Gaussian 09 GINC-KIMIK2027 CBGUSER 000226601 EM64L-G09RevD.01 8-Jan-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 194.12259999999992 0 1 AuxInfo=1/0/N:11,12,15,9,10,5,6,14,8,7,13,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:28OO1O1NC3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHH/rB:;;;;;s5s6;s4;s5s8;s6s8;s5;s6;s1s2s7;s3s4;s14;s9;s10;s11;s11;s11;s12;s12;s12;s4;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4137.inp" -scrdir="/scratch/" chk=000226601.chk nprocshared=4 mem=7500MB #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 000226601 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 16 16 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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 R28 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 11 11 11 12 12 12 14 15 15 15 13 28 13 14 8 14 24 7 9 11 7 10 12 13 9 10 16 17 18 19 20 21 22 23 15 25 26 27 1.3594 0.981 1.2327 1.2267 1.3952 1.4013 1.0179 1.3948 1.3949 1.494 1.3949 1.3949 1.4941 1.459 1.3948 1.3948 1.0809 1.0878 1.095 1.0954 1.0951 1.0955 1.0949 1.095 1.5082 1.0936 1.0934 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 13 8 8 14 7 7 9 7 7 10 5 5 6 4 4 9 5 5 8 6 6 8 5 5 5 18 18 19 6 6 6 21 21 22 1 1 2 3 3 4 14 14 14 25 25 26 1 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 13 13 13 14 14 14 15 15 15 15 15 15 28 14 24 24 9 11 11 10 12 12 6 13 13 9 10 10 8 16 16 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 7 7 4 15 15 25 26 27 26 27 27 111.8641 128.1219 115.2712 116.6069 119.9901 121.2371 118.7728 119.9976 121.2118 118.7906 120.0042 119.9977 119.998 120.0128 119.9869 120.0002 120.007 116.8116 123.1813 120.0008 120.1877 119.8114 110.4835 112.0981 110.5157 107.206 109.3191 107.0867 111.8711 110.529 110.5559 107.2457 107.1502 109.3614 122.4555 112.3029 125.2416 127.4404 120.7949 111.7644 109.7332 109.8213 109.8379 108.985 109.5428 108.9008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 28 28 14 14 24 24 8 8 24 24 9 9 11 11 7 7 11 11 7 7 7 9 9 9 10 10 12 12 7 7 12 12 7 7 7 10 10 10 5 5 6 6 4 4 10 10 4 4 9 9 3 3 3 4 4 4 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 14 14 14 14 14 14 13 13 8 8 8 8 14 14 14 14 7 7 7 7 9 9 9 9 11 11 11 11 11 11 7 7 7 7 10 10 10 10 12 12 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 15 15 15 15 15 15 2 7 9 10 9 10 3 15 3 15 6 13 6 13 8 16 8 16 18 19 20 18 19 20 5 13 5 13 8 17 8 17 21 22 23 21 22 23 1 2 1 2 5 16 5 16 6 17 6 17 25 26 27 25 26 27 -0.016 -179.9661 -0.0023 179.9738 -179.9773 -0.0012 0.1922 -179.999 -179.8331 -0.0243 0.0143 179.9375 -179.9882 -0.065 -0.0143 179.9953 179.9881 -0.0023 61.7505 -178.7459 -59.3712 -118.252 1.2517 120.6264 -0.0095 -179.9328 -179.9719 0.1049 0.0048 -179.9985 179.968 -0.0352 178.8524 -61.7123 59.5195 -1.1104 118.3248 -120.4433 -90.0471 90.0045 89.8762 -90.0723 179.9856 -0.0246 0.0096 179.9993 -179.9809 0.0223 -0.0048 179.9984 118.0938 -1.6865 -121.4281 -61.7295 178.4902 58.7487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6188 LenP2D= 20788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.03D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00223 0.00263 0.00416 0.01467 0.01671 0.01704 0.01752 0.01807 0.01921 0.02055 0.02122 0.02139 0.02165 0.02201 0.02243 0.02273 0.04397 0.05727 0.06409 0.06690 0.06945 0.07082 0.07262 0.07647 0.13314 0.14516 0.15264 0.15638 0.15901 0.15962 0.15987 0.16016 0.16084 0.16111 0.16184 0.16285 0.16462 0.19516 0.23000 0.23359 0.23657 0.23887 0.24484 0.25084 0.25205 0.26285 0.28132 0.31108 0.32829 0.33238 0.33675 0.33963 0.34076 0.34186 0.34225 0.34262 0.34432 0.34559 0.34640 0.35099 0.35767 0.36673 0.39828 0.40364 0.41602 0.44595 0.44867 0.45538 0.46156 0.46511 0.48286 0.50526 0.54983 0.58404 0.77451 0.80714 0.86564 RFO step: Lambda=-3.06961078D-08. 1 2 0.00069468 0.00000043 0.00000041 0.00000007 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 R28 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 A46 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 D56 2.66394 1.88274 2.37908 2.39006 2.68508 2.64653 1.93226 2.71310 2.67111 2.87303 2.71813 2.65997 2.87093 2.81198 2.67473 2.67965 2.06166 2.07466 2.08480 2.08342 2.08544 2.08539 2.08665 2.08473 2.88651 2.08546 2.08555 2.08606 1.87579 2.25028 2.00919 2.02372 2.08662 2.15906 2.03723 2.07356 2.15015 2.05935 2.09306 2.13454 2.05529 2.15258 2.04700 2.08359 2.10669 2.09915 2.07735 2.12257 2.07152 2.08909 1.93884 1.92070 1.95724 1.89703 1.85331 1.89443 1.92663 1.95573 1.93981 1.89282 1.90105 1.84510 2.08336 1.98940 2.21009 2.15837 2.12570 1.99912 1.90003 1.90028 1.99305 1.86953 1.89849 1.89861 -0.03072 3.13693 0.00546 -3.14100 -3.13467 0.00206 0.00075 -3.14039 3.14087 -0.00027 -0.00580 -3.12024 3.10999 -0.00445 -0.01273 3.12843 -3.13030 0.01086 1.23841 -2.94303 -0.83244 -1.92831 0.17343 2.28402 0.02244 3.13809 -3.13591 -0.02026 -0.02118 3.12272 3.13629 -0.00299 -2.99067 -0.87902 1.18112 0.13429 2.24594 -1.97711 -0.56801 2.60187 2.60018 -0.51313 -3.13224 0.00978 0.01432 -3.12685 -3.13393 0.00533 0.00300 -3.14093 1.00949 -1.02308 3.13462 -2.13255 2.11807 -0.00741 0.00000 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00003 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00005 -0.00005 0.00002 0.00004 -0.00006 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00003 0.00003 -0.00005 0.00005 -0.00002 -0.00005 0.00006 -0.00001 0.00006 -0.00003 -0.00004 0.00002 0.00003 0.00001 0.00011 -0.00013 0.00003 0.00003 -0.00012 0.00008 0.00001 -0.00002 0.00010 0.00004 -0.00022 -0.00024 -0.00016 -0.00018 0.00001 0.00019 -0.00004 0.00014 0.00009 0.00003 0.00011 0.00006 -0.00003 -0.00003 -0.00006 -0.00005 -0.00049 -0.00045 -0.00043 -0.00047 -0.00043 -0.00041 -0.00008 -0.00003 -0.00003 0.00002 0.00002 0.00006 -0.00003 0.00001 -0.00098 -0.00104 -0.00108 -0.00093 -0.00099 -0.00102 0.00051 0.00046 0.00046 0.00041 -0.00004 -0.00005 -0.00002 -0.00002 0.00005 0.00001 0.00003 -0.00001 -0.00122 -0.00135 -0.00127 -0.00140 -0.00153 -0.00144 0.00000 0.00001 0.00002 -0.00005 -0.00001 0.00003 0.00002 -0.00005 -0.00001 0.00006 0.00000 -0.00001 0.00002 0.00005 0.00000 0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00009 0.00009 0.00001 0.00003 -0.00007 0.00003 -0.00003 -0.00006 0.00009 0.00001 -0.00005 0.00005 0.00000 0.00002 -0.00002 -0.00002 -0.00006 0.00007 0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00008 0.00004 0.00014 -0.00014 0.00004 -0.00005 -0.00001 -0.00006 0.00004 0.00005 0.00002 -0.00005 0.00003 0.00000 0.00008 -0.00008 0.00003 0.00005 -0.00021 0.00014 0.00005 -0.00005 -0.00010 0.00000 0.00030 0.00025 0.00035 0.00031 -0.00004 0.00017 -0.00010 0.00012 -0.00032 -0.00044 -0.00054 -0.00067 0.00006 0.00009 0.00028 0.00030 0.00060 0.00068 0.00046 0.00038 0.00046 0.00024 0.00028 0.00040 0.00025 0.00038 0.00000 0.00007 0.00003 0.00010 -0.00056 -0.00065 -0.00063 -0.00060 -0.00068 -0.00066 -0.00072 -0.00061 -0.00085 -0.00073 0.00018 0.00015 0.00022 0.00019 -0.00021 -0.00028 -0.00025 -0.00033 0.00086 0.00064 0.00081 0.00065 0.00043 0.00060 0.00000 0.00000 0.00001 -0.00005 -0.00002 0.00004 0.00003 -0.00003 0.00000 0.00005 0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00001 0.00004 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00005 0.00007 -0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00005 0.00000 0.00002 -0.00003 0.00000 -0.00005 0.00005 0.00003 -0.00001 -0.00002 0.00005 0.00000 -0.00011 0.00007 0.00009 -0.00010 0.00002 -0.00011 0.00005 -0.00007 0.00009 0.00002 -0.00003 -0.00003 0.00006 0.00001 0.00019 -0.00020 0.00007 0.00007 -0.00033 0.00022 0.00006 -0.00007 -0.00001 0.00004 0.00008 0.00001 0.00019 0.00012 -0.00003 0.00036 -0.00014 0.00025 -0.00023 -0.00041 -0.00044 -0.00062 0.00003 0.00006 0.00022 0.00025 0.00011 0.00023 0.00003 -0.00009 0.00003 -0.00017 0.00020 0.00038 0.00023 0.00040 0.00003 0.00013 0.00001 0.00011 -0.00154 -0.00169 -0.00171 -0.00152 -0.00167 -0.00169 -0.00021 -0.00015 -0.00038 -0.00033 0.00013 0.00010 0.00020 0.00017 -0.00016 -0.00027 -0.00023 -0.00034 -0.00037 -0.00071 -0.00046 -0.00075 -0.00109 -0.00084 2.66394 1.88274 2.37909 2.39001 2.68506 2.64656 1.93229 2.71307 2.67112 2.87307 2.71816 2.65996 2.87095 2.81202 2.67473 2.67968 2.06165 2.07466 2.08475 2.08342 2.08548 2.08538 2.08670 2.08470 2.88651 2.08545 2.08555 2.08607 1.87582 2.25023 2.00925 2.02370 2.08665 2.15904 2.03722 2.07355 2.15013 2.05939 2.09304 2.13451 2.05534 2.15259 2.04703 2.08356 2.10668 2.09910 2.07740 2.12260 2.07151 2.08907 1.93889 1.92070 1.95714 1.89709 1.85340 1.89433 1.92665 1.95562 1.93986 1.89275 1.90114 1.84512 2.08333 1.98937 2.21015 2.15838 2.12589 1.99892 1.90010 1.90035 1.99272 1.86976 1.89855 1.89855 -0.03073 3.13697 0.00554 -3.14099 -3.13448 0.00218 0.00072 -3.14003 3.14073 -0.00002 -0.00603 -3.12065 3.10955 -0.00507 -0.01271 3.12848 -3.13008 0.01111 1.23852 -2.94281 -0.83241 -1.92840 0.17346 2.28386 0.02264 3.13847 -3.13569 -0.01986 -0.02116 3.12285 3.13630 -0.00288 -2.99221 -0.88071 1.17941 0.13277 2.24427 -1.97879 -0.56822 2.60172 2.59979 -0.51345 -3.13211 0.00988 0.01452 -3.12668 -3.13409 0.00506 0.00277 -3.14126 1.00912 -1.02379 3.13417 -2.13330 2.11698 -0.00825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.003850 0.000695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.112208e-08 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 R28 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 11 11 11 12 12 12 14 15 15 15 13 28 13 14 8 14 24 7 9 11 7 10 12 13 9 10 16 17 18 19 20 21 22 23 15 25 26 27 1.4097 0.9963 1.259 1.2648 1.4209 1.4005 1.0225 1.4357 1.4135 1.5203 1.4384 1.4076 1.5192 1.488 1.4154 1.418 1.091 1.0979 1.1032 1.1025 1.1036 1.1035 1.1042 1.1032 1.5275 1.1036 1.1036 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 13 8 8 14 7 7 9 7 7 10 5 5 6 4 4 9 5 5 8 6 6 8 5 5 5 18 18 19 6 6 6 21 21 22 1 1 2 3 3 4 14 14 14 25 25 26 1 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 13 13 13 14 14 14 15 15 15 15 15 15 28 14 24 24 9 11 11 10 12 12 6 13 13 9 10 10 8 16 16 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 7 7 4 15 15 25 26 27 26 27 27 107.4751 128.9316 115.118 115.9504 119.5546 123.705 116.7249 118.8062 123.1948 117.9923 119.9232 122.2999 117.7594 123.3338 117.2847 119.381 120.7042 120.2726 119.0231 121.6142 118.6896 119.696 111.0873 110.0479 112.1417 108.6916 106.1869 108.5426 110.3878 112.055 111.1431 108.4506 108.922 105.7166 119.3677 113.9842 126.6288 123.6653 121.7936 114.5411 108.8638 108.878 114.1934 107.1163 108.7753 108.7826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D55 28 28 14 14 24 24 8 8 24 24 9 9 11 11 7 7 11 11 7 7 7 9 9 9 10 10 12 12 7 7 12 12 7 7 7 10 10 10 5 5 6 6 4 4 10 10 4 4 9 9 3 3 3 4 4 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 14 14 14 14 14 13 13 8 8 8 8 14 14 14 14 7 7 7 7 9 9 9 9 11 11 11 11 11 11 7 7 7 7 10 10 10 10 12 12 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 15 15 15 15 15 2 7 9 10 9 10 3 15 3 15 6 13 6 13 8 16 8 16 18 19 20 18 19 20 5 13 5 13 8 17 8 17 21 22 23 21 22 23 1 2 1 2 5 16 5 16 6 17 6 17 25 26 27 25 26 -1.76 179.7326 0.313 -179.9659 -179.6031 0.118 0.043 -179.931 179.9585 -0.0155 -0.3326 -178.7768 178.1893 -0.255 -0.7295 179.2457 -179.3528 0.6224 70.9558 -168.6234 -47.6954 -110.4838 9.937 130.865 1.2855 179.7995 -179.6746 -1.1607 -1.2136 178.9187 179.6963 -0.1714 -171.3527 -50.3641 67.673 7.6945 128.6831 -113.2798 -32.5447 149.0763 148.9791 -29.4 -179.464 0.5605 0.8205 -179.1551 -179.5608 0.3056 0.1717 -179.9618 57.8394 -58.618 179.6007 -122.1861 121.3565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 194.12259999999992 AuxInfo=1/0/N:11,12,15,9,10,5,6,14,8,7,13,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:28OO1O1NC3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHH/rB:;;;;;s5s6;s4;s5s8;s6s8;s5;s6;s1s2s7;s3s4;s14;s9;s10;s11;s11;s11;s12;s12;s12;s4;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272893 0.000000 7.208937 7.354269 0.000000 6.286081 6.435076 2.357660 0.000000 3.191346 3.270604 4.189369 3.690921 0.000000 3.189939 3.271057 5.349314 3.690635 2.416009 0.000000 2.341383 2.392485 5.268304 4.184870 1.394847 1.394860 0.000000 4.927010 5.061711 3.010943 1.395226 2.416005 2.415902 2.789644 0.000000 4.425134 4.543690 2.864589 2.416360 1.394897 2.789606 2.415869 1.394766 0.000000 4.424110 4.544055 4.389757 2.416049 2.789753 1.394861 2.415941 1.394771 2.415812 0.000000 3.427072 3.459325 4.771689 4.902564 1.494045 3.794427 2.517772 3.773886 2.486797 4.283571 0.000000 3.424128 3.459390 6.769978 4.902526 3.794302 1.494129 2.517544 3.774051 4.283517 2.487069 5.035126 0.000000 1.359381 1.232715 6.612787 5.643898 2.471709 2.471723 1.459028 4.248671 3.751074 3.751111 2.899128 2.898628 0.000000 7.220921 7.373687 1.226687 1.401329 4.354139 4.927712 5.169011 2.514831 2.959846 3.752965 5.265734 6.231234 6.601838 0.000000 8.591081 8.752662 2.381976 2.409506 5.824182 6.098428 6.532420 3.768897 4.436904 4.791278 6.773829 7.259891 7.985029 1.508202 0.000000 5.200940 5.319886 2.167879 2.701325 2.115252 3.869318 3.372797 2.182650 1.080914 3.415457 2.624351 5.363430 4.586173 2.692305 4.193168 0.000000 5.241422 5.363711 4.912194 2.646189 3.877598 2.157559 3.403082 2.153473 3.400409 1.087850 5.371370 2.686933 4.627230 4.046717 4.781731 4.321178 0.000000 2.966689 3.587997 5.461280 5.557084 2.139193 4.151546 2.842434 4.402888 3.198438 4.784166 1.094992 5.251782 2.891822 5.950250 7.444125 3.366137 5.852370 0.000000 4.469910 4.513427 4.215141 4.868123 2.159522 4.575377 3.433236 3.979186 2.586027 4.791359 1.095438 5.925240 3.983703 4.931772 6.418804 2.253307 5.856728 1.763132 0.000000 3.617488 3.009515 5.489775 5.573997 2.139679 4.141835 2.827378 4.414017 3.212988 4.785319 1.095101 5.235079 2.861256 5.973792 7.468269 3.389570 5.853650 1.786524 1.761865 0.000000 4.466271 4.514163 6.968428 4.863937 4.572737 2.156861 3.431151 3.975488 4.787955 2.582308 5.923096 1.095504 3.982814 6.254385 7.089816 5.856589 2.312928 6.194216 6.731852 6.175571 0.000000 2.963006 3.587208 7.337674 5.558169 4.151995 2.139751 2.842508 4.404039 4.785011 3.199518 5.252101 1.094880 2.890926 6.853620 7.907731 5.840250 3.427322 5.239989 6.196777 5.519309 1.763545 0.000000 3.617498 3.012153 7.346547 5.572918 4.142644 2.140178 2.828593 4.413588 4.785373 3.212494 5.236659 1.094999 2.863340 6.866478 7.925016 5.840271 3.448585 5.521341 6.178297 5.206462 1.762557 1.786816 0.000000 6.774857 6.925980 3.213293 1.017918 4.462455 3.932304 4.710133 2.048271 3.304142 2.543199 5.775956 4.908270 6.147619 2.068234 2.465742 3.705156 2.329463 6.397356 5.830002 6.411749 4.642339 5.593924 5.613450 0.000000 8.695916 9.089336 3.077157 2.688890 6.183907 6.224826 6.775999 4.029209 4.837350 4.889608 7.212040 7.285637 8.223943 2.141119 1.093590 4.710359 4.743866 7.764460 6.931163 7.992528 7.028982 7.836973 8.059952 2.502743 0.000000 9.338415 9.493925 2.507312 3.343892 6.455069 7.014269 7.311012 4.623997 5.062831 5.758865 7.228369 8.243441 8.742022 2.142125 1.093446 4.604053 5.833162 7.901685 6.721099 7.922803 8.130860 8.876974 8.887327 3.538236 1.780334 0.000000 8.936605 8.875096 3.096138 2.667926 6.177183 6.200509 6.760534 4.011355 4.832099 4.861979 7.213380 7.255354 8.209444 2.142493 1.093657 4.715466 4.707719 7.970504 6.933574 7.793587 6.988109 8.011123 7.832113 2.465201 1.786667 1.779454 0.000000 0.981003 2.389766 8.130081 7.248690 4.046275 4.044853 3.209397 5.879350 5.339120 5.338028 4.064884 4.061601 1.950264 8.177368 9.558918 6.077170 6.120991 3.520636 5.110310 4.073347 5.106908 3.516207 4.073095 7.731659 9.675868 10.297543 9.890401 0.000000 1.3244299 0.3187429 0.2699774 -10.01203 -9.95180 -9.92050 -9.91495 -9.90706 -9.90401 -9.90268 -9.89057 -9.88855 -9.88351 -1.03733 -0.97797 -0.94796 -0.87999 -0.79967 -0.72415 -0.72302 -0.67858 -0.65127 -0.62880 -0.60733 -0.56767 -0.54662 -0.51777 -0.48144 -0.48012 -0.44412 -0.42781 -0.42178 -0.41616 -0.38885 -0.38765 -0.38554 -0.37887 -0.37457 -0.36751 -0.36235 -0.35602 -0.35490 -0.34229 -0.32923 -0.31715 -0.31636 -0.30911 -0.28165 -0.27443 -0.23599 -0.21942 -0.21067 -0.19733 -0.05060 -0.04864 -0.03141 -0.00399 0.04134 0.04182 0.09007 0.10130 0.10459 0.10618 0.11009 0.13033 0.14159 0.14317 0.14512 0.15667 0.16345 0.17391 0.17803 0.18174 0.18316 0.20074 0.20813 0.21857 0.23617 0.24134 0.24437 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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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 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 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H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13232 0.85939 0.95523 0.86524 1.07306 1.25132 1.14704 0.26260 0.49944 0.33979 1.13251 0.85917 0.97585 0.85128 1.22630 1.01669 1.14478 0.35019 0.36641 0.29421 1.13245 0.85924 0.97248 0.84385 1.33481 1.05942 1.01172 0.43182 0.20161 0.37491 1.15911 0.83112 0.82369 0.73736 0.97949 0.98590 1.17058 0.10957 0.17056 0.48826 1.17436 0.81379 0.75921 0.37766 0.93549 0.91503 0.75109 -0.18050 -0.15094 0.21350 1.17434 0.81387 0.75917 0.36106 0.92717 0.91714 0.76182 -0.13864 -0.18894 0.20145 1.17414 0.81379 0.75146 0.38549 0.89124 0.93658 0.85923 -0.07844 -0.08931 0.20367 1.17433 0.81398 0.77037 0.23959 0.83102 0.97203 0.80423 -0.09645 -0.27179 0.18688 1.17426 0.81391 0.74655 0.57876 0.94028 0.93701 0.79051 0.15105 0.26924 0.24256 1.17425 0.81400 0.74179 0.56327 0.92491 0.92051 0.82375 0.28567 0.23615 0.27473 1.17412 0.81426 0.72316 0.72784 0.94406 0.88373 0.93628 0.25339 0.16357 0.21710 1.17413 0.81426 0.72316 0.72770 0.92489 0.89957 0.93861 0.21923 0.18963 0.22548 1.17454 0.81371 0.80628 0.29116 0.93959 0.73189 0.80985 0.16183 0.20361 0.08424 1.17450 0.81417 0.79318 0.21893 0.89763 0.86705 0.73727 0.07792 0.05100 0.15587 1.17415 0.81425 0.72712 0.71497 0.89287 0.93851 0.93003 0.17678 0.25041 0.19650 0.51067 0.16979 0.52028 0.24271 0.51148 0.24959 0.51460 0.23948 0.51120 0.24022 0.51585 0.25201 0.51144 0.24654 0.51109 0.23712 0.50029 0.18680 0.51010 0.25260 0.50765 0.22378 0.51039 0.25460 0.47885 0.14380 0.9012 -3.6654 1.4756 4.0527 -78.2699 -81.2198 -93.6466 -12.9537 -8.3135 1.0811 6.1089 3.1590 -9.2678 -12.9537 -8.3135 1.0811 -2.7488 -8.4159 -1.0034 -15.3157 -41.0957 43.0418 7.1693 2.0172 -0.7532 -6.0190 -3453.0439 -976.6949 -207.1877 -155.8654 -205.9587 -27.5220 -0.7745 0.6992 0.2953 -830.8060 -695.8598 -205.1160 27.5054 0.4560 2.9995 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 0 0 194.12259999999992 AuxInfo=1/0/N:11,12,15,9,10,5,6,14,8,7,13,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:28OO1O1NC3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHH/rB:;;;;;s5s6;s4;s5s8;s6s8;s5;s6;s1s2s7;s3s4;s14;s9;s10;s11;s11;s11;s12;s12;s12;s4;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304978 0.000000 7.129833 7.775346 0.000000 6.497922 6.543326 2.350482 0.000000 2.914671 3.692585 4.277944 3.779699 0.000000 3.680645 2.977081 5.406186 3.733549 2.488069 0.000000 2.430400 2.456550 5.359763 4.263940 1.435713 1.438373 0.000000 5.098323 5.161099 2.994928 1.420885 2.458546 2.466711 2.844602 0.000000 4.300841 4.879811 2.921117 2.496515 1.413493 2.850501 2.461955 1.415407 0.000000 4.831501 4.364462 4.389501 2.424235 2.832969 1.407596 2.449774 1.418011 2.446123 0.000000 2.769932 4.242902 4.860051 4.994184 1.520339 3.909855 2.606764 3.818628 2.498445 4.351255 0.000000 4.255111 2.819446 6.824763 4.928226 3.904680 1.519233 2.601874 3.834065 4.368437 2.509340 5.207772 0.000000 1.409695 1.258956 6.762932 5.750188 2.560994 2.505384 1.488037 4.331901 3.841845 3.794445 3.074522 2.963666 0.000000 7.341302 7.664612 1.264765 1.400481 4.490777 4.999362 5.291086 2.545813 3.080139 3.772159 5.408155 6.280661 6.766844 0.000000 8.807070 8.992361 2.443048 2.464049 5.984159 6.192539 6.677639 3.846542 4.582721 4.848772 6.935615 7.317668 8.164756 1.527473 0.000000 4.985486 5.824405 2.199361 2.735483 2.177841 3.941271 3.455210 2.166098 1.090982 3.430139 2.679653 5.458748 4.733450 2.782286 4.300132 0.000000 5.780356 5.048072 4.893127 2.631467 3.930811 2.161101 3.442129 2.181401 3.440794 1.097862 5.448877 2.674606 4.664842 4.028603 4.800200 4.335334 0.000000 2.477986 4.421180 5.452396 5.605660 2.176115 4.338235 3.008225 4.431511 3.174969 4.880210 1.103226 5.530231 3.209739 6.016426 7.528867 3.344613 5.959291 0.000000 3.859325 5.288307 4.273141 4.906802 2.162436 4.642815 3.491066 3.963971 2.551768 4.801923 1.102497 6.044917 4.141314 5.034698 6.538350 2.266634 5.873381 1.792260 0.000000 2.595452 3.914935 5.707149 5.760086 2.189524 4.248863 2.880466 4.535053 3.307914 4.892237 1.103569 5.381585 2.930707 6.232244 7.749279 3.553301 5.973305 1.764589 1.790864 0.000000 5.302944 3.907552 6.951454 4.828262 4.651504 2.166560 3.496138 3.993985 4.833454 2.577295 6.058839 1.103538 4.043506 6.225427 7.068172 5.896084 2.270209 6.401104 6.807849 6.327592 0.000000 3.944843 2.616314 7.481532 5.688154 4.256031 2.187962 2.886227 4.540422 4.911615 3.303605 5.406017 1.104210 2.844056 7.008395 8.085101 5.989005 3.526966 5.517653 6.343076 5.575735 1.791194 0.000000 4.422691 2.522430 7.393974 5.561675 4.306935 2.175815 2.980201 4.455314 4.886280 3.203053 5.488658 1.103193 3.041831 6.888656 7.934531 5.956683 3.374602 5.913187 6.342853 5.448139 1.795662 1.759620 0.000000 7.085066 6.864702 3.222826 1.022508 4.531630 3.933279 4.756576 2.073131 3.372879 2.527183 5.855900 4.875593 6.207769 2.064010 2.526469 3.738520 2.282667 6.446996 5.860400 6.576249 4.549954 5.680590 5.522657 0.000000 9.278287 9.656778 2.748964 3.195607 6.514330 6.862887 7.279651 4.507065 5.120688 5.548877 7.369013 8.009475 8.755172 2.154321 1.103580 4.730510 5.528019 7.841847 6.919801 8.268023 7.761262 8.684168 8.713611 3.307161 0.000000 9.401913 9.553411 2.753924 3.190666 6.512715 6.853858 7.276496 4.502112 5.115976 5.542010 7.363454 7.998211 8.748609 2.154539 1.103626 4.722701 5.521569 8.052059 6.863635 8.095968 7.781610 8.834250 8.506944 3.299122 1.775610 0.000000 9.062081 9.007942 3.367028 2.575449 6.337235 6.102646 6.811822 3.986407 4.996195 4.702002 7.457608 7.045924 8.290188 2.221218 1.103896 4.935993 4.405968 8.049066 7.197034 8.240816 6.640628 7.840302 7.669953 2.183387 1.794623 1.794743 0.000000 0.996301 2.331124 8.113303 7.441915 3.875750 4.406237 3.269387 6.031431 5.272770 5.656145 3.637554 4.718702 1.955342 8.317227 9.777179 5.958572 6.548900 3.306511 4.701251 3.262269 5.792137 4.279492 4.741265 7.991291 10.264418 10.363087 10.005708 0.000000 1.2688768 0.3114260 0.2539686 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= 171 171 172 172 172 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6157 LenP2D= 20563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.24D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.135843892470 -706.061750236381 0.074093656089 -706.374199003350 -0.312448766969 -706.289075428945 0.085123574404 -706.486312447095 -0.197237018150 -706.524969501149 -0.038657054054 -706.526982843756 -0.002013342608 -706.527445258433 -0.000462414677 -706.527465988964 -0.000020730531 -706.527467454617 -0.000001465654 -706.527563855976 -0.000096401359 -706.527563992855 -0.000000136879 -706.527564045178 -0.000000052323 -706.527564114148 -0.000000068970 -706.527564134303 -0.000000020155 -706.527564135172 -0.000000000868 -706.527564135224 -0.000000000053 -706.527564135230 -0.000000000006 -706.527564135 18 7.042395063702e+02 -3.588453563781e+03 1.208708764734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 983040000 MDV= 861612679 LenX= 861612679 LenY= 861581262 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.54547672e-01 -1.44206254e+00 5.80562603e-01 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 8 8 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 0.000428469 -0.000181758 0.030851319 -0.021552769 0.003988235 -0.026373570 -0.013741787 0.050909358 -0.000191935 0.009324155 -0.001717357 0.000119173 0.006728074 0.009890939 -0.000318054 0.002913642 -0.017285161 -0.000265418 0.007484008 -0.001662406 0.003659974 0.007850513 0.009984541 0.000152587 -0.008227576 0.013354605 -0.000606026 0.001543892 -0.005120289 -0.000455428 -0.000585794 0.007393335 -0.000556924 -0.003104546 -0.006890630 -0.000415668 0.004733092 -0.001540319 -0.005368876 0.011350885 -0.044498471 0.000276017 0.005472290 -0.002869794 -0.000408491 0.009212461 0.000173722 0.000032426 0.000650705 -0.006378780 -0.000041487 -0.006627939 0.002995868 0.003985889 0.004283967 0.001649628 0.000154601 -0.006666228 0.002743242 -0.003557014 0.002871315 -0.003834371 0.000124355 -0.007252609 -0.000498741 0.003874652 -0.007142907 -0.000299736 -0.003467508 0.004085489 -0.002876034 -0.000042254 0.003617978 -0.006161153 0.005143728 0.001810924 0.002708194 0.000069094 0.003574196 -0.006561843 -0.004713990 -0.013033902 0.002585178 -0.001661175 0.050909358 0.010394798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -706.545478507474 -706.545546353586 -0.000067846112 -706.545544842651 0.000001510936 -706.545666686259 -0.000121843608 -706.545666427956 0.000000258303 -706.545666878340 -0.000000450384 -706.545666941630 -0.000000063290 -706.545666964847 -0.000000023217 -706.545666965161 -0.000000000314 -706.545666965335 -0.000000000173 -706.545666965361 -0.000000000026 -706.545666965345 0.000000000016 -706.545666965 12 7.031777124178e+02 -3.555682890305e+03 1.193045791770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 983040000 MDV= 861612679 LenX= 861612679 LenY= 861581262 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -18.804420 -18.759565 -18.747700 -14.056802 -10.033432 -10.020134 -9.966577 -9.933144 -9.930401 -9.925050 -9.915389 -9.913909 -9.901717 -9.889284 -9.884611 -1.010557 -0.962383 -0.926807 -0.875988 -0.790789 -0.718334 -0.716812 -0.676506 -0.644174 -0.624297 -0.599703 -0.559019 -0.544651 -0.509510 -0.483479 -0.470328 -0.440155 -0.425853 -0.416193 -0.411145 -0.391932 -0.383280 -0.378377 -0.369527 -0.367504 -0.362426 -0.359656 -0.353969 -0.353129 -0.346017 -0.330451 -0.313696 -0.309676 -0.308767 -0.271689 -0.265734 -0.228972 -0.222436 -0.213927 -0.207303 -0.084974 -0.040291 -0.037431 0.006878 0.034774 0.045121 0.083037 0.097922 0.102441 0.108224 0.111666 0.121547 0.133975 0.139373 0.146964 0.157705 0.161375 0.170680 0.173111 0.177803 0.179620 0.183650 0.203895 0.208554 0.222274 0.237244 0.239375 0.242554 0.253392 0.259305 0.263112 0.264361 0.276626 0.280222 0.296181 0.309881 0.315741 0.321456 0.329992 0.337481 0.346597 0.370090 0.376862 0.382028 0.383544 0.385919 0.390057 0.399696 0.418753 0.428665 0.442881 0.443859 0.453768 0.465231 0.482281 0.487627 0.500575 0.515037 0.548452 0.557540 0.589821 0.594951 0.618814 0.623085 0.638810 0.644634 0.682076 0.686437 0.726792 0.747817 0.761769 0.768472 0.788742 0.790370 0.810345 0.820387 0.851876 0.871437 0.904419 0.906558 0.929883 0.937070 0.969474 0.977721 1.001663 1.010542 1.045106 1.076292 1.080325 1.098649 1.104271 1.114646 1.138981 1.151262 1.164693 1.184525 1.218547 1.226716 1.325883 1.331034 1.359911 1.383010 1.448893 1.592246 1.675782 1.727377 22.278134 22.398420 22.507709 22.577930 22.598626 22.601429 22.641855 22.646654 22.686313 22.727183 22.802476 31.478886 41.461006 41.534280 41.556606 29.116069 29.116943 29.117378 22.044708 15.956321 15.958862 15.956200 15.955619 15.955550 15.953693 15.955124 15.953181 15.952740 15.955471 15.955344 2.496104 2.455503 2.850764 2.111624 1.548547 1.581625 1.568875 1.551005 1.504021 1.472241 1.620574 1.790980 1.563273 1.604170 1.512675 1.471491 1.547319 1.427284 1.127491 2.144937 1.364622 1.442924 1.286003 1.279683 1.402297 1.119728 1.328100 1.239765 1.973425 1.753277 1.289103 1.597920 1.514675 1.500587 1.916614 2.067715 2.420659 1.193282 2.376730 1.668043 1.901395 1.480419 2.123904 1.996138 1.247665 1.552995 1.344517 1.781140 1.262004 1.261046 1.087014 1.528585 1.333138 1.367773 1.500182 0.966409 1.990059 1.069392 1.053537 1.170269 1.198460 1.518267 2.016912 1.657446 1.421715 1.353405 1.661963 1.367393 1.435742 1.496503 1.549321 1.515202 1.288605 1.487339 1.391790 1.587014 1.441692 1.452129 1.601090 1.714190 1.825552 2.316283 2.623562 2.007374 2.008711 1.957174 2.115031 1.852508 1.784558 1.787711 1.842324 1.699375 2.620568 2.319306 2.296464 2.010079 3.070233 2.377016 2.277529 1.728491 3.103294 2.064375 2.738314 2.180720 3.062704 2.310530 2.485678 2.460144 2.203024 2.517577 2.445810 2.629611 2.521321 2.586570 3.017791 2.794251 2.576566 2.817286 2.990490 3.027156 2.746423 2.979854 2.913961 2.879248 2.948806 2.751006 2.528528 2.770576 2.711607 2.592394 2.754421 2.841282 2.620850 2.806480 2.944416 2.824510 2.754353 2.938139 2.732674 2.835542 2.687962 3.365342 3.509686 4.800607 5.002831 5.272610 57.412552 57.406350 57.402382 57.405000 57.408966 57.393900 57.392738 57.391260 57.397132 57.397326 57.385621 80.072472 105.854553 105.846587 105.840844 7.031777124178D+02 PT6236.700S Mon Jan 8 23:46:56 2018 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 27 28 O O 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 -0.385429 -0.217394 -0.222307 -0.455629 0.391314 0.411565 0.152138 0.575804 -0.644124 -0.759045 -0.837500 -0.836662 -0.016700 0.212472 -0.815586 0.319543 0.237008 0.238928 0.245923 0.248589 0.232143 0.242022 0.251789 0.312910 0.237301 0.268570 0.235011 0.377346 0.00000 -10.02013 -9.96658 -9.93314 -9.93040 -9.92505 -9.91539 -9.91391 -9.90172 -9.88928 -9.88461 -1.01056 -0.96238 -0.92681 -0.87599 -0.79079 -0.71833 -0.71681 -0.67651 -0.64417 -0.62430 -0.59970 -0.55902 -0.54465 -0.50951 -0.48348 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S 1.13238 0.85935 0.95356 0.89913 1.05935 1.16701 1.21414 0.27993 0.39857 0.46432 1.13253 0.85916 0.97326 0.86809 1.18537 1.12649 1.06409 0.33230 0.35207 0.36079 1.13252 0.85920 0.97351 0.86266 1.32411 1.03487 1.01980 0.44407 0.21642 0.38088 1.15917 0.83109 0.82734 0.74084 0.97071 0.98847 1.15461 0.12970 0.17229 0.48513 1.17445 0.81381 0.75902 0.42388 0.92015 0.90883 0.72599 -0.17349 -0.17992 0.20001 1.17445 0.81385 0.75968 0.40381 0.91906 0.90676 0.73278 -0.10192 -0.20531 0.18613 1.17428 0.81389 0.74181 0.51245 0.86788 0.91442 0.84286 -0.01732 -0.09639 0.23333 1.17441 0.81401 0.76959 0.29240 0.81401 0.96308 0.78979 -0.09863 -0.25260 0.18851 1.17432 0.81395 0.74724 0.58957 0.93140 0.92445 0.78296 0.13420 0.24567 0.24461 1.17430 0.81401 0.74280 0.58283 0.91699 0.91171 0.81370 0.25827 0.22514 0.27780 1.17418 0.81427 0.72410 0.73109 0.94212 0.85855 0.93477 0.21926 0.16083 0.23816 1.17418 0.81429 0.72372 0.73186 0.92497 0.87269 0.93831 0.19376 0.18049 0.24668 1.17465 0.81374 0.80101 0.30170 0.92460 0.76297 0.74653 0.15058 0.12236 0.14057 1.17458 0.81418 0.79530 0.24295 0.88520 0.85352 0.72791 0.08502 0.03900 0.15892 1.17419 0.81432 0.72639 0.71928 0.88335 0.91304 0.94188 0.16855 0.19447 0.24544 0.50579 0.17846 0.51591 0.25565 0.50556 0.23712 0.51329 0.25502 0.50834 0.26518 0.51408 0.27188 0.50686 0.25698 0.50420 0.23219 0.49687 0.19596 0.50319 0.23598 0.50319 0.23614 0.51114 0.27514 0.47307 0.14931 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 27 28 O O 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 -0.427750 -0.254160 -0.248035 -0.459330 0.427272 0.410703 0.012802 0.545430 -0.588369 -0.717545 -0.797342 -0.800966 0.061298 0.223432 -0.780919 0.315752 0.228438 0.257311 0.231690 0.226480 0.214038 0.236152 0.263611 0.307167 0.260828 0.260673 0.213721 0.377616 0.00000 7.57670568e-01 -1.11201659e+00 1.43111744e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9258 -2.8265 0.3638 3.4395 -80.4966 -83.0615 -91.5364 -19.5017 -5.4109 -0.8864 4.5349 1.9700 -6.5049 -19.5017 -5.4109 -0.8864 39.3341 -5.3404 -9.3955 -12.4699 -10.4252 18.1756 2.3916 5.5732 -5.1570 2.0752 -3636.6637 -1084.2268 -149.1740 -343.9267 -137.0577 -36.6331 -55.4458 7.1030 -58.8603 -872.8015 -694.1231 -218.0706 -31.4052 -3.5509 7.6629 0 -706.545667 4.563E-9 1.524E-5 3.3715809,1.464662,-4.8362429,-14.4990272,-4.0228604,-0.6590317 C01[X(C11H13N1O3)] 0.7576706 -1.1120166 0.1431117 @ -0.000008301 -0.000005220 -0.000000086 -0.000022385 -0.000013861 -0.000013563 -0.000013450 -0.000025468 -0.000023446 -0.000009144 -0.000011610 -0.000004924 0.000007676 -0.000031387 0.000006154 0.000011369 -0.000011152 0.000007978 0.000002320 0.000015105 -0.000014081 0.000022133 0.000009161 -0.000001430 0.000006122 0.000000081 -0.000010111 -0.000015394 0.000007985 0.000012748 -0.000003038 0.000025955 0.000039511 -0.000004458 -0.000008251 -0.000013259 0.000024538 0.000013050 0.000028821 0.000007792 0.000046526 0.000058033 0.000031756 0.000014459 0.000000653 -0.000006376 0.000003008 0.000001845 0.000000935 -0.000001243 -0.000007355 0.000008881 -0.000004980 -0.000013319 -0.000001503 0.000002916 -0.000016243 0.000002715 0.000001355 -0.000023897 -0.000002533 0.000001738 0.000001910 0.000001800 0.000000988 0.000007004 -0.000003558 0.000003859 0.000003814 0.000008072 -0.000013596 -0.000006277 -0.000010182 -0.000004817 0.000004583 -0.000009966 -0.000016587 -0.000013092 -0.000020894 -0.000000063 -0.000013378 -0.000004928 0.000002050 0.000001405 194.12259999999992 AuxInfo=1/0/N:11,12,15,9,10,5,6,14,8,7,13,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:28OO1O1NC3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHH/rB:;;;;;s5s6;s4;s5s8;s6s8;s5;s6;s1s2s7;s3s4;s14;s9;s10;s11;s11;s11;s12;s12;s12;s4;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000226601 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:11,12,15,9,10,5,6,14,8,7,13,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:28OO1O1NC3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHH/rB:;;;;;s5s6;s4;s5s8;s6s8;s5;s6;s1s2s7;s3s4;s14;s9;s10;s11;s11;s11;s12;s12;s12;s4;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5708.inp" -scrdir="/scratch/" chk=000226601-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226601 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 16 16 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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| 0.000087 0.000028 0.016875 0.004617 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.107841e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.9137360175 176 412 176 55 55 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 28 28 28 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 0 0 194.12259999999992 AuxInfo=1/0/N:11,12,15,9,10,5,6,14,8,7,13,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:28OO1O1NC3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHH/rB:;;;;;s5s6;s4;s5s8;s6s8;s5;s6;s1s2s7;s3s4;s14;s9;s10;s11;s11;s11;s12;s12;s12;s4;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304978 0.000000 7.129832 7.775345 0.000000 6.497921 6.543326 2.350481 0.000000 2.914671 3.692585 4.277944 3.779699 0.000000 3.680645 2.977081 5.406186 3.733549 2.488069 0.000000 2.430400 2.456550 5.359763 4.263940 1.435713 1.438373 0.000000 5.098322 5.161098 2.994928 1.420886 2.458545 2.466712 2.844601 0.000000 4.300840 4.879810 2.921117 2.496515 1.413493 2.850501 2.461955 1.415407 0.000000 4.831501 4.364462 4.389501 2.424235 2.832969 1.407596 2.449774 1.418012 2.446124 0.000000 2.769933 4.242902 4.860050 4.994184 1.520340 3.909856 2.606764 3.818627 2.498444 4.351256 0.000000 4.255111 2.819446 6.824762 4.928226 3.904680 1.519232 2.601874 3.834065 4.368436 2.509340 5.207772 0.000000 1.409696 1.258955 6.762932 5.750188 2.560994 2.505384 1.488037 4.331901 3.841844 3.794445 3.074523 2.963666 0.000000 7.341302 7.664612 1.264766 1.400481 4.490778 4.999363 5.291086 2.545813 3.080139 3.772159 5.408155 6.280660 6.766844 0.000000 8.807070 8.992361 2.443048 2.464049 5.984159 6.192539 6.677638 3.846542 4.582721 4.848772 6.935614 7.317668 8.164756 1.527473 0.000000 4.985486 5.824405 2.199361 2.735483 2.177842 3.941272 3.455211 2.166098 1.090983 3.430140 2.679653 5.458748 4.733450 2.782286 4.300132 0.000000 5.780356 5.048072 4.893127 2.631466 3.930811 2.161101 3.442129 2.181400 3.440794 1.097861 5.448877 2.674606 4.664842 4.028602 4.800200 4.335334 0.000000 2.477986 4.421180 5.452396 5.605660 2.176115 4.338236 3.008225 4.431511 3.174969 4.880210 1.103227 5.530231 3.209739 6.016426 7.528868 3.344614 5.959290 0.000000 3.859326 5.288306 4.273140 4.906802 2.162437 4.642815 3.491066 3.963971 2.551767 4.801923 1.102497 6.044917 4.141314 5.034698 6.538350 2.266634 5.873381 1.792260 0.000000 2.595452 3.914935 5.707148 5.760086 2.189524 4.248863 2.880466 4.535052 3.307914 4.892237 1.103569 5.381585 2.930708 6.232244 7.749279 3.553301 5.973305 1.764589 1.790864 0.000000 5.302944 3.907551 6.951453 4.828262 4.651503 2.166559 3.496138 3.993985 4.833454 2.577295 6.058839 1.103538 4.043505 6.225427 7.068172 5.896084 2.270210 6.401103 6.807848 6.327592 0.000000 3.944843 2.616314 7.481532 5.688153 4.256030 2.187961 2.886227 4.540421 4.911615 3.303604 5.406017 1.104210 2.844056 7.008395 8.085100 5.989005 3.526966 5.517652 6.343076 5.575735 1.791194 0.000000 4.422690 2.522430 7.393974 5.561675 4.306934 2.175814 2.980201 4.455314 4.886280 3.203053 5.488658 1.103193 3.041831 6.888656 7.934531 5.956684 3.374603 5.913186 6.342853 5.448139 1.795662 1.759620 0.000000 7.085065 6.864702 3.222825 1.022507 4.531629 3.933279 4.756576 2.073131 3.372879 2.527183 5.855899 4.875593 6.207769 2.064009 2.526469 3.738520 2.282667 6.446996 5.860400 6.576249 4.549955 5.680590 5.522657 0.000000 9.278287 9.656778 2.748964 3.195607 6.514330 6.862888 7.279651 4.507066 5.120688 5.548878 7.369013 8.009475 8.755172 2.154321 1.103581 4.730511 5.528019 7.841847 6.919801 8.268023 7.761262 8.684168 8.713612 3.307162 0.000000 9.401912 9.553410 2.753924 3.190665 6.512715 6.853858 7.276496 4.502112 5.115976 5.542009 7.363453 7.998210 8.748609 2.154538 1.103626 4.722701 5.521568 8.052059 6.863634 8.095968 7.781610 8.834249 8.506944 3.299121 1.775610 0.000000 9.062081 9.007941 3.367028 2.575449 6.337236 6.102646 6.811822 3.986407 4.996195 4.702002 7.457608 7.045924 8.290188 2.221218 1.103896 4.935993 4.405968 8.049066 7.197034 8.240815 6.640628 7.840302 7.669954 2.183387 1.794624 1.794742 0.000000 0.996301 2.331124 8.113302 7.441915 3.875749 4.406237 3.269387 6.031430 5.272769 5.656145 3.637554 4.718702 1.955342 8.317226 9.777179 5.958572 6.548900 3.306510 4.701250 3.262269 5.792137 4.279492 4.741265 7.991291 10.264418 10.363087 10.005707 0.000000 C11H13NO3 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 0 0 194.12259999999992 AuxInfo=1/0/N:11,12,15,9,10,5,6,14,8,7,13,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:28OO1O1NC3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHH/rB:;;;;;s5s6;s4;s5s8;s6s8;s5;s6;s1s2s7;s3s4;s14;s9;s10;s11;s11;s11;s12;s12;s12;s4;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2688768 0.3114260 0.2539686 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= 6786 NPrTT= 34807 LenC2= 6157 LenP2D= 20563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.24D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.160129956126 -706.007918677630 0.152211278496 -706.378025027519 -0.370106349889 -706.437220038461 -0.059195010942 -706.533714612309 -0.096494573848 -706.542852503605 -0.009137891296 -706.545216639017 -0.002364135412 -706.545424219892 -0.000207580875 -706.545453783112 -0.000029563220 -706.545456401912 -0.000002618800 -706.545657979492 -0.000201577580 -706.545658138836 -0.000000159345 -706.545658150125 -0.000000011288 -706.545658236311 -0.000000086187 -706.545658255508 -0.000000019197 -706.545658256375 -0.000000000867 -706.545658256466 -0.000000000091 -706.545658256487 -0.000000000021 -706.545658256496 -0.000000000009 -706.545658256 19 7.031777771855e+02 -3.555683150199e+03 1.193045978740e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094545. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.65D-15 1.15D-09 XBig12= 5.35D+02 1.90D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.65D-15 1.15D-09 XBig12= 1.46D+02 2.72D+00. 84 vectors produced by pass 2 Test12= 7.65D-15 1.15D-09 XBig12= 6.20D-01 8.90D-02. 84 vectors produced by pass 3 Test12= 7.65D-15 1.15D-09 XBig12= 3.21D-04 1.40D-03. 58 vectors produced by pass 4 Test12= 7.65D-15 1.15D-09 XBig12= 3.84D-08 1.77D-05. 12 vectors produced by pass 5 Test12= 7.65D-15 1.15D-09 XBig12= 2.54D-12 1.92D-07. 3 vectors produced by pass 6 Test12= 7.65D-15 1.15D-09 XBig12= 1.13D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 409 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.951 1.467 148.378 -1.139 -1.003 71.982 398.490 20.595 305.385 -8.669 -9.071 117.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1353.800S Mon Jan 8 23:52:51 2018 -18.80442 -18.75956 -18.74770 -14.05680 -10.03343 -10.02013 -9.96657 -9.93314 -9.93040 -9.92505 -9.91539 -9.91391 -9.90171 -9.88928 -9.88461 -1.01055 -0.96238 -0.92680 -0.87599 -0.79079 -0.71833 -0.71681 -0.67651 -0.64417 -0.62430 -0.59970 -0.55902 -0.54465 -0.50951 -0.48348 -0.47033 -0.44015 -0.42585 -0.41619 -0.41114 -0.39193 -0.38328 -0.37838 -0.36952 -0.36750 -0.36243 -0.35966 -0.35397 -0.35313 -0.34602 -0.33045 -0.31370 -0.30968 -0.30877 -0.27169 -0.26573 -0.22897 -0.22243 -0.21392 -0.20730 -0.08497 -0.04029 -0.03743 0.00689 0.03478 0.04513 0.08304 0.09793 0.10244 0.10822 0.11167 0.12155 0.13398 0.13938 0.14697 0.15770 0.16139 0.17069 0.17313 0.17781 0.17963 0.18368 0.20390 0.20856 0.22230 0.23725 0.23940 0.24258 0.25340 0.25932 0.26311 0.26436 0.27665 0.28021 0.29619 0.30990 0.31575 0.32146 0.32998 0.33752 0.34661 0.37009 0.37687 0.38202 0.38355 0.38592 0.39008 0.39972 0.41877 0.42866 0.44290 0.44384 0.45378 0.46524 0.48230 0.48762 0.50058 0.51504 0.54845 0.55752 0.58983 0.59496 0.61881 0.62309 0.63881 0.64463 0.68206 0.68644 0.72680 0.74782 0.76177 0.76847 0.78873 0.79037 0.81037 0.82039 0.85189 0.87143 0.90442 0.90656 0.92989 0.93707 0.96949 0.97773 1.00167 1.01054 1.04510 1.07629 1.08033 1.09865 1.10428 1.11464 1.13898 1.15127 1.16467 1.18453 1.21855 1.22674 1.32589 1.33104 1.35991 1.38301 1.44889 1.59226 1.67579 1.72736 22.27814 22.39842 22.50772 22.57793 22.59863 22.60143 22.64185 22.64665 22.68631 22.72719 22.80248 31.47889 41.46101 41.53428 41.55662 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 27 28 O O 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 -0.427797 -0.254201 -0.248055 -0.459371 0.427279 0.410622 0.012852 0.545468 -0.588294 -0.717580 -0.797344 -0.800960 0.061372 0.223474 -0.780936 0.315721 0.228441 0.257316 0.231681 0.226470 0.214044 0.236164 0.263618 0.307174 0.260828 0.260680 0.213725 0.377611 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N C C C C C C C C C C C -0.050186 -0.254201 -0.248055 -0.152197 0.427279 0.410622 0.012852 0.545468 -0.272574 -0.489140 -0.081877 -0.087134 0.061372 0.223474 -0.045704 0.00000 -7.67011331e-01 1.07816549e+00 2.83377342e-01 2.25951138e+02 1.46730120e+00 1.48378313e+02 -1.13888730e+00 -1.00310185e+00 7.19823642e+01 -9.8337 -0.7298 -0.0008 -0.0005 0.0003 7.7667 34.3615 49.9062 51.8829 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 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|A|A|A|A|A|A 34.3434 49.8997 51.8813 61.2232 104.5181 120.8799 175.0955 179.4928 209.1744 226.8944 236.2892 267.1263 287.3972 300.1408 324.1405 391.9361 414.8841 516.3071 531.7578 534.9282 541.9081 551.4884 581.4450 595.1363 628.1618 665.8327 667.5662 701.4497 741.6062 779.8922 871.3577 901.0106 930.5522 964.7953 977.6637 992.3665 998.4452 1040.0762 1046.4763 1049.7415 1051.0905 1056.2341 1137.8602 1193.9631 1234.5439 1254.2741 1301.1412 1317.4378 1370.7962 1387.4489 1395.5956 1404.5404 1412.5650 1443.0099 1448.5760 1458.8865 1464.7002 1469.6732 1474.4770 1487.2031 1505.4351 1583.5372 1615.8241 1624.1919 1630.5486 2993.5356 2996.1408 2998.5523 3081.0212 3085.3071 3091.4835 3098.2794 3099.0850 3099.0932 3111.0154 3191.3141 3504.3416 3531.6971 1.2053 10.6152 3.6326 4.1215 3.3299 4.8469 1.1076 1.1325 3.1486 2.5753 5.4321 4.9827 4.5138 4.6602 3.0171 4.4171 4.4121 4.4321 3.3775 3.8498 4.1737 3.2132 3.1400 1.7179 1.9111 1.4708 3.6500 3.2488 4.9261 4.3821 1.5254 4.8249 1.3781 2.5527 4.1476 2.2111 2.4415 1.6361 1.6003 1.7477 1.6484 1.7818 2.5108 1.5265 2.3341 1.4989 2.5631 4.7386 7.2011 1.3755 1.7331 1.2168 1.4385 1.7623 1.0451 1.0855 1.0951 1.0958 1.1294 1.5307 2.3861 5.5992 5.2828 7.2856 5.3379 1.0367 1.0363 1.0364 1.0970 1.0968 1.1003 1.1007 1.1005 1.0984 1.0914 1.0929 1.0637 1.0764 0.0008 0.0156 0.0058 0.0091 0.0214 0.0417 0.0200 0.0215 0.0812 0.0781 0.1787 0.2095 0.2197 0.2473 0.1868 0.3998 0.4475 0.6961 0.5627 0.6491 0.7221 0.5758 0.6255 0.3585 0.4443 0.3842 0.9584 0.9418 1.5963 1.5704 0.6824 2.3078 0.7031 1.4000 2.3358 1.2829 1.4340 1.0428 1.0325 1.1347 1.0730 1.1712 1.9153 1.2821 2.0959 1.3893 2.5566 4.8457 7.9725 1.5600 1.9888 1.4143 1.6912 2.1621 1.2921 1.3612 1.3842 1.3945 1.4466 1.9948 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