Gaussian 09 GINC-KIMIK2026 CBGUSER 000250279 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:11,5,13,12,10,9,4,8,3,7,6,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.1/rA:26O1NCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s2s3;s3;s1s2;s6;s7;s7;s8;s8;s9;s10s12;s3;s4;s4;s5;s5;s5;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15769.inp" -scrdir="/scratch/" chk=000250279.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250279 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R24 R25 R26 R27 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 6 3 4 6 4 5 14 15 16 17 18 19 7 8 9 10 11 12 20 13 21 22 23 24 13 25 26 1.2148 1.4931 1.4847 1.4334 1.5279 1.5037 1.1023 1.0945 1.0929 1.0977 1.1004 1.0985 1.4916 1.4105 1.4041 1.4061 1.491 1.3948 1.0934 1.3947 1.0885 1.0987 1.097 1.1076 1.3997 1.0876 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 A41 A42 A43 A44 A45 3 4 2 2 4 4 5 2 2 3 3 15 3 3 3 17 17 18 1 1 2 6 6 8 7 7 10 7 7 12 8 8 13 8 8 8 22 22 23 9 9 13 10 10 12 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 6 6 5 14 5 14 14 15 16 15 16 16 17 18 19 18 19 19 2 7 7 8 9 9 10 11 11 12 20 20 13 21 21 22 23 24 23 24 24 13 25 25 12 26 26 126.1562 124.0175 116.7873 118.165 121.1067 118.175 113.3019 115.4357 120.1886 120.7655 120.7115 111.2632 110.8841 112.1964 111.2246 107.4729 108.0835 106.7629 120.1366 125.3473 114.2664 120.4622 119.4808 120.0418 118.9366 121.3577 119.7027 120.4314 119.5733 119.9946 120.6099 119.6172 119.7713 111.558 112.988 111.2861 107.3196 106.5972 106.7359 119.6787 120.1458 120.1751 120.2944 119.8508 119.8546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D47 D48 D49 D50 D51 D52 D53 D54 D55 6 6 6 6 3 3 4 4 5 5 14 14 2 2 2 4 4 4 14 14 14 1 1 2 2 6 6 9 9 6 6 8 8 7 7 11 11 7 7 7 10 10 10 7 7 20 20 8 8 21 21 9 9 25 25 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 3 3 4 4 6 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 14 15 16 1 7 1 7 15 16 15 16 17 18 19 17 18 19 17 18 19 8 9 8 9 10 11 10 11 12 20 12 20 13 21 13 21 22 23 24 22 23 24 13 25 13 25 12 26 12 26 10 26 10 26 -135.0208 5.5992 131.4222 -6.4173 -115.1603 70.2779 -37.5382 147.9 -1.2838 146.3372 -149.2044 -1.5834 -150.3429 -30.1597 89.3535 -82.1782 38.005 157.5182 67.1751 -172.6417 -53.1285 41.8993 -136.683 -143.8678 37.5499 -179.6025 1.024 -1.0281 179.5983 179.1742 -0.5121 0.5858 -179.1004 0.8447 -179.6217 -179.7711 -0.2375 74.5385 -164.4433 -44.3782 -104.8303 16.1879 136.253 0.059 -179.696 179.744 -0.0111 -0.2104 179.6059 -179.7433 0.073 -0.2485 179.9352 179.5065 -0.3098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5179 LenP2D= 17847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.72D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00433 0.00825 0.01233 0.01548 0.01758 0.01892 0.01952 0.02047 0.02089 0.02107 0.02117 0.02126 0.02137 0.02606 0.03355 0.04140 0.04436 0.04630 0.05797 0.05845 0.06825 0.07188 0.10655 0.11672 0.14064 0.15447 0.15846 0.15945 0.15990 0.15997 0.16000 0.16003 0.16004 0.16073 0.16087 0.16393 0.17809 0.21955 0.22197 0.23429 0.24452 0.24811 0.26084 0.26921 0.29458 0.31607 0.32075 0.32250 0.33083 0.33416 0.33559 0.33690 0.33832 0.33936 0.33993 0.34026 0.34309 0.34456 0.34501 0.34832 0.34973 0.35098 0.37030 0.39919 0.41441 0.43552 0.45727 0.45961 0.47814 0.54318 0.85234 RFO step: Lambda=-1.83235057D-07. 1 2 3 0.00157125 0.00000285 0.00000000 0.00000277 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.39822 2.83403 2.79471 2.67455 2.90454 2.86573 2.07869 2.07046 2.07294 2.08913 2.08596 2.08895 2.83920 2.70887 2.68842 2.68195 2.86837 2.66109 2.06798 2.66810 2.07207 2.08628 2.08640 2.08550 2.67102 2.06992 2.07102 2.24363 2.16005 2.06786 2.00612 2.13508 2.01152 2.01446 2.02154 2.03790 2.07605 2.07493 2.01160 1.92595 1.93186 1.93610 1.89334 1.88472 1.89049 2.10713 2.16863 2.00569 2.11461 2.07611 2.09237 2.05524 2.15231 2.07563 2.11609 2.06780 2.09878 2.13016 2.06842 2.08460 1.95617 1.92629 1.93538 1.90098 1.83940 1.90305 2.08149 2.09867 2.10298 2.09089 2.09246 2.09981 -2.35945 0.12361 2.27797 -0.17948 -1.95015 1.25204 -0.56682 2.63536 -0.02019 2.58987 -2.62669 -0.01663 -2.74434 -0.64829 1.45083 -1.54684 0.54921 2.64833 1.05884 -3.12830 -1.02918 0.40915 -2.71683 -2.79545 0.36174 3.14034 -0.00053 -0.01701 3.12531 3.13287 0.02574 0.00668 -3.10045 0.01547 -3.13136 -3.12682 0.00954 0.87134 2.99346 -1.17898 -2.26953 -0.14740 1.96334 0.00595 -3.12582 3.11248 -0.01930 -0.00316 3.13185 -3.13947 -0.00446 -0.00776 3.14045 3.12399 -0.01099 -0.00006 0.00001 0.00006 0.00005 0.00004 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00009 -0.00009 0.00004 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00002 0.00006 -0.00001 -0.00002 -0.00004 0.00005 -0.00009 0.00004 -0.00005 0.00006 0.00000 0.00002 -0.00006 0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00004 -0.00001 -0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00001 0.00005 -0.00014 0.00006 -0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00011 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 -0.00007 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00008 0.00006 -0.00013 -0.00009 0.00014 -0.00005 0.00005 0.00004 -0.00006 -0.00005 -0.00007 0.00010 -0.00007 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00010 0.00016 -0.00007 0.00007 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 0.00013 -0.00002 -0.00013 0.00019 -0.00020 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00035 0.00013 0.00019 0.00004 0.00031 0.00000 0.00034 0.00003 0.00029 0.00029 -0.00002 -0.00002 -0.00047 -0.00049 -0.00045 -0.00047 -0.00049 -0.00045 -0.00020 -0.00022 -0.00018 -0.00130 -0.00150 -0.00097 -0.00117 -0.00026 -0.00040 -0.00006 -0.00020 0.00017 0.00010 -0.00002 -0.00010 0.00012 0.00007 0.00026 0.00021 -0.00471 -0.00440 -0.00446 -0.00486 -0.00455 -0.00460 0.00005 -0.00008 0.00012 -0.00001 -0.00010 -0.00003 -0.00005 0.00001 0.00001 -0.00005 0.00014 0.00008 -0.00009 0.00012 0.00020 0.00020 0.00004 -0.00013 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00005 -0.00015 -0.00012 0.00010 0.00005 0.00000 -0.00002 0.00002 0.00001 -0.00004 -0.00001 -0.00004 0.00010 0.00004 -0.00001 0.00001 -0.00036 -0.00007 -0.00008 -0.00018 0.00006 -0.00003 0.00010 0.00013 -0.00009 -0.00045 0.00025 0.00010 0.00004 0.00005 0.00037 -0.00016 -0.00009 -0.00023 0.00016 -0.00026 0.00009 0.00002 0.00004 -0.00006 0.00007 -0.00003 -0.00004 0.00005 0.00012 -0.00017 -0.00003 0.00003 0.00000 0.00018 0.00006 0.00021 -0.00001 -0.00015 -0.00032 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00009 -0.00010 0.00105 0.00080 0.00011 0.00027 -0.00020 -0.00004 0.00048 0.00033 0.00019 0.00004 0.00187 0.00172 0.00171 0.00191 0.00176 0.00175 0.00217 0.00202 0.00201 0.00001 0.00003 -0.00013 -0.00011 0.00015 0.00015 0.00014 0.00014 -0.00008 -0.00004 -0.00007 -0.00003 -0.00017 -0.00011 -0.00017 -0.00011 -0.00014 0.00002 -0.00020 -0.00014 0.00002 -0.00020 0.00003 -0.00008 -0.00001 -0.00012 0.00014 0.00008 0.00008 0.00002 -0.00006 -0.00001 0.00005 0.00010 -0.00002 0.00011 0.00025 0.00006 0.00010 -0.00017 -0.00001 -0.00003 -0.00004 -0.00004 0.00001 0.00005 -0.00025 -0.00013 0.00010 0.00004 0.00000 -0.00005 0.00002 -0.00001 -0.00005 -0.00008 -0.00006 0.00010 0.00001 -0.00002 0.00000 -0.00045 0.00000 -0.00022 -0.00026 0.00020 -0.00008 0.00016 0.00017 -0.00015 -0.00049 0.00018 0.00021 -0.00003 0.00006 0.00039 -0.00015 -0.00007 -0.00022 0.00012 -0.00036 0.00025 -0.00005 0.00011 -0.00006 0.00005 -0.00001 -0.00004 0.00005 0.00010 -0.00015 -0.00002 0.00004 -0.00002 0.00031 0.00004 0.00008 0.00018 -0.00035 -0.00029 -0.00004 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00044 0.00002 0.00124 0.00084 0.00043 0.00027 0.00015 -0.00002 0.00077 0.00062 0.00017 0.00002 0.00140 0.00123 0.00126 0.00143 0.00127 0.00129 0.00197 0.00180 0.00183 -0.00129 -0.00147 -0.00110 -0.00128 -0.00011 -0.00025 0.00008 -0.00007 0.00009 0.00006 -0.00009 -0.00013 -0.00005 -0.00004 0.00008 0.00010 -0.00485 -0.00438 -0.00466 -0.00500 -0.00453 -0.00480 0.00008 -0.00016 0.00011 -0.00012 0.00004 0.00005 0.00003 0.00003 -0.00005 -0.00006 0.00019 0.00018 2.39820 2.83414 2.79496 2.67462 2.90464 2.86556 2.07868 2.07043 2.07290 2.08909 2.08597 2.08900 2.83895 2.70873 2.68851 2.68199 2.86837 2.66104 2.06799 2.66809 2.07201 2.08620 2.08634 2.08560 2.67103 2.06990 2.07102 2.24319 2.16005 2.06764 2.00586 2.13528 2.01144 2.01462 2.02171 2.03775 2.07556 2.07511 2.01181 1.92592 1.93192 1.93649 1.89319 1.88465 1.89027 2.10725 2.16828 2.00593 2.11456 2.07622 2.09231 2.05529 2.15230 2.07559 2.11614 2.06790 2.09863 2.13013 2.06846 2.08458 1.95648 1.92633 1.93546 1.90116 1.83905 1.90276 2.08146 2.09870 2.10298 2.09090 2.09247 2.09980 -2.35901 0.12364 2.27921 -0.17864 -1.94972 1.25231 -0.56668 2.63535 -0.01942 2.59049 -2.62652 -0.01662 -2.74294 -0.64706 1.45209 -1.54540 0.55048 2.64963 1.06081 -3.12650 -1.02735 0.40787 -2.71830 -2.79655 0.36046 3.14023 -0.00079 -0.01693 3.12524 3.13296 0.02579 0.00659 -3.10058 0.01541 -3.13140 -3.12673 0.00964 0.86649 2.98908 -1.18364 -2.27452 -0.15193 1.95854 0.00603 -3.12598 3.11260 -0.01942 -0.00312 3.13189 -3.13944 -0.00443 -0.00781 3.14039 3.12418 -0.01081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000026 0.009189 0.001571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.444845e-07 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 R24 R25 R26 R27 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 6 3 4 6 4 5 14 15 16 17 18 19 7 8 9 10 11 12 20 13 21 22 23 24 13 25 26 1.2691 1.4997 1.4789 1.4153 1.537 1.5165 1.1 1.0956 1.097 1.1055 1.1038 1.1054 1.5024 1.4335 1.4226 1.4192 1.5179 1.4082 1.0943 1.4119 1.0965 1.104 1.1041 1.1036 1.4134 1.0954 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 3 4 2 2 4 4 5 2 2 3 3 15 3 3 3 17 17 18 1 1 2 6 6 8 7 7 10 7 7 12 8 8 13 8 8 8 22 22 23 9 9 13 10 10 12 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 6 6 5 14 5 14 14 15 16 15 16 16 17 18 19 18 19 19 2 7 7 8 9 9 10 11 11 12 20 20 13 21 21 22 23 24 23 24 24 13 25 25 12 26 26 128.5506 123.7618 118.4796 114.9423 122.3313 115.2517 115.4203 115.8257 116.7633 118.9488 118.8847 115.2563 110.3488 110.6872 110.9305 108.4804 107.9865 108.3169 120.7299 124.2535 114.9174 121.1582 118.9521 119.8837 117.7565 123.3185 118.925 121.243 118.4764 120.251 122.0489 118.5116 119.4388 112.0802 110.3684 110.889 108.918 105.3898 109.0366 119.2608 120.2447 120.4922 119.7991 119.8893 120.3105 -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 = 0.0|-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 = 0.0001|-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 = 0.0|-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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 6 6 6 6 3 3 4 4 5 5 14 14 2 2 2 4 4 4 14 14 14 1 1 2 2 6 6 9 9 6 6 8 8 7 7 11 11 7 7 7 10 10 10 7 7 20 20 8 8 21 21 9 9 25 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 3 3 4 4 6 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 14 15 16 1 7 1 7 15 16 15 16 17 18 19 17 18 19 17 18 19 8 9 8 9 10 11 10 11 12 20 12 20 13 21 13 21 22 23 24 22 23 24 13 25 13 25 12 26 12 26 10 26 10 -135.1863 7.0824 130.5181 -10.2835 -111.7351 71.7366 -32.4765 150.9952 -1.1565 148.3885 -150.4981 -0.9531 -157.2388 -37.1443 83.1267 -88.6272 31.4673 151.7383 60.6669 -179.2386 -58.9675 23.4429 -155.663 -160.1677 20.7265 179.928 -0.0306 -0.9744 179.067 179.5003 1.4746 0.3828 -177.6428 0.8862 -179.414 -179.1533 0.5465 49.9239 171.5125 -67.5505 -130.0342 -8.4456 112.4914 0.3411 -179.0965 178.332 -1.1056 -0.1813 179.4416 -179.8784 -0.2555 -0.4444 179.9343 178.9917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 162.12379999999996 AuxInfo=1/0/N:11,5,13,12,10,9,4,8,3,7,6,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.1/rA:26O1NCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s2s3;s3;s1s2;s6;s7;s7;s8;s8;s9;s10s12;s3;s4;s4;s5;s5;s5;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.297572 0.000000 3.490739 1.493131 0.000000 2.971049 1.484718 1.527855 0.000000 4.798981 2.552340 1.503731 2.639973 0.000000 1.214841 1.433357 2.609468 2.576829 3.799783 0.000000 2.407737 2.456942 3.281007 3.804675 4.172177 1.491560 0.000000 3.021885 3.683515 4.308423 4.854153 5.292827 2.519450 1.410545 0.000000 3.544516 2.889785 3.588496 4.348804 3.974651 2.501494 1.404072 2.438044 0.000000 4.386397 4.821568 5.313544 6.074089 6.055079 3.799570 2.426079 1.406060 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5.177461 5.077633 5.579870 6.462707 6.006968 4.338858 2.836999 2.476743 2.434451 1.411896 3.847269 1.413442 0.000000 3.693990 2.202373 1.099996 2.239400 2.223016 2.850670 3.350317 4.316894 3.612862 5.234532 4.902111 4.697311 5.408067 0.000000 3.703834 2.190733 2.278833 1.095642 2.896486 3.374538 4.637386 5.883987 4.919701 7.060980 6.281657 6.296251 7.248399 3.162848 0.000000 2.778420 2.202605 2.279165 1.096950 3.597668 2.773126 4.131295 5.066851 4.864163 6.363425 5.119153 6.213854 6.859460 2.536437 1.851844 0.000000 5.683699 3.489362 2.165141 3.179768 1.105520 4.737014 5.209976 6.441769 4.845881 7.166071 7.284130 5.807334 6.908304 2.585344 3.306509 3.950223 0.000000 5.060457 2.739791 2.168152 2.812417 1.103845 4.086966 4.607752 6.004725 4.105117 6.761189 6.951153 5.182975 6.432760 3.124574 2.649571 3.870704 1.792842 0.000000 5.249191 3.062101 2.172411 3.547719 1.105423 4.070991 4.077411 5.311810 3.357129 5.806843 6.425042 4.142164 5.332575 2.583944 3.890177 4.433380 1.788537 1.790920 0.000000 3.909427 2.448880 2.966367 3.808849 3.051433 2.695060 2.169348 3.453615 1.094326 3.897318 4.763054 2.175599 3.430580 3.435512 4.285876 4.613643 4.124383 3.144733 2.627388 0.000000 5.095845 5.859740 6.485001 7.095346 7.310691 4.720154 3.434391 2.168438 3.899895 1.096490 2.701558 3.434884 2.171987 6.107691 8.012896 7.169205 8.156848 7.828609 6.838860 4.993790 0.000000 2.599404 4.157582 4.811079 4.828697 6.173208 2.915442 2.881571 2.186925 4.241739 3.329458 1.104014 4.929819 4.558936 4.352039 5.825476 4.431102 6.860124 6.725689 6.246121 4.988088 3.562831 0.000000 3.945828 5.462145 6.198092 6.391119 7.399694 4.122043 3.491751 2.165526 4.634887 2.602221 1.104075 4.852487 4.012752 5.754970 7.356510 6.132655 8.173296 7.929491 7.255765 5.604470 2.306392 1.796722 0.000000 2.601129 4.539274 5.605376 5.440493 6.869144 3.127770 2.972882 2.171737 4.283809 3.214745 1.103598 4.892019 4.457640 5.444306 6.267649 5.198996 7.725823 7.190701 6.913477 5.056772 3.393094 1.755979 1.797710 0.000000 5.818151 4.851188 5.150765 6.218036 5.023259 4.695934 3.457541 3.962764 2.176385 3.440675 5.479379 1.095356 2.183763 5.270831 6.773266 6.921288 5.929882 5.262483 4.161903 2.511286 4.343693 6.010130 5.924795 5.964338 0.000000 6.254755 6.144073 6.574840 7.525686 6.888471 5.434791 3.932874 3.462073 3.431799 2.176396 4.706496 2.182305 1.095937 6.368536 8.300455 7.934798 7.752009 7.320075 6.116263 4.343474 2.496955 5.463012 4.672256 5.325782 2.522374 0.000000 1.2583349 0.5906272 0.4304609 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5166 LenP2D= 17744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.14D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -555.896030976335 -555.892392499822 0.003638476512 -556.046470180636 -0.154077680813 -556.094793371018 -0.048323190382 -556.158826539294 -0.064033168276 -556.160802272906 -0.001975733612 -556.161254393463 -0.000452120557 -556.161330582707 -0.000076189244 -556.161334375379 -0.000003792672 -556.161346349997 -0.000011974618 -556.161346523386 -0.000000173389 -556.161346579525 -0.000000056138 -556.161346627924 -0.000000048399 -556.161346630858 -0.000000002934 -556.161346631015 -0.000000000157 -556.161346631029 -0.000000000014 -556.161346631050 -0.000000000022 -556.161346631 17 5.539217753144e+02 -2.818009193643e+03 9.462124858057e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.29515172e-01 -6.43068019e-01 -1.19125661e+00 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 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003215802 0.062490503 0.037717525 -0.007226389 0.004676934 -0.004941283 0.002654756 -0.005842771 -0.000802658 0.003174893 0.002231184 0.005570905 0.003012915 -0.008105581 -0.000956939 0.016835541 -0.055622385 -0.026479867 0.005277762 -0.000103627 0.000378951 -0.006520844 0.004643226 -0.000856592 0.009837675 -0.007755846 0.002449714 -0.001349745 0.003775004 -0.000524212 0.001028929 0.018948603 0.007620149 -0.001826003 -0.009326371 0.000661718 -0.009229377 -0.008582685 -0.004247169 -0.000835120 0.003991004 0.004619690 0.000961881 -0.005034235 -0.001473942 -0.006607377 0.003557214 -0.002266935 0.003767961 0.000362009 -0.004339788 0.000504448 0.001789597 0.003725677 -0.003552869 -0.001771989 -0.002947350 0.001427763 0.000620093 0.000688177 -0.003107886 0.003450601 -0.001870948 0.003937063 0.002162949 -0.004053847 -0.004987052 -0.001507460 -0.003341702 -0.000166476 -0.001739717 -0.003606547 -0.000408526 -0.005232711 0.000659275 -0.003388118 -0.002073542 -0.001382002 0.062490503 0.011877556 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -556.170536894458 -556.170692500175 -0.000155605716 -556.170686353006 0.000006147169 -556.170693257034 -0.000006904028 -556.170823022359 -0.000129765326 -556.170823010267 0.000000012092 -556.170823137546 -0.000000127279 -556.170823149736 -0.000000012189 -556.170823172902 -0.000000023166 -556.170823173201 -0.000000000299 -556.170823173235 -0.000000000034 -556.170823173239 -0.000000000004 -556.170823173 12 5.533699574498e+02 -2.802536315849e+03 9.388389399954e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 V V V V V V V -18.737939 -14.023053 -10.000453 -9.959227 -9.939450 -9.924129 -9.919395 -9.912879 -9.910280 -9.908997 -9.906429 -9.902385 -9.881362 -0.950998 -0.892060 -0.783803 -0.706944 -0.700267 -0.679732 -0.640119 -0.613287 -0.560952 -0.547480 -0.531190 -0.502037 -0.475061 -0.433286 -0.426216 -0.411612 -0.393341 -0.385993 -0.375605 -0.371351 -0.365647 -0.362234 -0.341320 -0.335512 -0.333193 -0.314656 -0.310321 -0.304979 -0.299459 -0.294666 -0.231043 -0.222612 -0.219102 -0.197934 -0.077120 -0.038153 -0.003361 0.051690 0.077744 0.084787 0.093551 0.102368 0.106297 0.109254 0.120062 0.125629 0.137954 0.139153 0.146522 0.156810 0.166109 0.169174 0.183534 0.191103 0.197985 0.211807 0.220780 0.234384 0.241113 0.243523 0.251441 0.261376 0.270433 0.276847 0.285774 0.290632 0.297089 0.303365 0.309511 0.330378 0.336900 0.348611 0.356918 0.358187 0.367445 0.369478 0.376686 0.386579 0.401459 0.410026 0.413031 0.420053 0.425020 0.435728 0.441364 0.465393 0.472844 0.485246 0.509146 0.540349 0.547235 0.568450 0.591522 0.615416 0.625409 0.640062 0.666105 0.707068 0.728443 0.743261 0.762559 0.800026 0.847330 0.863097 0.893709 0.905056 0.908131 0.928427 0.940661 0.950231 0.975269 0.984787 1.023147 1.037450 1.071702 1.082782 1.098152 1.109142 1.116588 1.142760 1.163183 1.189728 1.206945 1.232511 1.303279 1.326283 1.357429 1.405293 1.484913 1.719017 22.287288 22.442395 22.510748 22.570322 22.573613 22.592631 22.623704 22.642964 22.676059 22.695185 22.786367 31.500830 41.569602 29.117087 22.045537 15.956253 15.958904 15.956972 15.955844 15.953861 15.955874 15.954176 15.955595 15.954781 15.956474 15.955663 2.354153 2.056388 1.506808 1.689923 1.534594 1.527674 1.627545 1.517092 1.519346 1.396351 1.454513 1.340814 1.192570 1.170568 1.367556 1.317348 1.177682 1.463178 1.187861 1.367728 1.078770 1.499227 1.247123 1.333929 1.270267 1.272619 1.218023 1.406704 1.688155 1.474640 1.414626 1.583066 1.462030 2.289084 1.749442 1.408548 1.810994 1.671650 1.714415 1.130467 1.140653 1.327065 1.400109 1.415408 1.289086 1.137412 1.210843 1.115203 1.128445 1.055065 1.152938 1.170316 0.921149 1.315143 1.025074 1.645708 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5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13253 0.85916 0.97298 0.87212 1.32478 1.03118 1.01596 0.44262 0.23568 0.35258 1.15950 0.83066 0.84836 0.77934 0.90826 1.07429 1.01740 0.01497 0.27765 0.24996 1.17439 0.81420 0.75329 0.52197 0.83577 0.90132 0.84567 0.11675 0.00921 0.08440 1.17430 0.81429 0.75001 0.61455 0.81333 0.93877 0.88953 0.10588 0.19067 0.15467 1.17423 0.81434 0.72763 0.70041 0.91971 0.86675 0.93521 0.21668 0.12866 0.22399 1.17456 0.81386 0.79088 0.31251 0.88411 0.83543 0.75930 0.11432 0.08622 0.17310 1.17435 0.81388 0.75094 0.47762 0.88442 0.91425 0.80683 -0.01825 -0.13448 0.18837 1.17445 0.81387 0.75942 0.42247 0.88891 0.91319 0.75420 -0.10771 -0.09998 0.14976 1.17440 0.81398 0.75541 0.55445 0.92435 0.91682 0.76671 0.12110 0.06977 0.23247 1.17440 0.81405 0.75382 0.54167 0.90715 0.91957 0.78412 0.16506 0.10109 0.24545 1.17419 0.81430 0.72472 0.72538 0.93443 0.86132 0.93812 0.22131 0.14575 0.24245 1.17439 0.81415 0.75279 0.53183 0.89459 0.93879 0.77895 -0.00796 0.15771 0.21963 1.17444 0.81413 0.75851 0.52334 0.91245 0.92220 0.76252 0.11403 0.01953 0.22244 0.51516 0.23568 0.51321 0.25154 0.50957 0.23391 0.50708 0.27166 0.50779 0.26336 0.50871 0.26242 0.51452 0.22430 0.51636 0.25031 0.50671 0.25868 0.51301 0.27963 0.50412 0.23503 0.51591 0.25299 0.51582 0.25486 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 24 25 26 O N C C C C C C C C C C C H H H H H H H H H H H H H -0.239585 -0.160389 -0.056969 -0.445995 -0.707616 0.055694 0.142058 0.331422 -0.329451 -0.406390 -0.781978 -0.254872 -0.223584 0.249154 0.235249 0.256516 0.221261 0.228843 0.228872 0.261189 0.233334 0.234611 0.207365 0.260850 0.231096 0.229314 0.00000 3.37966075e-01 -9.21742734e-01 -1.04359483e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8590 -2.3428 -2.6526 3.6418 -63.5238 -76.5973 -82.5211 -2.4845 -0.1424 -4.0058 10.6902 -2.3832 -8.3070 -2.4845 -0.1424 -4.0058 -6.7589 -28.0380 -46.3252 -15.5514 -4.2417 -21.5961 -1.7808 -5.9346 -25.7572 -4.9154 -2105.7636 -1004.3435 -285.3669 54.6345 -16.1794 54.4200 -116.0544 -95.8592 -101.3271 -512.0825 -427.1072 -234.6633 -20.3537 -32.9759 3.6697 0 -556.1708232 5.793E-9 4.09E-5 7.9479362,-1.7718736,-6.1760626,-1.8472014,-0.1059064,-2.9782058 C01 [X(C11H13N1O1)] 0.3379661 -0.9217427 -1.0435948 @ -0.000056817 -0.000041347 -0.000054146 -0.000028845 -0.000049145 0.000049180 0.000110913 -0.000100288 -0.000042686 0.000065525 0.000118192 0.000004194 -0.000070955 0.000115140 -0.000006452 -0.000052429 0.000013612 -0.000016250 0.000014058 0.000147126 0.000026510 0.000053788 -0.000039704 0.000018770 -0.000028367 -0.000010725 -0.000023304 -0.000037265 0.000008113 -0.000009245 -0.000002588 -0.000077872 -0.000022088 0.000023127 -0.000026236 0.000021953 -0.000001208 0.000001084 -0.000010563 -0.000033393 0.000016566 0.000023699 0.000005562 -0.000033870 -0.000033002 -0.000014389 -0.000003543 0.000020014 0.000005337 0.000004143 0.000023357 -0.000010481 -0.000026936 -0.000004023 0.000014756 -0.000046966 -0.000012407 -0.000000726 -0.000022537 -0.000005206 0.000012116 -0.000013856 0.000011142 0.000007950 0.000026601 0.000030389 0.000022422 0.000004510 0.000019172 -0.000000474 0.000038483 0.000008170 0.000001929 0.000004505 -0.000012853 0.000000454 -0.000005048 -0.000004326 162.12379999999996 AuxInfo=1/0/N:11,5,13,12,10,9,4,8,3,7,6,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.1/rA:26O1NCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s2s3;s3;s1s2;s6;s7;s7;s8;s8;s9;s10s12;s3;s4;s4;s5;s5;s5;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000250279 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:11,5,13,12,10,9,4,8,3,7,6,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.1/rA:26O1NCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s2s3;s3;s1s2;s6;s7;s7;s8;s8;s9;s10s12;s3;s4;s4;s5;s5;s5;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20203.inp" -scrdir="/scratch/" chk=000250279-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 000250279 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000203 0.000053 0.037614 0.013148 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.757097e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 754.1565970535 156 364 156 47 47 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 26 26 26 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 0 0 0 162.12379999999996 AuxInfo=1/0/N:11,5,13,12,10,9,4,8,3,7,6,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.1/rA:26O1NCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s2s3;s3;s1s2;s6;s7;s7;s8;s8;s9;s10s12;s3;s4;s4;s5;s5;s5;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334380 0.000000 3.536072 1.499703 0.000000 2.960729 1.478895 1.537018 0.000000 4.875432 2.591865 1.516479 2.674936 0.000000 1.269086 1.415312 2.626364 2.552780 3.838670 0.000000 2.452414 2.460124 3.335934 3.812693 4.249923 1.502442 0.000000 2.999389 3.765967 4.553562 4.980525 5.553115 2.557505 1.433470 0.000000 3.670292 2.824522 3.432844 4.257578 3.826570 2.520048 1.422648 2.472027 0.000000 4.398853 4.881959 5.518839 6.179530 6.281586 3.834976 2.442120 1.419226 2.803416 0.000000 2.855522 4.409075 5.240557 5.341792 6.480452 3.044645 2.597907 1.517876 3.887909 2.530213 0.000000 4.885569 4.221292 4.665186 5.629729 4.859460 3.826189 2.466794 2.867522 1.408186 2.444333 4.384271 0.000000 5.177461 5.077633 5.579871 6.462707 6.006968 4.338859 2.836999 2.476743 2.434451 1.411895 3.847270 1.413442 0.000000 3.693991 2.202373 1.099996 2.239401 2.223015 2.850670 3.350317 4.316894 3.612862 5.234532 4.902112 4.697311 5.408067 0.000000 3.703834 2.190734 2.278834 1.095642 2.896486 3.374538 4.637386 5.883987 4.919701 7.060980 6.281657 6.296251 7.248399 3.162849 0.000000 2.778420 2.202605 2.279166 1.096951 3.597667 2.773126 4.131295 5.066851 4.864163 6.363425 5.119153 6.213854 6.859460 2.536437 1.851844 0.000000 5.683699 3.489362 2.165141 3.179768 1.105519 4.737014 5.209976 6.441770 4.845881 7.166071 7.284130 5.807334 6.908304 2.585344 3.306509 3.950223 0.000000 5.060457 2.739791 2.168152 2.812417 1.103844 4.086967 4.607752 6.004726 4.105118 6.761189 6.951153 5.182974 6.432760 3.124574 2.649571 3.870704 1.792841 0.000000 5.249191 3.062101 2.172410 3.547719 1.105423 4.070991 4.077411 5.311810 3.357129 5.806844 6.425042 4.142164 5.332576 2.583943 3.890177 4.433379 1.788536 1.790919 0.000000 3.909427 2.448880 2.966367 3.808849 3.051434 2.695060 2.169348 3.453616 1.094326 3.897317 4.763054 2.175598 3.430580 3.435512 4.285876 4.613643 4.124383 3.144733 2.627389 0.000000 5.095844 5.859739 6.485001 7.095345 7.310691 4.720154 3.434391 2.168437 3.899894 1.096490 2.701559 3.434884 2.171987 6.107690 8.012896 7.169204 8.156848 7.828609 6.838860 4.993789 0.000000 2.599404 4.157581 4.811079 4.828697 6.173208 2.915442 2.881571 2.186925 4.241738 3.329458 1.104014 4.929819 4.558936 4.352039 5.825476 4.431102 6.860123 6.725689 6.246121 4.988088 3.562831 0.000000 3.945828 5.462144 6.198092 6.391119 7.399694 4.122043 3.491751 2.165525 4.634886 2.602222 1.104075 4.852487 4.012752 5.754970 7.356510 6.132655 8.173296 7.929490 7.255765 5.604470 2.306392 1.796722 0.000000 2.601129 4.539274 5.605376 5.440493 6.869143 3.127770 2.972882 2.171736 4.283808 3.214745 1.103598 4.892018 4.457640 5.444306 6.267649 5.198996 7.725823 7.190700 6.913477 5.056771 3.393093 1.755979 1.797710 0.000000 5.818151 4.851187 5.150765 6.218036 5.023260 4.695934 3.457542 3.962765 2.176386 3.440674 5.479380 1.095356 2.183763 5.270830 6.773266 6.921288 5.929882 5.262483 4.161903 2.511286 4.343693 6.010130 5.924795 5.964338 0.000000 6.254754 6.144073 6.574840 7.525686 6.888471 5.434791 3.932874 3.462073 3.431798 2.176395 4.706496 2.182306 1.095937 6.368536 8.300455 7.934798 7.752009 7.320075 6.116263 4.343474 2.496955 5.463012 4.672256 5.325781 2.522374 0.000000 C11H13NO 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 0 0 0 162.12379999999996 AuxInfo=1/0/N:11,5,13,12,10,9,4,8,3,7,6,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.1/rA:26O1NCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s2s3;s3;s1s2;s6;s7;s7;s8;s8;s9;s10s12;s3;s4;s4;s5;s5;s5;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2583349 0.5906272 0.4304609 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= 5460 NPrTT= 27807 LenC2= 5166 LenP2D= 17744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.14D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -555.912710342039 -555.861746655755 0.050963686283 -556.041308490299 -0.179561834543 -556.102494084979 -0.061185594680 -556.166541594779 -0.064047509801 -556.170139210186 -0.003597615407 -556.170765683348 -0.000626473162 -556.170873787433 -0.000108104084 -556.170879996873 -0.000006209441 -556.170869254724 0.000010742149 -556.170869245007 0.000000009717 -556.170869406151 -0.000000161144 -556.170869416638 -0.000000010487 -556.170869424765 -0.000000008127 -556.170869425861 -0.000000001095 -556.170869425900 -0.000000000040 -556.170869425894 0.000000000006 -556.170869426 17 5.533696869439e+02 -2.802535814678e+03 9.388386612545e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 402653184 MDV= 327571062 LenX= 327571062 LenY= 327546285 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930954. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.32D-15 1.23D-09 XBig12= 3.02D+02 1.09D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.32D-15 1.23D-09 XBig12= 1.30D+02 2.19D+00. 78 vectors produced by pass 2 Test12= 6.32D-15 1.23D-09 XBig12= 4.12D-01 7.57D-02. 78 vectors produced by pass 3 Test12= 6.32D-15 1.23D-09 XBig12= 1.27D-04 8.12D-04. 47 vectors produced by pass 4 Test12= 6.32D-15 1.23D-09 XBig12= 1.37D-08 1.07D-05. 3 vectors produced by pass 5 Test12= 6.32D-15 1.23D-09 XBig12= 1.04D-12 8.72D-08. 2 vectors produced by pass 6 Test12= 6.32D-15 1.23D-09 XBig12= 5.23D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 364 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.273 -4.246 143.724 8.538 2.987 74.962 274.926 -7.892 298.162 27.644 5.133 126.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1028.700S 2018-02-10T17:39:03.000+01:00 -18.73795 -14.02305 -10.00046 -9.95923 -9.93945 -9.92414 -9.91942 -9.91289 -9.91030 -9.90901 -9.90644 -9.90238 -9.88136 -0.95100 -0.89206 -0.78381 -0.70695 -0.70027 -0.67973 -0.64012 -0.61329 -0.56096 -0.54748 -0.53120 -0.50204 -0.47506 -0.43329 -0.42622 -0.41162 -0.39334 -0.38600 -0.37561 -0.37135 -0.36565 -0.36224 -0.34132 -0.33551 -0.33319 -0.31466 -0.31033 -0.30498 -0.29946 -0.29467 -0.23105 -0.22261 -0.21910 -0.19794 -0.07712 -0.03817 -0.00336 0.05169 0.07776 0.08478 0.09355 0.10237 0.10630 0.10925 0.12006 0.12563 0.13796 0.13915 0.14652 0.15680 0.16610 0.16917 0.18353 0.19110 0.19798 0.21181 0.22077 0.23437 0.24111 0.24351 0.25140 0.26137 0.27041 0.27684 0.28573 0.29063 0.29709 0.30336 0.30951 0.33037 0.33689 0.34860 0.35693 0.35818 0.36742 0.36953 0.37667 0.38657 0.40147 0.40996 0.41303 0.42002 0.42500 0.43572 0.44135 0.46537 0.47284 0.48524 0.50913 0.54032 0.54719 0.56843 0.59150 0.61540 0.62541 0.64008 0.66611 0.70706 0.72845 0.74327 0.76258 0.80000 0.84736 0.86308 0.89371 0.90507 0.90813 0.92845 0.94066 0.95024 0.97527 0.98478 1.02312 1.03745 1.07171 1.08278 1.09813 1.10914 1.11661 1.14276 1.16318 1.18973 1.20693 1.23253 1.30327 1.32628 1.35743 1.40529 1.48491 1.71900 22.28728 22.44239 22.51074 22.57032 22.57360 22.59262 22.62370 22.64296 22.67604 22.69517 22.78635 31.50084 41.56959 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 24 25 26 O N C C C C C C C C C C C H H H H H H H H H H H H H -0.239572 -0.160394 -0.056934 -0.446048 -0.707648 0.055826 0.141771 0.331390 -0.329464 -0.406342 -0.781967 -0.254752 -0.223584 0.249149 0.235277 0.256498 0.221258 0.228853 0.228882 0.261265 0.233328 0.234613 0.207360 0.260873 0.231045 0.229316 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 N C C C C C C C C C C C -0.239572 -0.160394 0.192215 0.045727 -0.028655 0.055826 0.141771 0.331390 -0.068198 -0.173014 -0.079121 -0.023707 0.005732 0.00000 -3.26047534e-01 -1.12660858e+00 8.23045070e-01 1.63273296e+02 -4.24608546e+00 1.43723565e+02 8.53776730e+00 2.98679310e+00 7.49621567e+01 -0.0008 -0.0007 -0.0004 1.6837 7.8948 9.9409 42.4496 68.4836 93.7078 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 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|A|A|A|A|A|A|A|A|A 42.4027 68.4833 93.6989 125.4444 155.0113 170.6420 203.8516 224.1911 241.7153 313.4852 327.1796 381.2873 394.6201 430.1346 472.0961 504.0645 543.3529 605.7779 672.1031 693.9927 742.9867 764.0358 793.0444 805.7260 874.0819 881.3988 892.4606 948.4533 966.3181 994.0639 996.5952 1021.0005 1045.3382 1049.5259 1080.0259 1080.5860 1110.4778 1129.6346 1147.0809 1162.4741 1176.4259 1208.6475 1224.1922 1283.0522 1313.8332 1372.4204 1385.3346 1403.8947 1404.9604 1423.0818 1454.0963 1463.0052 1467.9321 1474.3738 1475.4667 1477.1757 1557.6231 1584.7963 1610.8568 2984.4892 2991.6247 3073.1466 3075.8652 3076.9891 3079.7331 3089.8236 3099.7173 3121.9987 3135.9314 3152.6568 3168.7655 3178.3445 3.8299 3.6669 3.5652 3.7237 1.1738 1.9701 1.2539 3.8498 3.3299 3.7711 4.4519 3.3656 2.6416 3.2890 3.3239 3.6103 5.3771 5.1290 5.2788 5.2016 1.7368 2.5760 3.2267 2.5781 3.2057 1.2978 1.2868 3.2956 1.4540 1.5962 1.3478 1.2662 1.5979 2.1799 1.8596 1.6816 1.4735 1.5365 1.7885 2.0331 1.0711 2.8608 2.4794 1.4559 2.2066 7.0278 1.3856 1.5538 1.4578 1.8817 1.0686 1.0477 1.2124 1.2366 1.0600 2.2646 8.6694 6.8136 6.2992 1.0359 1.0364 1.0604 1.0953 1.0877 1.0962 1.1010 1.0982 1.0859 1.0900 1.0948 1.0984 1.1172 0.0041 0.0101 0.0184 0.0345 0.0166 0.0338 0.0307 0.1140 0.1146 0.2183 0.2808 0.2883 0.2424 0.3585 0.4365 0.5405 0.9353 1.1089 1.4049 1.4760 0.5649 0.8860 1.1956 0.9861 1.4431 0.5940 0.6039 1.7467 0.7999 0.9293 0.7887 0.7777 1.0288 1.4147 1.2780 1.1569 1.0705 1.1552 1.3865 1.6187 0.8734 2.4623 2.1893 1.4121 2.2441 7.7991 1.5667 1.8043 1.6954 2.2452 1.3313 1.3213 1.5393 1.5838 1.3596 2.9115 12.3926 10.0827 9.6305 5.4362 5.4651 5.9007 6.1056 6.0676 6.1259 6.1928 6.2167 6.2363 6.3154 6.4114 6.4980 6.6496 1.2607 1.9413 1.4955 3.2072 0.7079 2.6321 0.7120 2.8316 2.8170 1.5376 18.2885 3.4366 1.6812 2.4441 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