.90303 1.90423 1.93433 1.93392 1.83963 1.91871 1.91787 1.91803 3.13992 -0.00069 1.07184 -1.06322 -3.13727 -0.00367 3.13768 0.00006 -3.14067 3.14092 0.00019 0.00044 3.14152 -3.14039 0.00069 -0.00277 3.13947 3.13808 -0.00287 0.00121 -3.14013 -3.14130 0.00054 3.14049 -0.00146 -0.00005 3.14118 3.14130 -0.00054 -0.00117 3.14018 -0.00044 3.14151 -3.14153 0.00043 -2.08605 2.10729 0.00933 1.05490 -1.03495 -3.13291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000057 0.006674 0.001662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.359142e-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 1 1 2 2 3 4 4 4 5 5 6 6 8 8 9 10 11 11 11 12 12 12 5 12 7 22 10 6 8 10 7 9 7 13 9 14 15 11 16 17 18 19 20 21 1.4056 1.4661 1.3961 0.9941 1.2674 1.4238 1.4193 1.5003 1.4296 1.4089 1.3989 1.0938 1.4129 1.094 1.0941 1.5278 1.106 1.1058 1.1004 1.1062 1.1063 1.0994 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 7 6 6 8 1 1 7 4 4 7 2 2 5 4 4 9 5 5 8 3 3 4 10 10 10 16 16 17 1 1 1 19 19 20 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 22 8 10 10 7 9 9 7 13 13 5 6 6 9 14 14 8 15 15 4 11 11 16 17 18 17 18 18 19 20 21 20 21 21 118.0096 108.7831 119.5076 118.0915 122.4009 112.9563 126.4905 120.5531 120.1942 119.3666 120.4391 119.7773 120.4148 119.8079 120.6603 120.4368 118.9029 119.2769 120.7804 119.9427 120.8227 120.2527 118.9245 111.0889 111.2007 108.8032 107.5609 109.03 109.1129 110.8261 110.7967 105.3755 109.95 109.8926 109.9104 -DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-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 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 12 12 5 5 5 22 22 8 8 10 10 6 6 10 10 6 6 8 8 1 1 9 9 1 1 7 7 4 4 13 13 4 4 14 14 3 3 3 4 4 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 5 5 12 12 12 7 7 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 9 11 11 11 11 11 7 9 19 20 21 5 6 7 13 7 13 9 14 9 14 3 11 3 11 2 6 2 6 8 15 8 15 2 5 2 5 5 15 5 15 16 17 18 16 17 179.8011 -0.1345 61.4055 -60.9359 -179.7681 -0.5022 179.5213 0.0129 -179.9405 179.966 0.0126 0.0431 179.9891 -179.9079 0.0381 -0.1939 179.7004 179.7577 -0.348 0.1318 -179.8916 -179.9284 0.0483 179.9382 -0.1092 0.007 179.9597 179.9186 -0.0579 -0.1285 179.895 -0.0526 179.9944 -179.9994 0.0475 -119.4827 120.7525 0.549 60.6224 -59.1424 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:11,12,8,9,6,10,4,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22OOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s4;s2s5s6;s4;s5s8;s3s4;s10;s1;s6;s8;s9;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779682 0.000000 6.349291 5.046364 0.000000 4.151920 3.655430 2.358742 0.000000 1.362235 2.394277 5.009334 2.789728 0.000000 3.663837 2.381161 2.806766 1.394949 2.415826 0.000000 2.394403 1.362262 4.200297 2.416035 1.394814 1.394769 0.000000 3.655188 4.151945 3.607666 1.394856 2.415944 2.415952 2.789724 0.000000 2.381019 3.663965 4.772931 2.416056 1.394914 2.789736 2.416046 1.394886 0.000000 5.606113 4.848938 1.247215 1.454200 4.243928 2.467835 3.746745 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13215 0.85961 0.92933 0.89170 1.01719 1.36105 1.11204 0.17878 0.47606 0.32852 1.13224 0.85948 0.94778 0.88453 1.03200 1.14508 1.30711 0.20895 0.37079 0.51333 1.13251 0.85918 0.97447 0.86064 1.30024 1.13107 0.94733 0.40422 0.25960 0.35007 1.17429 0.81385 0.75821 0.40411 0.91965 0.93191 0.79771 -0.09303 -0.32696 0.22218 1.17429 0.81395 0.76609 0.28069 0.77933 0.95844 0.85688 -0.01397 0.00469 0.21097 1.17429 0.81397 0.74885 0.56452 0.91008 0.96837 0.77029 0.15147 0.18632 0.21139 1.17434 0.81388 0.77427 0.28275 0.92497 0.83111 0.82711 -0.02730 0.03291 0.20223 1.17432 0.81398 0.74958 0.55815 0.93098 0.94180 0.76846 0.05696 0.11291 0.24649 1.17433 0.81401 0.75122 0.52458 0.93277 0.93416 0.77381 0.05965 0.14643 0.24401 1.17459 0.81381 0.79516 0.31580 0.93067 0.88018 0.67250 0.06807 0.06774 0.17349 1.17417 0.81424 0.72769 0.70936 0.92030 0.90581 0.92599 0.23468 0.18621 0.19813 1.17430 0.81432 0.74808 0.67572 0.90929 0.97487 0.77704 0.16833 0.19862 0.09559 0.50749 0.18946 0.52075 0.22685 0.51598 0.23159 0.51045 0.25503 0.51027 0.25342 0.50858 0.22641 0.51746 0.25086 0.51919 0.26111 0.51600 0.23913 0.48792 0.14255 -3.6837 -3.8555 -1.2592 5.4791 -64.3737 -71.4601 -71.3816 -8.7790 6.2501 1.5909 4.6981 -2.3883 -2.3098 -8.7790 6.2501 1.5909 -70.3575 -11.1553 4.0513 -6.5679 -22.8021 -14.1509 1.7482 4.0828 2.5757 -3.0293 -2223.9206 -621.7981 -131.7773 -102.0557 57.8509 31.2766 -3.7132 -15.6550 -1.3732 -510.1651 -413.6022 -126.2994 22.0347 -3.2393 3.7589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:11,12,8,9,6,10,4,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22OOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s4;s2s5s6;s4;s5s8;s3s4;s10;s1;s6;s8;s9;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.672514 0.000000 6.409407 5.090569 0.000000 4.224182 3.726920 2.409519 0.000000 1.405624 2.444502 5.072258 2.825665 0.000000 3.665652 2.425618 2.825115 1.423808 2.447264 0.000000 2.363727 1.396136 4.223775 2.446960 1.429640 1.398903 0.000000 3.768261 4.222613 3.701175 1.419330 2.434767 2.456099 2.826558 0.000000 2.513182 3.733882 4.870164 2.460895 1.408873 2.841208 2.465068 1.412890 0.000000 5.721426 4.932949 1.267420 1.500282 4.325406 2.507945 3.800637 2.558783 3.850504 0.000000 6.659449 6.301188 2.427315 2.608147 5.261697 3.897639 5.054699 3.002992 4.415759 1.527845 0.000000 1.466085 4.137042 7.500998 5.166056 2.461855 4.903277 3.721262 4.346920 2.936424 6.650137 7.349006 0.000000 4.532275 2.672622 2.483611 2.179697 3.444297 1.093801 2.168806 3.444008 3.934963 2.692246 4.212659 5.860398 0.000000 4.667571 5.316569 4.054670 2.187368 3.420775 3.452162 3.920550 1.094011 2.165015 2.796226 2.635930 5.008221 4.353562 0.000000 2.811143 4.623094 5.836270 3.449936 2.181700 3.935348 3.461199 2.176383 1.094147 4.732523 5.042667 2.648479 5.029087 2.487799 0.000000 6.654915 6.561903 3.154616 2.913736 5.297613 4.247930 5.269032 2.981516 4.325557 2.184883 1.106042 7.217540 4.690087 2.430165 4.820488 0.000000 6.640836 6.551186 3.162564 2.904982 5.283730 4.239928 5.257860 2.967429 4.310527 2.186141 1.105844 7.203395 4.685928 2.415573 4.804439 1.784459 0.000000 7.674595 7.084124 2.521664 3.513924 6.270005 4.658699 5.922056 4.083441 5.495321 2.151543 1.100450 8.421535 4.756782 3.728157 6.142747 1.796678 1.797443 0.000000 2.127535 4.663972 7.589608 5.229927 2.780062 5.144062 4.094987 4.280779 2.924057 6.664749 7.232789 1.106239 6.141197 4.812286 2.444943 7.166927 6.923112 8.313056 0.000000 2.127226 4.661600 7.580295 5.222853 2.776332 5.137703 4.090490 4.274434 2.918974 6.656666 7.226426 1.106313 6.134341 4.805927 2.441864 6.930674 7.145993 8.308366 1.811863 0.000000 2.052504 4.517671 8.408827 6.133278 3.337647 5.708254 4.414768 5.407335 4.005507 7.630242 8.402196 1.099387 6.583559 6.101999 3.743567 8.285122 8.271838 9.464123 1.805562 1.805818 0.000000 2.119597 0.994146 5.999558 4.404263 2.444696 3.238825 1.957379 4.631676 3.848223 5.725672 7.011653 3.514441 3.634061 5.704981 4.561437 7.198133 7.187885 7.863271 4.136291 4.132570 3.711354 0.000000 1.9856540 0.5278046 0.4192259 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= 137 137 137 137 137 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 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= 4278 NPrTT= 22018 LenC2= 3982 LenP2D= 13938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.77D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.644816730527 -573.646502564117 -0.001685833590 -573.799903126139 -0.153400562022 -573.838281922734 -0.038378796595 -573.873512340302 -0.035230417568 -573.875823744402 -0.002311404100 -573.876068117105 -0.000244372703 -573.876104482786 -0.000036365681 -573.876107628572 -0.000003145785 -573.876160136529 -0.000052507958 -573.876160144781 -0.000000008251 -573.876160274751 -0.000000129971 -573.876160326281 -0.000000051529 -573.876160339778 -0.000000013497 -573.876160340460 -0.000000000682 -573.876160340484 -0.000000000024 -573.876160340491 -0.000000000007 -573.876160340 17 5.720447222367e+02 -2.697391748018e+03 8.734672508897e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44927711e+00 -1.51687216e+00 -4.95404578e-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 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.029419440 0.009019809 0.030734923 -0.000887546 0.025523701 -0.003582228 0.010650137 0.030235983 -0.002560048 -0.001662897 -0.004382669 0.000046722 0.020427901 -0.021852618 -0.004281936 -0.004188771 0.014228080 0.000189272 0.015834503 0.002248142 -0.000486250 -0.007649318 -0.018279538 0.002214351 0.003934787 -0.007968708 -0.000163565 0.022706859 -0.011807153 -0.001184904 0.000032024 0.005155034 -0.000097115 -0.012089639 -0.003910373 -0.015883014 0.003934126 0.002996304 -0.000340720 0.005879605 -0.002318073 -0.000118331 -0.005464837 -0.003528274 0.001145670 -0.002441615 -0.008702889 -0.002834670 -0.001965047 -0.008224664 0.003989318 0.002976669 0.003424961 -0.000418601 0.001980429 -0.005628889 -0.006392445 0.001093839 0.005383559 -0.008906265 -0.004212647 -0.000400488 0.003540283 -0.019469124 -0.001211237 0.005389552 0.030734923 0.010665218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.896413427619 -573.896447750805 -0.000034323186 -573.896440463070 0.000007287736 -573.896450762380 -0.000010299310 -573.896450954428 -0.000000192048 -573.896450985094 -0.000000030666 -573.896450989508 -0.000000004415 -573.896450990018 -0.000000000510 -573.896450990063 -0.000000000045 -573.896450990060 0.000000000003 -573.896450990062 -0.000000000003 -573.896450990 11 5.711798872365e+02 -2.670627320086e+03 8.607233628843e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 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 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 -18.822820 -18.792271 -18.745028 -9.984317 -9.983399 -9.975022 -9.973575 -9.925045 -9.920312 -9.919666 -9.909399 -9.895972 -1.000923 -0.967941 -0.939370 -0.789281 -0.712003 -0.690663 -0.676771 -0.646073 -0.572890 -0.563373 -0.526373 -0.493162 -0.467470 -0.440703 -0.436294 -0.422296 -0.409907 -0.395259 -0.393949 -0.371762 -0.369849 -0.362007 -0.342090 -0.330237 -0.318140 -0.311698 -0.307185 -0.303412 -0.284649 -0.224514 -0.197412 -0.195304 -0.086937 -0.040877 0.003591 0.006716 0.070252 0.076275 0.083453 0.103088 0.108690 0.127544 0.137845 0.141342 0.148431 0.149564 0.156553 0.175317 0.177892 0.185976 0.211563 0.218319 0.223471 0.242242 0.252359 0.255976 0.268504 0.277991 0.278483 0.298185 0.311847 0.319245 0.329886 0.333784 0.343145 0.365515 0.380364 0.389022 0.400027 0.401315 0.405156 0.416522 0.425046 0.439796 0.449212 0.459850 0.497345 0.499180 0.519582 0.557071 0.595380 0.600681 0.629725 0.652687 0.679927 0.685653 0.705070 0.716721 0.761756 0.762916 0.798305 0.822156 0.853246 0.863601 0.903228 0.917985 0.923075 0.973179 0.991172 1.018479 1.024043 1.024976 1.056401 1.061678 1.096683 1.107229 1.118912 1.125495 1.158747 1.239340 1.304552 1.340708 1.427688 1.661148 1.724559 1.763461 22.256906 22.489241 22.493227 22.553647 22.591434 22.613608 22.655757 22.715993 22.771664 41.517243 41.531437 41.547799 29.116861 29.116830 29.117302 15.956960 15.955735 15.955284 15.958445 15.954477 15.954236 15.954435 15.953473 15.954740 2.481514 2.652488 2.618717 1.595678 1.729136 1.694404 1.550507 1.625237 1.704883 1.552605 1.615258 1.668330 1.575729 1.585131 1.189949 1.441582 1.284038 1.450663 1.023383 1.203559 1.431532 1.754775 1.501366 1.929504 1.438800 2.156450 1.838810 1.960585 1.646665 1.539314 1.848760 2.351818 1.857651 1.550970 1.921699 1.928914 1.458889 1.455850 1.472627 1.254289 1.923830 1.195896 1.335261 1.578107 1.498843 1.170926 1.520027 1.117654 1.628200 1.852570 1.115573 1.442990 1.721519 1.796341 1.155949 1.790600 1.857518 1.479979 1.324371 1.642874 1.819497 1.358037 1.415640 1.387720 1.482506 2.257600 2.057217 2.330179 1.596510 1.684409 1.428736 2.383933 2.482823 1.912590 2.291324 1.509108 2.416338 1.505163 2.715130 2.286155 2.837589 2.509897 2.259246 2.478731 2.627200 2.233173 2.506522 2.577331 2.468455 2.656650 2.753933 2.755130 2.774422 2.741948 3.025015 2.799610 2.774528 2.783852 2.918670 2.861022 2.504979 2.806364 2.746460 2.525192 2.877117 2.768705 2.937619 2.824603 2.893506 2.720497 2.698347 2.738016 2.909032 5.141264 5.104735 5.363975 57.410438 57.402525 57.401865 57.407112 57.407358 57.392553 57.384799 57.399273 57.382534 105.845319 105.841871 105.844834 5.711798872365D+02 PT1385S 2017-06-20T16:48:32.000+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 O O O C C C C C C C C C H H H H H H H H H H -0.286442 -0.401297 -0.219320 0.398079 0.168653 -0.499545 0.163731 -0.353624 -0.354979 0.107994 -0.796574 -0.536167 0.303050 0.252406 0.252433 0.234516 0.236313 0.265005 0.231684 0.219695 0.244861 0.369529 0.00000 -9.97502 -9.97358 -9.92504 -9.92031 -9.91967 -9.90940 -9.89597 -1.00092 -0.96794 -0.93937 -0.78928 -0.71200 -0.69066 -0.67677 -0.64607 -0.57289 -0.56337 -0.52637 -0.49316 -0.46747 -0.44070 -0.43629 -0.42230 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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 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 -18.82282 -18.79227 -18.74503 -9.98432 -9.98340 -9.97502 -9.97358 -9.92504 -9.92031 -9.91967 -9.90940 -9.89597 -1.00092 -0.96794 -0.93937 -0.78928 -0.71200 -0.69066 -0.67677 -0.64607 -0.57289 -0.56337 -0.52637 -0.49316 -0.46747 -0.44070 -0.43629 -0.42230 -0.40991 -0.39526 -0.39395 -0.37176 -0.36985 -0.36201 -0.34209 -0.33024 -0.31814 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13228 0.85945 0.93767 0.90315 0.99895 1.13586 1.30431 0.21434 0.34965 0.47940 1.13230 0.85944 0.94876 0.90017 1.03446 1.12076 1.30096 0.23339 0.37742 0.51869 1.13255 0.85915 0.97661 0.86760 1.28476 1.12098 0.95636 0.40119 0.27656 0.35301 1.17436 0.81394 0.75234 0.45997 0.89813 0.90837 0.79964 -0.08930 -0.27422 0.21321 1.17441 0.81399 0.77074 0.31365 0.74789 0.95332 0.84360 -0.02605 -0.01554 0.20874 1.17433 0.81402 0.74940 0.56904 0.90779 0.94910 0.77198 0.13346 0.17618 0.21922 1.17439 0.81395 0.76920 0.33013 0.92413 0.79754 0.82989 -0.02636 0.02812 0.19873 1.17436 0.81399 0.74726 0.58994 0.91348 0.92937 0.77177 0.06128 0.12453 0.24320 1.17431 0.81411 0.74540 0.52294 0.92160 0.91067 0.80913 0.04599 0.10669 0.27464 1.17466 0.81385 0.79334 0.34446 0.91182 0.86796 0.66954 0.06943 0.06067 0.17495 1.17420 0.81427 0.72607 0.71816 0.92320 0.89438 0.91876 0.23887 0.17949 0.20166 1.17436 0.81431 0.74944 0.68821 0.87853 0.79351 0.95959 0.17320 0.11215 0.17996 0.50406 0.19533 0.51691 0.24238 0.51460 0.24416 0.50518 0.25922 0.50537 0.25929 0.50593 0.23334 0.51108 0.25854 0.51105 0.25865 0.51235 0.23972 0.47263 0.14688 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 O C C C C C C C C C H H H H H H H H H H -0.315065 -0.426363 -0.228770 0.343547 0.215258 -0.464532 0.160288 -0.369190 -0.325475 0.119307 -0.789069 -0.523258 0.300616 0.240706 0.241242 0.235601 0.235337 0.260729 0.230377 0.230296 0.247936 0.380483 0.00000 -1.85071736e+00 -2.07634112e+00 -5.59965728e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7041 -5.2775 -1.4233 7.2115 -62.3334 -70.9948 -72.1771 -4.2053 0.3252 0.3314 6.1684 -2.4930 -3.6753 -4.2053 0.3252 0.3314 -96.0744 -32.5104 12.4012 -13.8511 -47.2134 -12.2380 -2.0693 -5.6496 -0.9561 -5.5521 -2284.9270 -715.0988 -124.1158 -61.2930 -78.5101 24.7429 -61.0400 -82.1365 -59.3618 -505.1034 -428.8780 -137.3447 -18.4179 -24.3757 8.8933 0 -573.896451 2.725E-9 1.031E-4 4.5860182,-1.8535102,-2.732508,-3.1265587,0.2417687,0.2464118 C01 [X(C9H10O3)] -1.8507174 -2.0763411 -0.5599657 @ 0.000104305 -0.000236919 -0.000019329 -0.000099311 0.000253605 -0.000120556 -0.000067815 -0.000078405 -0.000097883 -0.000054033 0.000012503 -0.000110822 -0.000117317 0.000246301 0.000016478 0.000036375 0.000065788 0.000027152 -0.000043358 -0.000385280 -0.000031128 0.000028708 0.000076536 0.000003131 -0.000112219 -0.000089679 -0.000000770 0.000120784 -0.000035750 0.000328217 -0.000039938 0.000148480 -0.000119908 0.000115623 0.000157788 -0.000020327 0.000003823 -0.000018381 0.000018455 0.000011782 0.000012760 0.000003524 -0.000006749 0.000041073 -0.000015638 0.000006876 -0.000037844 0.000007239 0.000002908 0.000002732 0.000011492 -0.000020549 -0.000044052 -0.000002141 0.000002828 0.000007158 0.000035750 -0.000013216 0.000020234 0.000011283 -0.000006811 -0.000021766 -0.000020551 0.000147305 -0.000096882 0.000096331 156.09449999999998 AuxInfo=1/0/N:11,12,8,9,6,10,4,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22OOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s4;s2s5s6;s4;s5s8;s3s4;s10;s1;s6;s8;s9;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000095693 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:11,12,8,9,6,10,4,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22OOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s4;s2s5s6;s4;s5s8;s3s4;s10;s1;s6;s8;s9;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10390.inp" -scrdir="/scratch/" chk=000095693-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 000095693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 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 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 (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| 0.000374 0.000100 0.019082 0.005045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.901636e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 664.8276165423 140 328 140 44 44 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 0 156.09449999999998 AuxInfo=1/0/N:11,12,8,9,6,10,4,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22OOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s4;s2s5s6;s4;s5s8;s3s4;s10;s1;s6;s8;s9;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.672514 0.000000 6.409408 5.090569 0.000000 4.224183 3.726920 2.409519 0.000000 1.405624 2.444502 5.072258 2.825666 0.000000 3.665652 2.425617 2.825116 1.423809 2.447264 0.000000 2.363727 1.396136 4.223776 2.446960 1.429640 1.398903 0.000000 3.768260 4.222613 3.701175 1.419330 2.434766 2.456099 2.826557 0.000000 2.513182 3.733882 4.870165 2.460895 1.408873 2.841208 2.465068 1.412889 0.000000 5.721427 4.932949 1.267420 1.500281 4.325406 2.507945 3.800637 2.558783 3.850505 0.000000 6.659449 6.301188 2.427315 2.608147 5.261697 3.897639 5.054699 3.002992 4.415759 1.527845 0.000000 1.466085 4.137042 7.500998 5.166056 2.461855 4.903277 3.721262 4.346920 2.936423 6.650137 7.349006 0.000000 4.532275 2.672622 2.483611 2.179697 3.444297 1.093801 2.168806 3.444008 3.934962 2.692246 4.212659 5.860398 0.000000 4.667570 5.316569 4.054670 2.187368 3.420775 3.452161 3.920550 1.094012 2.165015 2.796226 2.635930 5.008221 4.353562 0.000000 2.811143 4.623094 5.836270 3.449936 2.181700 3.935347 3.461199 2.176383 1.094146 4.732523 5.042667 2.648479 5.029087 2.487799 0.000000 6.654915 6.561903 3.154615 2.913735 5.297613 4.247930 5.269032 2.981517 4.325557 2.184883 1.106041 7.217540 4.690086 2.430165 4.820488 0.000000 6.640837 6.551186 3.162564 2.904981 5.283730 4.239929 5.257860 2.967430 4.310527 2.186141 1.105845 7.203395 4.685928 2.415573 4.804439 1.784458 0.000000 7.674595 7.084124 2.521664 3.513924 6.270005 4.658699 5.922056 4.083442 5.495322 2.151543 1.100450 8.421535 4.756782 3.728158 6.142748 1.796677 1.797443 0.000000 2.127535 4.663972 7.589608 5.229927 2.780062 5.144062 4.094987 4.280778 2.924056 6.664749 7.232789 1.106239 6.141196 4.812286 2.444943 7.166927 6.923112 8.313056 0.000000 2.127226 4.661600 7.580295 5.222854 2.776332 5.137703 4.090489 4.274434 2.918974 6.656666 7.226426 1.106314 6.134341 4.805927 2.441865 6.930675 7.145993 8.308366 1.811863 0.000000 2.052503 4.517671 8.408827 6.133278 3.337647 5.708254 4.414767 5.407335 4.005507 7.630243 8.402196 1.099387 6.583558 6.101999 3.743567 8.285123 8.271838 9.464123 1.805562 1.805818 0.000000 2.119597 0.994147 5.999559 4.404264 2.444696 3.238825 1.957380 4.631676 3.848223 5.725673 7.011654 3.514441 3.634061 5.704981 4.561437 7.198134 7.187886 7.863271 4.136291 4.132570 3.711354 0.000000 C9H10O3 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 0 156.09449999999998 AuxInfo=1/0/N:11,12,8,9,6,10,4,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22OOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s4;s2s5s6;s4;s5s8;s3s4;s10;s1;s6;s8;s9;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.9856539 0.5278046 0.4192259 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= 4278 NPrTT= 22018 LenC2= 3982 LenP2D= 13938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.77D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.669360315605 -573.638037342775 0.031322972831 -573.827738788588 -0.189701445814 -573.831361051564 -0.003622262975 -573.874926691679 -0.043565640115 -573.895722488680 -0.020795797001 -573.896347651563 -0.000625162882 -573.896449867061 -0.000102215498 -573.896461531722 -0.000011664662 -573.896459999093 0.000001532630 -573.896459669690 0.000000329403 -573.896460216120 -0.000000546430 -573.896460245496 -0.000000029376 -573.896460268410 -0.000000022913 -573.896460270498 -0.000000002089 -573.896460270573 -0.000000000075 -573.896460270581 -0.000000000008 -573.896460270583 -0.000000000002 -573.896460271 18 5.711798042382e+02 -2.670627228592e+03 8.607233475408e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. 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= 9870 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= 6.12D-15 1.45D-09 XBig12= 4.47D+02 1.33D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 1.57D+02 2.28D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 6.30D-01 8.75D-02. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 4.53D-04 3.21D-03. 46 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 3.90D-08 2.35D-05. 7 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 2.74D-12 1.99D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 7.38D-16 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 319 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.229 -3.454 113.736 -0.032 0.019 53.464 323.779 -21.229 249.735 -0.215 0.067 80.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT666.800S 2017-06-20T16:51:25.000+02:00 -18.82282 -18.79227 -18.74504 -9.98432 -9.98340 -9.97502 -9.97357 -9.92504 -9.92031 -9.91967 -9.90940 -9.89597 -1.00092 -0.96794 -0.93937 -0.78928 -0.71200 -0.69066 -0.67677 -0.64607 -0.57289 -0.56337 -0.52637 -0.49316 -0.46747 -0.44070 -0.43629 -0.42230 -0.40991 -0.39526 -0.39395 -0.37177 -0.36985 -0.36201 -0.34209 -0.33024 -0.31814 -0.31170 -0.30718 -0.30341 -0.28465 -0.22451 -0.19741 -0.19531 -0.08693 -0.04087 0.00359 0.00672 0.07025 0.07627 0.08346 0.10309 0.10869 0.12755 0.13784 0.14134 0.14843 0.14958 0.15655 0.17532 0.17789 0.18598 0.21159 0.21831 0.22345 0.24225 0.25237 0.25598 0.26851 0.27800 0.27849 0.29818 0.31182 0.31927 0.32988 0.33378 0.34311 0.36550 0.38034 0.38903 0.40004 0.40129 0.40516 0.41652 0.42505 0.43975 0.44922 0.45980 0.49735 0.49919 0.51958 0.55707 0.59537 0.60068 0.62970 0.65267 0.67994 0.68565 0.70506 0.71675 0.76176 0.76294 0.79826 0.82215 0.85323 0.86361 0.90322 0.91797 0.92307 0.97318 0.99116 1.01848 1.02405 1.02491 1.05640 1.06168 1.09666 1.10725 1.11890 1.12551 1.15875 1.23935 1.30456 1.34071 1.42768 1.66114 1.72454 1.76347 22.25691 22.48924 22.49323 22.55365 22.59143 22.61360 22.65575 22.71600 22.77166 41.51725 41.53144 41.54779 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 O C C C C C C C C C H H H H H H H H H H -0.315037 -0.426353 -0.228758 0.343431 0.215201 -0.464546 0.160397 -0.369126 -0.325340 0.119251 -0.789100 -0.523238 0.300627 0.240667 0.241171 0.235611 0.235345 0.260727 0.230369 0.230292 0.247921 0.380488 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.315037 -0.045865 -0.228758 0.343431 0.215201 -0.163919 0.160397 -0.128460 -0.084169 0.119251 -0.057416 0.185344 0.00000 1.84938225e+00 -2.15168259e+00 4.14096021e-03 1.70229181e+02 -3.45356919e+00 1.13735576e+02 -3.17980747e-02 1.92062514e-02 5.34635204e+01 -0.0008 -0.0007 -0.0005 4.0604 4.8336 15.4367 62.3024 75.9887 126.4681 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 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 62.2669 75.9543 126.4622 141.6883 157.6009 198.1348 213.2089 228.5461 302.3269 325.5358 330.6829 439.5695 445.2728 491.7791 520.8992 529.1999 532.5926 586.1484 644.1561 659.5449 729.2962 736.0373 793.2327 880.6609 917.6780 923.9542 966.1949 990.5793 1025.4736 1061.0119 1117.2451 1130.2237 1150.7178 1178.1880 1198.7657 1255.1453 1267.5273 1293.7122 1369.6982 1399.8802 1438.0186 1448.7439 1463.0160 1464.5723 1467.3905 1475.2626 1496.2719 1573.0726 1598.9255 1626.1112 2973.0451 2985.6532 3065.9217 3070.7473 3124.6734 3133.7095 3147.8590 3168.2313 3173.4574 3517.3239 4.9114 3.4001 4.6843 1.0362 4.0369 2.2946 4.3364 1.4987 5.6591 4.7842 3.6785 5.2629 3.2408 1.1157 4.7902 3.3618 5.2542 4.5034 3.0842 5.0661 3.8010 5.6084 1.3877 5.2397 1.3846 1.3712 1.9601 7.5320 1.8241 1.9296 1.2544 2.1356 1.3473 1.7308 1.7067 2.4297 2.3750 1.9169 1.2587 6.7255 1.2257 1.0954 2.5469 1.0556 1.0494 1.1850 2.9007 7.4511 7.8644 6.7497 1.0322 1.0374 1.1047 1.0971 1.0991 1.1006 1.0872 1.0954 1.0928 1.0646 0.0112 0.0116 0.0441 0.0123 0.0591 0.0531 0.1161 0.0461 0.3048 0.2987 0.2370 0.5991 0.3786 0.1590 0.7658 0.5547 0.8781 0.9116 0.7540 1.2984 1.1911 1.7902 0.5144 2.3943 0.6870 0.6897 1.0781 4.3545 1.1302 1.2799 0.9226 1.6073 1.0511 1.4156 1.4450 2.2552 2.2482 1.8902 1.3913 7.7652 1.4934 1.3546 3.2119 1.3340 1.3313 1.5196 3.8263 10.8634 11.8460 10.5156 5.3754 5.4485 6.1181 6.0954 6.3228 6.3680 6.3472 6.4782 6.4841 7.7599 1.0155 3.5294 4.1016 0.4806 0.3301 0.1628 4.6005 0.1969 3.7024 0.2280 9.2141 1.4960 7.0227 146.6146 5.4972 3.4703 33.1817 11.1792 4.4139 0.2926 3.3804 28.2225 50.4338 40.1295 14.3334 11.7968 17.1967 49.0364 1.2795 17.2884 0.1356 106.1410 10.1671 89.4934 41.1769 42.5601 407.4377 116.5642 49.3116 65.7576 27.9283 29.6850 76.6954 20.4225 16.4091 23.1128 98.4816 145.2659 91.0333 19.1047 60.5978 4.2904 39.4981 14.3249 18.2778 19.4404 6.4565 9.2179 6.9528 75.0528 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 -0.17 0.00 0.00 0.37 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.26 0.00 0.00 0.22 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.19 -0.37 0.04 0.19 -0.37 0.00 0.00 -0.24 0.09 -0.11 0.28 -0.09 0.12 0.27 0.00 0.00 0.27 0.00 0.00 -0.15 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 0.10 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.20 0.00 0.00 0.21 0.00 0.00 -0.03 0.00 0.00 -0.23 0.00 0.00 -0.24 0.00 0.00 -0.04 0.00 0.00 0.26 0.00 0.00 0.28 -0.12 -0.06 -0.24 0.12 0.07 -0.24 0.00 0.00 -0.34 -0.17 0.07 -0.25 0.17 -0.08 -0.25 0.00 0.00 -0.40 0.00 0.00 -0.08 0.00 0.00 0.37 0.00 0.00 -0.08 0.00 0.00 0.13 0.00 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 -0.18 0.00 0.00 -0.06 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.15 0.00 0.00 -0.24 0.00 0.00 -0.15 0.00 0.00 0.07 0.06 0.04 0.11 -0.06 -0.04 0.11 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