Gaussian 09 GINC-KIMIK2069 CBGUSER 000258626 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 215.08166099999988 0 1 AuxInfo=1/0/N:10,11,7,8,13,15,12,14,9,6,5,4,2,3,1/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,12.1,15.4/rA:30P4OOO1NN2CCC3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s3;s5s6;s7;s8;s9;s12;s6;s13s14;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1980.inp" -scrdir="/scratch/" chk=000258626.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 000258626 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 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 (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 1 1 1 1 2 3 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 2 3 4 5 7 8 9 16 9 14 10 17 18 11 19 20 12 21 22 23 24 25 26 13 27 15 28 15 29 30 1.6331 1.651 1.4709 1.749 1.4505 1.4562 1.4088 1.0391 1.3792 1.3564 1.5155 1.1055 1.1122 1.5155 1.1061 1.1102 1.4162 1.0962 1.1003 1.1011 1.0962 1.0985 1.1049 1.3913 1.095 1.4012 1.0913 1.4014 1.0967 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 9 9 2 2 2 10 10 17 3 3 3 11 11 19 5 5 6 7 7 7 21 21 22 8 8 8 24 24 25 9 9 13 12 12 15 6 6 15 13 13 14 1 1 1 1 1 1 2 3 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 5 4 5 5 7 8 9 16 16 14 10 17 18 17 18 18 11 19 20 19 20 20 6 12 12 21 22 23 22 23 23 24 25 26 25 26 26 13 27 27 15 28 28 15 29 29 14 30 30 102.5909 112.2282 106.494 119.4244 97.9032 116.2552 121.0514 116.7304 124.3965 120.6549 114.8017 117.9535 111.9571 110.1714 100.016 113.1539 111.8003 108.9585 111.7683 109.8173 100.4377 112.7816 112.0125 109.3375 113.8375 123.9166 122.2444 111.3301 111.1232 113.0772 107.5879 107.4164 105.9892 111.2942 111.6719 112.4709 107.5531 106.929 106.6176 118.091 121.6979 120.1966 120.3263 119.6902 119.9831 122.9739 115.5325 121.4935 118.4079 120.8733 120.7184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 16 16 14 14 9 9 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 5 5 6 6 9 9 27 27 12 12 28 28 6 6 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 3 3 3 5 5 5 5 5 5 7 7 7 8 8 8 9 9 9 9 9 9 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 7 7 7 8 8 8 9 16 9 16 9 16 10 17 18 11 19 20 6 12 6 12 5 12 15 29 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 27 13 27 15 28 15 28 14 30 14 30 13 30 13 30 56.7805 -173.7942 -45.5219 149.1234 24.3029 -101.9288 -92.4031 82.9566 161.8952 -22.745 33.4685 -151.1718 -71.1225 55.7302 170.3346 -70.9347 55.017 170.1223 169.9355 -10.5012 -5.6676 173.8957 179.7625 0.191 0.3363 -179.8138 -167.9761 -48.0678 70.9832 66.7997 -173.292 -54.2411 -56.6779 63.2304 -177.7187 -166.0355 -45.8239 74.0032 69.6557 -170.1328 -50.3057 -54.2053 66.0062 -174.1667 179.9949 -1.3841 -0.4774 178.1436 0.2461 -179.9722 -178.3964 1.3853 0.2413 -179.9635 -179.5397 0.2555 -0.554 179.6505 179.6049 -0.1906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 180 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 7071 LenP2D= 22674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.75D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00397 0.00440 0.00566 0.00786 0.00955 0.01473 0.01568 0.01923 0.02016 0.02072 0.02095 0.02115 0.02147 0.02156 0.02193 0.02714 0.04957 0.05361 0.05557 0.05619 0.05710 0.05759 0.05826 0.05893 0.09404 0.11740 0.11863 0.12352 0.13041 0.13933 0.14121 0.15603 0.15667 0.15882 0.15965 0.15993 0.16000 0.16004 0.16006 0.16037 0.16076 0.16110 0.17086 0.20917 0.21726 0.22044 0.22325 0.22486 0.23214 0.23694 0.24473 0.25236 0.26457 0.30352 0.30849 0.31113 0.32433 0.32628 0.33054 0.33100 0.33189 0.33647 0.33777 0.33914 0.34046 0.34138 0.34147 0.34275 0.34681 0.35488 0.37843 0.38943 0.40756 0.41307 0.42310 0.43711 0.44369 0.44589 0.45844 0.47105 0.48791 0.52640 0.63021 RFO step: Lambda=-5.64325980D-08. 1 2 3 0.00233180 0.00000240 0.00000000 0.00000149 0.00000005 0.00000005 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 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 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 3.27143 3.27795 2.99663 3.28707 2.82311 2.82732 2.66286 1.93670 2.58112 2.57755 2.89300 2.09224 2.08422 2.89291 2.08987 2.08278 2.68909 2.09110 2.08568 2.08497 2.09042 2.08534 2.08644 2.66052 2.06775 2.67789 2.06948 2.66724 2.07085 2.06653 1.90623 1.90741 1.84812 2.02728 1.65515 2.09849 2.12136 2.04868 2.21605 2.05405 2.00804 2.05447 1.95311 1.91123 1.79437 1.94789 1.94989 1.90092 1.95815 1.89732 1.79209 1.94200 1.95538 1.91267 1.98997 2.14157 2.15164 1.91259 1.92918 1.93962 1.88936 1.89414 1.89789 1.91127 1.93680 1.93996 1.89096 1.88384 1.89959 2.05519 2.11355 2.11426 2.09164 2.08823 2.10329 2.15336 2.01603 2.11379 2.06004 2.12058 2.10254 1.05295 -2.99508 -0.71105 1.78292 -0.38333 -2.60327 -1.20657 2.04876 3.12946 0.10160 0.96271 -2.06514 -1.49844 0.67094 2.68980 -1.31957 0.83572 2.86100 -3.13463 0.00242 -0.10420 3.03285 3.14134 0.00431 0.00295 -3.13672 -3.03616 -0.95530 1.15370 1.09825 -3.10407 -0.99506 -1.03478 1.04609 -3.12809 -3.04260 -0.95586 1.16070 1.11055 -3.08590 -0.96933 -1.03741 1.04933 -3.11730 3.13898 -0.02267 -0.00757 3.11397 0.00363 3.13697 -3.11789 0.01545 0.00292 3.13763 -3.13034 0.00436 -0.00652 -3.14130 3.13305 -0.00173 -0.00004 -0.00002 0.00010 -0.00004 -0.00005 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00011 -0.00014 0.00013 -0.00008 -0.00005 -0.00014 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00007 0.00001 0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00007 0.00020 -0.00004 -0.00001 0.00000 0.00008 0.00008 -0.00005 -0.00001 0.00011 -0.00001 0.00005 0.00005 0.00002 -0.00006 -0.00007 0.00001 -0.00036 0.00013 0.00021 0.00001 0.00003 -0.00001 0.00006 -0.00008 0.00002 0.00007 -0.00003 0.00005 -0.00003 -0.00001 -0.00006 0.00010 -0.00013 0.00001 0.00002 0.00005 -0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00193 0.00179 0.00188 -0.00083 -0.00066 -0.00063 0.00034 -0.00027 0.00037 -0.00024 0.00042 -0.00019 0.00018 0.00019 0.00023 -0.00179 -0.00192 -0.00178 -0.00099 -0.00087 -0.00040 -0.00028 0.00005 -0.00008 0.00014 0.00009 -0.00003 -0.00004 -0.00010 -0.00010 -0.00011 -0.00017 -0.00002 -0.00003 -0.00009 0.00059 0.00060 0.00046 0.00066 0.00067 0.00053 0.00065 0.00066 0.00051 -0.00016 -0.00019 -0.00002 -0.00005 0.00007 -0.00002 0.00010 0.00001 -0.00002 -0.00006 0.00007 0.00003 -0.00009 -0.00005 -0.00004 0.00001 0.00000 0.00001 0.00009 -0.00007 -0.00010 0.00000 0.00005 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00005 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00004 -0.00008 0.00003 -0.00002 -0.00010 -0.00013 -0.00002 0.00003 0.00000 -0.00001 0.00004 0.00004 0.00000 0.00001 -0.00004 -0.00004 0.00010 -0.00004 -0.00007 0.00001 -0.00006 0.00005 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00006 -0.00001 0.00004 -0.00008 0.00004 0.00002 -0.00002 0.00002 -0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00035 0.00028 0.00029 0.00005 0.00006 0.00010 -0.00027 -0.00038 -0.00030 -0.00041 -0.00022 -0.00033 0.00065 0.00072 0.00068 0.00007 0.00013 0.00013 -0.00035 -0.00010 -0.00025 0.00001 0.00010 -0.00016 0.00025 -0.00011 -0.00020 -0.00022 -0.00028 -0.00028 -0.00030 -0.00036 -0.00020 -0.00022 -0.00028 -0.00018 -0.00013 -0.00014 -0.00022 -0.00016 -0.00017 -0.00024 -0.00019 -0.00020 -0.00025 -0.00020 0.00003 0.00008 0.00001 0.00007 -0.00004 0.00002 0.00007 0.00008 0.00001 0.00002 -0.00021 -0.00022 0.00017 0.00016 -0.00011 -0.00014 0.00021 -0.00015 -0.00016 -0.00013 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00004 -0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00005 -0.00005 0.00024 -0.00011 0.00003 -0.00002 -0.00002 -0.00004 -0.00007 0.00002 0.00011 -0.00002 0.00009 0.00009 0.00002 -0.00005 -0.00012 -0.00003 -0.00025 0.00010 0.00014 0.00002 -0.00002 0.00003 0.00007 -0.00011 0.00004 0.00006 -0.00003 0.00011 -0.00003 0.00003 -0.00014 0.00014 -0.00011 0.00000 0.00003 0.00000 -0.00006 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00228 0.00207 0.00217 -0.00078 -0.00059 -0.00053 0.00007 -0.00064 0.00007 -0.00065 0.00020 -0.00052 0.00084 0.00091 0.00092 -0.00172 -0.00179 -0.00165 -0.00135 -0.00096 -0.00065 -0.00027 0.00015 -0.00024 0.00039 -0.00002 -0.00023 -0.00025 -0.00038 -0.00038 -0.00040 -0.00053 -0.00022 -0.00024 -0.00037 0.00041 0.00047 0.00032 0.00045 0.00051 0.00035 0.00040 0.00047 0.00031 -0.00041 -0.00039 0.00001 0.00003 0.00009 0.00005 0.00006 0.00003 0.00005 0.00002 0.00009 0.00005 -0.00030 -0.00027 0.00013 0.00017 3.27132 3.27781 2.99684 3.28693 2.82295 2.82719 2.66286 1.93673 2.58112 2.57756 2.89302 2.09223 2.08424 2.89289 2.08986 2.08279 2.68905 2.09108 2.08570 2.08497 2.09039 2.08534 2.08644 2.66050 2.06777 2.67788 2.06947 2.66722 2.07085 2.06652 1.90618 1.90736 1.84835 2.02717 1.65517 2.09847 2.12134 2.04863 2.21598 2.05407 2.00815 2.05445 1.95320 1.91132 1.79438 1.94784 1.94978 1.90089 1.95790 1.89742 1.79223 1.94202 1.95535 1.91270 1.99004 2.14146 2.15168 1.91266 1.92915 1.93973 1.88933 1.89417 1.89775 1.91141 1.93669 1.93996 1.89099 1.88384 1.89952 2.05517 2.11355 2.11429 2.09163 2.08825 2.10327 2.15333 2.01603 2.11382 2.06006 2.12057 2.10253 1.05523 -2.99301 -0.70887 1.78214 -0.38392 -2.60380 -1.20649 2.04812 3.12952 0.10095 0.96291 -2.06566 -1.49760 0.67185 2.69071 -1.32129 0.83393 2.85935 -3.13598 0.00146 -0.10485 3.03259 3.14149 0.00407 0.00334 -3.13674 -3.03639 -0.95555 1.15332 1.09787 -3.10447 -0.99560 -1.03500 1.04585 -3.12847 -3.04219 -0.95539 1.16102 1.11100 -3.08539 -0.96898 -1.03701 1.04980 -3.11698 3.13857 -0.02306 -0.00756 3.11400 0.00372 3.13702 -3.11783 0.01547 0.00298 3.13764 -3.13025 0.00441 -0.00682 -3.14156 3.13318 -0.00156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000014 0.008495 0.002332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.203160e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 2 3 4 5 7 8 9 16 9 14 10 17 18 11 19 20 12 21 22 23 24 25 26 13 27 15 28 15 29 30 1.7312 1.7346 1.5857 1.7394 1.4939 1.4962 1.4091 1.0249 1.3659 1.364 1.5309 1.1072 1.1029 1.5309 1.1059 1.1022 1.423 1.1066 1.1037 1.1033 1.1062 1.1035 1.1041 1.4079 1.0942 1.4171 1.0951 1.4114 1.0958 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 9 9 2 2 2 10 10 17 3 3 3 11 11 19 5 5 6 7 7 7 21 21 22 8 8 8 24 24 25 9 9 13 12 12 15 6 6 15 13 13 14 1 1 1 1 1 1 2 3 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 5 4 5 5 7 8 9 16 16 14 10 17 18 17 18 18 11 19 20 19 20 20 6 12 12 21 22 23 22 23 23 24 25 26 25 26 26 13 27 27 15 28 28 15 29 29 14 30 30 109.2188 109.2867 105.8893 116.1545 94.833 120.2346 121.545 117.3804 126.9702 117.6882 115.0522 117.7125 111.9049 109.5057 102.8096 111.6058 111.7206 108.9148 112.1939 108.7086 102.6795 111.2686 112.0349 109.588 114.0166 122.7028 123.28 109.5834 110.5337 111.1322 108.2525 108.5263 108.741 109.5077 110.9707 111.1516 108.3439 107.9362 108.8383 117.7539 121.0977 121.1382 119.8419 119.647 120.5094 123.3785 115.51 121.1115 118.0314 121.5005 120.4669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 16 16 14 14 9 9 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 5 5 6 6 9 9 27 27 12 12 28 28 6 6 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 2 2 2 3 3 3 5 5 5 5 5 5 7 7 7 8 8 8 9 9 9 9 9 9 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 7 7 7 8 8 8 9 16 9 16 9 16 10 17 18 11 19 20 6 12 6 12 5 12 15 29 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 27 13 27 15 28 15 28 14 30 14 30 13 30 13 60.3296 -171.6055 -40.74 102.1538 -21.9629 -149.1562 -69.1311 117.3855 179.3047 5.8213 55.1594 -118.324 -85.854 38.4421 154.114 -75.6058 47.8833 163.923 -179.6013 0.1387 -5.9704 173.7697 179.9855 0.2471 0.1688 -179.721 -173.9593 -54.7344 66.1024 62.9253 -177.8499 -57.013 -59.2883 59.9366 -179.2266 -174.3281 -54.7669 66.5033 63.6298 -176.809 -55.5388 -59.4393 60.1219 -178.6079 179.8505 -1.2989 -0.4335 178.4171 0.2082 179.7352 -178.6419 0.8851 0.1676 179.7727 -179.3553 0.2499 -0.3737 -179.983 179.5103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 215.08166099999988 AuxInfo=1/0/N:10,11,7,8,13,15,12,14,9,6,5,4,2,3,1/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,12.1,15.4/rA:30P4OOO1NN2CCC3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s3;s5s6;s7;s8;s9;s12;s6;s13s14;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633122 0.000000 1.651027 2.562911 0.000000 1.470924 2.578409 2.697344 0.000000 1.749030 2.710744 2.564977 2.738409 0.000000 3.998395 4.657011 4.854196 4.636873 2.336106 0.000000 2.686058 1.450531 3.075860 3.923383 3.117486 4.764146 0.000000 2.647459 3.856964 1.456159 3.077054 3.479754 5.619120 4.523386 0.000000 2.797839 3.606609 3.914481 3.277942 1.408828 1.379162 4.067090 4.674669 0.000000 3.292065 2.458592 2.856021 4.609582 3.838706 5.672962 1.515492 4.189907 5.052638 0.000000 3.228217 4.235462 2.460450 3.097523 4.523506 6.725058 5.165418 1.515468 5.600587 4.881790 0.000000 3.207233 3.979624 4.624951 3.059396 2.493415 2.447855 4.776682 5.238720 1.416230 5.918253 5.846503 0.000000 4.594972 5.249283 5.996470 4.364692 3.729422 2.807874 5.944836 6.566486 2.407727 7.164647 7.169958 1.391325 0.000000 5.132792 5.738501 6.133332 5.535200 3.586515 1.356414 5.901992 6.830786 2.344304 6.931511 7.855550 2.770594 2.407415 0.000000 5.419775 6.028100 6.659978 5.469964 4.171248 2.423426 6.448313 7.282801 2.765971 7.624169 8.094798 2.422346 1.401174 1.401419 0.000000 2.447853 3.229402 2.656377 3.631427 1.039067 2.425469 3.217999 3.582502 2.071854 3.643912 4.853823 3.379095 4.477888 3.779454 4.653614 0.000000 2.924055 2.105232 3.432276 4.223444 2.687762 3.903783 1.105475 4.863700 3.456837 2.199156 5.730129 4.352462 5.401902 5.020345 5.700727 2.640120 0.000000 3.515682 1.975378 4.065714 4.534896 4.044845 5.483306 1.112170 5.481288 4.796730 2.187584 5.938211 5.319771 6.384278 6.490042 6.920883 4.238904 1.804957 0.000000 2.849915 4.333018 2.106158 3.089533 3.253969 5.120996 5.052321 1.106084 4.242472 4.925425 2.195041 4.775175 6.010132 6.246411 6.671378 3.388206 5.190465 6.052582 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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|29 H 1S|2S|30 H 1S|2S 0.74217 1.22742 0.95275 1.02790 1.02057 0.14807 1.83000 1.83096 1.83422 0.16524 0.16501 0.16447 0.57373 0.57923 0.60473 0.28736 0.24859 0.12327 1.13228 0.85946 0.92953 0.94121 1.31252 1.03856 1.11365 0.51509 0.27514 0.35679 1.13230 0.85945 0.92760 0.95132 1.15062 1.11064 1.19690 0.39023 0.35007 0.47806 1.13250 0.85916 0.95282 1.00733 1.19519 1.18000 1.03588 0.47852 0.45428 0.32242 1.15916 0.83113 0.79863 0.86347 0.96052 1.17822 0.97473 0.22371 0.51150 0.30845 1.15972 0.83040 0.88396 0.73190 0.94462 0.86816 1.12296 -0.04418 0.29388 0.28594 1.17441 0.81419 0.75041 0.59329 0.94519 0.88537 0.75669 0.10726 0.16961 0.07769 1.17443 0.81424 0.75166 0.58127 0.88985 0.74404 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17.7243 21.0120 7.8514 -4.2112 -2.0724 -3318.5270 -972.9394 -750.9918 -200.6339 -58.2395 -236.5792 -132.0394 -7.7859 -150.6256 -779.6764 -712.0804 -291.3991 -46.7746 -5.4652 -65.6600 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 0 215.08166099999988 AuxInfo=1/0/N:10,11,7,8,13,15,12,14,9,6,5,4,2,3,1/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,12.1,15.4/rA:30P4OOO1NN2CCC3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s3;s5s6;s7;s8;s9;s12;s6;s13s14;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.731166 0.000000 1.734615 2.825385 0.000000 1.585746 2.706469 2.819295 0.000000 1.739443 2.769736 2.557924 2.884113 0.000000 4.002805 4.667758 4.796815 4.846788 2.327643 0.000000 2.816883 1.493927 3.427635 4.105117 3.182145 4.672643 0.000000 2.763055 3.782468 1.496156 3.166756 3.914627 6.159254 4.583716 0.000000 2.821250 3.474625 3.951710 3.583700 1.409123 1.365870 3.775070 5.265993 0.000000 3.566023 2.506387 3.444252 4.906592 4.102725 5.753984 1.530912 4.365655 4.984540 0.000000 3.397869 3.773796 2.512447 3.681306 4.865416 7.184593 4.561607 1.530863 6.157449 4.108600 0.000000 3.229777 3.533340 4.749332 3.527488 2.485420 2.454308 4.058006 5.919880 1.423007 5.478029 6.601226 0.000000 4.637308 4.816362 6.125806 4.835824 3.738757 2.830046 5.167069 7.313228 2.423423 6.634971 8.006581 1.407884 0.000000 5.152070 5.650435 6.112843 5.814683 3.584292 1.363981 5.618198 7.457798 2.336405 6.821647 8.442142 2.781080 2.424917 0.000000 5.462492 5.762868 6.726046 5.863993 4.182317 2.443556 5.873578 8.009829 2.775859 7.251512 8.854792 2.444542 1.417077 1.411444 0.000000 2.394302 3.495701 2.503643 3.600753 1.024860 2.422739 3.674731 3.872649 2.063734 4.300056 4.999311 3.365762 4.485890 3.783893 4.667049 0.000000 2.919406 2.135931 3.522021 4.339222 2.633465 3.744409 1.107168 4.888958 3.062064 2.194940 5.179621 3.585218 4.603141 4.686590 5.092695 3.018384 0.000000 3.630400 2.044228 4.461031 4.691229 4.000990 5.209070 1.102919 5.536084 4.305041 2.193140 5.347668 4.277955 5.205308 5.952852 5.992661 4.607574 1.798314 0.000000 2.884591 4.170251 2.126727 2.749349 4.048918 6.218970 5.207119 1.105910 5.281835 5.237120 2.189707 5.815345 7.173302 7.453262 7.919180 4.103685 5.469195 6.102194 0.000000 3.625195 4.664719 2.043803 4.164660 4.453007 6.550815 5.245273 1.102157 5.841502 4.823653 2.196431 6.673774 8.040342 7.890908 8.596251 4.158996 5.438413 6.263396 1.804179 0.000000 4.548531 3.453921 4.390421 5.944592 4.810506 6.140109 2.168824 5.357906 5.552103 1.106565 5.117113 6.085053 7.112323 7.121952 7.596235 4.915083 2.550168 2.526189 6.270151 5.696597 0.000000 3.938955 2.731790 3.822827 5.037023 4.839572 6.657477 2.178795 4.417557 5.754070 1.103692 3.777558 6.081986 7.272767 7.715408 8.032491 5.127160 3.108574 2.543287 5.280514 4.955363 1.790994 0.000000 3.335658 2.829286 2.717688 4.753145 3.813822 5.596394 2.186071 3.625067 4.911114 1.103318 3.585542 5.633517 6.866275 6.792267 7.392253 3.788169 2.534516 3.111029 4.584979 3.907578 1.793780 1.793860 0.000000 4.392459 4.836281 3.458236 4.436160 5.857624 8.169556 5.652298 2.167539 7.152556 5.125904 1.106204 7.577652 8.979420 9.432357 9.844576 5.946646 6.284706 6.404414 2.547796 2.530058 6.092781 4.700387 4.583006 0.000000 3.767110 3.794814 2.745675 4.399242 5.084320 7.344385 4.232171 2.184143 6.390773 3.443239 1.103516 6.913010 8.304801 8.616999 9.091246 5.144645 4.897551 5.011715 3.107927 2.555193 4.345750 3.047072 2.901055 1.791591 0.000000 3.116376 3.247861 2.839730 3.135843 4.779519 7.093122 4.259690 2.186859 5.931931 4.069095 1.104094 6.142765 7.522229 8.263378 8.503909 5.135535 4.998351 4.887355 2.520377 3.113837 5.136866 3.622399 3.818658 1.787445 1.795439 0.000000 2.852611 2.997940 4.544708 2.840787 2.760824 3.437362 3.836860 5.548637 2.197880 5.256547 6.045607 1.094206 2.184637 3.874710 3.444705 3.763224 3.669293 3.979955 5.393401 6.428671 5.983552 5.678549 5.487202 6.986141 6.423967 5.445703 0.000000 5.281287 5.294395 6.884967 5.252471 4.644387 3.925145 5.735229 7.983612 3.422369 7.249770 8.554496 2.169506 1.095123 3.426894 2.187033 5.469743 5.317854 5.603841 7.786247 8.791670 7.739633 7.779259 7.587589 9.498987 8.890627 7.953298 2.515499 0.000000 6.070472 6.604060 6.855078 6.799128 4.412984 2.085372 6.444569 8.211063 3.307332 7.545604 9.266783 3.876120 3.432307 1.095846 2.188939 4.406671 5.439653 6.803984 8.236530 8.535328 7.746749 8.501825 7.457380 10.247659 9.399310 9.171053 4.969256 4.355662 0.000000 6.541018 6.777637 7.819495 6.876969 5.274031 3.422192 6.841720 9.098456 3.868796 8.234483 9.936188 3.445137 2.196222 2.180201 1.093559 5.728464 6.059535 6.867046 8.985243 9.682825 8.517415 9.014723 8.420247 10.923817 10.171512 9.559957 4.365235 2.544468 2.532156 0.000000 1.0066952 0.2958701 0.2749627 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 7035 LenP2D= 22497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.86D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1026.90657246855 -1026.80237854677 0.104193921779 -1027.17587321520 -0.373494668430 -1027.31576566063 -0.139892445426 -1027.38677181699 -0.071006156360 -1027.39102848942 -0.004256672432 -1027.39178150950 -0.000753020076 -1027.39195884838 -0.000177338886 -1027.39196927427 -0.000010425892 -1027.39204150618 -0.000072231902 -1027.39204038299 0.000001123190 -1027.39204221163 -0.000001828642 -1027.39204234764 -0.000000136017 -1027.39204238306 -0.000000035419 -1027.39204238664 -0.000000003582 -1027.39204238683 -0.000000000189 -1027.39204238688 -0.000000000044 -1027.39204238690 -0.000000000019 -1027.39204239 18 1.024040549938e+03 -4.795890345911e+03 1.553488431019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.69064275e-01 9.35139739e-02 -8.16955379e-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 15 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029823669 -0.016535670 -0.093197522 -0.001599917 -0.027477314 0.012951245 -0.017091171 0.000141134 -0.016345235 0.003584524 0.044846547 0.117695941 0.003257713 0.003740295 -0.004899147 -0.011993551 -0.001764194 0.001669002 0.002663338 -0.026061593 -0.001190813 -0.015960272 0.012489246 -0.015183862 0.008578910 0.001192280 -0.014013376 -0.009664117 0.001717157 -0.009596221 -0.002672371 0.001135472 0.014736327 -0.013902053 -0.002008685 0.005745364 0.006458448 0.000371928 0.008252847 0.001154290 0.000568629 -0.006262594 0.008705236 0.001180150 -0.001235458 0.001625357 -0.000483773 0.012591790 0.000815711 0.000388450 -0.001248174 0.000573011 0.002631710 -0.008979671 -0.000395398 0.001858493 0.000985776 0.000301940 0.006151828 0.005597390 0.002493387 -0.006088066 -0.003917413 -0.000583212 -0.002103280 0.002817441 0.002300727 0.000171482 0.000376016 -0.003713046 0.005658999 -0.002105610 -0.002366822 -0.003169345 -0.003680244 0.001693844 0.000241436 -0.002739974 -0.000769532 -0.000068177 -0.002474720 0.000191344 0.000115043 0.002785167 0.000017711 0.000101771 0.000516764 0.006472300 0.001058043 0.000348965 0.117695941 0.018388516 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1027.42399987375 -1027.42403780503 -0.000037931287 -1027.42403731683 0.000000488207 -1027.42403803238 -0.000000715551 -1027.42403809176 -0.000000059379 -1027.42403811038 -0.000000018626 -1027.42403811105 -0.000000000666 -1027.42403811111 -0.000000000056 -1027.42403811112 -0.000000000015 -1027.42403811 9 1.023031313275e+03 -4.743291395525e+03 1.527896909293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 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 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 -76.515718 -18.798059 -18.792895 -18.747264 -14.035510 -14.002802 -9.990802 -9.962885 -9.961462 -9.942193 -9.928028 -9.918253 -9.914286 -9.895675 -9.895339 -6.484778 -4.701593 -4.700636 -4.700483 -0.971971 -0.932756 -0.896638 -0.881115 -0.829695 -0.735378 -0.703575 -0.691554 -0.684334 -0.612777 -0.585586 -0.576232 -0.566445 -0.529842 -0.496316 -0.472685 -0.463079 -0.445946 -0.429785 -0.425409 -0.416606 -0.400752 -0.397504 -0.385125 -0.377623 -0.368514 -0.359588 -0.350691 -0.347016 -0.339421 -0.337347 -0.328040 -0.306811 -0.298215 -0.289284 -0.265231 -0.260796 -0.254717 -0.245440 -0.240800 -0.217371 -0.207030 -0.062399 -0.048908 -0.043393 0.004412 0.034378 0.050625 0.079578 0.085264 0.089366 0.092633 0.101253 0.103879 0.107144 0.121072 0.126320 0.128996 0.137409 0.141955 0.154823 0.155557 0.163481 0.168589 0.179042 0.184014 0.193530 0.195226 0.198044 0.208031 0.226654 0.229692 0.245330 0.251355 0.260865 0.267971 0.272262 0.274233 0.280313 0.283763 0.303252 0.311968 0.318843 0.329202 0.338009 0.350612 0.354960 0.362201 0.379917 0.382643 0.391277 0.397377 0.402527 0.408304 0.413997 0.438401 0.450505 0.464056 0.489455 0.502828 0.543408 0.552557 0.558154 0.582620 0.585662 0.603566 0.613715 0.641089 0.655845 0.657297 0.663674 0.696687 0.736035 0.754378 0.767471 0.782494 0.810964 0.818079 0.852977 0.868005 0.879117 0.886137 0.896495 0.911566 0.933500 0.946548 0.959385 0.972447 0.990211 1.012204 1.038878 1.061273 1.070432 1.083644 1.094434 1.111520 1.118754 1.129188 1.141218 1.170066 1.195235 1.245757 1.272258 1.316916 1.347876 1.435944 1.510353 1.552225 1.568802 1.749287 4.650370 4.710516 4.803647 6.244291 22.299136 22.467493 22.479812 22.487018 22.536855 22.604926 22.618428 22.623026 22.722488 31.480606 31.557442 41.448674 41.486510 41.543089 166.605442 106.133519 29.117864 29.117620 29.118495 22.044524 22.046155 15.957823 15.960569 15.960071 15.956215 15.956186 15.954678 15.955539 15.956777 15.956706 15.609477 14.675145 14.677366 14.673183 2.450872 2.650461 1.966238 2.730880 2.013119 1.694113 1.652803 1.559587 1.698130 1.844284 1.525306 1.603884 1.609112 1.773624 1.412989 1.563995 1.522520 1.333491 1.279737 1.470257 1.367786 1.342937 1.373750 1.362102 1.321124 1.789572 1.396180 1.235023 1.408359 1.377258 1.324914 1.410427 1.632098 1.676333 1.745258 2.097528 1.355859 2.191065 2.164382 2.319874 1.852112 1.588401 1.580350 3.082850 1.940898 2.526054 2.536694 2.096303 1.934860 1.425526 1.435257 1.818877 1.658477 1.278526 1.219496 1.453253 1.365470 1.255485 1.388864 0.876042 1.242971 1.502713 1.155786 1.155805 1.185849 1.231363 1.432594 1.311242 1.351773 1.470049 1.349678 1.276885 1.347912 1.564484 1.355323 1.702691 1.227406 1.500301 1.349927 1.257254 1.403701 1.689653 1.822715 1.393425 2.175458 1.825502 1.951805 1.676063 2.062424 1.953315 2.305829 2.004950 1.769263 1.983136 2.154081 2.240696 2.364678 2.374091 2.542916 2.070534 2.383241 2.770829 2.274349 2.118956 2.533505 2.332660 2.196218 2.160103 2.261650 2.755819 2.268504 2.419714 2.673598 2.795277 2.766555 2.628111 2.738323 2.659869 2.678921 2.799271 2.979695 2.869359 2.944256 2.949838 2.824696 2.855593 2.821754 2.978445 2.931325 2.873505 2.816168 2.613545 2.741875 2.643520 2.695940 2.746099 2.639998 2.803909 2.731969 2.889934 2.668611 2.778214 3.003961 2.757496 3.366002 3.171807 4.061206 4.922249 4.877163 5.228692 11.468210 11.513852 11.478038 25.469722 57.407101 57.406058 57.407217 57.406265 57.399382 57.380670 57.388653 57.385480 57.385230 80.070036 80.071580 105.850684 105.848144 105.842694 431.458746 1.023031313275D+03 PT4228.800S 2018-02-21T23:29:38.000+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 P O O O N N C C C C C C C C C H H H H H H H H H H H H H H H 1.474289 -0.474221 -0.547183 -0.618094 -0.809523 -0.077354 -0.274112 -0.257884 0.211571 -0.651921 -0.672848 -0.286030 -0.179814 -0.338091 -0.195502 0.362096 0.222342 0.228272 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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 29 H 1S 2S 30 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|29 H 1S|2S|30 H 1S|2S 0.74224 1.22733 0.95394 1.02703 1.03774 0.22081 1.82875 1.82904 1.83108 0.16583 0.16553 0.16457 0.54720 0.54905 0.58094 0.33049 0.27834 0.12430 1.13247 0.85933 0.94157 0.95220 1.29456 0.97227 1.12310 0.52219 0.28966 0.39611 1.13244 0.85937 0.93773 0.95586 1.04041 1.23573 1.11942 0.33478 0.47169 0.45428 1.13273 0.85901 0.96767 1.01105 1.18424 1.14812 0.97929 0.48815 0.45858 0.35940 1.15914 0.83113 0.80005 0.86450 0.94272 1.16168 1.01520 0.22471 0.48836 0.34165 1.15971 0.83039 0.88434 0.73406 0.95280 0.90387 1.08099 -0.04102 0.30120 0.26127 1.17446 0.81419 0.75075 0.60679 0.92944 0.83940 0.79706 0.11266 0.12710 0.09958 1.17447 0.81424 0.75124 0.60202 0.73306 0.88038 0.94929 0.05593 0.11491 0.18096 1.17442 0.81424 0.77705 0.23839 0.82354 0.81032 0.90775 -0.10066 0.18442 0.14144 1.17423 0.81440 0.72791 0.67531 0.87860 0.93168 0.90842 0.13691 0.21817 0.18439 1.17423 0.81442 0.72798 0.67812 0.89618 0.89745 0.92635 0.16291 0.16407 0.21000 1.17432 0.81420 0.75242 0.50656 0.93445 0.80564 0.89711 0.05145 0.21988 0.13037 1.17445 0.81414 0.76127 0.51466 0.91764 0.75519 0.91863 -0.02099 0.22072 0.11883 1.17445 0.81420 0.76965 0.49440 0.87229 0.77339 0.93028 0.12341 0.21363 0.16653 1.17437 0.81422 0.75318 0.51213 0.93790 0.79569 0.88813 0.13630 0.21502 -0.03644 0.47463 0.14522 0.51307 0.25705 0.51401 0.25629 0.51118 0.24684 0.51463 0.25829 0.50662 0.28044 0.50830 0.26336 0.50793 0.24869 0.50646 0.27558 0.50909 0.26572 0.50769 0.23773 0.51047 0.21373 0.51450 0.24631 0.51633 0.24392 0.51335 0.25393 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 P O O O N N C C C C C C C C C H H H H H H H H H H H H H H H 1.395800 -0.483468 -0.541709 -0.588231 -0.829146 -0.067624 -0.251421 -0.256481 0.229080 -0.650016 -0.651714 -0.286399 -0.174555 -0.332226 -0.190507 0.380146 0.229876 0.229695 0.241976 0.227079 0.212936 0.228339 0.243383 0.217955 0.225191 0.254574 0.275801 0.239192 0.239749 0.232726 0.00000 -1.93654284e-01 -7.11663505e-01 -8.48151580e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4922 -1.8089 -2.1558 2.8569 -76.3335 -94.8141 -103.6472 -4.4975 7.3940 -1.1475 15.2648 -3.2158 -12.0489 -4.4975 7.3940 -1.1475 35.5959 -34.5077 20.1053 -14.5635 6.8744 13.3603 20.2283 -19.2475 -2.7485 -5.0349 -3583.3064 -855.8880 -653.1659 -111.5736 -2.5484 -32.7850 -52.9476 52.8916 -80.0261 -839.3877 -780.4031 -260.3376 -44.5311 22.2285 -8.2218 0 -1027.4240381 8.397E-9 2.474E-5 11.3489973,-2.390905,-8.9580923,-3.3437873,5.4972536,-0.853106 C01 [X(C9H15N2O3P1)] -0.1936543 -0.7116635 -0.8481516 @ 0.000032884 -0.000087708 -0.000129849 -0.000005136 -0.000002533 -0.000018542 -0.000012002 -0.000003276 0.000018020 -0.000006188 0.000045952 0.000089896 -0.000034770 -0.000017629 0.000027220 -0.000005749 -0.000030153 -0.000005283 -0.000007037 0.000071376 0.000033055 0.000027381 0.000015762 0.000017083 0.000026806 0.000021237 0.000020927 0.000024780 -0.000000457 -0.000024630 0.000003950 0.000013165 -0.000015013 -0.000007229 -0.000003744 -0.000017083 -0.000012236 -0.000013039 -0.000004413 0.000022672 0.000009888 0.000015473 -0.000009576 -0.000013580 -0.000013522 -0.000000517 0.000013087 -0.000006533 0.000001185 -0.000008931 -0.000003602 -0.000011181 -0.000008812 -0.000004926 0.000000778 -0.000007957 0.000010115 -0.000000541 0.000007370 0.000000090 -0.000011382 0.000009665 0.000000588 -0.000010269 0.000006906 -0.000001144 -0.000014025 0.000006225 0.000006794 0.000011780 0.000004898 0.000006353 0.000005068 0.000012269 0.000003331 -0.000001459 0.000001053 0.000006411 -0.000003607 -0.000009458 0.000001360 0.000000318 -0.000009504 -0.000005832 -0.000000588 -0.000010036 -0.000002999 -0.000004111 -0.000012038 -0.000003347 215.08166099999988 AuxInfo=1/0/N:10,11,7,8,13,15,12,14,9,6,5,4,2,3,1/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,12.1,15.4/rA:30P4OOO1NN2CCC3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s3;s5s6;s7;s8;s9;s12;s6;s13s14;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000258626 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H15N2O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.08166099999988 0 1 AuxInfo=1/0/N:10,11,7,8,13,15,12,14,9,6,5,4,2,3,1/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,12.1,15.4/rA:30P4OOO1NN2CCC3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s3;s5s6;s7;s8;s9;s12;s6;s13s14;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3040.inp" -scrdir="/scratch/" chk=000258626-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 000258626 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 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 (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| 0.000256 0.000076 0.107660 0.031558 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.768584e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1164.9391948665 188 432 188 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 30 30 30 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 0 215.08166099999988 AuxInfo=1/0/N:10,11,7,8,13,15,12,14,9,6,5,4,2,3,1/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,12.1,15.4/rA:30P4OOO1NN2CCC3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s3;s5s6;s7;s8;s9;s12;s6;s13s14;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.731166 0.000000 1.734614 2.825385 0.000000 1.585746 2.706469 2.819295 0.000000 1.739443 2.769736 2.557924 2.884113 0.000000 4.002806 4.667757 4.796815 4.846788 2.327643 0.000000 2.816884 1.493927 3.427635 4.105118 3.182145 4.672643 0.000000 2.763054 3.782468 1.496156 3.166756 3.914626 6.159254 4.583716 0.000000 2.821251 3.474624 3.951709 3.583700 1.409123 1.365870 3.775070 5.265993 0.000000 3.566023 2.506387 3.444252 4.906592 4.102724 5.753983 1.530912 4.365655 4.984539 0.000000 3.397869 3.773796 2.512447 3.681306 4.865416 7.184592 4.561607 1.530863 6.157449 4.108600 0.000000 3.229778 3.533340 4.749332 3.527488 2.485420 2.454307 4.058006 5.919879 1.423008 5.478029 6.601227 0.000000 4.637308 4.816361 6.125805 4.835823 3.738756 2.830045 5.167069 7.313227 2.423422 6.634971 8.006581 1.407883 0.000000 5.152070 5.650434 6.112842 5.814683 3.584291 1.363980 5.618198 7.457798 2.336404 6.821646 8.442142 2.781080 2.424917 0.000000 5.462492 5.762867 6.726045 5.863993 4.182316 2.443554 5.873578 8.009828 2.775859 7.251511 8.854792 2.444541 1.417078 1.411444 0.000000 2.394303 3.495701 2.503642 3.600753 1.024860 2.422740 3.674732 3.872649 2.063734 4.300056 4.999311 3.365763 4.485890 3.783893 4.667048 0.000000 2.919406 2.135930 3.522020 4.339222 2.633464 3.744409 1.107168 4.888957 3.062064 2.194939 5.179620 3.585218 4.603141 4.686590 5.092695 3.018384 0.000000 3.630400 2.044228 4.461031 4.691229 4.000990 5.209069 1.102919 5.536084 4.305040 2.193140 5.347668 4.277955 5.205308 5.952852 5.992661 4.607575 1.798314 0.000000 2.884590 4.170251 2.126727 2.749350 4.048918 6.218970 5.207119 1.105910 5.281835 5.237120 2.189707 5.815346 7.173301 7.453262 7.919179 4.103684 5.469194 6.102194 0.000000 3.625194 4.664719 2.043804 4.164661 4.453007 6.550815 5.245273 1.102158 5.841502 4.823653 2.196431 6.673774 8.040341 7.890908 8.596251 4.158996 5.438412 6.263396 1.804179 0.000000 4.548531 3.453920 4.390420 5.944592 4.810505 6.140109 2.168823 5.357905 5.552102 1.106564 5.117113 6.085052 7.112322 7.121951 7.596234 4.915083 2.550167 2.526189 6.270151 5.696597 0.000000 3.938956 2.731790 3.822828 5.037023 4.839572 6.657476 2.178795 4.417557 5.754070 1.103693 3.777558 6.081986 7.272767 7.715408 8.032490 5.127160 3.108574 2.543287 5.280514 4.955363 1.790994 0.000000 3.335658 2.829287 2.717688 4.753145 3.813822 5.596394 2.186071 3.625067 4.911114 1.103319 3.585542 5.633517 6.866275 6.792267 7.392252 3.788169 2.534516 3.111029 4.584979 3.907577 1.793780 1.793861 0.000000 4.392459 4.836282 3.458237 4.436160 5.857624 8.169556 5.652298 2.167539 7.152556 5.125905 1.106204 7.577653 8.979419 9.432357 9.844576 5.946646 6.284705 6.404414 2.547796 2.530059 6.092781 4.700387 4.583006 0.000000 3.767110 3.794815 2.745676 4.399243 5.084320 7.344385 4.232172 2.184144 6.390773 3.443240 1.103516 6.913010 8.304801 8.616999 9.091246 5.144645 4.897551 5.011716 3.107927 2.555193 4.345750 3.047073 2.901055 1.791591 0.000000 3.116376 3.247862 2.839730 3.135843 4.779519 7.093122 4.259691 2.186858 5.931931 4.069096 1.104094 6.142765 7.522229 8.263378 8.503909 5.135536 4.998351 4.887356 2.520377 3.113837 5.136866 3.622400 3.818659 1.787445 1.795440 0.000000 2.852612 2.997940 4.544708 2.840787 2.760824 3.437361 3.836860 5.548636 2.197880 5.256547 6.045607 1.094206 2.184636 3.874710 3.444705 3.763224 3.669293 3.979956 5.393401 6.428671 5.983552 5.678549 5.487202 6.986141 6.423968 5.445704 0.000000 5.281287 5.294394 6.884967 5.252470 4.644387 3.925144 5.735229 7.983612 3.422369 7.249770 8.554496 2.169506 1.095124 3.426894 2.187034 5.469743 5.317855 5.603841 7.786247 8.791670 7.739632 7.779258 7.587589 9.498987 8.890627 7.953298 2.515499 0.000000 6.070473 6.604060 6.855078 6.799128 4.412984 2.085372 6.444569 8.211064 3.307332 7.545604 9.266783 3.876120 3.432307 1.095847 2.188939 4.406671 5.439653 6.803985 8.236531 8.535329 7.746749 8.501825 7.457380 10.247660 9.399311 9.171053 4.969256 4.355663 0.000000 6.541019 6.777636 7.819495 6.876970 5.274031 3.422192 6.841720 9.098456 3.868796 8.234483 9.936188 3.445137 2.196223 2.180201 1.093560 5.728464 6.059535 6.867046 8.985244 9.682825 8.517414 9.014723 8.420247 10.923817 10.171513 9.559958 4.365235 2.544469 2.532156 0.000000 C9H15N2O3P 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 0 215.08166099999988 AuxInfo=1/0/N:10,11,7,8,13,15,12,14,9,6,5,4,2,3,1/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,12.1,15.4/rA:30P4OOO1NN2CCC3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s3;s5s6;s7;s8;s9;s12;s6;s13s14;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0066952 0.2958701 0.2749628 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= 7750 NPrTT= 38585 LenC2= 7035 LenP2D= 22497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.86D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1026.93015713388 -1026.59582429397 0.334332839905 -1027.05258386002 -0.456759566043 -1027.30039750235 -0.247813642337 -1027.40095157658 -0.100554074228 -1027.42052644033 -0.019574863752 -1027.42333969051 -0.002813250180 -1027.42382665132 -0.000486960811 -1027.42386241216 -0.000035760833 -1027.42386521302 -0.000002800863 -1027.42403269776 -0.000167484738 -1027.42402892527 0.000003772490 -1027.42403353090 -0.000004605633 -1027.42403349165 0.000000039247 -1027.42403356718 -0.000000075529 -1027.42403357050 -0.000000003316 -1027.42403357080 -0.000000000304 -1027.42403357081 -0.000000000007 -1027.42403357082 -0.000000000009 -1027.42403357 19 1.023031381821e+03 -4.743291384231e+03 1.527896773973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208741. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.33D-15 1.08D-09 XBig12= 2.91D+02 8.81D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.33D-15 1.08D-09 XBig12= 7.89D+01 1.87D+00. 90 vectors produced by pass 2 Test12= 8.33D-15 1.08D-09 XBig12= 3.56D-01 6.69D-02. 90 vectors produced by pass 3 Test12= 8.33D-15 1.08D-09 XBig12= 1.89D-04 1.37D-03. 59 vectors produced by pass 4 Test12= 8.33D-15 1.08D-09 XBig12= 2.14D-08 1.55D-05. 8 vectors produced by pass 5 Test12= 8.33D-15 1.08D-09 XBig12= 1.61D-12 1.23D-07. 3 vectors produced by pass 6 Test12= 8.33D-15 1.08D-09 XBig12= 3.94D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 430 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.193 -6.984 110.039 -2.746 -1.878 126.250 305.078 -18.080 180.472 -5.324 -13.573 275.217 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1475.500S 2018-02-21T23:35:55.000+01:00 -76.51572 -18.79806 -18.79292 -18.74727 -14.03550 -14.00280 -9.99080 -9.96287 -9.96146 -9.94219 -9.92803 -9.91826 -9.91429 -9.89566 -9.89535 -6.48478 -4.70160 -4.70064 -4.70049 -0.97198 -0.93276 -0.89664 -0.88112 -0.82969 -0.73538 -0.70357 -0.69156 -0.68433 -0.61278 -0.58559 -0.57624 -0.56644 -0.52984 -0.49631 -0.47269 -0.46308 -0.44595 -0.42978 -0.42541 -0.41660 -0.40075 -0.39751 -0.38512 -0.37762 -0.36851 -0.35959 -0.35069 -0.34701 -0.33942 -0.33735 -0.32804 -0.30682 -0.29821 -0.28929 -0.26525 -0.26080 -0.25472 -0.24544 -0.24080 -0.21737 -0.20703 -0.06240 -0.04891 -0.04340 0.00442 0.03437 0.05066 0.07958 0.08527 0.08937 0.09262 0.10127 0.10389 0.10716 0.12108 0.12632 0.12900 0.13741 0.14196 0.15483 0.15555 0.16350 0.16859 0.17905 0.18402 0.19353 0.19523 0.19805 0.20804 0.22667 0.22974 0.24535 0.25137 0.26087 0.26798 0.27227 0.27424 0.28034 0.28378 0.30328 0.31198 0.31888 0.32921 0.33802 0.35060 0.35498 0.36223 0.37992 0.38266 0.39129 0.39738 0.40255 0.40833 0.41397 0.43841 0.45053 0.46407 0.48947 0.50284 0.54342 0.55258 0.55808 0.58265 0.58567 0.60354 0.61370 0.64109 0.65585 0.65727 0.66369 0.69669 0.73600 0.75438 0.76744 0.78248 0.81099 0.81810 0.85294 0.86801 0.87911 0.88613 0.89649 0.91157 0.93347 0.94655 0.95937 0.97245 0.99021 1.01221 1.03886 1.06128 1.07043 1.08367 1.09443 1.11152 1.11875 1.12918 1.14121 1.17006 1.19523 1.24577 1.27226 1.31692 1.34786 1.43596 1.51035 1.55224 1.56883 1.74935 4.65036 4.71052 4.80365 6.24429 22.29913 22.46750 22.47981 22.48702 22.53685 22.60493 22.61843 22.62302 22.72249 31.48061 31.55745 41.44866 41.48650 41.54308 166.60544 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 P O O O N N C C C C C C C C C H H H H H H H H H H H H H H H 1.395748 -0.483515 -0.541652 -0.588204 -0.829255 -0.067556 -0.251038 -0.256497 0.229043 -0.650181 -0.651492 -0.286597 -0.174604 -0.332144 -0.190519 0.380142 0.229776 0.229644 0.241978 0.227064 0.212950 0.228366 0.243413 0.217902 0.225127 0.254532 0.275889 0.239207 0.239741 0.232729 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 P O O O N N C C C C C C C C C 1.395748 -0.483515 -0.541652 -0.588204 -0.449113 -0.067556 0.208382 0.212545 0.229043 0.034548 0.046070 -0.010708 0.064603 -0.092402 0.042211 0.00000 1.91313567e-01 9.70060847e-01 -5.35024375e-01 1.98193280e+02 -6.98444075e+00 1.10038891e+02 -2.74558872e+00 -1.87840382e+00 1.26249728e+02 -8.3409 -0.0020 -0.0014 0.0011 4.7946 9.1240 22.4659 30.6601 41.0446 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 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 22.2404 30.4312 40.9067 50.1977 58.0448 79.6706 97.6273 152.1867 164.2082 172.0596 207.2778 246.6562 251.0441 259.8355 286.2916 323.6573 384.4864 401.7340 406.0029 432.2938 489.7283 504.9008 569.6024 586.4131 616.1811 628.8642 674.0935 738.3368 769.2093 783.5724 802.8893 803.1420 861.3994 865.3768 874.4065 895.1825 950.1673 955.4801 988.2841 1012.1050 1020.3609 1040.6629 1064.9418 1090.1524 1092.0676 1095.0767 1141.5549 1146.8702 1172.5985 1231.6749 1267.8257 1273.5878 1312.1205 1331.2850 1348.2269 1355.0928 1375.2447 1387.9602 1395.2978 1426.1618 1458.0871 1462.0671 1463.6507 1465.9596 1469.7517 1480.4128 1488.5188 1567.9784 1591.8761 2987.8598 2988.6156 3001.8372 3014.9926 3075.4276 3080.7897 3084.3071 3087.8603 3108.8585 3111.0559 3134.7088 3144.1191 3160.5962 3177.7353 3531.3172 4.1897 3.6305 2.6876 2.7394 3.5935 3.9501 4.5445 3.3816 3.5148 4.7120 2.0182 1.4459 2.1511 2.7544 3.5493 4.9401 5.6758 4.0496 3.4187 3.8592 5.2245 2.0854 5.7147 3.9947 1.9622 4.9190 5.8597 1.8520 4.5460 2.3698 1.1256 1.1284 3.2895 3.4527 1.4094 4.2212 1.4308 6.4493 1.3364 2.9995 3.1633 2.4246 9.7636 1.6637 2.1677 2.1304 1.5235 1.5658 1.0945 1.5510 1.1230 1.1126 1.7719 5.1750 1.2167 1.2244 1.7971 1.2298 1.2238 2.1985 1.0492 1.0757 1.2073 1.0785 1.8366 1.0577 1.0523 5.6578 5.7898 1.0360 1.0361 1.0618 1.0616 1.1026 1.1011 1.0977 1.0986 1.1031 1.1049 1.0884 1.0895 1.0956 1.1012 1.0752 0.0012 0.0020 0.0026 0.0041 0.0071 0.0148 0.0255 0.0461 0.0558 0.0822 0.0511 0.0518 0.0799 0.1096 0.1714 0.3049 0.4944 0.3851 0.3320 0.4249 0.7382 0.3132 1.0924 0.8094 0.4390 1.1461 1.5688 0.5948 1.5848 0.8573 0.4275 0.4288 1.4381 1.5234 0.6349 1.9930 0.7611 3.4690 0.7690 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