Gaussian 09 GINC-KIMIK2075 CBGUSER 000258017 EM64L-G09RevD.01 22-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 304.2115999999998 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,9,10,13,14,5,6,7,8,11,12,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:38OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5s8;s6s7;s3s5;s4s6;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9278.inp" -scrdir="/scratch/" chk=000258017.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 000258017 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 16 16 16 16 12 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 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 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 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 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 5 5 6 6 6 7 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 7 37 8 38 11 12 7 9 11 8 10 12 10 9 25 26 13 14 15 16 17 18 19 27 20 28 21 29 22 30 23 31 23 32 24 33 24 34 35 36 1.3581 1.0295 1.3581 1.0296 1.2249 1.2249 1.4184 1.3954 1.4872 1.4183 1.3955 1.4872 1.4078 1.4079 1.0935 1.0935 1.491 1.491 1.4024 1.4021 1.4024 1.4021 1.3969 1.0908 1.3977 1.0913 1.3969 1.0908 1.3977 1.0913 1.3996 1.0895 1.3986 1.0895 1.3996 1.0895 1.3986 1.0895 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 7 8 7 7 9 8 8 10 1 1 5 2 2 6 5 5 8 6 6 7 3 3 5 4 4 6 11 11 15 12 12 17 13 13 19 13 13 20 14 14 21 14 14 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 1 2 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 37 38 9 11 11 10 12 12 5 10 10 6 9 9 8 25 25 7 26 26 5 13 13 6 14 14 15 16 16 17 18 18 19 27 27 20 28 28 21 29 29 22 30 30 23 31 31 23 32 32 24 33 33 24 34 34 20 35 35 22 36 36 112.4005 112.3976 118.5345 119.5122 121.9392 118.5322 119.5196 121.9344 123.9986 114.5781 121.4226 124.0033 114.5707 121.4253 119.9966 121.6387 118.3583 119.9987 121.6325 118.3624 119.8311 120.6728 119.496 119.8405 120.6829 119.4765 120.6386 119.0219 120.3016 120.6198 119.0326 120.3102 119.6784 120.2198 120.1005 119.7138 119.9387 120.3469 119.6732 120.2232 120.1024 119.7078 119.95 120.3416 120.0941 119.8915 120.0144 120.0482 119.8695 120.0813 120.0947 119.8901 120.0153 120.0498 119.8669 120.0822 120.1543 119.8987 119.9468 120.1549 119.8979 119.9469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 37 37 38 38 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 1 1 5 5 2 2 6 6 3 3 5 5 4 4 6 6 11 11 16 16 11 11 15 15 12 12 18 18 12 12 17 17 13 13 27 27 13 13 28 28 14 14 29 29 14 14 30 30 15 15 31 31 16 16 32 32 17 17 33 33 18 18 34 34 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 7 7 8 8 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 5 10 6 9 1 10 1 10 8 25 8 25 3 13 3 13 2 9 2 9 7 26 7 26 4 14 4 14 6 26 6 26 5 25 5 25 15 16 15 16 17 18 17 18 19 27 19 27 20 28 20 28 21 29 21 29 22 30 22 30 23 31 23 31 23 32 23 32 24 33 24 33 24 34 24 34 20 35 20 35 19 35 19 35 22 36 22 36 21 36 21 36 -4.5611 175.7349 -4.4539 175.8354 177.5491 -2.7663 -1.1128 178.5718 1.8854 -177.178 -179.4869 1.4497 9.036 -170.8657 -169.5787 10.5197 177.562 -2.7464 -1.1149 178.5768 1.8657 -177.1934 -179.4911 1.4499 8.875 -171.0347 -169.7553 10.335 -179.4232 -0.3337 0.8644 179.9539 -179.4369 -0.343 0.8442 179.938 -124.7259 53.0435 55.175 -127.0556 -124.4417 53.3395 55.4672 -126.7516 178.4233 -1.1693 0.6825 -178.9101 -178.9468 0.7679 -1.1697 178.545 178.4231 -1.1779 0.6703 -178.9307 -178.9453 0.7705 -1.157 178.5588 0.1501 -179.8721 179.7432 -0.2791 0.8242 -179.5406 -178.8893 0.7459 0.1535 -179.87 179.755 -0.2685 0.82 -179.5448 -178.8946 0.7405 -0.4934 179.6956 179.5289 -0.2821 0.0031 179.814 -179.6313 0.1796 -0.4882 179.7 179.5353 -0.2765 -0.0016 179.81 -179.636 0.1756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12191 LenP2D= 38580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.63D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00614 0.00891 0.00931 0.01468 0.01513 0.01631 0.01707 0.01757 0.01844 0.01903 0.02000 0.02021 0.02050 0.02062 0.02068 0.02080 0.02086 0.02088 0.02092 0.02093 0.02099 0.02100 0.02102 0.02106 0.02107 0.02108 0.02109 0.02110 0.02114 0.02115 0.02116 0.02762 0.03934 0.07599 0.08628 0.15203 0.15738 0.15980 0.15988 0.15992 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16006 0.16097 0.18913 0.20870 0.21988 0.21998 0.22005 0.22009 0.22699 0.23482 0.23507 0.23635 0.23919 0.24921 0.24942 0.24979 0.25000 0.25048 0.26738 0.29748 0.31730 0.33371 0.33623 0.34051 0.34328 0.34481 0.34540 0.34663 0.34686 0.34808 0.34809 0.34820 0.34871 0.34873 0.34875 0.34885 0.35905 0.39662 0.40065 0.41384 0.41515 0.41656 0.41744 0.41911 0.42604 0.42921 0.43958 0.44617 0.45151 0.45417 0.45521 0.45630 0.45819 0.45848 0.46079 0.46125 0.48905 0.53373 0.59198 0.72736 0.87589 0.93262 RFO step: Lambda=-6.27488036D-07. 1 2 3 0.00179221 0.00000128 0.00000000 0.00000086 0.00000055 0.00000055 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 R34 R35 R36 R37 R38 R39 R40 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.60789 1.94641 2.60789 1.94639 2.44951 2.44951 2.73883 2.68102 2.80194 2.73880 2.68102 2.80194 2.66121 2.66120 2.06408 2.06407 2.82108 2.82109 2.68800 2.68765 2.68802 2.68765 2.66668 2.06815 2.66132 2.06862 2.66667 2.06814 2.66132 2.06862 2.67252 2.06953 2.67618 2.06957 2.67252 2.06954 2.67618 2.06957 2.07044 2.07044 1.86279 1.86279 2.07070 2.06601 2.14517 2.07071 2.06592 2.14524 2.13422 2.05934 2.08961 2.13418 2.05938 2.08961 2.11963 2.11083 2.05145 2.11963 2.11085 2.05143 2.07494 2.05970 2.14846 2.07487 2.05971 2.14851 2.14340 2.05598 2.08128 2.14342 2.05596 2.08128 2.09686 2.09773 2.08776 2.10174 2.06920 2.11224 2.09684 2.09776 2.08774 2.10175 2.06918 2.11225 2.09835 2.08894 2.09588 2.09496 2.09271 2.09550 2.09835 2.08894 2.09587 2.09494 2.09272 2.09551 2.09270 2.09480 2.09564 2.09270 2.09479 2.09565 -0.09372 3.04268 -0.09362 3.04284 3.03789 -0.09842 -0.05027 3.09661 0.05941 -3.02669 -3.13820 0.05889 0.20775 -2.91917 -2.87798 0.27829 3.03796 -0.09841 -0.04999 3.09683 0.05939 -3.02652 -3.13843 0.05884 0.20789 -2.91848 -2.87762 0.27919 -3.09768 -0.00994 0.03886 3.12659 -3.09775 -0.00983 0.03884 3.12676 -2.51064 0.55400 0.61640 -2.60215 -2.50959 0.55505 0.61690 -2.60164 3.08064 -0.01669 0.01706 -3.08026 -3.10061 0.03810 -0.03314 3.10557 3.08068 -0.01651 0.01711 -3.08009 -3.10071 0.03803 -0.03324 3.10550 0.00906 -3.12660 3.10663 -0.02903 0.02300 -3.12466 -3.11563 0.01989 0.00909 -3.12653 3.10654 -0.02907 0.02307 -3.12461 -3.11559 0.01991 -0.01944 3.13229 3.11619 -0.01526 0.00342 3.13486 -3.13209 -0.00064 -0.01951 3.13229 3.11609 -0.01530 0.00343 3.13481 -3.13206 -0.00068 0.00005 0.00001 0.00004 0.00002 0.00002 0.00003 0.00005 0.00001 0.00009 0.00010 0.00000 0.00008 -0.00002 -0.00001 -0.00004 -0.00002 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00009 0.00005 0.00004 -0.00009 0.00016 -0.00007 0.00007 -0.00009 0.00001 0.00013 -0.00012 0.00000 0.00008 -0.00004 -0.00004 0.00008 -0.00005 -0.00003 0.00000 -0.00016 0.00016 0.00009 -0.00015 0.00006 0.00009 -0.00006 -0.00003 0.00004 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 -0.00006 -0.00008 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00001 0.00003 0.00001 0.00002 0.00002 0.00003 -0.00005 -0.00002 -0.00005 -0.00003 0.00002 0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00006 0.00003 0.00004 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 -0.00001 -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 -0.00012 0.00021 -0.00012 0.00021 0.00013 0.00013 -0.00004 0.00011 -0.00016 -0.00002 0.00011 -0.00016 0.00002 0.00002 0.00000 0.00001 0.00008 0.00007 0.00011 -0.00007 0.00011 -0.00007 -0.00001 -0.00004 0.00005 -0.00003 -0.00001 -0.00004 0.00005 -0.00003 0.00002 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00021 0.00021 -0.00014 0.00023 -0.00010 -0.00014 0.00029 -0.00016 0.00019 -0.00022 0.00003 0.00022 -0.00025 0.00003 0.00008 0.00002 -0.00012 0.00008 0.00002 -0.00011 -0.00012 -0.00008 0.00018 -0.00006 -0.00008 0.00013 -0.00010 0.00014 -0.00004 -0.00013 0.00016 -0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00005 -0.00006 0.00002 -0.00002 0.00000 0.00000 0.00006 -0.00006 -0.00003 0.00005 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00005 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-0.00018 -0.00002 0.00006 -0.00042 0.00035 0.00023 -0.00042 0.00021 0.00008 -0.00011 -0.00002 0.00002 -0.00006 0.00000 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00074 -0.00092 -0.00086 -0.00115 -0.00047 -0.00029 -0.00057 -0.00038 0.00021 0.00036 0.00030 0.00046 0.00037 0.00102 0.00028 0.00094 -0.00057 -0.00028 -0.00085 -0.00056 0.00020 0.00016 0.00050 0.00047 0.00051 -0.00047 0.00022 -0.00076 0.00027 0.00030 0.00009 0.00013 0.00036 0.00021 0.00008 -0.00007 0.00229 0.00160 0.00165 0.00095 0.00059 0.00002 0.00157 0.00100 -0.00056 -0.00034 0.00015 0.00036 0.00048 0.00037 -0.00018 -0.00029 -0.00054 -0.00040 0.00004 0.00018 0.00048 0.00032 -0.00007 -0.00023 -0.00004 0.00014 -0.00025 -0.00007 0.00011 0.00010 0.00022 0.00021 0.00000 0.00015 -0.00014 0.00001 0.00006 0.00005 0.00023 0.00022 -0.00003 -0.00003 -0.00021 -0.00022 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00005 -0.00016 -0.00020 -0.00003 0.00002 -0.00002 0.00003 2.60802 1.94637 2.60802 1.94638 2.44961 2.44960 2.73889 2.68104 2.80201 2.73891 2.68104 2.80200 2.66116 2.66116 2.06402 2.06402 2.82105 2.82104 2.68801 2.68763 2.68801 2.68762 2.66669 2.06813 2.66131 2.06860 2.66669 2.06813 2.66131 2.06861 2.67248 2.06953 2.67617 2.06956 2.67248 2.06953 2.67618 2.06956 2.07042 2.07043 1.86298 1.86297 2.07050 2.06611 2.14527 2.07051 2.06620 2.14517 2.13431 2.05927 2.08960 2.13435 2.05924 2.08958 2.11984 2.11066 2.05142 2.11983 2.11066 2.05142 2.07501 2.05928 2.14880 2.07510 2.05928 2.14872 2.14349 2.05587 2.08126 2.14344 2.05590 2.08128 2.09686 2.09775 2.08772 2.10174 2.06920 2.11224 2.09684 2.09777 2.08773 2.10174 2.06919 2.11225 2.09835 2.08892 2.09590 2.09497 2.09271 2.09549 2.09835 2.08892 2.09589 2.09496 2.09271 2.09550 2.09269 2.09480 2.09565 2.09270 2.09479 2.09565 -0.09446 3.04176 -0.09448 3.04169 3.03742 -0.09871 -0.05083 3.09623 0.05961 -3.02634 -3.13789 0.05934 0.20812 -2.91814 -2.87769 0.27923 3.03739 -0.09869 -0.05084 3.09627 0.05959 -3.02636 -3.13793 0.05931 0.20840 -2.91895 -2.87740 0.27843 -3.09741 -0.00964 0.03895 3.12672 -3.09739 -0.00962 0.03892 3.12669 -2.50835 0.55560 0.61804 -2.60119 -2.50900 0.55507 0.61847 -2.60064 3.08008 -0.01703 0.01721 -3.07990 -3.10013 0.03847 -0.03332 3.10528 3.08014 -0.01691 0.01715 -3.07991 -3.10023 0.03834 -0.03331 3.10527 0.00902 -3.12646 3.10638 -0.02909 0.02311 -3.12457 -3.11541 0.02009 0.00909 -3.12638 3.10640 -0.02906 0.02314 -3.12456 -3.11536 0.02013 -0.01947 3.13226 3.11598 -0.01548 0.00341 3.13486 -3.13208 -0.00063 -0.01951 3.13224 3.11593 -0.01550 0.00341 3.13483 -3.13208 -0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000040 0.007817 0.001792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.464276e-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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 5 5 6 6 6 7 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 7 37 8 38 11 12 7 9 11 8 10 12 10 9 25 26 13 14 15 16 17 18 19 27 20 28 21 29 22 30 23 31 23 32 24 33 24 34 35 36 1.38 1.03 1.38 1.03 1.2962 1.2962 1.4493 1.4187 1.4827 1.4493 1.4187 1.4827 1.4083 1.4082 1.0923 1.0923 1.4928 1.4929 1.4224 1.4222 1.4224 1.4222 1.4111 1.0944 1.4083 1.0947 1.4111 1.0944 1.4083 1.0947 1.4142 1.0951 1.4162 1.0952 1.4142 1.0952 1.4162 1.0952 1.0956 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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 7 8 7 7 9 8 8 10 1 1 5 2 2 6 5 5 8 6 6 7 3 3 5 4 4 6 11 11 15 12 12 17 13 13 19 13 13 20 14 14 21 14 14 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 1 2 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 37 38 9 11 11 10 12 12 5 10 10 6 9 9 8 25 25 7 26 26 5 13 13 6 14 14 15 16 16 17 18 18 19 27 27 20 28 28 21 29 29 22 30 30 23 31 31 23 32 32 24 33 33 24 34 34 20 35 35 22 36 36 106.7302 106.7298 118.6422 118.3734 122.9091 118.6429 118.3683 122.913 122.282 117.9915 119.7258 122.2796 117.9937 119.726 121.446 120.9415 117.5397 121.4456 120.9426 117.5385 118.8853 118.0121 123.0974 118.8814 118.0126 123.1005 122.808 117.799 119.2484 122.8091 117.7979 119.2485 120.1409 120.191 119.6198 120.4207 118.5564 121.0226 120.1401 120.1927 119.6187 120.4213 118.5554 121.0231 120.2264 119.6875 120.0853 120.0322 119.9036 120.0633 120.2269 119.6875 120.0847 120.0315 119.904 120.0636 119.9029 120.0231 120.0715 119.9031 120.0226 120.0717 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 37 37 38 38 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 1 1 5 5 2 2 6 6 3 3 5 5 4 4 6 6 11 11 16 16 11 11 15 15 12 12 18 18 12 12 17 17 13 13 27 27 13 13 28 28 14 14 29 29 14 14 30 30 15 15 31 31 16 16 32 32 17 17 33 33 18 18 34 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 7 7 8 8 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 5 10 6 9 1 10 1 10 8 25 8 25 3 13 3 13 2 9 2 9 7 26 7 26 4 14 4 14 6 26 6 26 5 25 5 25 15 16 15 16 17 18 17 18 19 27 19 27 20 28 20 28 21 29 21 29 22 30 22 30 23 31 23 31 23 32 23 32 24 33 24 33 24 34 24 34 20 35 20 35 19 35 19 35 22 36 22 36 21 36 21 -5.37 174.3325 -5.3639 174.3418 174.0582 -5.6393 -2.88 177.4226 3.4037 -173.4168 -179.8054 3.3741 11.9031 -167.2559 -164.896 15.945 174.0622 -5.6386 -2.8641 177.4351 3.4029 -173.4069 -179.8189 3.3713 11.9112 -167.2168 -164.8754 15.9966 -177.484 -0.5697 2.2263 179.1406 -177.488 -0.5634 2.2255 179.1501 -143.8491 31.742 35.3168 -149.0921 -143.7891 31.8019 35.346 -149.063 176.5074 -0.956 0.9775 -176.4859 -177.6517 2.1829 -1.8986 177.9361 176.5102 -0.9462 0.9805 -176.4759 -177.6576 2.1787 -1.9045 177.9318 0.5191 -179.1409 177.997 -1.663 1.3181 -179.03 -178.5124 1.1395 0.5209 -179.1369 177.9919 -1.6658 1.322 -179.027 -178.5102 1.1408 -1.1141 179.4669 178.5446 -0.8745 0.1958 179.6145 -179.4556 -0.0368 -1.1178 179.467 178.5386 -0.8766 0.1966 179.6115 -179.4538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 304.2115999999998 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 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0.22535 0.51700 0.21620 0.51546 0.22546 0.51790 0.24300 0.51799 0.24445 0.51790 0.24302 0.51799 0.24447 0.51789 0.24421 0.51790 0.24423 0.43951 0.16288 0.43947 0.16293 -0.0060 -0.7193 -0.0025 0.7193 -107.7862 -129.6767 -148.4324 -0.0433 18.7559 0.0745 20.8456 -1.0449 -19.8007 -0.0433 18.7559 0.0745 0.0515 105.0666 -0.1690 0.6246 63.1800 0.2182 0.0513 27.6391 0.0255 -35.6725 -10500.0273 -600.8627 -1800.7133 -1.0356 306.4307 0.7271 1.4836 -446.9180 2.2008 -1992.8816 -2276.4866 -368.3094 1.3689 -114.5903 0.7653 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 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,9,10,13,14,5,6,7,8,11,12,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:38OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5s8;s6s7;s3s5;s4s6;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.603261 0.000000 2.530763 6.052708 0.000000 6.052594 2.530461 7.392891 0.000000 2.478208 3.703425 2.394890 5.080491 0.000000 3.703404 2.478169 5.080640 2.394835 2.867844 0.000000 1.380034 4.227411 2.812221 4.851575 1.449326 2.465884 0.000000 4.227404 1.380037 4.851672 2.812034 2.465885 1.449311 2.849949 0.000000 3.744046 2.389989 3.689127 4.218786 1.418737 2.471378 2.466699 1.408244 0.000000 2.389964 3.744028 4.218988 3.689083 2.471394 1.418737 1.408250 2.466695 2.830354 0.000000 2.894949 4.938342 1.296226 6.541164 1.482725 4.349512 2.518223 3.839213 2.548939 3.810563 0.000000 4.938357 2.894763 6.541334 1.296222 4.349508 1.482720 3.839242 2.518140 3.810503 2.548982 5.831391 0.000000 4.373284 5.297258 2.392999 7.298423 2.616196 5.337137 3.901466 4.489612 3.087922 5.074065 1.492850 6.778464 0.000000 5.297578 4.372987 7.298826 2.393009 5.337263 2.616238 4.489864 3.901370 5.074041 3.088187 6.778616 1.492858 7.867033 0.000000 5.226146 4.959798 3.633000 7.129466 3.161242 5.429254 4.512962 4.403579 3.134714 5.453530 2.559884 6.756165 1.422429 7.911032 0.000000 5.233325 6.504741 2.844020 8.556996 3.821440 6.603596 5.000450 5.753602 4.347540 6.258602 2.496353 8.056057 1.422245 9.145809 2.454177 0.000000 4.961145 5.225565 7.130488 3.632793 5.429794 3.161472 4.404559 4.512843 5.453627 3.135716 6.756759 2.559913 7.911413 1.422439 7.976295 9.203693 0.000000 6.504506 5.233253 8.557059 2.844289 6.603474 3.821346 5.753441 5.000377 6.258503 4.347377 8.055958 2.496342 9.145603 1.422242 9.203156 10.390809 2.454185 0.000000 6.596700 5.927458 4.785743 8.244316 4.551978 6.729641 5.920615 5.596886 4.392674 6.845437 3.842282 7.995829 2.455693 9.199315 1.411144 2.826062 9.295580 10.468358 0.000000 6.602766 7.258480 4.221782 9.495845 5.029044 7.701236 6.297457 6.702165 5.318591 7.498082 3.800155 9.112678 2.456520 10.273916 2.830747 1.408308 10.363970 11.518557 2.450003 0.000000 5.928840 6.596126 8.245409 4.785580 6.730175 4.552160 5.597829 5.920496 6.845530 4.393539 7.996456 3.842299 9.199756 2.455691 9.295697 10.468929 1.411143 2.826055 10.618048 11.655751 0.000000 7.258447 6.602610 9.496059 4.221980 7.701204 5.028991 6.702150 6.297377 7.498011 5.318564 9.112684 3.800157 10.273824 2.456525 10.363595 11.518632 2.830766 1.408309 11.655331 12.686579 2.450009 0.000000 7.191287 7.007775 5.026593 9.358108 5.327194 7.757938 6.687733 6.637159 5.338880 7.753235 4.328157 9.088281 2.837371 10.300340 2.449636 2.446470 10.407833 11.556079 1.414235 1.416171 11.726138 12.751575 0.000000 7.008422 7.190903 9.358767 5.026605 7.758181 5.327248 6.637600 6.687626 7.753240 5.339266 9.088597 4.328164 10.300527 2.837368 10.407742 11.556405 2.449642 2.446464 11.725969 12.751792 1.414236 1.416173 12.831988 0.000000 4.651425 2.573224 4.060273 4.840295 2.190751 3.447700 3.466845 2.144432 1.092265 3.920953 2.803607 4.661523 2.792444 6.011767 2.594345 3.948921 6.460440 7.140144 3.648414 4.699265 7.863091 8.426741 4.577106 8.745872 0.000000 2.573162 4.651392 4.840512 4.060283 3.447703 2.190758 2.144420 3.466833 3.920941 1.092260 4.661591 2.803698 6.011839 2.792921 6.460524 7.140205 2.596109 3.948736 7.863174 8.426805 3.649941 4.699295 8.745953 4.577813 5.010677 0.000000 5.033621 4.281818 3.961997 6.344818 2.910347 4.737535 4.158029 3.747302 2.674460 4.892550 2.798801 5.978805 2.187868 7.106235 1.094418 3.448865 7.148612 8.412123 2.171560 3.924548 8.466373 9.554722 3.437877 9.581664 2.297013 5.903054 0.000000 5.018626 7.023632 2.549420 8.910708 4.049088 6.860621 5.020246 6.162816 4.791429 6.344922 2.666380 8.328398 2.170145 9.341667 3.438333 1.094667 9.379097 10.551973 3.920351 2.184185 10.593294 11.635006 3.445545 11.655915 4.554769 7.127063 4.343922 0.000000 4.284154 5.032868 6.346400 3.961644 4.738508 2.910799 3.749039 4.157938 4.892802 2.676245 5.979826 2.798863 7.106952 2.187892 7.148877 8.412978 1.094415 3.448876 8.466463 9.555355 2.171545 3.924560 9.581967 3.437870 5.903006 2.299927 6.317163 8.622297 0.000000 7.022903 5.018781 8.910413 2.549909 6.860259 4.048881 6.162291 5.020184 6.344739 4.790929 8.328037 2.666339 9.341220 2.170134 9.378314 10.551756 3.438335 1.094669 10.592500 11.634738 3.920345 2.184192 11.655394 3.445546 7.126999 4.554097 8.621163 10.727148 4.343928 0.000000 7.350048 6.064856 5.735933 8.388511 5.234984 7.092305 6.576004 5.917727 4.879291 7.359277 4.728230 8.242888 3.446122 9.453404 2.172895 3.921045 9.558371 10.705673 1.095150 3.443215 10.873544 11.893230 2.179955 11.972464 4.099219 8.386754 2.494597 5.015168 8.734758 10.815793 0.000000 7.361966 8.237150 4.890202 10.473372 5.959060 8.668976 7.170963 7.687329 6.303140 8.412327 4.668374 10.090039 3.447674 11.246261 3.925916 2.172685 11.342635 12.471588 3.442870 1.095168 12.620966 13.636959 2.181478 13.708144 5.685253 9.307949 5.019666 2.518556 10.543174 12.570264 4.349069 0.000000 6.066899 7.349349 8.390032 5.735684 7.093091 5.235251 5.919077 6.575890 7.359451 4.880475 8.243811 4.728257 9.454111 3.446125 9.558749 10.706487 2.172896 3.921038 10.873773 11.893862 1.095151 3.443217 11.972838 2.179951 8.386681 4.101239 8.734970 10.816837 2.494580 5.015162 11.129316 12.850962 0.000000 8.236792 7.361931 10.473368 4.890501 8.668804 5.958950 7.687091 7.170893 8.412213 6.302914 10.089889 4.668371 11.246036 3.447679 11.342156 12.471528 3.925934 2.172691 12.620458 13.636845 3.442877 1.095168 13.707832 2.181483 9.307889 5.684973 10.542444 12.570380 5.019677 2.518572 12.850256 14.575354 4.349071 0.000000 8.283322 7.842910 6.093379 10.251491 6.402869 8.758740 7.773299 7.587092 6.334040 8.813740 5.423626 10.051399 3.932991 11.289531 3.441472 3.438964 11.414081 12.533528 2.179683 2.181946 12.736522 13.744587 1.095627 13.840727 5.506100 9.817022 4.340560 4.353201 10.586298 12.604707 2.511459 2.513799 12.980781 14.693540 0.000000 7.843630 8.282921 10.252216 6.093391 8.759009 6.402925 7.587570 7.773190 8.813752 6.334441 10.051755 5.423633 11.289767 3.932989 11.414065 12.533886 3.441473 3.438962 12.736426 13.744840 2.179678 2.181950 13.840779 1.095628 9.816939 5.506823 10.586100 12.605248 4.340543 4.353210 12.980497 14.693877 2.511443 2.513811 14.853235 0.000000 1.029993 5.992959 1.604109 6.783219 2.464371 4.407411 1.945183 4.648446 3.864173 3.228669 2.314632 5.750190 3.741674 6.243577 4.772050 4.418322 5.944640 7.464534 6.071463 5.799583 6.937250 8.265638 6.508080 8.033671 4.596157 3.568311 4.782059 4.108760 5.217359 7.929619 6.915981 6.491513 7.044687 9.240135 7.590919 8.870140 0.000000 5.992923 1.029987 6.783356 1.603748 4.407414 2.464303 4.648427 1.945176 3.228679 3.864124 5.750175 2.314365 6.243268 3.741264 5.943371 7.464763 4.771272 4.418243 6.935915 8.265667 6.070698 5.799384 8.033031 6.507571 3.568371 4.596090 5.215196 7.930346 4.781065 4.109037 7.042702 9.240491 6.915060 6.491488 8.869419 7.590392 6.520311 0.000000 0.6251543 0.1025374 0.0925234 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= 251 251 251 251 251 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12055 LenP2D= 38067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.99D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 250 250 250 250 250 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1069.70108186814 -1069.82299375689 -0.121911888749 -1069.95511924294 -0.132125486050 -1069.16186432478 0.793254918162 -1069.98026034298 -0.818396018204 -1070.05720276505 -0.076942422066 -1070.05906361363 -0.001860848586 -1070.05921861801 -0.000155004374 -1070.05922535834 -0.000006740329 -1070.05923060758 -0.000005249245 -1070.05909089804 0.000139709547 -1070.05909772578 -0.000006827746 -1070.05909732143 0.000000404356 -1070.05909776998 -0.000000448558 -1070.05909777877 -0.000000008785 -1070.05909777950 -0.000000000737 -1070.05909777978 -0.000000000275 -1070.05909777980 -0.000000000018 -1070.05909777979 0.000000000007 -1070.05909778 19 1.066046021561e+03 -6.174251606339e+03 2.199143122166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35171772e-03 -2.82991111e-01 -9.78362981e-04 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 8 8 8 8 6 6 6 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 1 -0.016320818 0.001513987 0.034328995 0.016379959 0.001725851 -0.034330589 -0.015055493 0.012608947 0.081117979 0.015071619 0.013033323 -0.081060753 -0.012843533 -0.002604445 0.001506222 0.012864142 -0.002616820 -0.001495277 0.015609074 0.000506009 0.003716695 -0.015655133 0.000550813 -0.003732475 0.004767553 -0.000288353 -0.009524253 -0.004735498 -0.000348784 0.009497093 0.018616661 -0.009555744 -0.067996954 -0.018684054 -0.009884036 0.067982966 0.006927842 0.002783671 0.005019922 -0.006937806 0.002776657 -0.005038478 0.006576091 -0.005746646 -0.002790244 -0.002992310 0.006662154 0.006098432 -0.006510804 -0.005750242 0.002735995 0.002990193 0.006686699 -0.006007840 -0.000789700 -0.009149258 -0.005593115 -0.007242203 0.007649723 0.001252550 0.000788061 -0.009198687 0.005506811 0.007212097 0.007673926 -0.001166436 -0.008730815 -0.002435800 -0.007385451 0.008739235 -0.002463858 0.007368817 0.001714335 0.000127923 0.000182664 -0.001715741 0.000138437 -0.000173695 0.002423101 -0.001792643 -0.000022542 0.000852212 0.001795082 0.001844392 -0.002434711 -0.001809468 -0.000000692 -0.000853552 0.001824586 -0.001841799 -0.000201161 -0.003363789 -0.002086976 -0.002943600 0.002687326 -0.000206173 0.000207548 -0.003379706 0.002059764 0.002938131 0.002693333 0.000235186 -0.002962165 -0.000558600 -0.002350462 0.002961896 -0.000568763 0.002350700 0.011641838 -0.000929746 -0.013035671 -0.011672488 -0.000993060 0.013034692 0.081117979 0.016231983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1070.08222665341 -1070.08231303958 -0.000086386176 -1070.08231057848 0.000002461104 -1070.08231648694 -0.000005908458 -1070.08231593068 0.000000556252 -1070.08266652075 -0.000350590066 -1070.08266763505 -0.000001114299 -1070.08266107208 0.000006562972 -1070.08267140322 -0.000010331139 -1070.08267171452 -0.000000311301 -1070.08267171836 -0.000000003846 -1070.08267171951 -0.000000001150 -1070.08267171961 -0.000000000095 -1070.08267171958 0.000000000028 -1070.08267172 14 1.064883109579e+03 -6.123777720656e+03 2.174502964817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.781164 -18.781148 -18.779917 -18.779906 -10.012503 -10.012491 -9.985015 -9.985000 -9.945987 -9.945968 -9.938371 -9.938362 -9.930755 -9.930749 -9.929650 -9.929647 -9.926787 -9.926776 -9.926631 -9.926630 -9.926406 -9.926401 -9.925700 -9.925699 -0.984658 -0.983515 -0.953961 -0.953831 -0.802813 -0.798892 -0.793719 -0.736791 -0.711545 -0.701081 -0.695822 -0.694620 -0.685048 -0.637665 -0.595015 -0.588102 -0.570263 -0.565617 -0.554562 -0.536594 -0.526039 -0.512112 -0.491710 -0.477265 -0.455682 -0.449732 -0.438322 -0.427794 -0.423632 -0.412977 -0.411242 -0.408953 -0.403846 -0.398692 -0.393321 -0.391739 -0.390042 -0.386109 -0.373211 -0.368870 -0.357250 -0.344416 -0.334428 -0.333070 -0.330989 -0.327786 -0.320506 -0.317919 -0.312294 -0.310326 -0.270587 -0.257357 -0.249871 -0.249387 -0.247527 -0.246614 -0.233320 -0.226232 -0.192084 -0.137562 -0.102552 -0.066739 -0.056855 -0.056512 -0.036319 -0.032857 0.011330 0.070155 0.081545 0.082237 0.083111 0.089566 0.092585 0.104722 0.115685 0.115758 0.123253 0.127138 0.131859 0.138452 0.139708 0.144585 0.149358 0.149549 0.163321 0.167920 0.177815 0.187380 0.188602 0.196096 0.200428 0.205110 0.206263 0.218066 0.225180 0.233511 0.243413 0.245201 0.250334 0.254679 0.261453 0.263353 0.270470 0.273434 0.278089 0.280205 0.290937 0.301896 0.308758 0.318735 0.318925 0.322142 0.325910 0.332523 0.339225 0.342673 0.347306 0.352487 0.354273 0.355923 0.359901 0.364988 0.370729 0.371505 0.376934 0.379339 0.380006 0.386511 0.386545 0.392596 0.395609 0.406868 0.414518 0.417341 0.420142 0.421288 0.432098 0.437984 0.438068 0.449469 0.450580 0.473044 0.474312 0.476836 0.485975 0.491470 0.495990 0.501341 0.505483 0.528356 0.535636 0.546632 0.566390 0.571065 0.574719 0.587585 0.591425 0.600375 0.611650 0.617282 0.629602 0.634588 0.645493 0.653443 0.656577 0.667470 0.682743 0.689450 0.713842 0.717866 0.734154 0.740116 0.752352 0.799878 0.802657 0.808104 0.825918 0.859972 0.862096 0.884899 0.900694 0.904228 0.907676 0.919091 0.927776 0.940278 0.945560 0.964075 0.967808 1.003959 1.004840 1.025285 1.025313 1.029697 1.037342 1.038066 1.057706 1.065284 1.092212 1.094896 1.113400 1.124117 1.129975 1.137772 1.153333 1.163659 1.190247 1.206576 1.250958 1.257107 1.317811 1.329246 1.364547 1.416227 1.475927 1.476664 1.643012 1.644185 1.738279 1.788295 22.230047 22.369335 22.416332 22.483701 22.508219 22.532721 22.533460 22.537218 22.576157 22.578958 22.627401 22.640524 22.656413 22.659698 22.680662 22.686205 22.722165 22.756747 22.757521 22.776058 41.519268 41.522534 41.537243 41.556925 29.115864 29.115913 29.117120 29.117122 15.954861 15.955337 15.954461 15.956041 15.952011 15.954104 15.952975 15.953617 15.954243 15.954333 15.955891 15.956052 15.952014 15.952815 15.955488 15.955668 15.954305 15.954526 15.955705 15.955778 2.434004 2.453214 2.687532 2.689571 1.576034 1.516359 1.562821 1.673637 1.662075 1.644430 1.616451 1.638279 1.872815 1.702389 1.671477 1.502963 1.489695 1.468692 1.727463 1.526118 1.648936 1.625742 1.152140 1.282963 1.454696 1.667883 1.511180 1.413985 1.444865 1.540830 1.277290 1.847214 1.388853 1.303793 1.209472 1.732324 1.235355 1.971598 1.460419 1.650470 1.302566 1.312630 1.382278 1.513403 1.493316 1.511340 1.459475 1.448836 2.179588 2.123263 1.951721 1.539246 1.339152 1.322108 1.199186 1.181462 2.344233 2.419195 1.926284 1.866189 1.793292 1.420557 1.398229 1.411787 1.757627 1.710592 1.913782 1.764746 1.206405 1.711789 1.603402 1.836778 1.657204 1.856154 1.167236 1.187170 1.390196 1.244985 1.387889 1.497353 1.331785 1.357617 1.480656 1.557046 2.008153 2.091658 1.612533 1.456552 1.294626 1.155649 1.618707 1.312900 1.131623 1.655682 1.865488 1.500845 1.377759 1.850250 1.488853 1.722483 1.531355 1.614654 1.555470 1.735284 1.431917 1.696359 1.372502 1.312581 2.048489 1.627690 1.824196 1.757327 1.420491 1.385918 1.709957 1.934804 1.784196 1.759312 1.555565 1.823580 2.045432 1.663264 1.638332 1.693377 1.480475 1.914055 1.858177 2.001406 1.952870 1.897872 1.889849 1.889520 1.961225 2.299711 2.033003 2.225807 1.805982 2.174810 2.043089 1.745966 1.945768 2.270898 1.565367 1.837985 2.233743 2.097369 1.915649 2.537595 1.961995 2.045147 2.516201 1.948499 2.453124 2.198543 2.053429 2.172636 2.114163 2.860381 3.366498 2.938145 2.076428 2.261612 2.028094 2.403057 2.087611 2.376834 2.793241 2.428876 2.832886 2.494150 2.549323 2.510261 2.495168 2.286578 2.560979 2.536002 2.387343 2.446061 2.448286 2.699152 2.949685 2.861151 2.673390 2.682401 2.764680 2.846015 2.816098 2.781535 2.680429 3.019288 2.971730 3.026824 3.045358 2.867990 3.092174 2.910461 2.745081 2.841614 2.718529 2.797353 2.836487 2.887327 2.817986 2.893187 2.965907 2.578823 2.771758 2.987817 2.729480 2.725887 2.709117 2.731875 2.906943 2.904302 2.919249 2.903269 5.240929 5.186098 5.077021 5.152572 57.413621 57.407305 57.406878 57.415509 57.411558 57.407625 57.405963 57.407815 57.407216 57.404475 57.402116 57.396225 57.395708 57.395965 57.395520 57.383927 57.401173 57.380956 57.380674 57.382760 105.843142 105.844303 105.847593 105.843295 1.064883109579D+03 PT6313.500S 2018-02-22T13:22:35.000+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 32 33 34 35 36 37 38 O O O O C C C 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 H -0.411884 -0.411876 -0.245232 -0.245011 0.218878 0.218655 0.082294 0.082513 -0.487735 -0.487319 0.053598 0.053300 0.327105 0.327146 -0.388231 -0.388883 -0.388235 -0.388922 -0.230184 -0.227378 -0.230123 -0.227318 -0.231338 -0.231368 0.290671 0.290564 0.266964 0.259220 0.266801 0.259085 0.239096 0.237557 0.239080 0.237540 0.237893 0.237873 0.397608 0.397597 0.00000 -10.01249 -9.98502 -9.98500 -9.94599 -9.94597 -9.93837 -9.93836 -9.93075 -9.93075 -9.92965 -9.92965 -9.92679 -9.92678 -9.92663 -9.92663 -9.92641 -9.92640 -9.92570 -9.92570 -0.98466 -0.98352 -0.95396 -0.95383 -0.80281 -0.79889 -0.79372 -0.73679 -0.71154 -0.70108 -0.69582 -0.69462 -0.68505 -0.63766 -0.59501 -0.58810 -0.57026 -0.56562 -0.55456 -0.53659 -0.52604 -0.51211 -0.49171 -0.47726 -0.45568 -0.44973 -0.43832 -0.42779 -0.42363 -0.41298 -0.41124 -0.40895 -0.40385 -0.39869 -0.39332 -0.39174 -0.39004 -0.38611 -0.37321 -0.36887 -0.35725 -0.34442 -0.33443 -0.33307 -0.33099 -0.32779 -0.32051 -0.31792 -0.31229 -0.31033 -0.27059 -0.25736 -0.24987 -0.24939 -0.24753 -0.24661 -0.23332 -0.22623 -0.19208 -0.13756 -0.10255 -0.06674 -0.05685 -0.05651 -0.03632 -0.03286 0.01133 0.07016 0.08154 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AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,9,10,13,14,5,6,7,8,11,12,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:38OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5s8;s6s7;s3s5;s4s6;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000258017 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,9,10,13,14,5,6,7,8,11,12,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:38OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5s8;s6s7;s3s5;s4s6;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10057.inp" -scrdir="/scratch/" chk=000258017-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 000258017 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 16 16 16 16 12 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 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 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 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| 0.000168 0.000043 0.013582 0.004475 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.574064e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1814.3089667300 268 632 268 83 83 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 38 38 38 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 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,9,10,13,14,5,6,7,8,11,12,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:38OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5s8;s6s7;s3s5;s4s6;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.603262 0.000000 2.530763 6.052708 0.000000 6.052594 2.530461 7.392891 0.000000 2.478208 3.703426 2.394890 5.080492 0.000000 3.703403 2.478169 5.080640 2.394836 2.867843 0.000000 1.380034 4.227411 2.812221 4.851575 1.449325 2.465884 0.000000 4.227404 1.380037 4.851672 2.812034 2.465885 1.449312 2.849949 0.000000 3.744046 2.389989 3.689127 4.218786 1.418737 2.471378 2.466699 1.408244 0.000000 2.389964 3.744028 4.218988 3.689082 2.471393 1.418736 1.408250 2.466695 2.830354 0.000000 2.894949 4.938342 1.296226 6.541165 1.482725 4.349512 2.518223 3.839214 2.548939 3.810563 0.000000 4.938356 2.894763 6.541334 1.296222 4.349508 1.482721 3.839242 2.518140 3.810503 2.548982 5.831392 0.000000 4.373284 5.297259 2.392999 7.298423 2.616196 5.337136 3.901465 4.489612 3.087922 5.074064 1.492850 6.778463 0.000000 5.297578 4.372987 7.298826 2.393008 5.337262 2.616237 4.489864 3.901370 5.074041 3.088187 6.778616 1.492857 7.867032 0.000000 5.226146 4.959799 3.633001 7.129466 3.161242 5.429254 4.512962 4.403580 3.134714 5.453530 2.559885 6.756166 1.422428 7.911032 0.000000 5.233326 6.504742 2.844021 8.556996 3.821440 6.603596 5.000450 5.753602 4.347540 6.258602 2.496354 8.056058 1.422246 9.145809 2.454178 0.000000 4.961145 5.225565 7.130488 3.632793 5.429794 3.161472 4.404559 4.512843 5.453627 3.135716 6.756759 2.559912 7.911413 1.422439 7.976294 9.203693 0.000000 6.504506 5.233252 8.557059 2.844288 6.603474 3.821347 5.753442 5.000377 6.258504 4.347377 8.055959 2.496343 9.145603 1.422243 9.203157 10.390809 2.454186 0.000000 6.596701 5.927458 4.785743 8.244317 4.551978 6.729641 5.920614 5.596886 4.392674 6.845437 3.842282 7.995829 2.455693 9.199315 1.411144 2.826061 9.295580 10.468358 0.000000 6.602767 7.258480 4.221782 9.495845 5.029044 7.701236 6.297457 6.702165 5.318591 7.498081 3.800155 9.112678 2.456521 10.273916 2.830747 1.408308 10.363970 11.518557 2.450003 0.000000 5.928839 6.596125 8.245409 4.785580 6.730175 4.552159 5.597829 5.920496 6.845530 4.393539 7.996456 3.842298 9.199755 2.455691 9.295696 10.468930 1.411143 2.826055 10.618047 11.655751 0.000000 7.258447 6.602610 9.496059 4.221980 7.701204 5.028991 6.702150 6.297377 7.498011 5.318565 9.112684 3.800157 10.273824 2.456526 10.363595 11.518633 2.830766 1.408309 11.655332 12.686579 2.450009 0.000000 7.191287 7.007775 5.026593 9.358108 5.327194 7.757937 6.687732 6.637158 5.338880 7.753234 4.328157 9.088281 2.837370 10.300339 2.449636 2.446470 10.407833 11.556079 1.414235 1.416170 11.726137 12.751575 0.000000 7.008422 7.190903 9.358768 5.026605 7.758182 5.327249 6.637601 6.687627 7.753241 5.339266 9.088597 4.328164 10.300527 2.837369 10.407742 11.556405 2.449643 2.446465 11.725970 12.751793 1.414236 1.416174 12.831988 0.000000 4.651425 2.573224 4.060273 4.840295 2.190751 3.447700 3.466844 2.144431 1.092265 3.920952 2.803607 4.661523 2.792444 6.011767 2.594345 3.948921 6.460439 7.140144 3.648414 4.699265 7.863090 8.426741 4.577105 8.745873 0.000000 2.573162 4.651392 4.840511 4.060282 3.447703 2.190758 2.144420 3.466833 3.920941 1.092260 4.661592 2.803697 6.011839 2.792921 6.460524 7.140206 2.596109 3.948736 7.863174 8.426805 3.649941 4.699295 8.745953 4.577813 5.010676 0.000000 5.033621 4.281819 3.961997 6.344819 2.910347 4.737536 4.158029 3.747303 2.674461 4.892550 2.798801 5.978805 2.187867 7.106235 1.094417 3.448865 7.148612 8.412124 2.171560 3.924548 8.466373 9.554722 3.437876 9.581665 2.297013 5.903054 0.000000 5.018625 7.023633 2.549419 8.910708 4.049087 6.860620 5.020245 6.162815 4.791428 6.344921 2.666379 8.328397 2.170146 9.341666 3.438333 1.094667 9.379096 10.551973 3.920351 2.184186 10.593293 11.635006 3.445545 11.655915 4.554769 7.127063 4.343922 0.000000 4.284154 5.032868 6.346400 3.961644 4.738507 2.910798 3.749039 4.157939 4.892802 2.676245 5.979826 2.798863 7.106951 2.187892 7.148877 8.412979 1.094414 3.448876 8.466464 9.555355 2.171545 3.924560 9.581966 3.437870 5.903006 2.299927 6.317163 8.622296 0.000000 7.022903 5.018781 8.910414 2.549909 6.860260 4.048881 6.162291 5.020185 6.344740 4.790930 8.328038 2.666339 9.341220 2.170133 9.378314 10.551756 3.438335 1.094668 10.592501 11.634738 3.920344 2.184192 11.655394 3.445546 7.127000 4.554097 8.621164 10.727148 4.343928 0.000000 7.350048 6.064856 5.735933 8.388511 5.234984 7.092305 6.576004 5.917727 4.879291 7.359277 4.728230 8.242888 3.446122 9.453404 2.172895 3.921045 9.558370 10.705673 1.095150 3.443216 10.873544 11.893230 2.179955 11.972464 4.099218 8.386753 2.494597 5.015169 8.734758 10.815793 0.000000 7.361966 8.237150 4.890203 10.473373 5.959061 8.668977 7.170963 7.687329 6.303140 8.412327 4.668374 10.090040 3.447675 11.246261 3.925916 2.172685 11.342635 12.471589 3.442870 1.095169 12.620966 13.636960 2.181478 13.708144 5.685253 9.307950 5.019666 2.518557 10.543174 12.570265 4.349070 0.000000 6.066899 7.349349 8.390032 5.735683 7.093091 5.235251 5.919078 6.575890 7.359452 4.880476 8.243812 4.728256 9.454111 3.446126 9.558749 10.706488 2.172896 3.921039 10.873773 11.893862 1.095152 3.443217 11.972837 2.179951 8.386681 4.101239 8.734970 10.816837 2.494580 5.015161 11.129316 12.850963 0.000000 8.236792 7.361931 10.473368 4.890501 8.668804 5.958950 7.687091 7.170893 8.412213 6.302914 10.089890 4.668371 11.246036 3.447680 11.342157 12.471528 3.925934 2.172691 12.620458 13.636845 3.442877 1.095168 13.707832 2.181483 9.307889 5.684973 10.542445 12.570379 5.019677 2.518572 12.850256 14.575355 4.349070 0.000000 8.283322 7.842910 6.093378 10.251491 6.402868 8.758740 7.773298 7.587092 6.334040 8.813740 5.423626 10.051399 3.932991 11.289531 3.441472 3.438963 11.414081 12.533528 2.179682 2.181945 12.736522 13.744587 1.095627 13.840728 5.506100 9.817022 4.340559 4.353201 10.586298 12.604707 2.511460 2.513799 12.980781 14.693540 0.000000 7.843629 8.282920 10.252215 6.093391 8.759009 6.402924 7.587570 7.773190 8.813752 6.334442 10.051755 5.423633 11.289766 3.932989 11.414064 12.533886 3.441473 3.438962 12.736426 13.744840 2.179678 2.181950 13.840778 1.095627 9.816939 5.506823 10.586100 12.605247 4.340543 4.353209 12.980497 14.693877 2.511442 2.513811 14.853235 0.000000 1.029993 5.992959 1.604109 6.783218 2.464371 4.407410 1.945183 4.648445 3.864173 3.228668 2.314632 5.750189 3.741674 6.243576 4.772050 4.418323 5.944639 7.464534 6.071463 5.799584 6.937249 8.265638 6.508079 8.033670 4.596156 3.568310 4.782058 4.108759 5.217358 7.929619 6.915981 6.491513 7.044687 9.240135 7.590918 8.870139 0.000000 5.992923 1.029987 6.783357 1.603749 4.407415 2.464304 4.648427 1.945176 3.228679 3.864124 5.750175 2.314366 6.243268 3.741264 5.943372 7.464763 4.771272 4.418242 6.935916 8.265668 6.070698 5.799384 8.033030 6.507571 3.568371 4.596090 5.215197 7.930346 4.781065 4.109037 7.042702 9.240491 6.915060 6.491488 8.869419 7.590392 6.520311 0.000000 C20H14O4 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 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,9,10,13,14,5,6,7,8,11,12,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:38OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5s8;s6s7;s3s5;s4s6;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6251543 0.1025374 0.0925234 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= 14878 NPrTT= 77574 LenC2= 12055 LenP2D= 38067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.99D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 250 250 250 250 250 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1069.73958712203 -1069.84626811235 -0.106680990315 -1069.94558099070 -0.099312878355 -1069.24540348798 0.700177502728 -1070.02387215409 -0.778468666117 -1070.07926812160 -0.055395967511 -1070.08226932891 -0.003001207305 -1070.08238507459 -0.000115745679 -1070.08239918777 -0.000014113180 -1070.08240186834 -0.000002680567 -1070.08260446571 -0.000202597373 -1070.08261059031 -0.000006124597 -1070.08260996292 0.000000627383 -1070.08261065775 -0.000000694824 -1070.08261067540 -0.000000017654 -1070.08261067693 -0.000000001530 -1070.08261067704 -0.000000000113 -1070.08261067704 0.000000000002 -1070.08261067708 -0.000000000038 -1070.08261068 19 1.064883508642e+03 -6.123778668558e+03 2.174503582509e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237754 IEndB= 237754 NGot= 402653184 MDV= 402504163 LenX= 402504163 LenY= 402431898 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 1.65D+03 2.98D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 2.84D+02 3.43D+00. 114 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.39D+00 9.55D-02. 114 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.13D-03 2.75D-03. 97 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.74D-07 3.78D-05. 17 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.65D-11 2.96D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 3.91D-15 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 573 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 445.066 20.680 219.027 -0.012 0.001 129.793 787.165 53.831 578.272 -0.050 0.003 243.211 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4889.400S 2018-02-22T13:43:09.000+01:00 -18.78116 -18.78114 -18.77991 -18.77990 -10.01250 -10.01249 -9.98501 -9.98499 -9.94598 -9.94596 -9.93837 -9.93836 -9.93075 -9.93074 -9.92965 -9.92964 -9.92678 -9.92677 -9.92662 -9.92662 -9.92640 -9.92639 -9.92570 -9.92569 -0.98466 -0.98351 -0.95396 -0.95383 -0.80281 -0.79889 -0.79371 -0.73679 -0.71154 -0.70108 -0.69582 -0.69462 -0.68505 -0.63766 -0.59501 -0.58810 -0.57026 -0.56561 -0.55456 -0.53659 -0.52604 -0.51211 -0.49170 -0.47726 -0.45568 -0.44973 -0.43832 -0.42779 -0.42363 -0.41297 -0.41124 -0.40895 -0.40384 -0.39869 -0.39332 -0.39174 -0.39004 -0.38611 -0.37321 -0.36887 -0.35724 -0.34441 -0.33442 -0.33307 -0.33098 -0.32778 -0.32050 -0.31792 -0.31229 -0.31032 -0.27058 -0.25736 -0.24987 -0.24938 -0.24752 -0.24661 -0.23332 -0.22623 -0.19209 -0.13756 -0.10255 -0.06673 -0.05685 -0.05651 -0.03631 -0.03285 0.01134 0.07015 0.08155 0.08224 0.08313 0.08958 0.09261 0.10473 0.11569 0.11576 0.12326 0.12714 0.13188 0.13846 0.13971 0.14459 0.14937 0.14955 0.16332 0.16792 0.17783 0.18738 0.18865 0.19612 0.20043 0.20512 0.20628 0.21807 0.22518 0.23354 0.24342 0.24522 0.25034 0.25469 0.26149 0.26336 0.27048 0.27350 0.27810 0.28021 0.29096 0.30195 0.30877 0.31875 0.31896 0.32215 0.32593 0.33251 0.33923 0.34268 0.34732 0.35250 0.35430 0.35593 0.35990 0.36501 0.37073 0.37153 0.37694 0.37935 0.38004 0.38655 0.38657 0.39260 0.39565 0.40687 0.41452 0.41735 0.42018 0.42127 0.43211 0.43799 0.43807 0.44951 0.45057 0.47305 0.47430 0.47685 0.48597 0.49147 0.49602 0.50137 0.50547 0.52838 0.53562 0.54664 0.56641 0.57107 0.57473 0.58760 0.59142 0.60038 0.61165 0.61729 0.62961 0.63459 0.64551 0.65342 0.65660 0.66748 0.68275 0.68946 0.71384 0.71788 0.73416 0.74012 0.75235 0.79984 0.80267 0.80809 0.82591 0.85996 0.86209 0.88491 0.90070 0.90423 0.90768 0.91909 0.92780 0.94030 0.94556 0.96407 0.96781 1.00397 1.00489 1.02530 1.02534 1.02970 1.03737 1.03807 1.05779 1.06531 1.09223 1.09491 1.11342 1.12414 1.12996 1.13778 1.15332 1.16366 1.19024 1.20660 1.25095 1.25710 1.31782 1.32925 1.36458 1.41623 1.47592 1.47666 1.64300 1.64419 1.73829 1.78829 22.23006 22.36934 22.41634 22.48371 22.50823 22.53273 22.53347 22.53723 22.57617 22.57896 22.62741 22.64053 22.65642 22.65971 22.68067 22.68621 22.72217 22.75675 22.75753 22.77607 41.51927 41.52253 41.53725 41.55693 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 32 33 34 35 36 37 38 O O O O C C C 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 H -0.397655 -0.397646 -0.314788 -0.314783 0.218379 0.218272 0.085063 0.084942 -0.511326 -0.511251 0.098982 0.098970 0.301136 0.301190 -0.374367 -0.355054 -0.374329 -0.355055 -0.235699 -0.230047 -0.235610 -0.230060 -0.225861 -0.225864 0.297550 0.297474 0.276447 0.269992 0.276344 0.269963 0.237156 0.236151 0.237148 0.236150 0.236791 0.236789 0.387255 0.387251 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 19 20 21 22 23 24 O O O O C C C C C C C C C C C C C C C C C C C C -0.010399 -0.010396 -0.314788 -0.314783 0.218379 0.218272 0.085063 0.084942 -0.213776 -0.213777 0.098982 0.098970 0.301136 0.301190 -0.097920 -0.085062 -0.097985 -0.085092 0.001456 0.006104 0.001539 0.006090 0.010930 0.010925 0.00000 1.62972000e-04 -1.89217003e-04 5.71019045e-01 4.45066194e+02 2.06796010e+01 2.19027170e+02 -1.20856322e-02 6.61436475e-04 1.29793399e+02 -7.1702 -3.1149 -3.0592 -0.0008 -0.0004 0.0009 18.9829 44.3438 50.7485 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9786 44.3326 50.7468 61.7219 70.3515 81.1290 115.5141 140.3745 168.0859 195.0317 209.3077 221.7737 254.9932 270.2421 281.0180 373.7100 379.0049 397.7078 403.6554 407.8264 415.3656 426.4232 454.0309 460.1907 500.1894 503.0090 538.0806 580.4004 602.9053 613.7457 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