Gaussian 09 GINC-KIMIK2029 CBGUSER 000235195 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.15809999999988 0 1 AuxInfo=1/0/N:9,10,19,16,17,6,12,15,5,13,8,7,14,11,18,3,4,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:35OOO1O1CCC3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s7;s5;s5;s2s8;s8;s12;s1s13;s11s14;s13;s16;s1s4s17;s2;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8086.inp" -scrdir="/scratch/" chk=000235195.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 000235195 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 16 16 16 16 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 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 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 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 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 16 16 17 17 19 19 19 14 18 11 19 7 18 6 9 10 20 7 21 22 8 11 12 23 24 25 26 27 28 15 13 29 14 16 15 30 17 31 18 32 33 34 35 1.3593 1.4535 1.3593 1.4493 1.2101 1.1974 1.5446 1.5322 1.5325 1.121 1.5094 1.1097 1.11 1.4986 1.421 1.394 1.0937 1.0964 1.0978 1.0954 1.0967 1.0948 1.406 1.4052 1.0944 1.4239 1.4423 1.3947 1.0912 1.3515 1.0935 1.4509 1.092 1.0991 1.0989 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 11 6 6 6 9 9 10 5 5 5 7 7 21 3 3 6 7 7 11 5 5 5 23 23 24 5 5 5 26 26 27 2 2 8 8 8 13 12 12 14 1 1 13 11 11 14 13 13 17 16 16 18 1 1 4 2 2 2 33 33 34 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 19 19 19 18 19 9 10 20 10 20 20 7 21 22 21 22 22 6 8 8 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 8 15 15 13 29 29 14 16 16 13 15 15 14 30 30 17 31 31 18 32 32 4 17 17 33 34 35 34 35 35 121.1012 121.2644 111.0353 109.8843 107.9481 110.8646 108.1822 108.8376 113.3761 109.6595 110.1771 109.3023 109.6124 104.3199 123.9631 121.8991 114.1299 124.4986 116.9003 118.5846 112.3298 111.0648 110.7352 107.1702 108.5006 106.8095 111.9606 110.9723 111.8779 107.015 107.6642 107.084 128.3083 110.4861 121.1709 121.9813 119.4577 118.5603 117.8208 123.9093 118.2691 121.5959 116.569 121.8351 118.591 120.5739 120.8324 120.4451 118.2109 121.3439 122.2385 122.805 114.9565 111.4955 116.3459 132.1585 101.2782 110.4607 110.3272 110.8521 111.0047 112.3891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 14 14 19 19 11 11 11 9 9 9 10 10 10 20 20 20 6 6 6 10 10 10 20 20 20 6 6 6 9 9 9 20 20 20 5 5 21 21 22 22 3 3 6 6 7 7 12 12 7 7 11 11 2 2 8 8 8 8 29 29 12 12 16 16 12 12 14 14 1 1 13 13 13 13 31 31 16 16 32 32 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 14 14 18 18 11 11 19 19 19 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 13 15 4 17 8 15 33 34 35 7 21 22 7 21 22 7 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 3 8 3 8 3 8 11 12 11 12 2 15 2 15 13 29 13 29 14 30 14 30 14 16 14 16 1 15 1 15 17 31 17 31 11 30 11 30 18 32 18 32 1 4 1 4 -0.4325 179.5339 179.8284 -0.1144 8.7787 -173.3734 175.4433 57.9393 -66.9337 69.6545 -167.8779 -53.6039 -167.3293 -44.8617 69.4123 -48.7693 73.6983 -172.0277 58.5271 178.5402 -62.9589 -63.9227 56.0904 174.5913 176.8095 -63.1775 55.3235 -61.0449 179.4528 59.9181 62.0717 -57.4307 -176.9653 -179.0552 61.4424 -58.0922 4.3521 -176.6558 -118.3133 60.6788 127.9204 -53.0876 -71.2972 107.1967 109.6875 -71.8186 -2.3384 -179.9822 179.1912 1.5475 -179.4919 0.223 -0.9054 178.8094 -179.1775 1.4205 -1.1511 179.4469 -0.0979 179.587 -179.8151 -0.1303 -179.5213 0.514 0.7756 -179.189 179.7455 -0.3013 -0.571 179.3822 -179.8619 -0.4616 0.1044 179.5047 0.0323 179.9179 -179.9194 -0.0339 0.3143 -179.6139 -179.5796 0.4923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9375 LenP2D= 30426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.28D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00304 0.00336 0.00341 0.00585 0.01142 0.01360 0.01533 0.01696 0.01780 0.01811 0.01845 0.02033 0.02041 0.02073 0.02085 0.02094 0.02102 0.02214 0.02463 0.03590 0.03859 0.04126 0.04715 0.04890 0.05107 0.05331 0.05434 0.05487 0.05514 0.05542 0.09284 0.10216 0.10703 0.12793 0.15513 0.15700 0.15946 0.15981 0.15997 0.16000 0.16001 0.16004 0.16015 0.16036 0.16077 0.16237 0.16313 0.16611 0.17150 0.20459 0.22160 0.22477 0.22803 0.23348 0.24159 0.24509 0.24855 0.24947 0.25044 0.26075 0.26497 0.28152 0.29414 0.29465 0.31490 0.31674 0.32409 0.32642 0.33077 0.33722 0.33810 0.33944 0.33967 0.34065 0.34128 0.34231 0.34328 0.34410 0.34471 0.34585 0.34640 0.34689 0.36116 0.36547 0.38366 0.38498 0.39528 0.40572 0.41261 0.45201 0.45261 0.47650 0.48903 0.51680 0.53325 0.76658 0.90141 1.04064 RFO step: Lambda=-5.11328925D-07. 1 2 3 0.00219501 0.00000390 0.00000000 0.00000225 0.00000103 0.00000103 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 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 2.63561 2.77558 2.61642 2.78461 2.39763 2.34904 2.92964 2.92396 2.92080 2.09188 2.90643 2.10046 2.09300 2.83316 2.73820 2.68061 2.09337 2.08868 2.08810 2.09289 2.08890 2.09082 2.67721 2.66980 2.06948 2.70691 2.73150 2.64412 2.06414 2.60374 2.07184 2.76287 2.06476 2.07988 2.07966 2.09090 2.12303 2.14577 1.93992 1.92308 1.87306 1.93708 1.88586 1.90299 1.97973 1.89555 1.91970 1.87623 1.92723 1.86081 2.09451 2.11324 2.07343 2.17251 2.05446 2.04554 1.93574 1.93190 1.94345 1.88002 1.89291 1.87752 1.93936 1.93356 1.94561 1.87804 1.88365 1.88096 2.22316 1.96061 2.09910 2.14862 2.07669 2.05665 2.05482 2.16743 2.06085 2.11577 2.05301 2.11407 2.10067 2.07846 2.10324 2.11491 2.07545 2.09283 2.13499 2.13276 2.01543 2.03477 2.01681 2.23160 1.82138 1.92081 1.93377 1.94691 1.92326 1.91621 0.00240 -3.11179 3.13380 -0.00578 -0.43955 2.67500 -2.66035 1.53184 -0.59073 1.20389 -2.99446 -0.96410 -2.92451 -0.83967 1.19069 -0.85468 1.23016 -3.02266 1.06782 -3.12958 -1.04190 -1.07894 1.00685 3.09452 3.11862 -1.07878 1.00890 -1.06607 3.13037 1.03583 1.09037 -0.99637 -3.09092 -3.11747 1.07897 -1.01558 0.46273 -2.74599 -1.63312 1.44134 2.62662 -0.58210 -0.41800 2.56233 2.79147 -0.51139 -0.28052 2.89003 3.02158 -0.09105 -2.92192 0.16527 0.07029 -3.12571 -3.06696 0.03123 0.04975 -3.13524 -0.00690 3.12012 -3.09467 0.03235 3.13132 -0.03863 0.00339 3.11662 -3.13263 0.00934 -0.00566 3.13631 3.13117 0.03360 0.01695 -3.08062 0.00210 -3.14034 -3.13987 0.00087 0.00354 -3.13577 -3.13726 0.00661 0.00001 -0.00002 -0.00004 -0.00002 0.00019 -0.00004 0.00001 -0.00006 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00004 0.00002 0.00004 -0.00001 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00005 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00009 -0.00005 0.00003 -0.00002 0.00002 0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00006 -0.00004 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00008 -0.00005 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00006 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00003 -0.00002 0.00006 -0.00008 0.00006 -0.00009 -0.00001 0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00005 -0.00002 0.00007 -0.00002 0.00003 0.00001 -0.00002 -0.00010 0.00000 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0.00118 0.00104 0.00122 0.00109 0.00104 0.00091 0.00082 0.00068 0.00096 0.00082 -0.00008 -0.00070 0.00006 -0.00056 0.00043 0.00032 0.00029 0.00018 -0.00013 -0.00037 0.00040 0.00016 0.00014 0.00001 0.00025 0.00012 0.00005 -0.00031 0.00017 -0.00019 0.00004 -0.00011 -0.00008 -0.00023 -0.00031 -0.00006 0.00004 0.00029 -0.00015 -0.00015 0.00000 0.00000 0.00028 -0.00041 0.00028 -0.00041 0.00031 -0.00012 0.00025 -0.00001 0.00055 0.00017 0.00037 0.00007 -0.00006 -0.00007 -0.00012 -0.00003 0.00002 -0.00055 0.00005 -0.00006 -0.00003 0.00001 0.00012 -0.00005 0.00003 0.00004 0.00025 -0.00007 0.00007 0.00002 0.00005 -0.00007 0.00000 0.00006 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00006 -0.00005 0.00075 0.00014 0.00017 -0.00048 -0.00008 0.00003 0.00020 -0.00022 -0.00057 0.00026 0.00039 0.00008 0.00007 -0.00015 -0.00037 0.00056 0.00026 -0.00009 -0.00015 0.00012 -0.00011 0.00018 0.00019 -0.00009 -0.00029 0.00015 -0.00014 -0.00011 0.00010 0.00002 -0.00002 0.00059 -0.00063 0.00002 0.00023 -0.00030 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0.00066 0.00053 0.00072 0.00078 0.00065 0.00084 0.00229 0.00280 0.00293 0.00344 0.00240 0.00291 0.00077 0.00075 0.00025 0.00023 -0.00084 -0.00040 -0.00082 -0.00038 0.00017 0.00043 0.00017 0.00044 0.00070 0.00051 0.00034 0.00014 0.00008 -0.00083 -0.00017 -0.00109 0.00006 -0.00015 0.00092 0.00072 0.00053 0.00007 -0.00039 -0.00085 -0.00027 -0.00006 -0.00006 0.00014 -0.00149 -0.00124 -0.00102 -0.00077 0.00268 -0.00426 0.00245 -0.00450 2.63591 2.77550 2.61668 2.78462 2.39815 2.34921 2.92997 2.92401 2.92081 2.09179 2.90634 2.10044 2.09300 2.83251 2.73825 2.68055 2.09334 2.08869 2.08825 2.09286 2.08893 2.09086 2.67745 2.66974 2.06956 2.70695 2.73155 2.64408 2.06414 2.60381 2.07181 2.76288 2.06479 2.07988 2.07965 2.09087 2.12298 2.14637 1.93990 1.92335 1.87258 1.93707 1.88584 1.90323 1.97932 1.89502 1.91992 1.87663 1.92737 1.86099 2.09431 2.11291 2.07400 2.17271 2.05438 2.04542 1.93583 1.93181 1.94363 1.88022 1.89277 1.87727 1.93952 1.93345 1.94550 1.87812 1.88367 1.88092 2.22366 1.96011 2.09909 2.14881 2.07641 2.05674 2.05476 2.16740 2.06093 2.11571 2.05306 2.11407 2.10066 2.07832 2.10338 2.11479 2.07551 2.09288 2.13507 2.13273 2.01538 2.03497 2.01684 2.23136 1.82127 1.92070 1.93388 1.94711 1.92314 1.91622 0.00281 -3.11118 3.13779 -0.00792 -0.43663 2.67751 -2.66215 1.52991 -0.59268 1.20279 -2.99567 -0.96526 -2.92545 -0.84072 1.18968 -0.85546 1.22927 -3.02351 1.06801 -3.12914 -1.04171 -1.07907 1.00696 3.09439 3.11821 -1.07894 1.00849 -1.06557 3.13074 1.03638 1.09103 -0.99585 -3.09021 -3.11669 1.07962 -1.01474 0.46502 -2.74319 -1.63019 1.44478 2.62902 -0.57919 -0.41722 2.56308 2.79172 -0.51116 -0.28136 2.88964 3.02076 -0.09142 -2.92175 0.16570 0.07047 -3.12527 -3.06626 0.03174 0.05009 -3.13510 -0.00682 3.11928 -3.09484 0.03126 3.13138 -0.03878 0.00431 3.11734 -3.13210 0.00941 -0.00605 3.13546 3.13091 0.03354 0.01689 -3.08048 0.00061 -3.14158 -3.14089 0.00010 0.00622 -3.14004 -3.13481 0.00212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000029 0.007885 0.002195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.478535e-06 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 16 16 17 17 19 19 19 14 18 11 19 7 18 6 9 10 20 7 21 22 8 11 12 23 24 25 26 27 28 15 13 29 14 16 15 30 17 31 18 32 33 34 35 1.3947 1.4688 1.3846 1.4736 1.2688 1.2431 1.5503 1.5473 1.5456 1.107 1.538 1.1115 1.1076 1.4992 1.449 1.4185 1.1078 1.1053 1.105 1.1075 1.1054 1.1064 1.4167 1.4128 1.0951 1.4324 1.4454 1.3992 1.0923 1.3778 1.0964 1.462 1.0926 1.1006 1.1005 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 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 14 11 6 6 6 9 9 10 5 5 5 7 7 21 3 3 6 7 7 11 5 5 5 23 23 24 5 5 5 26 26 27 2 2 8 8 8 13 12 12 14 1 1 13 11 11 14 13 13 17 16 16 18 1 1 4 2 2 2 33 33 34 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 19 19 19 18 19 9 10 20 10 20 20 7 21 22 21 22 22 6 8 8 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 8 15 15 13 29 29 14 16 16 13 15 15 14 30 30 17 31 31 18 32 32 4 17 17 33 34 35 34 35 35 121.6405 122.9438 111.1492 110.1846 107.3182 110.9864 108.0517 109.033 113.4302 108.6068 109.9906 107.4998 110.4221 106.6165 120.0068 121.08 118.7989 124.4755 117.7117 117.2011 110.9099 110.6896 111.3515 107.7174 108.4557 107.5738 111.1169 110.7847 111.4752 107.6036 107.9252 107.7708 127.3778 112.3345 120.2698 123.107 118.9853 117.8374 117.7328 124.1844 118.0777 121.2248 117.6289 121.1273 120.3593 119.0868 120.5067 121.1751 118.9144 119.9104 122.3258 122.1984 115.4758 116.5838 115.5548 127.8613 104.3575 110.054 110.7968 111.5495 110.1946 109.7905 -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 = 0.0001|-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 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 18 18 14 14 19 19 11 11 11 9 9 9 10 10 10 20 20 20 6 6 6 10 10 10 20 20 20 6 6 6 9 9 9 20 20 20 5 5 21 21 22 22 3 3 6 6 7 7 12 12 7 7 11 11 2 2 8 8 8 8 29 29 12 12 16 16 12 12 14 14 1 1 13 13 13 13 31 31 16 16 32 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 14 14 18 18 11 11 19 19 19 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 13 15 4 17 8 15 33 34 35 7 21 22 7 21 22 7 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 3 8 3 8 3 8 11 12 11 12 2 15 2 15 13 29 13 29 14 30 14 30 14 16 14 16 1 15 1 15 17 31 17 31 11 30 11 30 18 32 18 32 1 4 1 0.1376 -178.2924 179.5534 -0.3312 -25.1845 153.2661 -152.4268 87.7679 -33.8464 68.9778 -171.5697 -55.2387 -167.5621 -48.1097 68.2213 -48.9693 70.4831 -173.1859 61.1819 -179.3115 -59.6966 -61.8185 57.6881 177.303 178.684 -61.8093 57.8056 -61.0814 179.3572 59.3484 62.4734 -57.088 -177.0968 -178.6181 61.8205 -58.1883 26.5123 -157.3337 -93.571 82.583 150.4944 -33.3517 -23.9494 146.8107 159.9394 -29.3004 -16.0727 165.5867 173.1241 -5.2165 -167.4135 9.469 4.0276 -179.0899 -175.7238 1.7895 2.8506 -179.6361 -0.3955 178.7695 -177.3117 1.8533 179.4114 -2.2136 0.1942 178.5693 -179.4865 0.535 -0.3242 179.6974 179.4029 1.9251 0.9713 -176.5065 0.1203 -179.9283 -179.9014 0.05 0.2026 -179.6666 -179.7519 -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 = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 0 244.15809999999988 AuxInfo=1/0/N:9,10,19,16,17,6,12,15,5,13,8,7,14,11,18,3,4,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:35OOO1O1CCC3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s7;s5;s5;s2s8;s8;s12;s1s13;s11s14;s13;s16;s1s4s17;s2;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.612241 0.000000 6.393785 3.474574 0.000000 2.195944 6.800833 8.416784 0.000000 7.935260 5.119429 2.830187 9.864477 0.000000 6.421461 4.064773 2.404840 8.337131 1.544613 0.000000 5.665003 3.117316 1.210075 7.677945 2.552274 1.509382 0.000000 4.167728 2.502352 2.372042 6.205833 3.902795 2.524566 1.498597 0.000000 8.498200 4.911860 3.132805 10.560737 1.532198 2.536226 3.137143 4.468867 0.000000 8.803369 6.364324 4.315603 10.599573 1.532488 2.518839 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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 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 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 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|35 H 1S|2S 1.13236 0.85923 0.95452 0.89023 1.02425 1.19289 1.22418 0.14420 0.37033 0.43887 1.13226 0.85939 0.94403 0.88181 1.05599 1.14391 1.25977 0.19831 0.31739 0.43692 1.13245 0.85918 0.97301 0.86194 1.28354 1.08073 1.04054 0.35770 0.31164 0.25926 1.13245 0.85919 0.97768 0.82759 1.10793 1.23675 1.06549 0.20795 0.38831 0.35186 1.17432 0.81420 0.72393 0.53660 0.83962 0.86324 0.91196 0.02932 -0.01227 0.11782 1.17427 0.81407 0.72712 0.64201 0.89069 0.89752 0.89853 0.09258 0.17963 0.21085 1.17454 0.81358 0.78965 0.38416 0.91607 0.79322 0.78707 0.08611 0.11738 0.10621 1.17420 0.81382 0.74403 0.40394 0.91458 0.89206 0.85234 -0.06860 -0.12987 0.16582 1.17422 0.81431 0.72529 0.69030 0.91592 0.89351 0.91457 0.22055 0.17439 0.21369 1.17423 0.81428 0.72562 0.69369 0.91967 0.88890 0.91181 0.22977 0.16784 0.20363 1.17442 0.81377 0.77414 0.34551 0.91861 0.81447 0.81583 -0.05706 0.05410 0.16431 1.17433 0.81389 0.74826 0.58792 0.92464 0.90551 0.80183 0.14550 0.20882 0.23207 1.17421 0.81391 0.74735 0.40772 0.92697 0.88905 0.84569 -0.18575 -0.12615 0.13366 1.17437 0.81376 0.77444 0.32125 0.78905 0.94322 0.83306 -0.01190 0.01272 0.14694 1.17425 0.81401 0.74403 0.56986 0.90403 0.91959 0.83901 0.14147 0.18283 0.23172 1.17441 0.81395 0.76207 0.50954 0.94489 0.89962 0.76774 0.03149 0.15084 0.20787 1.17428 0.81415 0.74996 0.51656 0.94544 0.88599 0.82468 0.03308 0.16287 0.21901 1.17455 0.81387 0.80401 0.22907 0.84753 0.84041 0.79850 0.06314 0.17051 0.16017 1.17432 0.81420 0.75085 0.70409 0.69270 0.96935 0.99147 0.05040 0.20600 0.19802 0.50920 0.26734 0.50714 0.24172 0.50649 0.23607 0.51558 0.28375 0.51429 0.26241 0.51421 0.23471 0.51470 0.27483 0.51446 0.25923 0.51603 0.26876 0.51608 0.23877 0.50537 0.19905 0.51518 0.23454 0.50905 0.23813 0.51413 0.24414 0.50999 0.22220 0.52024 0.24689 5.8060 2.8875 -0.2230 6.4882 -138.6316 -101.3719 -114.1614 -6.5107 -11.9679 5.3694 -20.5766 16.6831 3.8935 -6.5107 -11.9679 5.3694 191.5672 -23.3812 35.0501 -13.9111 18.0687 26.8940 -16.8372 -3.0234 22.5283 -0.1167 -8083.5148 -1382.3759 -441.0252 -16.1968 45.6468 -37.7028 -55.1802 223.0279 -100.1644 -1293.3699 -1233.5918 -311.6079 15.4005 52.0519 14.8175 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 0 244.15809999999988 AuxInfo=1/0/N:9,10,19,16,17,6,12,15,5,13,8,7,14,11,18,3,4,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:35OOO1O1CCC3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s7;s5;s5;s2s8;s8;s12;s1s13;s11s14;s13;s16;s1s4s17;s2;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.711757 0.000000 6.432466 3.071475 0.000000 2.310106 7.016700 8.616915 0.000000 8.095160 5.423067 2.865649 10.052239 0.000000 6.629821 4.604508 2.434555 8.530026 1.550301 0.000000 5.726552 3.157973 1.268770 7.825092 2.581694 1.538016 0.000000 4.249433 2.540153 2.412771 6.377841 3.933700 2.614356 1.499243 0.000000 8.447515 5.292691 3.338714 10.487298 1.547294 2.555091 3.164166 4.339636 0.000000 9.102466 6.899341 4.320038 10.882328 1.545620 2.538890 3.918970 5.146661 2.548743 0.000000 3.697433 1.384551 3.013701 5.990151 5.098139 3.953957 2.608965 1.448994 5.240019 6.438270 0.000000 3.725760 3.766954 3.599955 5.556141 4.502711 2.974962 2.497568 1.418515 5.113021 5.391974 2.447631 0.000000 2.463413 4.228813 4.801596 4.146837 5.913449 4.384228 3.816426 2.489469 6.461399 6.761321 2.855812 1.412798 0.000000 1.394706 3.633795 5.079771 3.589550 6.712110 5.264014 4.335091 2.855303 7.077930 7.760153 2.443085 2.435437 1.432434 0.000000 2.390182 2.326992 4.359364 4.699593 6.377036 5.096290 3.876173 2.485200 6.563788 7.624763 1.416720 2.814079 2.466140 1.399210 0.000000 2.836980 5.668109 6.065152 3.657318 6.820129 5.277870 5.011921 3.831572 7.477022 7.421642 4.299731 2.525883 1.445447 2.467840 3.762778 0.000000 2.479430 6.410479 7.226248 2.431802 8.169653 6.625444 6.242895 4.948617 8.770592 8.798196 5.113428 3.772028 2.459610 2.834180 4.232870 1.377840 0.000000 1.468776 6.075769 7.464809 1.243059 8.818227 7.291952 6.625962 5.195895 9.285167 9.640199 4.942146 4.319365 2.907891 2.500351 3.757436 2.488058 1.462048 0.000000 6.044896 1.473552 2.805221 8.340057 4.806288 4.385054 3.121889 3.110538 4.348009 6.328829 2.511441 4.475351 5.238871 4.888956 3.682750 6.666298 7.550444 7.354290 0.000000 8.408684 5.420738 2.518657 10.433294 1.106973 2.156510 2.712430 4.200609 2.163566 2.174917 5.242947 4.931869 6.330761 7.021048 6.569466 7.313821 8.640543 9.211241 4.786487 0.000000 6.711499 5.255298 2.959712 8.460409 2.176820 1.111517 2.151531 3.036720 3.502435 2.668068 4.444619 3.035359 4.367384 5.403392 5.437417 5.061497 6.422929 7.222440 5.241689 2.544709 0.000000 6.406730 4.846082 3.289073 8.196157 2.191836 1.107567 2.186546 2.744158 2.763911 2.851333 4.076522 2.798928 4.117866 5.092782 5.076610 4.887463 6.228284 6.965154 4.664508 3.079795 1.779399 0.000000 8.348214 5.594937 4.067025 10.284993 2.201075 2.824704 3.591787 4.495017 1.107763 2.823814 5.418875 5.075250 6.348021 7.026789 6.632400 7.260010 8.530746 9.097109 4.722813 3.095244 3.788430 2.577523 0.000000 9.533029 6.162195 4.106903 11.588757 2.196409 3.519276 4.146896 5.396350 1.105283 2.786273 6.241862 6.199289 7.557966 8.160574 7.594745 8.565529 9.867793 10.387195 5.077980 2.520080 4.346630 3.790076 1.787179 0.000000 7.985077 4.400660 2.805773 10.127161 2.204555 2.818308 2.846237 3.923103 1.104975 3.517730 4.566494 4.939218 6.223328 6.627590 5.929556 7.386345 8.613290 8.959344 3.322888 2.503753 3.858462 3.106213 1.795301 1.783292 0.000000 9.031001 7.187688 4.934290 10.697513 2.202030 2.806944 4.294552 5.304164 2.831737 1.107509 6.624662 5.362197 6.659615 7.735218 7.719737 7.194288 8.553852 9.467654 6.656892 3.104831 2.994260 2.672403 2.656017 3.170148 3.854815 0.000000 10.121973 7.596520 4.946539 11.949683 2.196227 3.508198 4.753592 6.069384 2.782602 1.105399 7.284241 6.433118 7.817730 8.763072 8.534947 8.516677 9.892225 10.707774 6.861577 2.535059 3.705342 3.852538 3.153639 2.562585 3.794052 1.785770 0.000000 9.142619 7.284264 4.561668 10.824018 2.205724 2.797858 4.161407 5.346647 3.520273 1.106414 6.703854 5.429701 6.753235 7.834744 7.815472 7.294652 8.666297 9.586474 6.885230 2.522518 2.464045 3.244012 3.850903 3.797442 4.378949 1.790252 1.786791 0.000000 4.609472 4.687967 3.868430 6.196032 4.096622 2.562778 2.678500 2.171871 4.907860 4.712942 3.444928 1.095119 2.154122 3.422026 3.908840 2.745964 4.115210 4.956057 5.196000 4.627055 2.368855 2.294101 4.819784 5.959971 4.974017 4.607155 5.799577 4.644067 0.000000 2.617370 2.495516 5.062841 4.798050 7.263447 6.068862 4.762665 3.469674 7.329958 8.578136 2.169049 3.905856 3.457091 2.168549 1.092297 4.634731 4.865467 4.084626 3.899142 7.396315 6.461246 6.073266 7.420973 8.318396 6.588966 8.698994 9.444435 8.808531 5.000785 0.000000 3.933261 6.334570 6.255208 4.568185 6.578047 5.077948 5.128769 4.191494 7.350242 6.960874 4.954272 2.777232 2.196315 3.459089 4.653822 1.096369 2.146392 3.478796 7.184562 7.135908 4.719438 4.629467 7.089454 8.406051 7.422409 6.661229 8.065056 6.751843 2.544384 5.601062 0.000000 3.453296 7.498041 8.189659 2.694962 8.946385 7.412554 7.170996 5.943269 9.601042 9.439680 6.190885 4.686635 3.464974 3.925901 5.324135 2.167176 1.092625 2.169252 8.616794 9.453457 7.122939 6.967502 9.311673 10.688370 9.522227 9.131629 10.542227 9.245726 4.856698 5.929750 2.506880 0.000000 6.550658 2.046233 3.834990 8.813757 5.773990 5.452990 4.221921 4.127047 5.139856 7.289594 3.306118 5.447374 6.072298 5.536209 4.236828 7.495679 8.270621 7.923067 1.100626 5.731709 6.334855 5.682799 5.475672 5.754022 4.062181 7.602524 7.746462 7.901712 6.223016 4.185031 8.088967 9.347182 0.000000 6.681053 2.120054 2.159219 8.987451 4.345151 4.138641 2.891020 3.325224 4.024507 5.889916 3.017502 4.742494 5.668958 5.459780 4.307628 7.087341 8.060121 7.958830 1.100509 4.099467 4.932071 4.659295 4.640807 4.641511 3.010259 6.386430 6.339086 6.392117 5.334722 4.607253 7.516078 9.114009 1.819970 0.000000 6.121882 2.133865 2.938788 8.358334 4.280629 3.885356 2.903492 2.943490 3.637024 5.732056 2.698999 4.193041 5.056149 4.912952 3.896111 6.416237 7.376317 7.322960 1.106457 4.495440 4.862595 3.961227 3.818646 4.436225 2.670465 5.917480 6.278936 6.394051 4.796753 4.282020 6.835952 8.403560 1.810087 1.805526 0.000000 0.7270365 0.1854769 0.1533093 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9329 LenP2D= 30150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.00D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -880.540310430016 -880.659562661316 -0.119252231300 -880.727421049539 -0.067858388223 -880.242045012623 0.485376036916 -880.900272946552 -0.658227933929 -880.928010999779 -0.027738053226 -880.936539114220 -0.008528114441 -880.937104960504 -0.000565846285 -880.937122360836 -0.000017400332 -880.937133450044 -0.000011089208 -880.937140203385 -0.000006753341 -880.937140343287 -0.000000139901 -880.937140414303 -0.000000071016 -880.937140500461 -0.000000086158 -880.937140514594 -0.000000014134 -880.937140514963 -0.000000000368 -880.937140515025 -0.000000000062 -880.937140515027 -0.000000000002 -880.937140515 18 8.778545889093e+02 -4.839064772145e+03 1.688605886514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28424538e+00 1.13601064e+00 -8.77168531e-02 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 8 8 8 8 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 1 1 -0.003211889 -0.001859644 -0.001167190 0.005109448 -0.012229707 -0.006091689 0.038855742 -0.036747181 0.055192529 -0.080192965 -0.000265583 -0.009345776 -0.001354678 0.004003543 0.005745508 0.012413034 0.008716972 -0.002151790 -0.034736930 0.034135012 -0.045107238 0.002021543 -0.003506961 -0.000206548 0.002799651 -0.005062719 0.006551978 0.003619181 0.001760966 0.001707377 -0.016235015 0.000924725 -0.000640385 -0.001402418 0.008797909 0.000435717 -0.002182520 0.003522919 0.002868227 0.014679231 -0.005396045 -0.001491399 -0.003833173 0.007510784 0.003832730 0.024591532 -0.000547947 0.002586201 -0.026848721 0.006050707 0.000211409 0.050144096 -0.000718592 0.005354534 -0.001655508 -0.016614977 -0.001995484 -0.001515466 -0.001093721 -0.007386787 -0.002308324 -0.000414943 0.001080429 -0.001359364 -0.001126178 0.000399531 -0.002653309 0.000450751 -0.009085431 0.005894332 0.001273661 0.000759184 -0.000930447 -0.003476787 0.001679707 -0.002174928 -0.001231003 -0.007387891 0.006001162 -0.000019765 0.000979841 -0.003887215 0.006194744 0.002811782 0.000813847 0.001489271 0.000655840 0.000781923 -0.000015566 -0.000121930 -0.000545187 0.001997083 0.000891793 -0.000051832 0.000908340 0.000307502 0.008016627 -0.000122273 -0.000195613 0.004092915 -0.000171193 0.000222646 0.007245623 0.002883396 -0.001899315 0.080192965 0.014761559 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -880.959767008457 -880.959795761220 -0.000028752762 -880.959793159057 0.000002602163 -880.959796191070 -0.000003032013 -880.959796237146 -0.000000046076 -880.959796258067 -0.000000020921 -880.959796262951 -0.000000004884 -880.959796263172 -0.000000000221 -880.959796263187 -0.000000000014 -880.959796263212 -0.000000000026 -880.959796263 10 8.767375600676e+02 -4.794816070776e+03 1.667208938362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 -18.829849 -18.814169 -18.767462 -18.767211 -10.040964 -10.005369 -10.004886 -10.001640 -9.955757 -9.955581 -9.949373 -9.947377 -9.946005 -9.940307 -9.927769 -9.916982 -9.913725 -9.891477 -9.889897 -1.021209 -0.991235 -0.961990 -0.957065 -0.815900 -0.769110 -0.745965 -0.723969 -0.711451 -0.662627 -0.653650 -0.621945 -0.612892 -0.597005 -0.586675 -0.546284 -0.518837 -0.503617 -0.481649 -0.475105 -0.460311 -0.436719 -0.431465 -0.423449 -0.422021 -0.418433 -0.415838 -0.404447 -0.393561 -0.387714 -0.382763 -0.374966 -0.371073 -0.366106 -0.354592 -0.348386 -0.341778 -0.329273 -0.324366 -0.320078 -0.311637 -0.303008 -0.297240 -0.289699 -0.288253 -0.269090 -0.240091 -0.234326 -0.218123 -0.214744 -0.114143 -0.102734 -0.050950 -0.035901 0.016594 0.033058 0.047287 0.061612 0.069824 0.086262 0.092218 0.097165 0.105639 0.112246 0.115681 0.122103 0.133975 0.135534 0.137698 0.145096 0.152609 0.154927 0.158310 0.164264 0.172311 0.175333 0.181367 0.191685 0.194814 0.198973 0.203399 0.212126 0.218192 0.223653 0.228258 0.235040 0.240628 0.256007 0.257297 0.260559 0.275218 0.277011 0.283902 0.290335 0.291066 0.300138 0.308256 0.312437 0.320704 0.324121 0.329975 0.340578 0.343788 0.346069 0.351342 0.357153 0.365644 0.372007 0.372500 0.379447 0.387864 0.392510 0.402856 0.412436 0.416557 0.418552 0.441522 0.445493 0.457367 0.459630 0.476488 0.483149 0.495234 0.505668 0.510647 0.526818 0.536554 0.558422 0.563238 0.592024 0.600023 0.607027 0.620285 0.631509 0.674151 0.703662 0.722946 0.732491 0.754934 0.764516 0.770926 0.800209 0.813324 0.815338 0.838623 0.849232 0.863267 0.878151 0.885649 0.893974 0.908198 0.939670 0.947284 0.954653 0.970850 0.986372 0.992012 1.015198 1.028920 1.047152 1.052889 1.061171 1.075091 1.077804 1.093577 1.116106 1.119544 1.144867 1.153939 1.168667 1.169894 1.207048 1.216533 1.242798 1.260611 1.287910 1.344861 1.372192 1.382212 1.425197 1.657347 1.689061 1.724969 1.767708 22.253783 22.413742 22.473850 22.502334 22.510708 22.526760 22.562883 22.595125 22.631973 22.635335 22.657523 22.670221 22.698582 22.709591 22.770740 41.498973 41.533326 41.544134 41.554871 29.114909 29.116184 29.116699 29.116569 15.957253 15.955882 15.956701 15.954393 15.954410 15.957996 15.952249 15.952974 15.953229 15.954414 15.952283 15.955394 15.959638 15.957017 15.957022 2.506299 2.541005 2.632402 2.738707 1.622913 1.628249 1.435736 1.663953 1.764046 1.639402 1.562819 1.341766 1.790911 1.704598 1.486407 1.649465 1.651302 1.362123 1.455050 1.538159 1.559874 1.318180 1.120609 1.481454 1.265780 1.332210 1.388611 1.486360 1.155010 1.469761 1.679236 1.597110 1.930579 1.254938 1.815791 1.161614 1.257159 1.395691 1.507048 1.683811 2.131342 1.329290 1.377033 1.217947 1.946406 1.606427 2.444894 1.849522 2.043845 2.050720 1.754946 1.964245 1.660840 1.893330 2.057671 2.112765 2.273632 1.153763 1.348327 1.127601 1.869139 1.521744 1.309871 1.183264 1.512482 1.440748 1.208669 1.335632 1.204321 1.495675 1.418236 1.399449 1.301427 1.389656 1.362083 1.428573 1.354686 1.281863 1.370856 1.371130 1.642156 1.496605 1.441264 1.837429 1.669537 1.288186 1.765509 1.404587 1.493071 1.682977 1.573905 1.467862 1.608898 1.543653 1.633820 1.525161 1.538188 1.573283 1.941714 1.384466 2.004678 1.459670 1.923477 1.633473 1.786668 1.894675 1.878458 1.971516 1.867985 1.680034 1.816167 2.356366 1.935579 1.818851 1.740811 2.044519 2.172637 2.234632 2.420509 2.130689 2.220040 2.247306 1.940891 2.585859 2.660744 1.640425 2.178904 2.390525 2.245726 3.467469 2.223697 2.018875 2.841086 2.219578 2.461971 2.336027 2.384164 2.590039 2.279319 2.279435 2.345230 2.556037 2.688343 2.551319 2.724228 2.667154 2.702197 2.889073 2.677140 2.849975 2.830546 2.889743 2.898350 2.992401 2.907416 2.812404 2.892375 2.943842 2.701760 2.760013 2.765345 2.793450 2.887339 2.863470 2.823213 2.713492 2.593327 2.704349 2.761302 2.916208 2.670318 2.879318 2.793114 3.082946 2.621699 2.763244 2.798362 2.817044 2.903748 2.900552 5.165700 5.219428 5.369051 5.413908 57.409267 57.408259 57.406510 57.397767 57.402299 57.406078 57.407040 57.404302 57.397546 57.395965 57.389917 57.382975 57.390462 57.399060 57.385819 105.846561 105.843658 105.840845 105.842101 8.767375600676D+02 PT4373S 2017-12-17T20:13:03.000+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 O O O O 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 H H -0.231079 -0.229775 -0.159980 -0.155185 0.001269 -0.527279 0.032008 0.237690 -0.736746 -0.729435 0.181901 -0.542762 0.373355 0.203088 -0.520803 -0.262427 -0.326035 0.098247 -0.551398 0.223463 0.251145 0.257446 0.200674 0.223306 0.251080 0.210469 0.226314 0.215210 0.245154 0.295583 0.250276 0.252815 0.241729 0.267817 0.232865 0.00000 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0.34379 0.34607 0.35134 0.35715 0.36564 0.37201 0.37250 0.37945 0.38786 0.39251 0.40286 0.41244 0.41656 0.41855 0.44152 0.44549 0.45737 0.45963 0.47649 0.48315 0.49523 0.50567 0.51065 0.52682 0.53655 0.55842 0.56324 0.59202 0.60002 0.60703 0.62029 0.63151 0.67415 0.70366 0.72295 0.73249 0.75493 0.76452 0.77093 0.80021 0.81332 0.81534 0.83862 0.84923 0.86327 0.87815 0.88565 0.89397 0.90820 0.93967 0.94728 0.95465 0.97085 0.98637 0.99201 1.01520 1.02892 1.04715 1.05289 1.06117 1.07509 1.07780 1.09358 1.11611 1.11954 1.14487 1.15394 1.16867 1.16989 1.20705 1.21653 1.24280 1.26061 1.28791 1.34486 1.37219 1.38221 1.42520 1.65735 1.68906 1.72497 1.76771 22.25378 22.41374 22.47385 22.50233 22.51071 22.52676 22.56288 22.59513 22.63197 22.63534 22.65752 22.67022 22.69858 22.70959 22.77074 41.49897 41.53333 41.54413 41.55487 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 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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 35 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 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 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|35 H 1S|2S 1.13240 0.85924 0.95461 0.90019 1.00823 1.18271 1.22564 0.16334 0.35609 0.45753 1.13229 0.85942 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0.407256 0.190981 -0.524506 -0.267704 -0.313051 0.120375 -0.520792 0.238760 0.230929 0.229018 0.200152 0.219993 0.228875 0.204458 0.222570 0.212800 0.259546 0.294009 0.248793 0.255289 0.237201 0.283845 0.213487 0.00000 2.06685803e+00 1.32750792e+00 -8.41927081e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2534 3.3742 -2.1400 6.6002 -142.6094 -100.5880 -114.4302 -5.6803 -4.8832 5.3582 -23.4002 18.6212 4.7790 -5.6803 -4.8832 5.3582 206.0869 -4.2340 22.8697 -18.7574 25.7236 -7.9834 -14.1067 -3.3351 -2.1854 11.0564 -8265.1198 -1668.1120 -315.8772 -76.9599 185.4871 -128.4474 34.8775 199.9212 -7.9878 -1354.8361 -1223.7400 -353.0129 24.8066 49.6000 10.6112 0 -880.9597963 5.471E-9 5.98E-5 -17.3974838,13.844411,3.5530728,-4.2231762,-3.6305579,3.9836684 C01 [X(C15H16O4)] 2.066858 1.3275079 -0.8419271 @ -0.000001698 0.000056474 0.000055365 -0.000027368 0.000058022 -0.000089180 0.000101479 -0.000107121 0.000134712 0.000032154 0.000032797 0.000136967 0.000120326 0.000047133 -0.000032884 -0.000109090 -0.000021567 -0.000027421 -0.000116692 0.000095901 -0.000187120 0.000071414 -0.000021675 0.000012270 -0.000048152 0.000075132 0.000043905 -0.000016797 -0.000012535 -0.000034161 0.000088426 -0.000038834 0.000031239 -0.000088266 0.000025445 0.000006328 0.000039065 0.000004229 -0.000020922 0.000052302 -0.000031747 0.000080058 -0.000076184 -0.000006594 0.000003687 -0.000055396 0.000032025 0.000013298 0.000050896 0.000021066 0.000106618 -0.000061095 -0.000088327 -0.000329020 -0.000000776 0.000007041 0.000028836 -0.000041405 -0.000016257 0.000010075 0.000063313 -0.000001151 0.000034941 0.000004399 0.000010718 0.000022097 -0.000006259 -0.000022124 -0.000001114 0.000002585 -0.000009551 0.000011408 -0.000013592 -0.000041164 -0.000011497 0.000006876 0.000007490 0.000006176 0.000005404 0.000005670 -0.000007225 0.000005716 0.000002686 -0.000002435 0.000015717 -0.000015235 -0.000015735 0.000008178 0.000004943 0.000009182 0.000015198 -0.000013037 -0.000019410 -0.000011922 -0.000002544 0.000015957 0.000006019 -0.000011740 -0.000000531 -0.000005276 0.000001134 0.000000107 -0.000009501 -0.000026705 0.000015429 244.15809999999988 AuxInfo=1/0/N:9,10,19,16,17,6,12,15,5,13,8,7,14,11,18,3,4,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:35OOO1O1CCC3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s7;s5;s5;s2s8;s8;s12;s1s13;s11s14;s13;s16;s1s4s17;s2;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000235195 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:9,10,19,16,17,6,12,15,5,13,8,7,14,11,18,3,4,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:35OOO1O1CCC3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s7;s5;s5;s2s8;s8;s12;s1s13;s11s14;s13;s16;s1s4s17;s2;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3807.inp" -scrdir="/scratch/" chk=000235195-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 000235195 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 16 16 16 16 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 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 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 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 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| 0.000317 0.000060 0.053595 0.016424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.982507e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1369.9097675121 222 520 222 69 69 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 35 35 35 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 0 244.15809999999988 AuxInfo=1/0/N:9,10,19,16,17,6,12,15,5,13,8,7,14,11,18,3,4,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:35OOO1O1CCC3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s7;s5;s5;s2s8;s8;s12;s1s13;s11s14;s13;s16;s1s4s17;s2;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.711757 0.000000 6.432467 3.071475 0.000000 2.310106 7.016700 8.616914 0.000000 8.095160 5.423067 2.865649 10.052239 0.000000 6.629821 4.604508 2.434556 8.530026 1.550301 0.000000 5.726553 3.157973 1.268770 7.825092 2.581694 1.538016 0.000000 4.249434 2.540153 2.412770 6.377841 3.933699 2.614356 1.499243 0.000000 8.447516 5.292691 3.338714 10.487299 1.547294 2.555091 3.164166 4.339636 0.000000 9.102466 6.899341 4.320039 10.882328 1.545621 2.538890 3.918971 5.146662 2.548743 0.000000 3.697433 1.384552 3.013701 5.990150 5.098139 3.953957 2.608965 1.448994 5.240020 6.438271 0.000000 3.725761 3.766954 3.599955 5.556141 4.502711 2.974962 2.497568 1.418516 5.113021 5.391974 2.447631 0.000000 2.463413 4.228813 4.801596 4.146837 5.913449 4.384227 3.816426 2.489470 6.461399 6.761322 2.855812 1.412798 0.000000 1.394706 3.633795 5.079771 3.589550 6.712110 5.264013 4.335090 2.855303 7.077930 7.760153 2.443085 2.435437 1.432434 0.000000 2.390182 2.326991 4.359364 4.699593 6.377036 5.096290 3.876173 2.485200 6.563788 7.624763 1.416720 2.814079 2.466140 1.399210 0.000000 2.836980 5.668109 6.065153 3.657318 6.820129 5.277870 5.011921 3.831573 7.477023 7.421642 4.299731 2.525884 1.445447 2.467840 3.762778 0.000000 2.479430 6.410479 7.226248 2.431802 8.169654 6.625445 6.242896 4.948618 8.770593 8.798196 5.113427 3.772028 2.459610 2.834179 4.232870 1.377841 0.000000 1.468776 6.075769 7.464808 1.243060 8.818227 7.291951 6.625961 5.195895 9.285168 9.640199 4.942145 4.319365 2.907890 2.500351 3.757436 2.488058 1.462047 0.000000 6.044896 1.473552 2.805221 8.340056 4.806288 4.385053 3.121889 3.110537 4.348008 6.328829 2.511441 4.475350 5.238871 4.888956 3.682750 6.666298 7.550443 7.354289 0.000000 8.408685 5.420738 2.518658 10.433295 1.106972 2.156511 2.712430 4.200609 2.163566 2.174917 5.242948 4.931870 6.330761 7.021048 6.569466 7.313822 8.640544 9.211242 4.786487 0.000000 6.711500 5.255298 2.959713 8.460408 2.176820 1.111517 2.151531 3.036720 3.502435 2.668068 4.444619 3.035359 4.367384 5.403391 5.437417 5.061497 6.422929 7.222440 5.241689 2.544710 0.000000 6.406731 4.846082 3.289074 8.196157 2.191837 1.107567 2.186546 2.744158 2.763911 2.851333 4.076522 2.798928 4.117866 5.092782 5.076610 4.887463 6.228285 6.965154 4.664507 3.079795 1.779399 0.000000 8.348215 5.594938 4.067026 10.284993 2.201076 2.824704 3.591788 4.495017 1.107764 2.823814 5.418876 5.075250 6.348021 7.026790 6.632400 7.260011 8.530747 9.097109 4.722813 3.095245 3.788430 2.577524 0.000000 9.533030 6.162196 4.106904 11.588757 2.196409 3.519276 4.146896 5.396350 1.105283 2.786273 6.241863 6.199289 7.557966 8.160574 7.594745 8.565530 9.867794 10.387195 5.077980 2.520079 4.346630 3.790077 1.787179 0.000000 7.985078 4.400661 2.805773 10.127161 2.204555 2.818308 2.846238 3.923103 1.104974 3.517729 4.566495 4.939218 6.223329 6.627590 5.929556 7.386345 8.613291 8.959344 3.322889 2.503753 3.858462 3.106213 1.795301 1.783292 0.000000 9.031001 7.187688 4.934290 10.697513 2.202031 2.806944 4.294552 5.304164 2.831737 1.107509 6.624662 5.362196 6.659615 7.735218 7.719736 7.194288 8.553852 9.467653 6.656892 3.104831 2.994260 2.672403 2.656016 3.170147 3.854814 0.000000 10.121973 7.596521 4.946540 11.949683 2.196227 3.508199 4.753592 6.069384 2.782602 1.105399 7.284242 6.433119 7.817731 8.763072 8.534947 8.516677 9.892226 10.707774 6.861577 2.535059 3.705343 3.852538 3.153639 2.562584 3.794052 1.785771 0.000000 9.142619 7.284264 4.561668 10.824017 2.205724 2.797858 4.161407 5.346646 3.520273 1.106414 6.703854 5.429701 6.753235 7.834744 7.815472 7.294652 8.666298 9.586473 6.885229 2.522518 2.464045 3.244012 3.850903 3.797442 4.378948 1.790253 1.786791 0.000000 4.609472 4.687967 3.868430 6.196031 4.096623 2.562778 2.678500 2.171871 4.907861 4.712943 3.444928 1.095119 2.154121 3.422025 3.908840 2.745964 4.115210 4.956056 5.195999 4.627056 2.368855 2.294101 4.819785 5.959971 4.974018 4.607155 5.799578 4.644067 0.000000 2.617370 2.495515 5.062840 4.798050 7.263447 6.068861 4.762664 3.469673 7.329957 8.578136 2.169048 3.905856 3.457090 2.168549 1.092296 4.634731 4.865466 4.084626 3.899142 7.396315 6.461245 6.073266 7.420973 8.318396 6.588965 8.698993 9.444434 8.808530 5.000783 0.000000 3.933261 6.334570 6.255208 4.568184 6.578047 5.077948 5.128769 4.191494 7.350242 6.960874 4.954271 2.777231 2.196314 3.459088 4.653822 1.096368 2.146392 3.478795 7.184561 7.135908 4.719438 4.629466 7.089455 8.406051 7.422409 6.661229 8.065057 6.751843 2.544384 5.601061 0.000000 3.453296 7.498040 8.189659 2.694962 8.946386 7.412554 7.170996 5.943270 9.601042 9.439680 6.190884 4.686635 3.464974 3.925901 5.324135 2.167176 1.092625 2.169251 8.616794 9.453457 7.122939 6.967501 9.311673 10.688370 9.522227 9.131629 10.542227 9.245726 4.856698 5.929749 2.506880 0.000000 6.550658 2.046234 3.834990 8.813757 5.773990 5.452990 4.221921 4.127047 5.139856 7.289594 3.306118 5.447374 6.072299 5.536209 4.236828 7.495680 8.270621 7.923066 1.100626 5.731709 6.334856 5.682800 5.475672 5.754023 4.062182 7.602523 7.746463 7.901712 6.223015 4.185031 8.088967 9.347182 0.000000 6.681053 2.120055 2.159219 8.987451 4.345151 4.138641 2.891020 3.325224 4.024507 5.889916 3.017503 4.742494 5.668959 5.459780 4.307629 7.087342 8.060121 7.958830 1.100509 4.099467 4.932071 4.659296 4.640807 4.641511 3.010259 6.386430 6.339086 6.392117 5.334723 4.607253 7.516078 9.114010 1.819970 0.000000 6.121882 2.133865 2.938787 8.358333 4.280629 3.885355 2.903492 2.943489 3.637024 5.732055 2.698999 4.193041 5.056148 4.912951 3.896110 6.416236 7.376317 7.322959 1.106456 4.495440 4.862595 3.961226 3.818646 4.436226 2.670466 5.917480 6.278936 6.394050 4.796752 4.282020 6.835951 8.403560 1.810087 1.805526 0.000000 C15H16O4 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 0 244.15809999999988 AuxInfo=1/0/N:9,10,19,16,17,6,12,15,5,13,8,7,14,11,18,3,4,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:35OOO1O1CCC3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s7;s5;s5;s2s8;s8;s12;s1s13;s11s14;s13;s16;s1s4s17;s2;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7270365 0.1854769 0.1533093 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= 10731 NPrTT= 55062 LenC2= 9329 LenP2D= 30150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.00D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -880.563174364669 -880.631791424068 -0.068617059399 -880.623710896851 0.008080527217 -880.355450475116 0.268260421734 -880.942699671818 -0.587249196702 -880.945538423654 -0.002838751835 -880.958222139324 -0.012683715670 -880.959492604514 -0.001270465190 -880.959595496572 -0.000102892058 -880.959638906447 -0.000043409875 -880.959640832534 -0.000001926087 -880.959769713133 -0.000128880599 -880.959769445470 0.000000267662 -880.959770008745 -0.000000563275 -880.959770117366 -0.000000108621 -880.959770190350 -0.000000072984 -880.959770193706 -0.000000003356 -880.959770193988 -0.000000000282 -880.959770194041 -0.000000000053 -880.959770194046 -0.000000000005 -880.959770194 20 8.767376856236e+02 -4.794816299881e+03 1.667209076551e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922946. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 1.03D+03 1.99D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 3.66D+02 2.90D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.97D+00 1.35D-01. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 1.27D-03 2.89D-03. 71 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 2.07D-07 3.53D-05. 11 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 2.71D-11 4.68D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 3.92D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 504 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.263 29.583 189.219 -8.426 0.453 96.377 634.381 91.266 383.522 -42.382 -15.520 164.015 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2603.500S 2017-12-17T20:24:06.000+01:00 -18.82985 -18.81417 -18.76746 -18.76721 -10.04096 -10.00537 -10.00489 -10.00164 -9.95575 -9.95558 -9.94937 -9.94737 -9.94600 -9.94030 -9.92777 -9.91698 -9.91372 -9.89148 -9.88990 -1.02121 -0.99123 -0.96199 -0.95706 -0.81590 -0.76911 -0.74596 -0.72397 -0.71145 -0.66263 -0.65365 -0.62195 -0.61289 -0.59700 -0.58667 -0.54628 -0.51884 -0.50362 -0.48165 -0.47510 -0.46031 -0.43672 -0.43146 -0.42345 -0.42202 -0.41843 -0.41584 -0.40445 -0.39356 -0.38771 -0.38276 -0.37497 -0.37107 -0.36611 -0.35459 -0.34839 -0.34178 -0.32927 -0.32437 -0.32008 -0.31164 -0.30301 -0.29724 -0.28970 -0.28825 -0.26909 -0.24009 -0.23432 -0.21812 -0.21474 -0.11414 -0.10273 -0.05095 -0.03590 0.01659 0.03306 0.04729 0.06161 0.06982 0.08626 0.09222 0.09717 0.10564 0.11225 0.11568 0.12210 0.13397 0.13554 0.13770 0.14510 0.15261 0.15493 0.15831 0.16427 0.17231 0.17533 0.18137 0.19169 0.19481 0.19898 0.20340 0.21213 0.21820 0.22365 0.22827 0.23505 0.24063 0.25602 0.25732 0.26057 0.27522 0.27701 0.28390 0.29033 0.29107 0.30015 0.30826 0.31244 0.32071 0.32413 0.32998 0.34058 0.34380 0.34607 0.35135 0.35716 0.36564 0.37201 0.37251 0.37944 0.38788 0.39251 0.40286 0.41242 0.41656 0.41854 0.44152 0.44549 0.45737 0.45964 0.47650 0.48315 0.49524 0.50567 0.51065 0.52683 0.53654 0.55842 0.56324 0.59203 0.60003 0.60703 0.62029 0.63152 0.67415 0.70366 0.72295 0.73249 0.75495 0.76451 0.77093 0.80023 0.81333 0.81534 0.83862 0.84924 0.86326 0.87815 0.88565 0.89398 0.90820 0.93967 0.94729 0.95466 0.97086 0.98638 0.99201 1.01519 1.02892 1.04715 1.05289 1.06117 1.07509 1.07782 1.09358 1.11611 1.11954 1.14487 1.15394 1.16868 1.16991 1.20705 1.21653 1.24280 1.26061 1.28792 1.34487 1.37219 1.38222 1.42519 1.65734 1.68907 1.72497 1.76770 22.25378 22.41374 22.47385 22.50234 22.51071 22.52676 22.56288 22.59513 22.63197 22.63534 22.65753 22.67022 22.69858 22.70959 22.77074 41.49898 41.53333 41.54414 41.55487 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 O O O O 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 H H -0.239994 -0.243821 -0.225209 -0.187202 -0.043975 -0.518208 0.107035 0.209948 -0.711864 -0.713965 0.218258 -0.523270 0.407232 0.191018 -0.524483 -0.267706 -0.313046 0.120387 -0.520742 0.238733 0.230916 0.229004 0.200146 0.219988 0.228882 0.204458 0.222577 0.212804 0.259539 0.294001 0.248789 0.255282 0.237192 0.283830 0.213464 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 O O O O C C C C C C C C C C C C C C C -0.239994 -0.243821 -0.225209 -0.187202 0.194758 -0.058287 0.107035 0.209948 -0.062848 -0.074126 0.218258 -0.263731 0.407232 0.191018 -0.230482 -0.018917 -0.057763 0.120387 0.213744 0.00000 2.11133003e+00 -1.31836073e+00 7.39901737e-01 3.07262621e+02 2.95830680e+01 1.89219330e+02 -8.42555403e+00 4.52877129e-01 9.63768463e+01 -11.4116 -6.3460 -1.4910 -0.0007 0.0002 0.0005 25.9903 37.3615 51.8590 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7971 37.2420 51.8344 74.0007 80.1706 114.4849 136.7378 150.6053 179.8414 188.2441 207.9553 223.1793 236.8132 244.4143 256.5815 281.6637 315.5471 340.9262 359.7700 370.2693 404.0718 422.7434 439.9176 456.2323 466.7800 506.9867 554.7396 574.8513 604.5892 647.2826 686.2104 713.8188 717.6275 737.4974 749.8865 816.4652 821.7083 828.7943 836.2468 874.5512 882.8868 911.2335 916.6907 932.3032 955.3741 961.4185 984.2590 993.6067 1036.7346 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