Gaussian 09 GINC-KIMIK2034 CBGUSER 000293167 EM64L-G09RevD.01 24-Apr-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 236.13609999999989 0 1 AuxInfo=1/0/N:10,18,17,12,16,7,11,6,9,15,13,14,8,4,5,1,3,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OOOO1CCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s8;s6;s9;s9;s2s11;s4s5s7;s3s13;s12s15;s2;s3;s6;s7;s7;s10;s10;s10;s11;s12;s16;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5165.inp" -scrdir="/scratch/" chk=000293167.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293167 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 16 16 16 16 16 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 1 1 15.9949146 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 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 1.0078250 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 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 (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 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 15 16 17 17 17 18 18 18 8 13 17 15 18 14 28 14 7 8 10 19 14 20 21 9 11 12 22 23 24 13 25 16 26 15 16 27 29 30 31 32 33 34 1.2114 1.3855 1.4504 1.3701 1.4515 1.3746 0.9952 1.2119 1.5358 1.5417 1.5282 1.1204 1.4955 1.1201 1.1136 1.4896 1.4062 1.3975 1.096 1.0981 1.0993 1.3907 1.0959 1.3973 1.0916 1.4269 1.4021 1.0898 1.0947 1.0942 1.0964 1.095 1.0955 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 14 7 7 7 8 8 10 6 6 6 14 14 20 1 1 6 8 8 11 6 6 6 22 22 23 9 9 13 9 9 16 2 2 11 4 4 5 3 3 13 12 12 15 2 2 2 29 29 30 3 3 3 32 32 33 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 28 8 10 19 10 19 19 14 20 21 20 21 21 6 9 9 11 12 12 22 23 24 23 24 24 13 25 25 16 26 26 11 15 15 5 7 7 13 16 16 15 27 27 29 30 31 30 31 31 32 33 34 33 34 34 117.0242 118.345 112.9151 109.4789 111.4419 109.1749 107.7303 110.2151 108.7862 112.1951 110.1966 110.8828 110.019 109.2546 103.9788 120.8034 122.5744 116.608 120.0712 119.4221 120.4838 111.6216 111.2871 111.6371 107.1141 107.6966 107.2429 119.781 119.5163 120.692 120.1804 120.035 119.7839 124.6765 115.4011 119.921 119.3707 109.8182 130.806 127.5351 112.8512 119.6132 119.999 121.0586 118.9396 110.5797 110.2888 101.6471 111.4521 111.2504 111.2305 110.0165 109.9934 101.7669 111.0136 111.8443 111.8401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 13 13 13 18 18 15 15 15 28 28 8 8 8 10 10 10 19 19 19 7 7 10 10 19 19 7 7 7 8 8 8 19 19 19 6 6 20 20 21 21 1 1 6 6 8 8 12 12 8 8 11 11 9 9 25 25 9 9 26 26 2 2 11 11 3 3 13 13 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 13 13 17 17 17 15 15 18 18 18 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 16 16 16 16 11 15 29 30 31 13 16 32 33 34 5 7 14 20 21 14 20 21 14 20 21 1 9 1 9 1 9 22 23 24 22 23 24 22 23 24 4 5 4 5 4 5 11 12 11 12 13 25 13 25 16 26 16 26 2 15 2 15 15 27 15 27 3 16 3 16 12 27 12 27 5.8924 -174.5357 58.7612 -64.9703 176.9698 2.1956 -178.0935 60.9618 -61.6309 179.6729 -1.1628 179.5689 84.1351 -38.8236 -153.3952 -156.7896 80.2517 -34.3199 -36.5989 -159.5576 85.8708 51.2353 -130.0987 -70.1087 108.5573 171.335 -9.999 60.4196 -179.9659 -60.1776 -179.4686 -59.8541 59.9342 -59.9998 59.6146 179.403 -176.4252 4.4172 -53.3664 127.4761 60.1866 -118.9709 -134.3473 43.9216 47.0124 -134.7187 178.9083 0.0903 0.658 -178.16 -179.8752 -0.1744 -1.6136 178.0872 -179.8222 0.624 -1.0184 179.4279 1.2644 -179.3444 -178.4372 0.954 -0.8608 179.4455 178.7329 -0.9607 -179.7217 0.8743 0.0147 -179.3894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 171 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8832 LenP2D= 28727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.41D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00211 0.00275 0.00391 0.00601 0.01041 0.01068 0.01270 0.01758 0.01828 0.01847 0.01979 0.02009 0.02038 0.02064 0.02099 0.02127 0.02148 0.02522 0.03408 0.03660 0.04381 0.04421 0.04949 0.05139 0.05595 0.05625 0.05818 0.09528 0.09983 0.10062 0.10606 0.10645 0.13104 0.15310 0.15474 0.15757 0.15952 0.15969 0.16002 0.16014 0.16017 0.16049 0.16058 0.16070 0.16112 0.16188 0.16476 0.17617 0.22375 0.23128 0.23367 0.23937 0.24583 0.24661 0.24817 0.25016 0.25525 0.25842 0.27513 0.28635 0.30469 0.31059 0.31600 0.31719 0.32223 0.32462 0.33566 0.33744 0.33914 0.34040 0.34082 0.34109 0.34164 0.34245 0.34303 0.34330 0.34598 0.34825 0.35278 0.35803 0.38338 0.38611 0.38816 0.42587 0.43728 0.45181 0.45421 0.46824 0.47945 0.48481 0.49191 0.53161 0.61274 0.82650 0.97106 RFO step: Lambda=-6.97710861D-08. 1 2 3 0.00117549 0.00000110 0.00000000 0.00000089 0.00000019 0.00000019 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 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 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 2.40314 2.66042 2.77614 2.63352 2.79188 2.64095 1.88247 2.37139 2.92905 2.92931 2.93205 2.08377 2.86520 2.08720 2.09603 2.81413 2.68689 2.68651 2.08895 2.08734 2.08599 2.66322 2.06508 2.64919 2.06734 2.70991 2.68112 2.06775 2.09011 2.09220 2.07858 2.07893 2.08764 2.08045 2.04448 2.11935 1.91120 1.92630 1.92274 1.90126 1.88284 1.93231 1.89824 1.98376 1.92883 1.91855 1.91123 1.86031 1.85566 2.06001 2.11353 2.10891 2.13145 2.07473 2.07610 1.92900 1.93767 1.92259 1.88659 1.90339 1.88344 2.11514 2.08051 2.08380 2.09557 2.07183 2.11571 2.15056 2.04614 2.08588 2.12093 1.94319 2.21861 2.20780 2.00056 2.07350 2.11825 2.12181 2.04313 1.94443 1.94021 1.83083 1.90776 1.92312 1.91645 1.93990 1.93320 1.81709 1.91052 1.93826 1.92357 0.01534 -3.08877 1.00263 -1.12984 3.08306 -0.48114 2.71693 1.26354 -0.86441 -2.93167 0.00169 -3.10984 1.43289 -0.72407 -2.76700 -2.77289 1.35333 -0.68960 -0.69206 -2.84902 1.39123 1.10464 -2.07766 -0.99686 2.10402 -3.07206 0.02883 1.03184 3.12522 -1.07272 3.13558 -1.05423 1.03101 -1.05083 1.04255 3.12779 -2.83945 0.33428 -0.67294 2.50079 1.32756 -1.78190 -2.79934 0.29609 0.38422 -2.80353 3.09119 0.04293 -0.00421 -3.05247 -3.13492 0.01939 -0.03800 3.11631 -3.05024 0.05306 -0.00214 3.10115 0.03103 -3.11055 -3.12360 0.01800 -0.03691 3.04609 3.14071 -0.05947 3.10778 -0.03383 0.01798 -3.12362 0.00008 0.00001 -0.00002 -0.00003 -0.00001 -0.00006 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00014 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00006 -0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00006 -0.00009 -0.00012 -0.00007 -0.00014 -0.00003 0.00001 0.00001 -0.00011 0.00016 -0.00001 0.00007 0.00002 -0.00005 -0.00011 0.00000 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00001 0.00000 0.00010 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00053 0.00011 0.00003 0.00006 0.00002 -0.00007 0.00007 -0.00011 -0.00007 -0.00014 0.00015 0.00000 0.00011 -0.00005 -0.00003 0.00002 0.00001 -0.00002 0.00006 -0.00003 -0.00006 -0.00007 0.00000 0.00001 0.00003 0.00009 0.00003 -0.00011 0.00009 0.00001 -0.00010 0.00009 -0.00002 0.00000 0.00003 0.00007 -0.00005 -0.00002 0.00020 -0.00015 -0.00004 0.00002 0.00005 -0.00007 0.00004 0.00003 0.00006 -0.00002 -0.00007 -0.00004 -0.00003 0.00014 -0.00004 -0.00004 -0.00002 -0.00001 0.00020 0.00013 0.00008 0.00005 0.00005 0.00119 0.00116 0.00050 0.00047 0.00044 -0.00003 0.00003 0.00059 0.00074 0.00079 0.00055 0.00071 0.00076 0.00047 0.00063 0.00068 -0.00057 -0.00056 -0.00062 -0.00061 -0.00048 -0.00047 -0.00008 -0.00015 -0.00008 -0.00006 -0.00013 -0.00006 -0.00008 -0.00015 -0.00008 -0.00177 -0.00170 -0.00200 -0.00193 -0.00199 -0.00192 0.00051 0.00058 0.00050 0.00057 0.00007 0.00001 -0.00001 -0.00006 0.00003 0.00001 0.00010 0.00008 -0.00027 -0.00019 -0.00022 -0.00015 0.00002 -0.00002 0.00004 0.00000 0.00035 0.00038 0.00027 0.00031 -0.00019 -0.00015 -0.00022 -0.00019 0.00002 0.00001 -0.00004 -0.00008 -0.00005 -0.00006 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00000 -0.00005 0.00010 0.00004 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00006 0.00001 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00004 0.00004 -0.00004 -0.00005 0.00002 0.00001 -0.00013 -0.00016 -0.00013 -0.00015 0.00052 0.00030 0.00031 0.00033 0.00027 -0.00002 -0.00004 -0.00013 -0.00014 -0.00019 -0.00011 -0.00012 -0.00017 -0.00011 -0.00011 -0.00017 -0.00025 -0.00022 -0.00027 -0.00023 -0.00029 -0.00025 0.00005 0.00006 0.00007 0.00007 0.00008 0.00009 0.00008 0.00009 0.00009 0.00029 0.00027 0.00034 0.00032 0.00033 0.00030 -0.00013 -0.00010 -0.00017 -0.00014 0.00005 0.00004 0.00001 0.00001 0.00003 -0.00003 0.00006 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-0.00005 -0.00001 0.00046 0.00061 0.00060 0.00044 0.00059 0.00059 0.00037 0.00051 0.00051 -0.00082 -0.00078 -0.00089 -0.00084 -0.00077 -0.00072 -0.00003 -0.00009 -0.00001 0.00002 -0.00004 0.00003 0.00000 -0.00006 0.00001 -0.00148 -0.00143 -0.00166 -0.00161 -0.00167 -0.00162 0.00037 0.00048 0.00032 0.00043 0.00011 0.00005 0.00001 -0.00005 0.00006 -0.00002 0.00016 0.00008 -0.00051 -0.00029 -0.00046 -0.00024 -0.00003 -0.00007 0.00005 0.00001 0.00036 0.00062 0.00015 0.00041 -0.00001 0.00002 -0.00025 -0.00022 2.40330 2.66049 2.77601 2.63333 2.79176 2.64075 1.88244 2.37141 2.92904 2.92919 2.93219 2.08376 2.86526 2.08722 2.09601 2.81400 2.68691 2.68656 2.08895 2.08734 2.08597 2.66319 2.06508 2.64912 2.06735 2.70991 2.68122 2.06774 2.09013 2.09221 2.07859 2.07896 2.08759 2.08047 2.04446 2.11998 1.91136 1.92634 1.92280 1.90126 1.88278 1.93237 1.89815 1.98366 1.92875 1.91871 1.91122 1.86038 1.85562 2.05998 2.11354 2.10894 2.13143 2.07479 2.07606 1.92893 1.93761 1.92257 1.88661 1.90343 1.88355 2.11517 2.08043 2.08386 2.09559 2.07173 2.11579 2.15053 2.04613 2.08593 2.12102 1.94315 2.21856 2.20799 2.00043 2.07344 2.11827 2.12186 2.04306 1.94446 1.94028 1.83090 1.90771 1.92306 1.91639 1.93986 1.93338 1.81710 1.91044 1.93819 1.92359 0.01555 -3.08877 1.00256 -1.12992 3.08297 -0.47942 2.71839 1.26435 -0.86360 -2.93097 0.00164 -3.10985 1.43335 -0.72346 -2.76639 -2.77245 1.35392 -0.68901 -0.69170 -2.84851 1.39174 1.10382 -2.07844 -0.99775 2.10318 -3.07283 0.02810 1.03182 3.12513 -1.07274 3.13560 -1.05428 1.03104 -1.05083 1.04249 3.12781 -2.84092 0.33285 -0.67460 2.49917 1.32589 -1.78352 -2.79897 0.29657 0.38454 -2.80310 3.09131 0.04298 -0.00420 -3.05253 -3.13486 0.01937 -0.03784 3.11639 -3.05075 0.05277 -0.00260 3.10091 0.03099 -3.11062 -3.12356 0.01801 -0.03656 3.04671 3.14086 -0.05905 3.10776 -0.03381 0.01773 -3.12384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000017 0.006457 0.001176 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.681609e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 15 16 17 17 17 18 18 18 8 13 17 15 18 14 28 14 7 8 10 19 14 20 21 9 11 12 22 23 24 13 25 16 26 15 16 27 29 30 31 32 33 34 1.2717 1.4078 1.4691 1.3936 1.4774 1.3975 0.9962 1.2549 1.55 1.5501 1.5516 1.1027 1.5162 1.1045 1.1092 1.4892 1.4218 1.4216 1.1054 1.1046 1.1039 1.4093 1.0928 1.4019 1.094 1.434 1.4188 1.0942 1.106 1.1071 1.0999 1.1001 1.1047 1.1009 -DE/DX = 0.0001|-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 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 13 15 14 7 7 7 8 8 10 6 6 6 14 14 20 1 1 6 8 8 11 6 6 6 22 22 23 9 9 13 9 9 16 2 2 11 4 4 5 3 3 13 12 12 15 2 2 2 29 29 30 3 3 3 32 32 33 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 28 8 10 19 10 19 19 14 20 21 20 21 21 6 9 9 11 12 12 22 23 24 23 24 24 13 25 25 16 26 26 11 15 15 5 7 7 13 16 16 15 27 27 29 30 31 30 31 31 32 33 34 33 34 34 117.1399 121.4296 109.5038 110.3688 110.1649 108.9344 107.8789 110.713 108.7614 113.6611 110.5139 109.925 109.5057 106.5877 106.3214 118.0298 121.0965 120.8316 122.1233 118.8735 118.9515 110.5238 111.0204 110.1562 108.0936 109.0563 107.9134 121.1888 119.2044 119.3929 120.0675 118.7073 121.2211 123.2179 117.2354 119.5123 121.5205 111.3368 127.1169 126.4974 114.6238 118.8027 121.3666 121.5705 117.0629 111.4078 111.1659 104.899 109.3064 110.1865 109.8043 111.1479 110.7642 104.1119 109.4645 111.0542 110.2127 -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 = 0.0001|-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 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 17 17 13 13 13 18 18 15 15 15 28 28 8 8 8 10 10 10 19 19 19 7 7 10 10 19 19 7 7 7 8 8 8 19 19 19 6 6 20 20 21 21 1 1 6 6 8 8 12 12 8 8 11 11 9 9 25 25 9 9 26 26 2 2 11 11 3 3 13 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 13 13 17 17 17 15 15 18 18 18 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 16 16 16 11 15 29 30 31 13 16 32 33 34 5 7 14 20 21 14 20 21 14 20 21 1 9 1 9 1 9 22 23 24 22 23 24 22 23 24 4 5 4 5 4 5 11 12 11 12 13 25 13 25 16 26 16 26 2 15 2 15 15 27 15 27 3 16 3 16 12 27 12 0.8791 -176.9734 57.4468 -64.7352 176.6464 -27.5672 155.6683 72.3955 -49.5268 -167.9724 0.0968 -178.181 82.0985 -41.4862 -158.5374 -158.8751 77.5402 -39.511 -39.6522 -163.237 79.7119 63.2913 -119.0413 -57.116 120.5515 -176.0158 1.6516 59.1202 179.0618 -61.4625 179.6554 -60.403 59.0727 -60.208 59.7336 179.2093 -162.6885 19.1526 -38.5565 143.2846 76.0636 -102.0953 -160.3905 16.9649 22.014 -160.6306 177.1124 2.4596 -0.241 -174.8938 -179.6175 1.1109 -2.1771 178.5514 -174.7657 3.0401 -0.1228 177.6831 1.7778 -178.2216 -178.9693 1.0313 -2.115 174.5284 179.9495 -3.4072 178.0625 -1.9381 1.0305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13609999999989 AuxInfo=1/0/N:10,18,17,12,16,7,11,6,9,15,13,14,8,4,5,1,3,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OOOO1CCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s8;s6;s9;s9;s2s11;s4s5s7;s3s13;s12s15;s2;s3;s6;s7;s7;s10;s10;s10;s11;s12;s16;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.929478 0.000000 6.357443 2.860739 0.000000 4.634766 6.736287 8.766853 0.000000 4.212413 4.565304 6.770506 2.234357 0.000000 2.399406 5.361667 6.526127 3.718287 2.913083 0.000000 2.905837 6.166495 7.671901 2.349465 2.464574 1.535840 0.000000 1.211404 4.967329 5.651607 4.375436 3.454327 1.541703 2.512926 0.000000 2.372633 3.721360 4.163574 5.268449 3.778789 2.579305 3.709218 1.489578 0.000000 3.012378 6.488559 7.285758 4.858457 4.349578 1.528225 2.531853 2.479383 3.504034 0.000000 3.515920 2.458907 3.739753 5.093817 3.170458 3.068369 3.997513 2.509048 1.406184 4.245980 0.000000 2.955159 4.188075 3.611846 6.597834 5.164688 3.736344 4.950798 2.493395 1.397491 4.290783 2.433955 0.000000 4.706527 1.385492 2.509045 6.319507 4.268776 4.406128 5.377203 3.783473 2.419530 5.458689 1.390726 2.805914 0.000000 3.759412 5.596579 7.543170 1.374596 1.211915 2.516085 1.495508 3.233611 4.020110 3.825424 3.821577 5.387048 5.089481 0.000000 5.037866 2.377297 1.370122 7.491104 5.558224 5.180031 6.316355 4.290419 2.800965 5.997120 2.439201 2.424281 1.426865 6.249916 0.000000 4.313062 3.669998 2.309763 7.598283 5.915774 4.899873 6.128300 3.780874 2.422530 5.493104 2.813491 1.397270 2.445166 6.362071 1.402062 0.000000 6.172591 1.450429 4.307783 5.919716 3.754147 5.273258 5.774099 5.180995 4.246830 6.540683 2.842387 5.075181 2.418571 4.917002 3.701861 4.860670 0.000000 7.378704 2.543283 1.451471 9.120822 7.009813 7.275868 8.307799 6.575049 5.105798 8.161229 4.320013 4.842050 2.932562 7.948012 2.423300 3.657832 3.873926 0.000000 3.293844 4.627976 6.072143 3.934508 2.570873 1.120383 2.178169 2.196777 2.619243 2.166452 2.625511 3.852015 3.851118 2.603706 4.785253 4.776238 4.455508 6.660026 0.000000 2.490973 6.783399 8.061123 2.579694 3.202812 2.191213 1.120144 2.602728 3.974470 2.962867 4.504069 5.069377 5.886491 2.153649 6.694360 6.340120 6.483459 8.801231 3.091357 0.000000 3.798460 7.018183 8.586644 2.617020 3.150923 2.195007 1.113552 3.447654 4.662166 2.620777 4.933633 5.865417 6.289471 2.138896 7.243095 7.051336 6.545326 9.197931 2.708736 1.759926 0.000000 4.025438 7.035835 8.054999 4.941718 4.585493 2.184291 2.803813 3.457540 4.425350 1.096029 4.956003 5.286112 6.145966 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13244 0.85920 0.97340 0.84139 1.26574 1.12871 1.01254 0.35220 0.28942 0.31307 1.13227 0.85939 0.93959 0.90057 1.17483 1.30568 0.97395 0.37633 0.47556 0.16190 1.13228 0.85938 0.94438 0.89031 1.00534 1.30145 1.14424 0.19030 0.46624 0.31146 1.13231 0.85943 0.95118 0.87649 1.19210 1.22865 1.04554 0.40176 0.47010 0.24973 1.13242 0.85926 0.96932 0.83626 1.11523 1.06670 1.23882 0.24133 0.38571 0.39246 1.17428 0.81407 0.72361 0.58342 0.88448 0.87783 0.87885 0.07711 0.07283 0.06211 1.17421 0.81416 0.72420 0.66418 0.90505 0.94077 0.85379 0.14518 0.23533 0.09494 1.17456 0.81366 0.78830 0.38331 0.92946 0.83610 0.72765 0.08714 0.07321 0.16847 1.17427 0.81384 0.75103 0.42526 0.90606 0.82063 0.91331 -0.13578 0.18377 -0.28089 1.17421 0.81429 0.72398 0.71052 0.92428 0.90561 0.89408 0.23879 0.19517 0.17268 1.17425 0.81383 0.74342 0.58407 0.91436 0.80033 0.94791 0.11664 0.27143 0.16746 1.17435 0.81399 0.75003 0.55338 0.92597 0.76920 0.93519 0.10243 0.21925 0.18262 1.17434 0.81388 0.76543 0.29874 0.92581 0.85303 0.79420 0.01614 0.20500 -0.05872 1.17463 0.81392 0.81456 0.20522 0.82373 0.72701 0.90299 0.07035 0.16065 0.11171 1.17438 0.81390 0.77380 0.31287 0.77585 0.82989 0.95493 -0.02214 0.18891 0.01704 1.17432 0.81404 0.74917 0.53978 0.93316 0.79685 0.91177 0.05952 0.24351 0.12230 1.17433 0.81425 0.75186 0.68445 0.92113 0.97052 0.75596 0.16921 0.19062 0.10353 1.17434 0.81419 0.75449 0.67407 0.87300 0.97731 0.79299 0.15121 0.19968 0.09205 0.50937 0.23714 0.49463 0.20746 0.50207 0.23281 0.51418 0.26156 0.51264 0.25241 0.51067 0.24801 0.50537 0.17946 0.51544 0.22421 0.51321 0.22761 0.47163 0.15150 0.51525 0.24744 0.51641 0.25128 0.51563 0.25031 0.51556 0.25225 0.51482 0.24915 0.51818 0.26073 0.1452 2.3584 3.7721 4.4511 -101.3666 -107.1057 -95.4630 -5.2611 -0.0934 -4.5820 -0.0549 -5.7939 5.8487 -5.2611 -0.0934 -4.5820 11.0114 -5.8395 29.0780 -12.9011 12.4417 39.5232 -15.7861 -11.3322 4.5941 15.5406 -4620.4065 -481.0550 -1486.4764 230.0827 210.4619 273.8784 -67.9219 0.0786 -76.9072 -864.8896 -999.8418 -369.3371 -61.6418 33.1978 107.5600 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 0 236.13609999999989 AuxInfo=1/0/N:10,18,17,12,16,7,11,6,9,15,13,14,8,4,5,1,3,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OOOO1CCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s8;s6;s9;s9;s2s11;s4s5s7;s3s13;s12s15;s2;s3;s6;s7;s7;s10;s10;s10;s11;s12;s16;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.112652 0.000000 6.426636 2.910509 0.000000 4.704231 6.629941 8.432776 0.000000 4.515418 4.542492 6.720549 2.315502 0.000000 2.423388 5.391537 6.713028 3.774118 2.952420 0.000000 3.020996 6.157153 7.699528 2.407050 2.483926 1.549988 0.000000 1.271689 5.022981 5.727252 4.332175 3.578276 1.550125 2.545173 0.000000 2.406453 3.772006 4.240659 5.082637 3.811613 2.643239 3.699892 1.489173 0.000000 2.919997 6.586128 7.690069 4.948404 4.379072 1.551574 2.543208 2.507399 3.676628 0.000000 3.678047 2.478311 3.775186 5.061189 3.257924 3.080510 4.018962 2.547755 1.421841 4.296251 0.000000 2.857463 4.244109 3.676574 6.244425 5.138559 3.907634 4.946846 2.506641 1.421638 4.693360 2.449413 0.000000 4.852017 1.407834 2.525045 6.184037 4.287231 4.482899 5.397195 3.840004 2.466414 5.629471 1.409315 2.840103 0.000000 3.945704 5.562786 7.433695 1.397528 1.254886 2.566637 1.516199 3.280977 3.967531 3.882968 3.857306 5.257961 5.066388 0.000000 5.096011 2.426166 1.393601 7.201910 5.528151 5.328727 6.331250 4.341589 2.852968 6.329401 2.456361 2.459437 1.434023 6.155256 0.000000 4.251688 3.720065 2.367009 7.197629 5.851584 5.070879 6.115534 3.797358 2.446097 5.912622 2.812838 1.401890 2.455580 6.205299 1.418787 0.000000 6.396466 1.469071 4.377998 5.977572 3.756066 5.171485 5.718777 5.208798 4.271319 6.413071 2.852979 5.117510 2.455006 4.932654 3.760325 4.906982 0.000000 7.567588 2.795200 1.477399 9.135793 7.201399 7.470161 8.467551 6.713521 5.239777 8.440263 4.456093 4.928075 3.073022 8.087342 2.504409 3.715712 4.160325 0.000000 3.327751 4.672005 6.336386 4.037734 2.585434 1.102681 2.174294 2.197249 2.714845 2.173437 2.633660 4.088456 3.961163 2.667901 5.003155 5.028971 4.301200 6.901697 0.000000 2.644186 6.808689 8.045778 2.527368 3.276721 2.195961 1.104500 2.657648 3.960886 2.941358 4.565306 5.002017 5.920409 2.153394 6.678412 6.262724 6.519157 8.960838 3.080671 0.000000 3.901232 6.942802 8.648274 2.764026 3.047245 2.191917 1.109172 3.479711 4.667219 2.632646 4.903564 5.937056 6.279330 2.118803 7.282608 7.109025 6.351028 9.332505 2.647941 1.771648 0.000000 3.952248 7.116070 8.503390 5.066012 4.549354 2.198182 2.785771 3.483542 4.596868 1.105427 4.992329 5.710601 6.317463 4.056272 7.157514 6.874619 6.739625 9.132167 2.519771 3.348482 2.426592 0.000000 3.233688 6.431287 7.306590 5.891567 5.018354 2.203853 3.512957 2.758843 3.606459 1.104575 4.238372 4.448125 5.435537 4.724435 6.005947 5.566233 6.412305 8.017042 2.523739 3.925065 3.686411 1.788990 0.000000 2.633089 7.369656 8.226908 5.124807 4.998144 2.192308 2.798683 2.734322 4.092982 1.103856 4.966018 4.916803 6.305030 4.279564 6.859508 6.243334 7.286882 9.112434 3.091300 2.771900 2.898655 1.799242 1.785677 0.000000 3.990924 2.726255 4.679371 4.393283 2.347010 2.735754 3.469344 2.764437 2.175335 4.060744 1.092792 3.436238 2.166126 3.118865 3.445558 3.904137 2.493874 5.155583 2.040790 4.213351 4.235927 4.554021 4.178968 4.845997 0.000000 2.535295 5.337065 4.546411 6.574583 5.793352 4.193468 5.172138 2.688462 2.170704 4.745488 3.435214 1.093990 3.933743 5.695589 3.455352 2.179914 6.180260 5.868660 4.616163 5.020291 6.139374 5.830434 4.506963 4.729286 4.331564 0.000000 4.941437 4.572476 2.514618 8.156884 6.913645 6.041378 7.085465 4.688374 3.449031 6.775349 3.906463 2.183752 3.431641 7.222735 2.150084 1.094204 5.861293 3.926863 6.067645 7.140627 8.087527 7.776676 6.366161 7.011659 4.997793 2.541877 0.000000 5.468484 6.530044 8.475947 0.996158 2.389753 4.512335 3.276230 5.003622 5.532381 5.785376 5.303607 6.675461 6.268795 1.968505 7.335345 7.482851 5.782888 9.088216 4.600439 3.485931 3.628308 5.885819 6.674493 6.045965 4.592882 7.106770 8.445512 0.000000 5.995379 2.137206 4.859039 5.008279 2.892760 4.789978 5.068738 4.864545 4.108799 6.173477 2.791161 5.075235 2.750769 4.088621 4.088506 5.061109 1.106040 4.890095 4.028585 5.821211 5.731762 6.495184 6.356040 6.971331 2.239607 6.077642 6.057440 4.739832 0.000000 6.282484 2.135061 4.892940 6.013309 3.701084 4.753287 5.430386 5.029852 4.248367 5.827237 2.877278 5.231447 2.799409 4.832718 4.149437 5.179531 1.107145 4.660916 3.757470 6.337809 5.929562 6.043466 5.764733 6.790457 2.337787 6.257464 6.174852 5.939484 1.805218 0.000000 7.484635 2.049137 4.809573 6.767025 4.595857 6.237996 6.714408 6.305539 5.340451 7.464638 3.925534 6.102108 3.330154 5.821069 4.473428 5.740412 1.099935 4.290503 5.338415 7.529851 7.296277 7.732084 7.454275 8.360056 3.586517 7.179890 6.615907 6.450040 1.809089 1.805774 0.000000 7.818384 2.370899 2.136758 8.792787 6.834831 7.539325 8.384235 6.896396 5.461915 8.643520 4.478883 5.359296 3.082253 7.815796 2.914433 4.263303 3.580125 1.100123 6.906271 8.922816 9.233593 9.269974 8.335777 9.356403 5.008404 6.364955 4.624669 8.632998 4.279135 4.260551 3.513916 0.000000 7.547978 2.813909 2.135509 9.223191 7.167510 7.227395 8.341657 6.615044 5.196163 8.063878 4.367377 5.013075 3.099839 8.067584 2.761224 3.936490 4.041931 1.104733 6.576073 8.921026 9.124147 8.690037 7.548469 8.808825 4.997200 5.965104 4.249295 9.235850 4.924616 4.288811 4.207764 1.800185 0.000000 8.418880 3.875580 2.046432 10.155301 8.270762 8.484407 9.499415 7.645471 6.160048 9.413746 5.489064 5.670633 4.118653 9.136535 3.339297 4.350440 5.218227 1.100927 7.955350 9.946565 10.384911 10.138591 8.944832 10.046561 6.234269 6.518618 4.299612 10.097729 5.938926 5.734350 5.252088 1.814532 1.809118 0.000000 0.6403171 0.2427734 0.1985956 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= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8821 LenP2D= 28547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.34D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -879.610894363043 -879.617048251999 -0.006153888956 -879.871595840570 -0.254547588571 -879.854552322250 0.017043518320 -879.958713779731 -0.104161457481 -879.968690876350 -0.009977096619 -879.969413034702 -0.000722158353 -879.969558934871 -0.000145900169 -879.969574321480 -0.000015386609 -879.969491644320 0.000082677160 -879.969491580602 0.000000063718 -879.969491913971 -0.000000333369 -879.969492013425 -0.000000099454 -879.969492028264 -0.000000014839 -879.969492028999 -0.000000000735 -879.969492029063 -0.000000000064 -879.969492029095 -0.000000000031 -879.969492029 17 8.768874963976e+02 -4.739077539053e+03 1.641993159098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.71194501e-02 9.27876526e-01 1.48406677e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 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 1 1 -0.044725961 -0.051972555 -0.040439328 -0.001199103 0.001200286 0.007801334 0.005091424 -0.000776503 -0.002469217 -0.026954055 -0.008852796 0.008844048 0.064823550 0.007932697 0.017847929 0.004596724 0.003983279 0.012237958 -0.009311949 0.003047569 -0.013774342 0.044863108 0.048197659 0.038703079 -0.011109352 0.001134109 -0.000984854 -0.001815992 0.004032719 -0.008723720 -0.005423310 0.006201742 0.006615187 0.001811510 -0.006711923 -0.012614130 0.009913899 -0.002805893 -0.009166480 -0.049279172 -0.006250178 -0.010148393 -0.007828229 -0.001378967 -0.010598991 -0.007581767 -0.000803021 -0.004447063 0.010628531 0.000533564 0.002005582 0.017215172 -0.001783548 -0.003944758 -0.006046580 -0.005739924 -0.006124873 0.005562384 0.004326665 0.004164306 0.003539161 -0.001949824 0.003505124 -0.002408239 0.004779795 0.003681262 0.004016037 0.001019801 -0.002730795 -0.002414527 -0.003407540 -0.001153140 0.000997704 -0.000360226 -0.001297785 -0.002324114 -0.000118603 -0.001198464 0.003126943 -0.000023459 -0.000704630 0.003388194 0.001780948 -0.002267270 -0.006071992 -0.003294993 0.003645954 -0.005916272 0.005350231 0.003038895 -0.003392203 0.001703133 0.007708571 0.003620364 -0.000700857 0.004590199 0.004092966 0.001379624 0.003845663 0.006515147 0.000326987 0.004553141 0.064823550 0.014970573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -879.991016806651 -879.991030779996 -0.000013973345 -879.991030603073 0.000000176924 -879.991030873430 -0.000000270357 -879.991030915876 -0.000000042446 -879.991030921897 -0.000000006022 -879.991030922535 -0.000000000637 -879.991030922587 -0.000000000053 -879.991030922605 -0.000000000018 -879.991030923 9 8.758653120142e+02 -4.701588031934e+03 1.623899167713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 -18.821983 -18.799036 -18.794149 -18.780928 -18.744545 -10.051567 -9.980067 -9.974637 -9.972020 -9.952574 -9.943278 -9.924927 -9.919616 -9.914292 -9.911127 -9.907005 -9.905779 -9.891225 -1.029303 -0.979048 -0.961105 -0.948089 -0.938919 -0.781635 -0.745682 -0.701317 -0.688497 -0.667677 -0.647802 -0.630027 -0.589054 -0.568494 -0.554827 -0.530017 -0.494414 -0.472766 -0.462281 -0.451122 -0.448045 -0.435497 -0.428821 -0.419028 -0.416665 -0.402874 -0.397422 -0.388007 -0.383102 -0.375196 -0.370850 -0.362272 -0.349112 -0.346686 -0.345741 -0.329489 -0.325872 -0.314136 -0.309426 -0.301909 -0.297664 -0.289503 -0.288439 -0.273456 -0.261990 -0.247677 -0.216369 -0.197258 -0.185756 -0.086812 -0.063640 -0.033229 0.000826 0.023964 0.029730 0.054454 0.081687 0.088020 0.096934 0.101473 0.112162 0.122309 0.122628 0.129212 0.138324 0.147844 0.155635 0.159078 0.161979 0.167915 0.174342 0.178231 0.179631 0.180834 0.182947 0.193307 0.201023 0.202946 0.213692 0.215683 0.221753 0.237273 0.244044 0.246548 0.255250 0.263155 0.269080 0.279392 0.280096 0.293565 0.301605 0.303486 0.305665 0.318026 0.324699 0.330152 0.342950 0.350744 0.366967 0.373368 0.373687 0.379378 0.385671 0.404282 0.406685 0.415345 0.416325 0.425448 0.428897 0.435962 0.443568 0.453190 0.463026 0.473432 0.489017 0.498241 0.506684 0.521522 0.538218 0.551576 0.581760 0.590505 0.599346 0.608491 0.630842 0.635625 0.657487 0.680788 0.707706 0.729691 0.741973 0.757564 0.760534 0.783454 0.791836 0.802331 0.816428 0.828958 0.854049 0.864422 0.866924 0.874066 0.896964 0.905119 0.936956 0.959210 0.961948 0.972395 1.006062 1.011687 1.042534 1.051594 1.062705 1.065940 1.071835 1.091489 1.112210 1.116709 1.124410 1.135356 1.146223 1.163326 1.181751 1.212255 1.219609 1.243062 1.289248 1.301671 1.368002 1.413827 1.468136 1.578960 1.705370 1.731861 1.756977 1.791849 22.290299 22.378501 22.504648 22.518788 22.527899 22.570503 22.581722 22.621883 22.628005 22.665641 22.689170 22.726862 22.794315 41.442189 41.522763 41.549264 41.557297 41.575468 29.115976 29.116599 29.116711 29.117077 29.116994 15.958145 15.955567 15.956366 15.955548 15.958196 15.958455 15.955499 15.957325 15.953087 15.952217 15.953971 15.954421 15.956801 2.511437 2.476463 2.621253 2.854171 2.599724 1.592293 1.476096 1.706457 1.695845 1.556021 1.623348 1.650501 1.591037 1.779905 1.538400 1.669737 1.493000 1.641862 1.495884 1.577108 1.419829 1.703361 1.794907 1.255575 1.419226 1.219151 1.328401 1.336682 1.297432 1.491765 1.430279 1.669611 1.953151 1.332725 1.509873 1.442414 1.374910 1.527187 1.666960 1.466569 1.877252 1.904040 2.390784 1.796448 1.957626 2.420208 1.517549 2.280584 1.988657 1.879032 2.270135 1.531896 1.891368 1.974702 1.593766 1.953413 1.324313 1.280324 1.506026 1.411770 1.470027 1.395433 1.425613 1.849371 1.138645 1.644287 1.755382 1.346166 1.635220 1.398130 1.645260 1.316974 1.253451 1.421376 1.238282 1.482532 1.924608 1.399248 1.327285 1.362581 1.590959 1.467941 1.489954 1.445778 1.415463 1.597979 1.603217 1.370756 1.582646 1.734102 1.874309 1.626318 1.508368 1.483627 1.755420 1.806856 1.934279 1.464793 1.860656 2.251676 1.654503 1.802137 2.200029 1.696852 1.968646 1.999413 2.094841 2.193641 2.251696 1.887790 1.788128 1.962188 2.531499 2.903661 2.340775 1.968415 1.983846 1.656938 2.052287 2.455131 2.316722 2.398002 2.606011 2.800955 2.338422 2.405754 2.376241 2.512332 2.730376 2.221951 2.691733 2.749903 2.588038 2.548282 2.637030 2.452305 2.748068 2.721765 2.773883 2.991293 2.868786 2.533113 2.837538 2.894640 2.972567 2.715113 2.775496 2.852058 2.854333 2.795976 2.811246 2.710086 2.615446 2.784942 2.795036 2.704836 2.731199 2.746955 2.789827 2.790977 2.630017 2.880513 3.022594 2.751790 2.847390 2.716964 2.939926 2.936847 2.954987 2.869407 3.031747 4.773383 5.165142 5.209516 5.390487 5.404794 57.410191 57.402933 57.402140 57.391185 57.399675 57.407527 57.408074 57.397839 57.397632 57.377970 57.395225 57.400108 57.384230 105.854763 105.842311 105.842823 105.840583 105.842115 8.758653120142D+02 PT7371.600S 2018-04-24T05:13:28.000+02:00 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 O O O O O 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 H H -0.168115 -0.300086 -0.245385 -0.407277 -0.237522 -0.148574 -0.551815 0.018141 0.428489 -0.753624 -0.533694 -0.426405 0.212143 0.195215 0.180560 -0.344437 -0.535872 -0.503323 0.253482 0.297916 0.265117 0.224259 0.234949 0.241325 0.315175 0.260350 0.259171 0.376864 0.237314 0.232303 0.234061 0.232188 0.236022 0.221085 0.00000 -10.05157 -9.98007 -9.97464 -9.97202 -9.95257 -9.94328 -9.92493 -9.91962 -9.91429 -9.91113 -9.90701 -9.90578 -9.89123 -1.02930 -0.97905 -0.96110 -0.94809 -0.93892 -0.78164 -0.74568 -0.70132 -0.68850 -0.66768 -0.64780 -0.63003 -0.58905 -0.56849 -0.55483 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0.80233 0.81643 0.82896 0.85405 0.86442 0.86692 0.87407 0.89696 0.90512 0.93696 0.95921 0.96195 0.97239 1.00606 1.01169 1.04253 1.05159 1.06271 1.06594 1.07184 1.09149 1.11221 1.11671 1.12441 1.13536 1.14622 1.16333 1.18175 1.21225 1.21961 1.24306 1.28925 1.30167 1.36800 1.41383 1.46814 1.57896 1.70537 1.73186 1.75698 1.79185 22.29030 22.37850 22.50465 22.51879 22.52790 22.57050 22.58172 22.62188 22.62800 22.66564 22.68917 22.72686 22.79431 41.44219 41.52276 41.54926 41.55730 41.57547 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 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0.212769 0.228108 0.246860 0.281606 0.275068 0.256366 0.378713 0.251580 0.222994 0.237794 0.251060 0.220347 0.228500 0.00000 3.82919092e-01 1.01340053e+00 1.52091792e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9733 2.5758 3.8658 4.7462 -97.3720 -105.2249 -101.0285 -0.5926 -4.4746 -3.1591 3.8364 -4.0164 0.1799 -0.5926 -4.4746 -3.1591 38.0267 6.6178 34.1485 -22.7119 27.4852 37.3425 0.0611 -12.2379 5.3579 18.6958 -4430.4665 -652.0669 -1520.3018 287.4725 95.3625 347.2178 -52.8202 -20.5301 -72.5155 -910.0908 -1024.8079 -352.1559 -54.9933 2.3652 146.6534 0 -879.9910309 6.325E-9 2.425E-5 2.8523049,-2.9860921,0.1337872,-0.4405847,-3.3267681,-2.3487037 C01 [X(C13H16O5)] 0.3829191 1.0134005 1.5209179 @ -0.000048641 -0.000046886 -0.000049800 -0.000017270 0.000025543 0.000029826 -0.000058483 0.000041468 0.000046476 0.000051654 0.000047370 -0.000012455 0.000012637 0.000014395 -0.000001955 0.000020857 -0.000028010 -0.000002900 -0.000011253 0.000008866 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0.000004603 -0.000000117 -0.000001494 236.13609999999989 AuxInfo=1/0/N:10,18,17,12,16,7,11,6,9,15,13,14,8,4,5,1,3,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OOOO1CCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s8;s6;s9;s9;s2s11;s4s5s7;s3s13;s12s15;s2;s3;s6;s7;s7;s10;s10;s10;s11;s12;s16;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000293167 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.13609999999989 0 1 AuxInfo=1/0/N:10,18,17,12,16,7,11,6,9,15,13,14,8,4,5,1,3,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OOOO1CCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s8;s6;s9;s9;s2s11;s4s5s7;s3s13;s12s15;s2;s3;s6;s7;s7;s10;s10;s10;s11;s12;s16;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6440.inp" -scrdir="/scratch/" chk=000293167-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000293167 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 16 16 16 16 16 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 1 1 15.9949146 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 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 1.0078250 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 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 (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| 0.000169 0.000050 0.151631 0.029514 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.961408e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1321.8324777321 212 496 212 67 67 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 34 34 34 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 0 236.13609999999989 AuxInfo=1/0/N:10,18,17,12,16,7,11,6,9,15,13,14,8,4,5,1,3,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OOOO1CCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s8;s6;s9;s9;s2s11;s4s5s7;s3s13;s12s15;s2;s3;s6;s7;s7;s10;s10;s10;s11;s12;s16;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.112653 0.000000 6.426637 2.910508 0.000000 4.704231 6.629941 8.432776 0.000000 4.515418 4.542492 6.720549 2.315502 0.000000 2.423388 5.391538 6.713028 3.774117 2.952419 0.000000 3.020996 6.157154 7.699529 2.407050 2.483926 1.549987 0.000000 1.271689 5.022982 5.727252 4.332175 3.578276 1.550125 2.545173 0.000000 2.406454 3.772006 4.240660 5.082637 3.811612 2.643239 3.699892 1.489173 0.000000 2.919997 6.586128 7.690070 4.948404 4.379072 1.551574 2.543208 2.507399 3.676628 0.000000 3.678048 2.478311 3.775186 5.061189 3.257923 3.080510 4.018962 2.547755 1.421841 4.296252 0.000000 2.857464 4.244109 3.676574 6.244426 5.138558 3.907635 4.946846 2.506641 1.421638 4.693360 2.449413 0.000000 4.852017 1.407834 2.525046 6.184037 4.287230 4.482898 5.397195 3.840004 2.466414 5.629471 1.409315 2.840103 0.000000 3.945705 5.562786 7.433695 1.397529 1.254886 2.566636 1.516199 3.280977 3.967530 3.882968 3.857306 5.257961 5.066388 0.000000 5.096011 2.426166 1.393601 7.201910 5.528151 5.328728 6.331251 4.341590 2.852968 6.329401 2.456362 2.459438 1.434023 6.155256 0.000000 4.251688 3.720066 2.367009 7.197630 5.851584 5.070880 6.115534 3.797358 2.446098 5.912622 2.812839 1.401890 2.455580 6.205299 1.418787 0.000000 6.396467 1.469072 4.377998 5.977572 3.756066 5.171485 5.718777 5.208798 4.271319 6.413072 2.852979 5.117510 2.455006 4.932654 3.760325 4.906983 0.000000 7.567588 2.795200 1.477398 9.135793 7.201398 7.470161 8.467551 6.713521 5.239777 8.440263 4.456093 4.928075 3.073022 8.087341 2.504408 3.715712 4.160325 0.000000 3.327752 4.672006 6.336387 4.037733 2.585433 1.102682 2.174294 2.197250 2.714845 2.173437 2.633661 4.088457 3.961163 2.667900 5.003156 5.028972 4.301200 6.901697 0.000000 2.644186 6.808690 8.045779 2.527368 3.276722 2.195961 1.104500 2.657648 3.960886 2.941359 4.565306 5.002017 5.920409 2.153394 6.678413 6.262725 6.519158 8.960838 3.080671 0.000000 3.901233 6.942803 8.648275 2.764025 3.047245 2.191917 1.109172 3.479711 4.667219 2.632646 4.903564 5.937056 6.279330 2.118803 7.282608 7.109026 6.351028 9.332505 2.647940 1.771649 0.000000 3.952248 7.116070 8.503390 5.066013 4.549354 2.198182 2.785771 3.483542 4.596868 1.105427 4.992329 5.710601 6.317462 4.056272 7.157514 6.874620 6.739626 9.132166 2.519771 3.348482 2.426593 0.000000 3.233688 6.431288 7.306590 5.891567 5.018354 2.203853 3.512956 2.758843 3.606459 1.104575 4.238372 4.448125 5.435537 4.724435 6.005947 5.566234 6.412306 8.017041 2.523739 3.925065 3.686411 1.788989 0.000000 2.633089 7.369656 8.226908 5.124807 4.998143 2.192308 2.798682 2.734322 4.092982 1.103856 4.966018 4.916803 6.305030 4.279563 6.859508 6.243334 7.286882 9.112433 3.091300 2.771900 2.898654 1.799242 1.785677 0.000000 3.990924 2.726255 4.679371 4.393284 2.347010 2.735754 3.469344 2.764438 2.175335 4.060744 1.092792 3.436238 2.166125 3.118866 3.445558 3.904138 2.493874 5.155582 2.040790 4.213352 4.235928 4.554021 4.178967 4.845996 0.000000 2.535295 5.337065 4.546411 6.574583 5.793352 4.193468 5.172139 2.688462 2.170705 4.745488 3.435214 1.093989 3.933743 5.695589 3.455352 2.179913 6.180260 5.868659 4.616164 5.020291 6.139375 5.830434 4.506963 4.729286 4.331564 0.000000 4.941437 4.572476 2.514618 8.156885 6.913645 6.041378 7.085465 4.688374 3.449032 6.775349 3.906463 2.183753 3.431641 7.222735 2.150083 1.094203 5.861293 3.926862 6.067646 7.140628 8.087527 7.776676 6.366161 7.011659 4.997793 2.541877 0.000000 5.468484 6.530044 8.475947 0.996157 2.389754 4.512334 3.276229 5.003621 5.532381 5.785376 5.303607 6.675461 6.268795 1.968505 7.335345 7.482851 5.782888 9.088216 4.600438 3.485931 3.628307 5.885818 6.674493 6.045964 4.592882 7.106770 8.445512 0.000000 5.995379 2.137206 4.859039 5.008279 2.892759 4.789978 5.068738 4.864544 4.108798 6.173477 2.791161 5.075234 2.750768 4.088621 4.088506 5.061109 1.106040 4.890094 4.028585 5.821211 5.731762 6.495184 6.356040 6.971330 2.239607 6.077642 6.057440 4.739832 0.000000 6.282485 2.135062 4.892941 6.013309 3.701083 4.753287 5.430386 5.029853 4.248367 5.827238 2.877278 5.231448 2.799410 4.832717 4.149438 5.179532 1.107146 4.660917 3.757470 6.337809 5.929562 6.043466 5.764734 6.790456 2.337787 6.257464 6.174852 5.939484 1.805218 0.000000 7.484636 2.049137 4.809573 6.767024 4.595856 6.237996 6.714408 6.305539 5.340451 7.464638 3.925534 6.102108 3.330154 5.821068 4.473428 5.740412 1.099934 4.290503 5.338414 7.529851 7.296277 7.732084 7.454275 8.360056 3.586517 7.179890 6.615906 6.450040 1.809089 1.805774 0.000000 7.818385 2.370898 2.136758 8.792787 6.834831 7.539325 8.384235 6.896396 5.461915 8.643521 4.478883 5.359297 3.082253 7.815796 2.914433 4.263304 3.580125 1.100124 6.906272 8.922817 9.233594 9.269974 8.335777 9.356403 5.008404 6.364955 4.624669 8.632998 4.279135 4.260551 3.513916 0.000000 7.547979 2.813910 2.135509 9.223192 7.167509 7.227396 8.341658 6.615045 5.196163 8.063879 4.367378 5.013075 3.099840 8.067584 2.761224 3.936490 4.041932 1.104734 6.576073 8.921026 9.124147 8.690037 7.548470 8.808825 4.997200 5.965104 4.249295 9.235851 4.924616 4.288812 4.207764 1.800185 0.000000 8.418880 3.875579 2.046432 10.155301 8.270761 8.484407 9.499415 7.645471 6.160048 9.413746 5.489064 5.670632 4.118652 9.136535 3.339296 4.350440 5.218227 1.100927 7.955350 9.946565 10.384911 10.138590 8.944832 10.046560 6.234268 6.518618 4.299611 10.097728 5.938926 5.734350 5.252087 1.814532 1.809118 0.000000 C13H16O5 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 0 236.13609999999989 AuxInfo=1/0/N:10,18,17,12,16,7,11,6,9,15,13,14,8,4,5,1,3,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OOOO1CCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s8;s6;s9;s9;s2s11;s4s5s7;s3s13;s12s15;s2;s3;s6;s7;s7;s10;s10;s10;s11;s12;s16;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6403171 0.2427734 0.1985956 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= 9870 NPrTT= 50512 LenC2= 8821 LenP2D= 28547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.34D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -879.633244535915 -879.560135945746 0.073108590168 -879.858031086284 -0.297895140538 -879.814636397781 0.043394688503 -879.958165776555 -0.143529378774 -879.990236090904 -0.032070314349 -879.990613541194 -0.000377450290 -879.990858744935 -0.000245203742 -879.990908742044 -0.000049997109 -879.990911722581 -0.000002980537 -879.990951106380 -0.000039383799 -879.990950953215 0.000000153164 -879.990951329937 -0.000000376722 -879.990951404124 -0.000000074187 -879.990951426336 -0.000000022213 -879.990951427039 -0.000000000703 -879.990951427135 -0.000000000096 -879.990951427120 0.000000000015 -879.990951427129 -0.000000000009 -879.990951427 19 8.758658660813e+02 -4.701589191458e+03 1.623899896217e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736098. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.72D-15 1.00D-09 XBig12= 6.62D+02 1.97D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.72D-15 1.00D-09 XBig12= 2.95D+02 3.07D+00. 102 vectors produced by pass 2 Test12= 9.72D-15 1.00D-09 XBig12= 9.69D-01 7.53D-02. 102 vectors produced by pass 3 Test12= 9.72D-15 1.00D-09 XBig12= 3.79D-04 1.61D-03. 72 vectors produced by pass 4 Test12= 9.72D-15 1.00D-09 XBig12= 4.00D-08 1.48D-05. 7 vectors produced by pass 5 Test12= 9.72D-15 1.00D-09 XBig12= 3.47D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 9.72D-15 1.00D-09 XBig12= 1.12D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 489 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.314 -19.032 161.953 2.848 11.069 108.051 454.821 -69.891 304.647 -5.181 49.375 184.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2360S 2018-04-24T05:23:31.000+02:00 -18.82198 -18.79903 -18.79414 -18.78092 -18.74454 -10.05155 -9.98005 -9.97462 -9.97200 -9.95257 -9.94327 -9.92492 -9.91962 -9.91427 -9.91111 -9.90699 -9.90576 -9.89122 -1.02930 -0.97904 -0.96110 -0.94808 -0.93892 -0.78163 -0.74568 -0.70131 -0.68849 -0.66768 -0.64780 -0.63002 -0.58905 -0.56849 -0.55482 -0.53001 -0.49441 -0.47276 -0.46228 -0.45111 -0.44804 -0.43549 -0.42881 -0.41902 -0.41666 -0.40287 -0.39742 -0.38800 -0.38310 -0.37519 -0.37085 -0.36227 -0.34911 -0.34668 -0.34574 -0.32949 -0.32587 -0.31413 -0.30942 -0.30191 -0.29766 -0.28950 -0.28843 -0.27345 -0.26198 -0.24767 -0.21636 -0.19725 -0.18575 -0.08680 -0.06363 -0.03322 0.00083 0.02397 0.02973 0.05446 0.08169 0.08803 0.09696 0.10149 0.11218 0.12232 0.12265 0.12922 0.13834 0.14786 0.15566 0.15909 0.16198 0.16794 0.17435 0.17824 0.17965 0.18085 0.18296 0.19333 0.20104 0.20295 0.21372 0.21572 0.22181 0.23730 0.24407 0.24656 0.25530 0.26320 0.26913 0.27943 0.28013 0.29360 0.30162 0.30354 0.30571 0.31804 0.32472 0.33018 0.34300 0.35083 0.36699 0.37338 0.37372 0.37940 0.38570 0.40434 0.40670 0.41538 0.41636 0.42547 0.42893 0.43602 0.44361 0.45323 0.46306 0.47347 0.48905 0.49824 0.50669 0.52159 0.53827 0.55159 0.58178 0.59053 0.59938 0.60850 0.63086 0.63561 0.65748 0.68080 0.70771 0.72970 0.74198 0.75757 0.76057 0.78344 0.79189 0.80235 0.81644 0.82900 0.85409 0.86444 0.86695 0.87408 0.89698 0.90513 0.93696 0.95923 0.96197 0.97243 1.00610 1.01170 1.04259 1.05162 1.06271 1.06596 1.07186 1.09149 1.11222 1.11673 1.12447 1.13538 1.14624 1.16334 1.18184 1.21230 1.21967 1.24308 1.28931 1.30170 1.36803 1.41386 1.46815 1.57896 1.70538 1.73186 1.75699 1.79184 22.29031 22.37852 22.50466 22.51879 22.52791 22.57052 22.58173 22.62189 22.62801 22.66564 22.68918 22.72688 22.79433 41.44220 41.52277 41.54927 41.55730 41.57547 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 O O O O O 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 H H -0.228629 -0.293500 -0.268809 -0.402142 -0.264576 -0.170344 -0.517006 0.073716 0.386135 -0.728995 -0.495719 -0.395047 0.209679 0.197085 0.186508 -0.328124 -0.543040 -0.499526 0.241610 0.291370 0.257644 0.212777 0.228101 0.246854 0.281592 0.275051 0.256374 0.378711 0.251568 0.222988 0.237799 0.251063 0.220337 0.228496 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 O O O O O C C C C C C C C C C C C C -0.228629 -0.293500 -0.268809 -0.023431 -0.264576 0.071266 0.032008 0.073716 0.386135 -0.041262 -0.214128 -0.119997 0.209679 0.197085 0.186508 -0.071750 0.169315 0.200370 0.00000 -1.49052462e-01 1.57927649e+00 9.84841730e-01 2.33314395e+02 -1.90316676e+01 1.61953473e+02 2.84817772e+00 1.10687522e+01 1.08050789e+02 -11.1121 -3.5431 0.0004 0.0007 0.0008 7.7757 19.5449 31.7091 36.9850 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8702 31.6352 36.9202 55.5576 76.4258 82.7460 99.4892 113.2784 143.0232 159.9628 173.9925 206.2231 227.5582 229.2230 250.2265 259.4181 285.1658 300.7207 324.0363 353.1322 381.0961 410.0285 459.3168 466.8684 491.3398 515.6997 545.3131 574.6720 588.7957 627.4833 648.9682 698.4951 713.3328 732.3826 756.3428 839.2218 847.3155 856.5439 881.4127 907.8698 939.4305 962.1452 970.0587 975.7081 1006.5129 1042.0579 1056.1628 1084.3501 1107.2645 1109.6546 1112.8249 1133.9979 1151.0386 1159.3914 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