Gaussian 09 GINC-KIMIK2065 CBGUSER 000254141 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 218.1885999999999 0 1 AuxInfo=1/0/N:18,16,17,11,13,14,15,7,8,12,5,9,6,10,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s2;s3;s4;;s7;s9s10;s8s11;s10;s10;s14;s15;s16s17;s5;s6;s7;s8;s9;s12;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31876.inp" -scrdir="/scratch/" chk=000254141.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254141 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 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 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 R29 R30 R31 R32 R33 1 1 2 2 2 3 4 4 5 5 6 7 7 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 3 4 3 5 7 8 6 9 6 19 20 11 21 13 22 12 23 12 14 15 13 25 24 26 16 27 17 28 18 29 18 30 31 1.3893 1.3386 1.4241 1.4301 1.4281 1.4348 1.4433 1.473 1.3696 1.0903 1.0872 1.3727 1.0891 1.371 1.0908 1.3424 1.0926 1.4716 1.4047 1.4062 1.4274 1.0889 1.0986 1.0899 1.3974 1.0887 1.3962 1.0891 1.3981 1.0888 1.3993 1.0889 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 3 3 3 5 1 1 2 1 1 6 2 2 6 4 4 5 2 2 11 3 3 13 4 4 12 12 12 14 7 7 13 9 9 10 8 8 11 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 7 7 2 8 8 6 9 9 6 19 19 5 20 20 11 21 21 13 22 22 12 23 23 14 15 15 13 25 25 10 24 24 11 26 26 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 118.8661 117.7748 119.0751 123.1501 121.9858 118.3582 119.656 122.1198 119.1369 118.7433 119.8638 118.9309 121.2054 119.3897 119.1572 121.453 120.2245 118.7262 121.0493 119.6546 118.213 122.1324 123.6105 115.0237 121.3636 121.2341 119.2473 119.5153 120.5963 120.8445 118.5592 123.5465 121.0608 115.3901 120.7934 120.6764 118.5303 120.093 119.9246 119.9793 120.0918 119.917 119.9898 120.2134 119.8174 119.9692 120.2063 119.8573 119.9363 119.8773 120.0892 120.0333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 4 4 3 3 5 5 7 7 3 3 7 7 3 3 5 5 1 1 2 2 1 1 9 9 1 1 6 6 2 2 19 19 2 2 21 21 3 3 22 22 4 4 23 23 14 14 15 15 12 12 15 15 12 12 14 14 7 7 25 25 10 10 27 27 10 10 28 28 14 14 29 29 15 15 30 30 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 4 4 3 3 3 3 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 6 6 6 6 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 2 8 6 9 1 8 1 8 6 19 6 19 11 21 11 21 13 22 13 22 5 20 5 20 12 23 12 23 4 20 4 20 13 25 13 25 11 26 11 26 10 24 10 24 9 24 9 24 16 27 16 27 17 28 17 28 8 26 8 26 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 0.0313 -179.9571 -0.0492 179.9588 0.0084 179.9968 179.9995 -0.0122 -0.0308 179.9586 179.9786 -0.032 0.0059 -179.994 179.9964 -0.0035 179.9978 0.0195 0.009 -179.9693 0.0269 -179.9016 -179.9811 0.0905 1.2251 -179.3105 -178.7672 0.6972 0.0145 179.9413 -179.9747 -0.0479 0.0038 179.9991 -179.9963 -0.0009 0.0006 -179.9935 179.9781 -0.0161 179.7438 0.3515 0.3122 -179.0801 42.3742 -138.202 -138.2852 41.1386 179.5885 0.2336 0.2497 -179.1052 -179.962 0.4578 -0.6099 179.8099 -0.0072 179.9871 179.9974 -0.0084 0.1946 -179.786 179.5491 -0.4314 0.5275 -179.6071 -179.8926 -0.0272 -0.2807 179.8433 179.6998 -0.1762 -0.081 179.7951 -179.9464 -0.0703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 7705 LenP2D= 25330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.18D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.01108 0.01629 0.01692 0.01704 0.01738 0.01762 0.01863 0.01882 0.01935 0.01945 0.01991 0.02027 0.02055 0.02078 0.02085 0.02094 0.02103 0.02113 0.02117 0.02124 0.02129 0.02168 0.02192 0.02275 0.02330 0.02410 0.02776 0.13973 0.15332 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16016 0.16103 0.16136 0.19864 0.21989 0.22000 0.22019 0.22230 0.22374 0.22689 0.23274 0.23851 0.24571 0.24939 0.25023 0.25493 0.33814 0.34377 0.34722 0.34741 0.34793 0.34835 0.34916 0.34928 0.34941 0.34945 0.35006 0.35076 0.35117 0.35342 0.35507 0.36333 0.38502 0.38978 0.39805 0.40295 0.41443 0.41513 0.41800 0.44463 0.44979 0.45734 0.46289 0.47331 0.48594 0.50053 0.51720 0.54245 0.56459 RFO step: Lambda=-1.38373685D-08. 1 2 0.00033669 0.00000007 0.00000031 0.00000031 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 R29 R30 R31 R32 R33 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 A47 A48 A49 A50 A51 A52 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.61297 2.57029 2.74457 2.70952 2.70360 2.71013 2.72928 2.77959 2.62960 2.07187 2.06995 2.64125 2.07306 2.63957 2.06805 2.58916 2.07500 2.77567 2.69718 2.69452 2.70765 2.07014 2.07689 2.07053 2.66059 2.07065 2.66493 2.07303 2.67831 2.07107 2.67225 2.07052 2.07043 2.07079 2.04496 2.08501 2.15321 2.14257 2.06659 2.07402 2.12707 2.07660 2.07952 2.08756 2.08650 2.10913 2.09342 2.07910 2.11066 2.10170 2.07854 2.10295 2.10225 2.05279 2.12815 2.15788 2.01689 2.10841 2.15603 2.06893 2.05823 2.09825 2.09810 2.08684 2.22214 2.02345 2.03759 2.10514 2.09413 2.08391 2.10959 2.09261 2.08099 2.11604 2.07471 2.09243 2.10176 2.09062 2.09081 2.09534 2.09258 2.09527 2.08541 2.09792 2.09986 0.00006 -3.14157 0.00028 3.14155 -0.00027 3.14136 3.14132 -0.00023 0.00013 -3.14140 -3.14146 0.00020 0.00012 -3.14148 -3.14148 0.00011 -3.14134 0.00012 0.00021 -3.14151 -0.00041 3.14116 3.14150 -0.00011 0.00114 -3.14061 -3.14076 0.00068 0.00019 -3.14139 -3.14147 0.00014 0.00002 3.14153 -3.14157 -0.00006 -0.00008 3.14149 -3.14153 0.00004 3.14148 0.00015 0.00005 -3.14128 -0.00054 3.14078 3.14118 -0.00068 -3.14157 0.00016 -0.00011 -3.14157 -3.14152 -0.00002 0.00019 -3.14149 -0.00004 3.14157 -3.14155 0.00006 0.00001 -3.14155 3.14147 -0.00009 -0.00018 -3.14155 3.14150 0.00013 0.00001 -3.14155 3.14157 0.00001 0.00008 -3.14155 3.14145 -0.00018 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00004 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00006 0.00005 0.00018 0.00002 0.00005 0.00001 0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 0.00002 -0.00004 -0.00001 -0.00006 0.00002 -0.00019 -0.00011 -0.00020 0.00000 -0.00007 0.00013 0.00005 -0.00004 0.00005 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00001 0.00000 0.00026 0.00005 0.00005 -0.00016 -0.00024 -0.00002 -0.00029 -0.00008 0.00003 -0.00001 0.00009 0.00005 -0.00005 0.00004 -0.00010 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00006 0.00004 -0.00002 0.00008 0.00008 0.00007 0.00000 -0.00002 0.00004 0.00011 -0.00007 0.00001 -0.00005 -0.00012 -0.00003 -0.00011 0.00007 0.00001 -0.00001 0.00002 -0.00002 -0.00004 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00005 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00003 0.00000 0.00004 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00013 -0.00012 -0.00003 0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00006 -0.00001 0.00007 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00004 0.00010 0.00013 -0.00023 0.00022 0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00007 0.00001 -0.00004 0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00024 0.00023 -0.00022 -0.00023 -0.00001 -0.00013 0.00043 0.00031 -0.00010 -0.00009 -0.00006 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00016 -0.00021 -0.00003 -0.00008 -0.00009 -0.00003 -0.00010 -0.00005 -0.00004 -0.00011 -0.00002 -0.00009 0.00003 -0.00001 0.00002 -0.00003 -0.00002 0.00001 -0.00004 0.00000 0.00002 -0.00016 0.00008 -0.00009 0.00000 -0.00008 0.00004 -0.00004 0.00000 -0.00017 0.00017 0.00001 0.00000 0.00016 0.00007 0.00024 0.00007 -0.00002 -0.00003 0.00002 -0.00001 -0.00004 0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00010 -0.00011 -0.00006 0.00005 0.00002 0.00001 -0.00002 0.00001 -0.00010 0.00003 0.00007 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00007 0.00007 -0.00018 0.00040 0.00005 0.00005 0.00001 0.00001 -0.00005 -0.00009 -0.00001 -0.00006 0.00000 0.00002 -0.00004 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00018 0.00025 -0.00040 -0.00033 -0.00021 -0.00013 0.00036 0.00044 -0.00005 -0.00013 -0.00001 -0.00009 0.00000 0.00002 -0.00002 0.00000 0.00004 0.00002 0.00000 -0.00002 0.00010 -0.00017 0.00002 -0.00025 -0.00032 -0.00005 -0.00040 -0.00012 -0.00001 -0.00012 0.00006 -0.00004 -0.00002 0.00003 -0.00009 -0.00004 -0.00003 -0.00001 -0.00004 -0.00002 -0.00004 -0.00011 0.00007 -0.00001 0.00008 -0.00001 0.00004 -0.00006 0.00003 -0.00006 0.00011 0.00002 -0.00005 0.00004 0.00004 0.00013 2.61304 2.57028 2.74455 2.70954 2.70359 2.71009 2.72931 2.77960 2.62958 2.07187 2.06994 2.64127 2.07306 2.63958 2.06805 2.58917 2.07500 2.77566 2.69718 2.69451 2.70762 2.07014 2.07690 2.07053 2.66059 2.07066 2.66494 2.07303 2.67830 2.07106 2.67225 2.07052 2.07042 2.07078 2.04498 2.08500 2.15320 2.14255 2.06658 2.07405 2.12708 2.07661 2.07949 2.08755 2.08648 2.10915 2.09342 2.07907 2.11070 2.10169 2.07856 2.10293 2.10224 2.05279 2.12815 2.15789 2.01699 2.10831 2.15596 2.06898 2.05825 2.09825 2.09808 2.08685 2.22204 2.02349 2.03766 2.10513 2.09412 2.08393 2.10958 2.09259 2.08102 2.11603 2.07473 2.09242 2.10176 2.09059 2.09083 2.09534 2.09259 2.09525 2.08541 2.09795 2.09983 0.00013 -3.14150 0.00010 -3.14123 -0.00022 3.14141 3.14134 -0.00022 0.00008 -3.14149 -3.14147 0.00014 0.00012 -3.14145 -3.14151 0.00010 -3.14138 0.00012 0.00018 -3.14151 -0.00023 3.14142 3.14110 -0.00044 0.00094 -3.14073 -3.14040 0.00112 0.00013 -3.14152 -3.14148 0.00005 0.00002 3.14155 -3.14159 -0.00006 -0.00004 3.14151 -3.14153 0.00002 3.14158 -0.00002 0.00007 -3.14153 -0.00087 3.14073 3.14078 -0.00081 -3.14158 0.00004 -0.00004 3.14158 -3.14154 0.00000 0.00010 -3.14153 -0.00007 3.14157 3.14159 0.00004 -0.00003 3.14152 3.14154 -0.00010 -0.00010 -3.14156 3.14154 0.00007 0.00004 3.14158 -3.14151 0.00003 0.00002 -3.14152 3.14149 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.001415 0.000337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.547371e-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 R29 R30 R31 R32 R33 1 1 2 2 2 3 4 4 5 5 6 7 7 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 3 4 3 5 7 8 6 9 6 19 20 11 21 13 22 12 23 12 14 15 13 25 24 26 16 27 17 28 18 29 18 30 31 1.3827 1.3601 1.4524 1.4338 1.4307 1.4341 1.4443 1.4709 1.3915 1.0964 1.0954 1.3977 1.097 1.3968 1.0944 1.3701 1.098 1.4688 1.4273 1.4259 1.4328 1.0955 1.099 1.0957 1.4079 1.0957 1.4102 1.097 1.4173 1.096 1.4141 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 A51 A52 3 3 3 5 1 1 2 1 1 6 2 2 6 4 4 5 2 2 11 3 3 13 4 4 12 12 12 14 7 7 13 9 9 10 8 8 11 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 7 7 2 8 8 6 9 9 6 19 19 5 20 20 11 21 21 13 22 22 12 23 23 14 15 15 13 25 25 10 24 24 11 26 26 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 118.6475 117.1676 119.4623 123.3701 122.7604 118.4067 118.8329 121.8719 118.9805 119.1476 119.6082 119.5477 120.8441 119.9443 119.1238 120.9319 120.4183 119.0915 120.4902 120.4502 117.616 121.9338 123.6374 115.5593 120.8033 123.5312 118.541 117.9278 120.2207 120.2123 119.567 127.3191 115.9353 116.7456 120.6156 119.985 119.3994 120.8706 119.8977 119.2318 121.2403 118.8723 119.8874 120.4217 119.7836 119.7946 120.0542 119.8959 120.0499 119.4854 120.2017 120.3129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 4 4 3 3 5 5 7 7 3 3 7 7 3 3 5 5 1 1 2 2 1 1 9 9 1 1 6 6 2 2 19 19 2 2 21 21 3 3 22 22 4 4 23 23 14 14 15 15 12 12 15 15 12 12 14 14 7 7 25 25 10 10 27 27 10 10 28 28 14 14 29 29 15 15 30 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 4 4 3 3 3 3 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 6 6 6 6 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 2 8 6 9 1 8 1 8 6 19 6 19 11 21 11 21 13 22 13 22 5 20 5 20 12 23 12 23 4 20 4 20 13 25 13 25 11 26 11 26 10 24 10 24 9 24 9 24 16 27 16 27 17 28 17 28 8 26 8 26 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 0.0035 -179.9986 0.016 -180.0022 -0.0152 179.9868 179.9846 -0.0133 0.0075 -179.9888 -179.9924 0.0113 0.0068 -179.9934 -179.9934 0.0064 -179.9858 0.0066 0.0122 -179.9954 -0.0236 179.9754 179.9947 -0.0064 0.0654 -179.9436 -179.9523 0.0387 0.0107 -179.9882 -179.993 0.0081 0.0011 179.9963 -179.9987 -0.0035 -0.0045 179.9942 -179.9966 0.0021 179.9933 0.0087 0.0028 -179.9819 -0.0311 179.9535 179.9764 -0.039 -179.9985 0.009 -0.006 180.0015 -179.9961 -0.0013 0.011 -179.9942 -0.0023 179.999 180.0024 0.0037 0.0004 180.0024 179.993 -0.005 -0.0103 -179.9978 179.9949 0.0075 0.0005 180.0027 -180.0015 0.0007 0.0044 -179.9978 179.9918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 218.1885999999999 AuxInfo=1/0/N:18,16,17,11,13,14,15,7,8,12,5,9,6,10,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s2;s3;s4;;s7;s9s10;s8s11;s10;s10;s14;s15;s16s17;s5;s6;s7;s8;s9;s12;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.460526 0.000000 1.389281 1.424099 0.000000 1.338558 2.790075 2.348908 0.000000 2.827785 1.430123 2.443653 2.428826 0.000000 2.435031 2.423151 2.776666 1.443331 1.369595 0.000000 3.746073 1.428076 2.458466 4.216242 2.513619 3.748337 0.000000 2.425351 2.471578 1.434795 3.648363 3.762145 4.211439 2.828006 0.000000 2.425200 4.262950 3.701360 1.473023 3.761437 2.509539 5.689257 4.849592 0.000000 4.339912 6.581366 5.729021 3.853022 6.230891 4.987254 7.980061 6.547851 2.480183 0.000000 4.200609 2.428455 2.811746 5.006229 3.754659 4.851048 1.372717 2.433310 6.444060 8.540471 0.000000 2.868425 5.139970 4.257438 2.482166 4.906142 3.761606 6.525898 5.113771 1.342439 1.471633 7.068978 0.000000 3.676552 2.818142 2.425874 4.773830 4.247117 5.037296 2.432400 1.371015 6.085710 7.899925 1.427426 6.453715 0.000000 5.214530 7.257140 6.572263 4.495503 6.705673 5.389049 8.673539 7.513196 3.059959 1.404659 9.356250 2.506501 8.833249 0.000000 5.168297 7.504197 6.528005 4.892094 7.283052 6.098093 8.861020 7.165570 3.635923 1.406247 9.298352 2.483032 8.527331 2.428349 0.000000 6.575455 8.645513 7.944949 5.872904 8.066995 6.732363 10.064394 8.845052 4.419144 2.427833 10.738610 3.783651 10.180484 1.397447 2.798184 0.000000 6.537977 8.851554 7.907451 6.178951 8.549100 7.307999 10.224281 8.552343 4.832604 2.428125 10.687298 3.767317 9.916612 2.798369 1.396209 2.421090 0.000000 7.144580 9.360431 8.533797 6.595162 8.896949 7.584241 10.769482 9.307586 5.151565 2.805310 11.344852 4.276787 10.670205 2.423605 2.423472 1.398091 1.399274 0.000000 3.918022 2.177737 3.431243 3.432335 1.090282 2.147517 2.749094 4.643092 4.654375 7.133697 4.112972 5.874321 4.895806 7.496907 8.219247 8.826600 9.443210 9.716383 0.000000 3.398107 3.422880 3.862742 2.189583 2.147501 1.087206 4.654458 5.297285 2.703116 5.037688 5.841421 4.044617 6.109703 5.205639 6.209260 6.466243 7.292988 7.406832 2.501787 0.000000 4.626380 2.172683 3.439053 4.869440 2.744278 4.104173 1.089089 3.917078 6.322375 8.710495 2.147708 7.287900 3.428404 9.307333 9.651876 10.691949 10.990254 11.464274 2.528974 4.837381 0.000000 2.623391 3.447307 2.174427 3.958285 4.616582 4.820063 3.918529 1.090764 4.911050 6.228444 3.437249 4.880833 2.158760 7.286226 6.693652 8.553605 8.056731 8.895423 5.576148 5.877985 5.007542 0.000000 3.369603 4.817663 4.521482 2.173733 4.009360 2.643686 6.233265 5.778510 1.092598 2.740122 7.142011 2.126664 6.944359 2.880571 3.967936 4.149786 4.961491 5.038385 4.716280 2.375001 6.718716 5.936966 0.000000 2.576499 5.023779 3.904298 2.739572 5.100750 4.165769 6.319416 4.485777 2.128563 2.181501 6.656228 1.098563 5.855328 3.367378 2.751688 4.542718 4.108821 4.841169 6.147992 4.683395 7.195445 4.067193 3.106711 0.000000 5.288722 3.424246 3.900213 6.078617 4.653677 5.836743 2.145380 3.402368 7.524348 9.628427 1.088859 8.157059 2.170079 10.440368 10.373309 11.824306 11.764269 12.432448 4.835994 6.784339 2.492711 4.319007 8.199124 7.728380 0.000000 4.565384 3.907624 3.424150 5.747428 5.336923 6.104647 3.403107 2.142995 6.990555 8.632209 2.170645 7.222625 1.089941 9.621439 9.157387 10.938389 10.533783 11.353693 5.966110 7.182525 4.309164 2.507280 7.901262 6.512570 2.468554 0.000000 5.039146 6.851958 6.319131 4.181219 6.189746 4.883091 8.252831 7.362008 2.859860 2.164284 9.023763 2.729083 8.624069 1.088708 3.416075 2.158380 3.887044 3.409360 6.904860 4.608623 8.810807 7.261039 2.493432 3.662774 10.091395 9.468891 0.000000 4.952961 7.307669 6.236189 4.906817 7.254206 6.187011 8.597736 6.718266 3.874708 2.165971 8.915896 2.690042 8.058416 3.416193 1.089118 3.887300 2.157717 3.409909 8.233799 6.445752 9.444332 6.165874 4.406850 2.593972 9.966884 8.613150 4.317450 0.000000 7.341869 9.282492 8.679820 6.545570 8.603243 7.262717 10.695891 9.639804 5.121291 3.413491 11.436167 4.660694 10.950114 2.156754 3.887004 1.088830 3.408108 2.158952 9.284515 6.880587 11.260869 9.403144 4.695372 5.472389 12.513448 11.738674 2.482879 4.976118 0.000000 7.282972 9.622330 8.619605 7.029346 9.395209 8.193017 10.963000 9.159168 5.747616 3.414358 11.351308 4.637798 10.511789 3.887289 2.156141 3.407786 1.088921 2.159741 10.307408 8.220315 11.761138 8.588595 5.932938 4.825083 12.413369 11.062272 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15970 0.83031 0.88182 0.76179 0.98461 1.09699 0.85680 0.01589 0.18745 0.27831 1.17431 0.81388 0.75848 0.39248 0.92894 0.91487 0.78519 -0.18403 -0.18247 0.19197 1.17436 0.81380 0.76476 0.40339 0.86810 0.93459 0.78538 0.12368 0.01924 0.20787 1.17440 0.81392 0.77225 0.37557 0.93091 0.88156 0.76351 -0.08176 -0.00630 0.19650 1.17437 0.81396 0.75532 0.54146 0.94780 0.92658 0.74890 0.06548 0.11801 0.22761 1.17435 0.81403 0.75440 0.51176 0.93984 0.92254 0.77161 0.05388 0.15419 0.24462 1.17435 0.81402 0.75388 0.53174 0.91858 0.94074 0.77207 0.08378 0.15942 0.24206 1.17438 0.81399 0.75670 0.52820 0.94062 0.92265 0.75961 0.02805 0.18213 0.22606 1.17436 0.81392 0.75560 0.52403 0.90751 0.93842 0.78411 0.06566 0.11019 0.25111 1.17435 0.81390 0.75880 0.40342 0.91903 0.88660 0.80809 -0.14468 -0.11522 0.08858 1.17438 0.81411 0.75445 0.52822 0.94562 0.91302 0.76379 0.15742 -0.02699 0.22907 1.17438 0.81391 0.75600 0.55458 0.91782 0.95744 0.73699 0.04114 0.13313 0.21473 1.17439 0.81411 0.75678 0.52379 0.93354 0.92621 0.76011 -0.01096 0.10478 0.23707 1.17436 0.81400 0.75341 0.53741 0.93019 0.88215 0.81409 0.09028 0.19531 0.21444 1.17436 0.81402 0.75284 0.54215 0.92939 0.88878 0.80832 0.07709 0.19593 0.22190 1.17439 0.81411 0.75555 0.51000 0.92743 0.88916 0.80444 0.01704 0.14189 0.20299 1.17439 0.81412 0.75578 0.51170 0.92820 0.88915 0.80385 0.02166 0.13087 0.20145 1.17439 0.81414 0.75596 0.51728 0.94437 0.87586 0.80019 0.15072 0.04505 0.16453 0.51805 0.23725 0.51824 0.24567 0.51886 0.24368 0.51406 0.22038 0.51849 0.23707 0.50923 0.21837 0.51893 0.24818 0.51829 0.24699 0.51940 0.22995 0.51893 0.23444 0.51951 0.25077 0.51947 0.25011 0.51945 0.24766 0.7605 1.3596 0.3318 1.5928 -82.7591 -91.6327 -109.8641 1.0035 0.2539 -0.8008 11.9929 3.1193 -15.1122 1.0035 0.2539 -0.8008 23.3018 3.0442 -0.4086 13.6632 -3.8905 1.0876 -4.2356 0.5906 3.1047 26.6054 -7576.4334 -876.0975 -230.6678 -13.1025 -22.4259 2.2401 -2.9882 -19.4516 -23.2671 -1461.9378 -1615.3218 -199.1366 -55.0161 -17.7976 2.7473 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 0 0 0 218.1885999999999 AuxInfo=1/0/N:18,16,17,11,13,14,15,7,8,12,5,9,6,10,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s2;s3;s4;;s7;s9s10;s8s11;s10;s10;s14;s15;s16s17;s5;s6;s7;s8;s9;s12;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.488913 0.000000 1.382723 1.452365 0.000000 1.360140 2.820852 2.359066 0.000000 2.857497 1.433817 2.463097 2.455326 0.000000 2.451614 2.442068 2.785683 1.444272 1.391527 0.000000 3.772995 1.430686 2.490028 4.249383 2.521775 3.773634 0.000000 2.419797 2.484972 1.434136 3.661954 3.774044 4.219820 2.847691 0.000000 2.439705 4.291627 3.706073 1.470894 3.788764 2.513732 5.720249 4.858836 0.000000 4.354884 6.640513 5.737596 3.896548 6.313379 5.058071 8.035802 6.538775 2.544565 0.000000 4.235402 2.454644 2.853310 5.055803 3.786886 4.895570 1.397688 2.458158 6.490049 8.589361 0.000000 2.889277 5.187478 4.271756 2.504689 4.956445 3.791345 6.573662 5.128266 1.370123 1.468822 7.124675 0.000000 3.700969 2.843249 2.457273 4.815709 4.275725 5.072370 2.454083 1.396798 6.123453 7.921696 1.432828 6.497051 0.000000 5.330781 7.380720 6.688873 4.559899 6.795093 5.435118 8.808381 7.656746 3.089510 1.427289 9.524844 2.551606 9.007140 0.000000 5.131831 7.566455 6.478358 4.984216 7.439315 6.273005 8.902266 7.026924 3.790877 1.425879 9.274511 2.488350 8.422665 2.444716 0.000000 6.683015 8.783708 8.053485 5.963552 8.197902 6.831752 10.209880 8.960026 4.494428 2.466083 10.899277 3.832314 10.328566 1.407924 2.817986 0.000000 6.529185 8.943782 7.883012 6.297840 8.742827 7.519182 10.294267 8.431436 5.006821 2.471352 10.684358 3.795323 9.826144 2.826286 1.410222 2.445676 0.000000 7.204312 9.491371 8.585917 6.717174 9.082910 7.765773 10.891975 9.310460 5.296719 2.857933 11.433422 4.325754 10.704611 2.451902 2.446597 1.417299 1.414093 0.000000 3.953884 2.192801 3.464297 3.458567 1.096388 2.168601 2.771937 4.669859 4.680039 7.224519 4.160708 5.925611 4.938846 7.569572 8.413807 8.953342 9.681014 9.927082 0.000000 3.424391 3.445400 3.879963 2.196744 2.168675 1.095369 4.683095 5.313991 2.713667 5.134914 5.891615 4.082959 6.151974 5.216443 6.469463 6.559059 7.597293 7.642024 2.516690 0.000000 4.666551 2.185520 3.480854 4.914609 2.763065 4.143880 1.097018 3.944705 6.366336 8.790356 2.170929 7.350305 3.453341 9.443270 9.749377 10.851180 11.121845 11.628461 2.560230 4.878647 0.000000 2.610887 3.464948 2.170118 3.967377 4.631142 4.825810 3.941808 1.094364 4.914754 6.193056 3.463018 4.883319 2.183061 7.432936 6.472386 8.655900 7.849724 8.846935 5.604161 5.892293 5.038785 0.000000 3.396053 4.858234 4.539842 2.182403 4.049886 2.661897 6.277419 5.798975 1.098043 2.831852 7.202308 2.150296 6.994424 2.831927 4.232085 4.202015 5.252682 5.246710 4.752845 2.395671 6.776774 5.950218 0.000000 2.499363 4.974069 3.823976 2.676026 5.054645 4.107265 6.270062 4.418485 2.098166 2.195064 6.617668 1.099045 5.813976 3.505266 2.658554 4.661090 4.067379 4.893106 6.106030 4.644673 7.158328 4.002362 3.090911 0.000000 5.330503 3.449755 3.948665 6.132245 4.683430 5.882474 2.166687 3.442590 7.575152 9.683890 1.095472 8.219720 2.191367 10.617540 10.353381 11.993731 11.763586 12.526272 4.878955 6.834245 2.505552 4.362586 8.262969 7.699241 0.000000 4.581464 3.938827 3.451238 5.784809 5.371401 6.140524 3.439022 2.163631 7.021146 8.630120 2.189711 7.252438 1.095678 9.795100 8.988458 11.074613 10.370945 11.342817 6.018640 7.226331 4.349694 2.523322 7.945142 6.463884 2.511241 0.000000 5.232006 7.006999 6.519422 4.231890 6.238445 4.848761 8.434580 7.637967 2.813371 2.190184 9.286119 2.798322 8.929472 1.095743 3.443738 2.165562 3.921942 3.438685 6.903574 4.448742 8.964180 7.570831 2.189450 3.878872 10.364135 9.800848 0.000000 4.845378 7.332841 6.109888 4.994443 7.415664 6.385211 8.589781 6.451348 4.047454 2.178786 8.804559 2.677733 7.829282 3.438265 1.097002 3.914987 2.175750 3.439987 8.450271 6.757958 9.511745 5.771428 4.721105 2.376443 9.858131 8.292659 4.351651 0.000000 7.488130 9.443069 8.834061 6.634393 8.723328 7.334840 10.873686 9.827589 5.172070 3.455948 11.654108 4.719731 11.173933 2.171707 3.913948 1.095962 3.438845 2.180258 9.385220 6.910456 11.438962 9.594451 4.673472 5.631350 12.742879 11.966774 2.487421 5.010948 0.000000 7.238297 9.701711 8.551586 7.158218 9.613498 8.441862 11.009286 8.952823 5.946388 3.460071 11.289780 4.662625 10.332181 3.921953 2.174742 3.440813 1.095673 2.179881 10.587319 8.591519 11.887185 8.265673 6.281576 4.739366 12.350558 10.782959 5.017615 2.502967 4.347108 0.000000 8.298382 10.585126 9.679536 7.805364 10.157064 8.828247 11.987056 10.385984 6.376035 3.953551 12.525637 5.421307 11.781547 3.443773 3.440970 2.184355 2.182657 1.095622 10.983239 8.659902 12.718544 9.895370 6.271034 5.967590 13.617915 12.400845 4.340136 4.346856 2.513026 2.515742 0.000000 1.4261922 0.1548735 0.1397029 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= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 7670 LenP2D= 25199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.34D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 197 197 197 197 197 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -709.151169278532 -709.243724798111 -0.092555519580 -709.360135787770 -0.116410989659 -709.210220735210 0.149915052560 -709.366666516224 -0.156445781015 -709.383129863674 -0.016463347449 -709.383214925524 -0.000085061850 -709.383225040978 -0.000010115454 -709.383355962669 -0.000130921692 -709.383354928213 0.000001034456 -709.383356376109 -0.000001447896 -709.383356427743 -0.000000051633 -709.383356460857 -0.000000033115 -709.383356464059 -0.000000003202 -709.383356464237 -0.000000000178 -709.383356464269 -0.000000000032 -709.383356464255 0.000000000014 -709.383356464 17 7.063573022135e+02 -3.808453143299e+03 1.312226447405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.99210978e-01 5.34925141e-01 1.30520668e-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 29 30 31 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008383038 -0.014897346 -0.003178522 0.008621729 0.008200382 0.001846473 -0.015178676 -0.011415274 -0.002535114 -0.006444336 0.011311628 0.002067831 0.015944552 0.001393631 0.000479450 -0.014625212 -0.002450005 -0.000671575 -0.007462938 0.014997027 0.003138591 -0.019509348 0.003069223 0.000477939 0.021562740 0.013157199 -0.000316435 0.013972390 -0.001604443 -0.000217008 0.010370110 -0.013538405 -0.002804414 -0.017642991 -0.017297712 -0.002751708 0.018254283 -0.004292620 -0.000743535 -0.000463803 0.007946561 -0.001649442 -0.000034072 -0.007078846 0.000377986 -0.003580996 0.009040544 -0.004372950 -0.004677916 -0.008127427 0.005321256 -0.011123221 -0.000120709 0.000472675 0.002045434 0.003605883 0.000793211 -0.002738624 0.004510932 0.000953418 0.003336501 0.004084266 0.000921786 -0.002208845 -0.001018054 -0.000245782 -0.004010630 0.002062860 0.001107634 0.005665042 0.002341142 0.003464783 0.004690942 0.000619896 0.000184496 0.001098476 -0.003821770 -0.000816187 0.003001539 0.002561411 -0.002708951 0.003062766 -0.003249202 0.001789214 -0.002533208 0.003437219 -0.002433786 -0.002547968 -0.003385222 0.002245606 -0.005226757 -0.000042766 -0.000196939 0.021562740 0.007356270 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -709.392672342666 -709.392705074032 -0.000032731365 -709.392705144044 -0.000000070013 -709.392705153777 -0.000000009733 -709.392705208602 -0.000000054825 -709.392705210139 -0.000000001537 -709.392705210190 -0.000000000051 -709.392705210212 -0.000000000022 -709.392705210234 -0.000000000022 -709.392705210 9 7.056643139294e+02 -3.788714778933e+03 1.302739440157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -13.992259 -9.947953 -9.942649 -9.924199 -9.923804 -9.919580 -9.916275 -9.913928 -9.913293 -9.912993 -9.910049 -9.909757 -9.908769 -9.908625 -9.907533 -9.906635 -9.906220 -9.905411 -0.864785 -0.781723 -0.774839 -0.735980 -0.724382 -0.691783 -0.677367 -0.672783 -0.652916 -0.596245 -0.572885 -0.554063 -0.544909 -0.541590 -0.504389 -0.480737 -0.465049 -0.459083 -0.443988 -0.418675 -0.407904 -0.402658 -0.392540 -0.385828 -0.380014 -0.373968 -0.371129 -0.365694 -0.353849 -0.335673 -0.330061 -0.317220 -0.314668 -0.311415 -0.304758 -0.297087 -0.277255 -0.269070 -0.238679 -0.229256 -0.213455 -0.202940 -0.188950 -0.098695 -0.067789 -0.040587 -0.035145 -0.020384 0.014595 0.056757 0.089709 0.093375 0.101910 0.108005 0.111773 0.124514 0.127890 0.129402 0.131467 0.134956 0.138312 0.141483 0.157532 0.167596 0.171709 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22.551428 22.567370 22.575081 22.612611 22.657886 22.674391 22.681529 22.698295 22.754270 22.764602 22.771217 22.791765 31.569661 22.045414 15.954901 15.953794 15.953540 15.954152 15.954987 15.954075 15.954497 15.955944 15.956011 15.955627 15.955968 15.955635 15.954786 15.954787 15.953333 15.954163 15.953853 1.796014 1.491478 1.551725 1.659986 1.553807 1.637954 1.605190 1.654334 1.683277 1.572273 1.577483 1.467249 1.404994 1.539424 1.389484 1.301284 1.285922 1.099274 1.259061 1.337299 1.328952 1.383065 1.297040 1.288451 1.414725 1.238425 1.005225 1.349865 1.432492 0.931981 1.286490 1.437223 1.025751 1.451713 1.489332 1.364874 1.113790 1.131971 1.160981 1.132452 1.222692 1.885176 1.316511 1.451106 1.433747 1.376275 1.485326 1.478119 1.539292 1.654623 1.177050 1.180754 1.201013 1.647431 1.198851 1.192096 1.852658 1.179918 1.172028 1.262222 1.174702 1.180943 1.294613 1.406273 1.317930 1.210967 1.411871 1.434323 1.388479 1.189811 1.208897 1.134307 1.272522 1.284185 1.271002 1.412309 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57.378975 57.387604 80.068577 7.056643139294D+02 PT1727.900S 2018-02-14T15:06:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.053669 0.406390 -0.095176 0.179463 -0.319488 -0.341222 -0.390645 -0.332369 -0.324907 0.407143 -0.253083 -0.300123 -0.219816 -0.405658 -0.404781 -0.236982 -0.231152 -0.242487 0.244702 0.236089 0.237462 0.265554 0.244442 0.272405 0.232894 0.234712 0.250644 0.246633 0.229719 0.230419 0.232890 0.00000 -9.91958 -9.91627 -9.91393 -9.91329 -9.91299 -9.91005 -9.90976 -9.90877 -9.90862 -9.90753 -9.90663 -9.90622 -9.90541 -0.86479 -0.78172 -0.77484 -0.73598 -0.72438 -0.69178 -0.67737 -0.67278 -0.65292 -0.59624 -0.57288 -0.55406 -0.54491 -0.54159 -0.50439 -0.48074 -0.46505 -0.45908 -0.44399 -0.41868 -0.40790 -0.40266 -0.39254 -0.38583 -0.38001 -0.37397 -0.37113 -0.36569 -0.35385 -0.33567 -0.33006 -0.31722 -0.31467 -0.31141 -0.30476 -0.29709 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.99226 -9.94795 -9.94265 -9.92420 -9.92380 -9.91958 -9.91627 -9.91393 -9.91329 -9.91299 -9.91005 -9.90976 -9.90877 -9.90862 -9.90753 -9.90663 -9.90622 -9.90541 -0.86479 -0.78172 -0.77484 -0.73598 -0.72438 -0.69178 -0.67737 -0.67278 -0.65292 -0.59624 -0.57288 -0.55406 -0.54491 -0.54159 -0.50439 -0.48074 -0.46505 -0.45908 -0.44399 -0.41868 -0.40790 -0.40266 -0.39254 -0.38583 -0.38001 -0.37397 -0.37113 -0.36569 -0.35385 -0.33567 -0.33006 -0.31722 -0.31467 -0.31141 -0.30476 -0.29709 -0.27725 -0.26907 -0.23868 -0.22926 -0.21345 -0.20294 -0.18895 -0.09870 -0.06779 -0.04059 -0.03514 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6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15973 0.83029 0.88249 0.77083 0.98896 1.09205 0.84644 0.03224 0.17671 0.28625 1.17434 0.81390 0.75776 0.40943 0.92315 0.91399 0.77496 -0.19437 -0.19817 0.21226 1.17438 0.81382 0.76487 0.41105 0.86731 0.93614 0.77455 0.12256 0.01002 0.21720 1.17442 0.81392 0.77119 0.38057 0.92794 0.87951 0.75758 -0.08776 -0.02792 0.20893 1.17440 0.81399 0.75464 0.55644 0.93917 0.93148 0.73607 0.07914 0.09954 0.23635 1.17437 0.81405 0.75332 0.52512 0.93019 0.92619 0.76174 0.04837 0.15244 0.25399 1.17438 0.81404 0.75285 0.55056 0.91425 0.93911 0.76026 0.08194 0.15212 0.25034 1.17440 0.81400 0.75612 0.54398 0.93283 0.92714 0.74814 0.02847 0.17116 0.23324 1.17436 0.81390 0.74991 0.56376 0.90464 0.93945 0.77293 0.05510 0.10373 0.26024 1.17439 0.81393 0.75846 0.41674 0.91293 0.91861 0.76539 -0.14449 -0.31302 0.21241 1.17441 0.81414 0.75434 0.53883 0.93953 0.91167 0.75226 0.15241 -0.03186 0.24646 1.17441 0.81390 0.75633 0.56513 0.91444 0.96102 0.72468 0.01909 0.15845 0.22144 1.17442 0.81414 0.75650 0.53594 0.92177 0.93171 0.74756 -0.00703 0.09982 0.24777 1.17438 0.81402 0.75183 0.55763 0.92269 0.93081 0.75696 0.07245 0.15962 0.24294 1.17440 0.81402 0.75376 0.55769 0.92822 0.92653 0.74985 0.09535 0.14777 0.24966 1.17442 0.81411 0.75456 0.52932 0.92209 0.93036 0.75159 0.02937 0.08538 0.24750 1.17441 0.81413 0.75438 0.53241 0.92033 0.93366 0.75182 0.01247 0.10009 0.24528 1.17443 0.81415 0.75649 0.53179 0.93900 0.90957 0.74957 0.14741 -0.02618 0.24525 0.51510 0.24300 0.51482 0.25550 0.51526 0.25115 0.51260 0.22607 0.51777 0.26158 0.51007 0.21815 0.51574 0.25473 0.51548 0.25365 0.51806 0.25786 0.51563 0.25015 0.51611 0.25839 0.51607 0.25631 0.51572 0.25442 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 29 30 31 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.066000 0.412748 -0.091894 0.201624 -0.321215 -0.339786 -0.389840 -0.329485 -0.338021 0.484659 -0.252201 -0.308884 -0.222607 -0.383334 -0.397241 -0.238682 -0.238977 -0.241478 0.241895 0.229680 0.233593 0.261331 0.220658 0.271782 0.229531 0.230873 0.224082 0.234217 0.225499 0.227613 0.229862 0.00000 1.93988811e-01 5.32383055e-01 -6.70697265e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4931 1.3532 -0.0170 1.4403 -80.8705 -88.5003 -113.6419 1.1643 0.1987 -0.3846 13.4671 5.8372 -19.3043 1.1643 0.1987 -0.3846 11.4264 0.4177 -1.5595 4.5315 -4.2908 -0.2928 5.0178 -0.2882 -0.4222 0.0149 -7615.9645 -970.0348 -128.0596 -7.4963 -15.7692 3.1687 4.4186 -31.8667 8.8591 -1435.1412 -1699.5179 -230.1187 -4.2496 -7.7408 0.8081 0 -709.3927052 4.395E-9 1.099E-5 10.0124417,4.3398412,-14.3522829,0.865595,0.1477377,-0.2859145 C01 [X(C17H13N1)] 0.1939888 0.5323831 -0.006707 @ -0.000023857 0.000000144 0.000006113 0.000002040 -0.000005201 0.000001683 0.000040775 -0.000012957 0.000003803 -0.000006422 -0.000010063 -0.000036204 -0.000018588 0.000009001 0.000002382 0.000023451 0.000009051 0.000003430 -0.000013904 0.000017595 -0.000002577 -0.000020141 0.000012920 0.000005207 0.000015875 0.000021061 0.000015957 0.000008213 -0.000003202 0.000006948 -0.000005990 -0.000026414 0.000001633 -0.000024453 -0.000008330 0.000018224 0.000025101 0.000015081 -0.000000644 0.000000397 0.000006337 -0.000009862 0.000004105 0.000002863 -0.000010057 -0.000001624 -0.000011730 -0.000001246 -0.000001568 -0.000002130 0.000012898 -0.000000461 0.000004576 -0.000008918 -0.000000204 -0.000002566 -0.000000336 -0.000003005 -0.000004554 0.000002642 0.000002302 -0.000004407 0.000000801 0.000003335 -0.000000231 0.000001030 -0.000017047 -0.000004964 -0.000007398 0.000006317 -0.000004010 -0.000009071 -0.000000464 0.000006404 0.000002182 -0.000004570 0.000001058 0.000000996 0.000005579 -0.000000383 0.000000090 -0.000001683 0.000000006 0.000000717 0.000003861 -0.000000593 0.000001303 0.000000104 0.000001040 -0.000003579 0.000002528 -0.000005404 0.000001851 218.1885999999999 AuxInfo=1/0/N:18,16,17,11,13,14,15,7,8,12,5,9,6,10,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s2;s3;s4;;s7;s9s10;s8s11;s10;s10;s14;s15;s16s17;s5;s6;s7;s8;s9;s12;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000254141 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C17H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 218.1885999999999 0 1 AuxInfo=1/0/N:18,16,17,11,13,14,15,7,8,12,5,9,6,10,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s2;s3;s4;;s7;s9s10;s8s11;s10;s10;s14;s15;s16s17;s5;s6;s7;s8;s9;s12;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32454.inp" -scrdir="/scratch/" chk=000254141-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 000254141 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 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 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| 0.000040 0.000012 0.002594 0.000711 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.385770e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1070.9183252173 206 484 206 61 61 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 31 31 31 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 0 0 0 218.1885999999999 AuxInfo=1/0/N:18,16,17,11,13,14,15,7,8,12,5,9,6,10,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s2;s3;s4;;s7;s9s10;s8s11;s10;s10;s14;s15;s16s17;s5;s6;s7;s8;s9;s12;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.488913 0.000000 1.382722 1.452365 0.000000 1.360140 2.820852 2.359066 0.000000 2.857497 1.433817 2.463097 2.455326 0.000000 2.451614 2.442069 2.785684 1.444273 1.391527 0.000000 3.772995 1.430685 2.490028 4.249382 2.521775 3.773634 0.000000 2.419796 2.484971 1.434136 3.661953 3.774044 4.219820 2.847690 0.000000 2.439706 4.291628 3.706073 1.470894 3.788763 2.513731 5.720249 4.858836 0.000000 4.354885 6.640514 5.737596 3.896548 6.313379 5.058070 8.035802 6.538775 2.544565 0.000000 4.235402 2.454644 2.853310 5.055803 3.786886 4.895571 1.397688 2.458158 6.490049 8.589362 0.000000 2.889277 5.187479 4.271756 2.504689 4.956445 3.791345 6.573662 5.128266 1.370123 1.468822 7.124675 0.000000 3.700969 2.843248 2.457273 4.815709 4.275725 5.072370 2.454082 1.396798 6.123454 7.921697 1.432827 6.497051 0.000000 5.330782 7.380721 6.688874 4.559899 6.795093 5.435118 8.808382 7.656746 3.089511 1.427288 9.524845 2.551607 9.007141 0.000000 5.131831 7.566456 6.478358 4.984216 7.439315 6.273004 8.902266 7.026924 3.790878 1.425879 9.274512 2.488351 8.422665 2.444715 0.000000 6.683015 8.783709 8.053486 5.963552 8.197902 6.831752 10.209880 8.960026 4.494428 2.466083 10.899278 3.832314 10.328566 1.407924 2.817985 0.000000 6.529186 8.943783 7.883013 6.297840 8.742827 7.519182 10.294268 8.431436 5.006821 2.471352 10.684359 3.795323 9.826145 2.826286 1.410222 2.445675 0.000000 7.204313 9.491372 8.585917 6.717174 9.082910 7.765773 10.891975 9.310461 5.296720 2.857933 11.433423 4.325755 10.704611 2.451902 2.446597 1.417299 1.414093 0.000000 3.953883 2.192801 3.464297 3.458567 1.096388 2.168601 2.771937 4.669859 4.680039 7.224518 4.160708 5.925610 4.938845 7.569572 8.413807 8.953342 9.681014 9.927082 0.000000 3.424391 3.445401 3.879963 2.196744 2.168675 1.095369 4.683096 5.313991 2.713666 5.134914 5.891615 4.082959 6.151974 5.216443 6.469463 6.559059 7.597293 7.642024 2.516690 0.000000 4.666551 2.185520 3.480854 4.914609 2.763065 4.143881 1.097018 3.944705 6.366336 8.790356 2.170929 7.350305 3.453340 9.443271 9.749377 10.851181 11.121845 11.628461 2.560230 4.878647 0.000000 2.610887 3.464948 2.170118 3.967376 4.631142 4.825810 3.941808 1.094364 4.914753 6.193056 3.463018 4.883319 2.183062 7.432936 6.472386 8.655900 7.849724 8.846935 5.604160 5.892292 5.038785 0.000000 3.396054 4.858235 4.539843 2.182404 4.049886 2.661896 6.277420 5.798975 1.098043 2.831852 7.202308 2.150296 6.994425 2.831928 4.232085 4.202015 5.252682 5.246710 4.752845 2.395671 6.776774 5.950218 0.000000 2.499363 4.974070 3.823976 2.676026 5.054645 4.107265 6.270062 4.418486 2.098166 2.195063 6.617669 1.099044 5.813976 3.505266 2.658554 4.661090 4.067380 4.893106 6.106030 4.644672 7.158328 4.002362 3.090911 0.000000 5.330503 3.449755 3.948665 6.132245 4.683429 5.882474 2.166687 3.442590 7.575152 9.683890 1.095471 8.219720 2.191366 10.617540 10.353381 11.993731 11.763586 12.526272 4.878955 6.834245 2.505552 4.362586 8.262969 7.699241 0.000000 4.581463 3.938826 3.451238 5.784808 5.371400 6.140524 3.439021 2.163631 7.021146 8.630120 2.189710 7.252437 1.095677 9.795101 8.988458 11.074613 10.370946 11.342817 6.018639 7.226331 4.349694 2.523322 7.945142 6.463884 2.511241 0.000000 5.232006 7.006999 6.519422 4.231890 6.238444 4.848761 8.434580 7.637967 2.813371 2.190184 9.286120 2.798322 8.929472 1.095743 3.443738 2.165563 3.921942 3.438685 6.903574 4.448742 8.964179 7.570831 2.189449 3.878871 10.364135 9.800848 0.000000 4.845379 7.332842 6.109888 4.994443 7.415663 6.385211 8.589781 6.451348 4.047454 2.178787 8.804559 2.677733 7.829282 3.438265 1.097002 3.914986 2.175750 3.439987 8.450270 6.757957 9.511745 5.771427 4.721105 2.376443 9.858131 8.292659 4.351651 0.000000 7.488130 9.443069 8.834060 6.634393 8.723327 7.334839 10.873686 9.827588 5.172070 3.455947 11.654108 4.719731 11.173933 2.171707 3.913947 1.095962 3.438845 2.180258 9.385219 6.910455 11.438962 9.594451 4.673471 5.631350 12.742878 11.966774 2.487421 5.010948 0.000000 7.238297 9.701711 8.551586 7.158218 9.613498 8.441861 11.009286 8.952823 5.946388 3.460071 11.289780 4.662625 10.332181 3.921953 2.174742 3.440813 1.095673 2.179881 10.587318 8.591519 11.887184 8.265672 6.281576 4.739366 12.350558 10.782959 5.017615 2.502967 4.347109 0.000000 8.298382 10.585126 9.679537 7.805364 10.157065 8.828246 11.987056 10.385984 6.376035 3.953551 12.525638 5.421307 11.781548 3.443773 3.440970 2.184355 2.182656 1.095621 10.983239 8.659902 12.718544 9.895369 6.271034 5.967589 13.617915 12.400845 4.340137 4.346856 2.513027 2.515742 0.000000 C17H13N 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 0 0 0 218.1885999999999 AuxInfo=1/0/N:18,16,17,11,13,14,15,7,8,12,5,9,6,10,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s2;s3;s4;;s7;s9s10;s8s11;s10;s10;s14;s15;s16s17;s5;s6;s7;s8;s9;s12;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4261924 0.1548735 0.1397028 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= 9045 NPrTT= 46777 LenC2= 7670 LenP2D= 25199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.34D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 197 197 197 197 197 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -709.178709258883 -709.256960783498 -0.078251524615 -709.370683053436 -0.113722269938 -709.371573814678 -0.000890761242 -709.391827885227 -0.020254070549 -709.392584804994 -0.000756919767 -709.392643584881 -0.000058779887 -709.392663830277 -0.000020245397 -709.392704074671 -0.000040244393 -709.392703633561 0.000000441109 -709.392704368676 -0.000000735115 -709.392704398719 -0.000000030043 -709.392704426718 -0.000000028000 -709.392704428176 -0.000000001458 -709.392704428247 -0.000000000071 -709.392704428268 -0.000000000020 -709.392704428 16 7.056643239813e+02 -3.788714812260e+03 1.302739458633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 402653184 MDV= 175201272 LenX= 175201272 LenY= 175158395 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747279. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.21D-15 1.04D-09 XBig12= 1.62D+03 3.17D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.21D-15 1.04D-09 XBig12= 1.80D+02 2.78D+00. 93 vectors produced by pass 2 Test12= 9.21D-15 1.04D-09 XBig12= 1.04D+00 1.01D-01. 93 vectors produced by pass 3 Test12= 9.21D-15 1.04D-09 XBig12= 4.98D-04 1.89D-03. 74 vectors produced by pass 4 Test12= 9.21D-15 1.04D-09 XBig12= 6.18D-08 2.37D-05. 13 vectors produced by pass 5 Test12= 9.21D-15 1.04D-09 XBig12= 6.47D-12 1.86D-07. 2 vectors produced by pass 6 Test12= 9.21D-15 1.04D-09 XBig12= 1.94D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 461 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 440.822 -4.193 199.257 0.011 -0.001 71.337 831.860 -3.835 456.159 0.022 0.001 105.920 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1640.900S 2018-02-14T15:13:06.000+01:00 -13.99226 -9.94795 -9.94265 -9.92420 -9.92380 -9.91958 -9.91627 -9.91393 -9.91329 -9.91299 -9.91005 -9.90976 -9.90877 -9.90862 -9.90753 -9.90663 -9.90622 -9.90541 -0.86479 -0.78172 -0.77484 -0.73598 -0.72438 -0.69178 -0.67737 -0.67278 -0.65292 -0.59624 -0.57288 -0.55406 -0.54491 -0.54159 -0.50439 -0.48074 -0.46505 -0.45908 -0.44399 -0.41868 -0.40790 -0.40266 -0.39254 -0.38583 -0.38001 -0.37397 -0.37113 -0.36569 -0.35385 -0.33567 -0.33006 -0.31722 -0.31467 -0.31141 -0.30476 -0.29709 -0.27725 -0.26907 -0.23868 -0.22926 -0.21345 -0.20294 -0.18895 -0.09870 -0.06779 -0.04059 -0.03514 -0.02038 0.01459 0.05676 0.08971 0.09338 0.10191 0.10801 0.11177 0.12451 0.12789 0.12940 0.13147 0.13496 0.13831 0.14148 0.15753 0.16760 0.17171 0.19444 0.20563 0.20951 0.21424 0.22102 0.23226 0.23400 0.24208 0.24852 0.25605 0.26687 0.26865 0.27333 0.28052 0.28814 0.29302 0.29696 0.30424 0.31528 0.31765 0.32413 0.32575 0.33749 0.34065 0.34390 0.35438 0.35685 0.35791 0.36009 0.37076 0.37158 0.37440 0.38240 0.38469 0.38723 0.39602 0.40071 0.40324 0.40570 0.41579 0.41942 0.42608 0.43198 0.43384 0.44742 0.45804 0.45936 0.47212 0.47715 0.49270 0.49677 0.50702 0.51558 0.53452 0.54458 0.56189 0.58160 0.58692 0.60593 0.61392 0.62775 0.63572 0.64252 0.65930 0.66865 0.68318 0.68869 0.69998 0.71648 0.72963 0.75285 0.75786 0.80331 0.85945 0.89311 0.90695 0.91459 0.92485 0.93473 0.94150 0.94451 0.96984 0.97732 0.99163 0.99946 1.02335 1.04093 1.05484 1.11233 1.12373 1.14269 1.14997 1.15195 1.18439 1.20395 1.21075 1.25930 1.29348 1.30274 1.35032 1.39566 1.45288 1.47242 1.49035 1.49755 22.25976 22.37627 22.45951 22.50449 22.53146 22.55143 22.56737 22.57508 22.61261 22.65789 22.67439 22.68153 22.69830 22.75427 22.76460 22.77122 22.79177 31.56966 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 29 30 31 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.066002 0.412748 -0.091888 0.201626 -0.321216 -0.339787 -0.389841 -0.329487 -0.338019 0.484660 -0.252203 -0.308886 -0.222607 -0.383332 -0.397243 -0.238683 -0.238976 -0.241480 0.241894 0.229681 0.233592 0.261331 0.220658 0.271782 0.229532 0.230872 0.224082 0.234217 0.225499 0.227612 0.229863 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 16 17 18 N C C C C C C C C C C C C C C C C C -0.066002 0.412748 -0.091888 0.201626 -0.079321 -0.110107 -0.156248 -0.068156 -0.117361 0.484660 -0.022671 -0.037104 0.008265 -0.159250 -0.163026 -0.013184 -0.011364 -0.011616 0.00000 1.93703931e-01 5.32532165e-01 4.16080680e-04 4.40822468e+02 -4.19342170e+00 1.99256928e+02 1.11847614e-02 -6.38524645e-04 7.13367416e+01 -7.7844 -1.9496 -0.0009 -0.0003 0.0007 4.9591 28.0166 40.9742 55.0794 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 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|A|A|A|A|A|A|A|A|A 28.0157 40.9681 55.0690 93.8371 156.9088 161.9972 180.4614 245.1829 259.8608 320.2883 374.0224 401.3186 402.4341 474.8657 476.4804 494.9058 501.2410 518.5845 547.0013 596.6582 614.6928 622.3720 681.3185 696.1067 737.7153 757.1282 763.9455 772.8886 797.8363 835.5156 835.5830 845.4595 881.1217 896.3421 910.7533 923.4285 961.3534 963.2716 976.6102 984.2165 987.6838 992.2772 994.2458 1008.2034 1016.2956 1025.7036 1082.8188 1113.9912 1148.0785 1165.9506 1172.5131 1185.6530 1190.5073 1216.3513 1236.8913 1252.2019 1297.1865 1306.3488 1323.4326 1337.0413 1359.3419 1385.5131 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