Gaussian 09 GINC-KIMIK2069 CBGUSER 000227895 EM64L-G09RevD.01 7-Jan-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 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:38OOCC3C3CC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s2s5;s4;s4;s5s7;s5s8;s3;s3;s1;s2;s13;s14;s3;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20746.inp" -scrdir="/scratch/" chk=000227895.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 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 1 1 1 1 1 1 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 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 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 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 3 4 4 5 5 5 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 13 6 14 4 11 12 17 7 8 6 9 10 18 9 19 10 20 21 22 23 24 25 26 27 28 15 29 30 16 31 32 33 34 35 36 37 38 1.4346 1.4471 1.425 1.4497 1.5175 1.5339 1.5339 1.1216 1.4043 1.4027 1.5097 1.4023 1.4001 1.1116 1.3956 1.0883 1.3964 1.0883 1.09 1.093 1.0956 1.0951 1.0962 1.096 1.0951 1.0956 1.5198 1.1062 1.1046 1.5187 1.1059 1.104 1.0956 1.0957 1.0987 1.0945 1.0982 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 A68 6 6 4 4 4 11 11 12 3 3 7 6 6 9 1 1 1 2 2 5 4 4 9 4 4 10 5 5 7 5 5 8 3 3 3 23 23 24 3 3 3 26 26 27 1 1 1 15 15 29 2 2 2 16 16 31 13 13 13 33 33 34 14 14 14 36 36 37 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 11 12 17 12 17 17 7 8 8 9 10 10 2 5 18 5 18 18 9 19 19 10 20 20 7 21 21 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 115.5405 117.682 110.4648 110.4939 108.8854 111.4103 107.7353 107.7384 119.6377 121.1228 119.2394 118.6154 121.64 119.7427 108.206 106.4971 111.5606 114.6589 101.8465 114.0359 120.4217 120.079 119.4992 120.4299 119.908 119.6621 120.0596 119.9179 120.0189 120.1065 119.408 120.4848 111.9121 111.1756 111.1462 107.4003 107.2394 107.7516 111.1669 111.1494 111.902 107.7428 107.2903 107.3748 110.784 101.145 109.2198 112.2801 112.6404 110.1611 110.115 101.5925 109.5187 112.1389 112.7384 110.162 111.4091 112.1819 110.7525 107.4687 107.6754 107.1267 111.5261 111.6744 110.8344 107.846 108.0171 106.7327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 13 13 13 6 6 6 14 14 14 6 6 6 11 11 12 12 17 17 4 4 4 12 12 12 17 17 17 4 4 4 11 11 11 17 17 17 3 3 8 8 3 3 7 7 9 9 9 10 10 10 6 6 10 10 6 6 9 9 4 4 19 19 4 4 20 20 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 6 6 13 13 13 6 6 6 14 14 14 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 8 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 5 18 15 29 30 1 5 18 16 31 32 7 8 7 8 7 8 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 19 9 19 10 20 10 20 1 2 18 1 2 18 7 21 7 21 8 22 8 22 5 21 5 21 5 22 5 22 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 64.4 -171.8573 -46.8432 78.3598 -162.425 -46.2763 59.7202 -58.9599 177.3824 94.713 -146.2863 -29.7975 -118.1256 61.8509 118.133 -61.8904 -0.0067 179.9698 -64.5211 175.38 55.3526 58.6896 -61.4093 178.5634 176.6582 56.5593 -63.4681 -55.6412 -175.6537 64.3048 -178.8353 61.1522 -58.8893 63.198 -56.8145 -176.856 179.861 -0.0836 -0.116 179.9394 -179.9343 -0.009 0.0423 179.9676 174.184 -66.1788 50.6982 -5.3064 114.3307 -128.7923 -179.4767 1.201 0.0237 -179.2986 179.3877 -0.3209 -0.0971 -179.8057 0.0834 179.405 -179.9717 -0.6501 0.064 179.7694 -179.8615 -0.156 163.4705 -75.9945 43.6476 51.2028 171.7377 -68.6201 -73.8589 46.676 166.3182 165.6947 -73.5574 45.3064 53.3583 174.1063 -67.03 -71.6697 49.0782 167.942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49230 LenC2= 8964 LenP2D= 29005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.45D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00224 0.00301 0.00329 0.00349 0.00358 0.00463 0.00633 0.01329 0.01525 0.01610 0.01941 0.02065 0.02096 0.02105 0.02153 0.02161 0.02243 0.02366 0.04107 0.04894 0.05004 0.05392 0.05426 0.05473 0.05512 0.05537 0.05553 0.05708 0.05729 0.05766 0.05800 0.06001 0.06070 0.07271 0.08453 0.10018 0.11800 0.12343 0.13541 0.13842 0.14856 0.15096 0.15789 0.15910 0.15954 0.15986 0.16008 0.16010 0.16015 0.16024 0.16043 0.16062 0.16163 0.16236 0.16393 0.16503 0.16947 0.18588 0.20346 0.21361 0.22088 0.23014 0.23393 0.23823 0.25331 0.27058 0.27367 0.28445 0.29105 0.30269 0.30484 0.30930 0.31457 0.31691 0.32471 0.32879 0.33013 0.33076 0.33237 0.33312 0.33680 0.33889 0.34009 0.34063 0.34134 0.34150 0.34193 0.34206 0.34243 0.34264 0.34328 0.34512 0.34766 0.34947 0.35135 0.35303 0.35350 0.40325 0.40635 0.41725 0.41984 0.43358 0.45201 0.45288 0.46750 0.47709 0.48355 RFO step: Lambda=-3.22256069D-08. 1 2 3 0.00236042 0.00000233 0.00000000 0.00000142 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.74807 2.80010 2.77929 2.80402 2.89382 2.93325 2.93376 2.09590 2.68036 2.68220 2.88115 2.67606 2.67383 2.09660 2.66737 2.07368 2.66720 2.07309 2.07217 2.06616 2.08975 2.09012 2.08784 2.08793 2.09021 2.08986 2.90299 2.08527 2.09276 2.88795 2.09302 2.09439 2.09090 2.08778 2.08585 2.08949 2.08633 2.08643 1.98879 2.00219 1.94932 1.94638 1.87622 1.93326 1.87762 1.87730 2.10836 2.11795 2.05687 2.07434 2.13348 2.07519 1.95152 1.88983 1.93356 1.97760 1.77078 1.93944 2.11500 2.08153 2.08665 2.11665 2.08910 2.07743 2.10208 2.08202 2.09902 2.10057 2.07159 2.11102 1.93775 1.92992 1.94062 1.88122 1.88111 1.89114 1.94048 1.93043 1.93693 1.89130 1.88095 1.88170 1.95703 1.81899 1.90630 1.93292 1.94544 1.89831 1.86337 1.90620 1.91018 1.94849 1.94430 1.89084 1.92102 1.95067 1.92928 1.87887 1.89213 1.89012 1.92463 1.93140 1.93318 1.89218 1.89332 1.88795 1.14261 -2.94976 -0.81884 1.43097 -2.76061 -0.73442 1.11365 -1.02795 -3.10817 -3.01430 -0.90498 1.16236 -2.06912 1.07335 2.04041 -1.10030 -0.01333 3.12914 -1.10084 3.09504 0.99339 1.08012 -1.00718 -3.10883 3.12739 1.04009 -1.06156 -0.99991 -3.10201 1.09348 3.10065 0.99855 -1.08915 1.05318 -1.04891 -3.13661 3.14154 0.00049 -0.00090 3.14124 -3.13866 -0.00022 0.00379 -3.14096 -3.06783 -0.89244 1.08804 0.09451 2.26991 -2.03280 -3.12316 0.03149 -0.00161 -3.13015 3.12529 -0.01603 0.00446 -3.13686 -0.00014 3.12827 3.14091 -0.01387 -0.00565 3.13566 3.13907 -0.00280 3.06224 -1.13410 0.97254 1.03847 3.12532 -1.05123 -1.07754 1.00931 3.11594 -3.12826 -1.03481 1.05891 1.07281 -3.11693 -1.02321 -1.04368 1.04977 -3.13970 -0.00001 -0.00003 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 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0.00020 -0.00006 0.00000 -0.00010 -0.00010 0.00006 -0.00023 -0.00004 -0.00002 0.00024 0.00005 -0.00001 -0.00013 0.00013 0.00005 -0.00004 -0.00004 0.00002 0.00014 -0.00013 -0.00011 0.00008 0.00001 0.00001 0.00039 0.00046 0.00039 -0.00123 -0.00128 -0.00124 -0.00034 -0.00043 -0.00037 -0.00126 -0.00113 -0.00118 0.00102 0.00089 0.00110 0.00097 0.00094 0.00081 0.00019 0.00021 0.00018 0.00026 0.00028 0.00025 0.00027 0.00029 0.00026 0.00069 0.00069 0.00073 0.00076 0.00076 0.00080 0.00080 0.00080 0.00084 -0.00009 -0.00013 0.00004 0.00000 0.00007 0.00019 -0.00006 0.00006 0.00192 0.00198 0.00197 0.00231 0.00237 0.00236 0.00036 0.00031 -0.00001 -0.00006 -0.00039 -0.00046 -0.00001 -0.00007 -0.00001 0.00004 0.00004 0.00009 0.00004 0.00011 -0.00007 -0.00001 0.00015 0.00010 0.00025 0.00016 0.00011 0.00026 0.00023 0.00018 0.00032 -0.00010 0.00001 -0.00013 -0.00004 0.00006 -0.00008 -0.00023 -0.00012 -0.00027 2.74807 2.80004 2.77925 2.80410 2.89382 2.93332 2.93375 2.09589 2.68040 2.68215 2.88124 2.67609 2.67380 2.09660 2.66733 2.07368 2.66723 2.07308 2.07217 2.06616 2.08975 2.09011 2.08783 2.08793 2.09021 2.08987 2.90300 2.08526 2.09277 2.88798 2.09299 2.09437 2.09091 2.08776 2.08585 2.08947 2.08633 2.08642 1.98879 2.00219 1.94923 1.94655 1.87620 1.93316 1.87760 1.87736 2.10829 2.11805 2.05685 2.07439 2.13345 2.07516 1.95153 1.88989 1.93352 1.97761 1.77080 1.93937 2.11502 2.08151 2.08666 2.11666 2.08913 2.07739 2.10208 2.08201 2.09902 2.10060 2.07163 2.11096 1.93761 1.92994 1.94064 1.88128 1.88116 1.89114 1.94053 1.93039 1.93695 1.89129 1.88094 1.88168 1.95723 1.81893 1.90630 1.93282 1.94535 1.89837 1.86314 1.90616 1.91017 1.94874 1.94435 1.89082 1.92090 1.95080 1.92932 1.87883 1.89209 1.89014 1.92477 1.93127 1.93307 1.89226 1.89333 1.88796 1.14300 -2.94930 -0.81845 1.42974 -2.76189 -0.73566 1.11331 -1.02838 -3.10854 -3.01556 -0.90611 1.16118 -2.06810 1.07424 2.04151 -1.09933 -0.01239 3.12995 -1.10065 3.09525 0.99357 1.08039 -1.00690 -3.10858 3.12766 1.04038 -1.06130 -0.99922 -3.10132 1.09421 3.10141 0.99931 -1.08835 1.05398 -1.04812 -3.13577 3.14146 0.00036 -0.00086 3.14123 -3.13859 -0.00003 0.00373 -3.14090 -3.06591 -0.89046 1.09001 0.09682 2.27228 -2.03044 -3.12280 0.03180 -0.00163 -3.13022 3.12490 -0.01649 0.00446 -3.13693 -0.00015 3.12831 3.14095 -0.01378 -0.00561 3.13577 3.13900 -0.00281 3.06239 -1.13400 0.97279 1.03864 3.12544 -1.05097 -1.07732 1.00948 3.11627 -3.12836 -1.03480 1.05878 1.07276 -3.11686 -1.02329 -1.04391 1.04965 -3.13996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.009843 0.002360 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.550484e-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 R35 R36 R37 R38 1 1 2 2 3 3 3 3 4 4 5 5 5 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 13 6 14 4 11 12 17 7 8 6 9 10 18 9 19 10 20 21 22 23 24 25 26 27 28 15 29 30 16 31 32 33 34 35 36 37 38 1.4542 1.4817 1.4707 1.4838 1.5313 1.5522 1.5525 1.1091 1.4184 1.4194 1.5246 1.4161 1.4149 1.1095 1.4115 1.0973 1.4114 1.097 1.0965 1.0934 1.1058 1.106 1.1048 1.1049 1.1061 1.1059 1.5362 1.1035 1.1074 1.5282 1.1076 1.1083 1.1065 1.1048 1.1038 1.1057 1.104 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 A68 6 6 4 4 4 11 11 12 3 3 7 6 6 9 1 1 1 2 2 5 4 4 9 4 4 10 5 5 7 5 5 8 3 3 3 23 23 24 3 3 3 26 26 27 1 1 1 15 15 29 2 2 2 16 16 31 13 13 13 33 33 34 14 14 14 36 36 37 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 11 12 17 12 17 17 7 8 8 9 10 10 2 5 18 5 18 18 9 19 19 10 20 20 7 21 21 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 113.9496 114.717 111.6876 111.5193 107.4995 110.7679 107.5795 107.5613 120.8003 121.3496 117.8501 118.8508 122.2393 118.8995 111.8141 108.2791 110.7848 113.3082 101.4583 111.1215 121.1805 119.263 119.5564 121.2752 119.6964 119.0281 120.4401 119.291 120.2647 120.354 118.6935 120.9525 111.0251 110.5763 111.1893 107.7862 107.7796 108.3544 111.1811 110.6056 110.9779 108.3633 107.7706 107.8136 112.1298 104.2204 109.223 110.7482 111.4656 108.7654 106.763 109.2174 109.4454 111.6405 111.4002 108.3369 110.0665 111.7653 110.5395 107.6515 108.411 108.2959 110.2733 110.6613 110.7629 108.4141 108.4793 108.1714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 13 13 13 6 6 6 14 14 14 6 6 6 11 11 12 12 17 17 4 4 4 12 12 12 17 17 17 4 4 4 11 11 11 17 17 17 3 3 8 8 3 3 7 7 9 9 9 10 10 10 6 6 10 10 6 6 9 9 4 4 19 19 4 4 20 20 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 6 6 13 13 13 6 6 6 14 14 14 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 8 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 5 18 15 29 30 1 5 18 16 31 32 7 8 7 8 7 8 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 19 9 19 10 20 10 20 1 2 18 1 2 18 7 21 7 21 8 22 8 22 5 21 5 21 5 22 5 22 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 65.4667 -169.0086 -46.9161 81.9886 -158.1714 -42.0789 63.8073 -58.897 -178.0849 -172.7067 -51.8514 66.5982 -118.5518 61.4986 116.907 -63.0426 -0.7639 179.2866 -63.0738 177.3326 56.917 61.8864 -57.7073 -178.1229 179.1863 59.5927 -60.823 -57.2907 -177.7318 62.6516 177.654 57.2129 -62.4037 60.3429 -60.0982 -179.7148 179.9972 0.0283 -0.0516 179.9795 -179.8321 -0.0125 0.2169 -179.9635 -175.7738 -51.1329 62.3402 5.4152 130.0561 -116.4708 -178.9438 1.8041 -0.0925 -179.3446 179.0661 -0.9182 0.2556 -179.7287 -0.0082 179.2367 179.9606 -0.7945 -0.3237 179.6602 179.8555 -0.1605 175.4532 -64.9791 55.7222 59.5001 179.0677 -60.2309 -61.7386 57.829 178.5303 -179.236 -59.29 60.6711 61.4673 -178.5868 -58.6257 -59.7984 60.1476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:38OOCC3C3CC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s2s5;s4;s4;s5s7;s5s8;s3;s3;s1;s2;s13;s14;s3;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316550 0.000000 6.420252 6.555719 0.000000 4.941704 5.078793 1.517516 0.000000 2.359575 2.470888 4.326560 2.809124 0.000000 1.434633 1.425041 5.835730 4.318493 1.509742 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13231 0.85942 0.93740 0.90644 1.04648 1.30261 1.09579 0.25822 0.46628 0.29588 1.13231 0.85943 0.94015 0.88219 1.25537 0.99458 1.19937 0.43695 0.15222 0.38684 1.17429 0.81408 0.72259 0.60094 0.86463 0.86286 0.90370 0.08138 0.03896 0.16828 1.17440 0.81392 0.75839 0.38450 0.91336 0.75969 0.91625 -0.15755 0.17243 -0.30462 1.17432 0.81391 0.75513 0.40161 0.89836 0.79820 0.92362 -0.16277 0.20233 -0.19224 1.17450 0.81388 0.75849 0.58734 0.90517 0.79017 0.81582 0.09503 0.09000 0.13318 1.17435 0.81399 0.74997 0.55020 0.92931 0.77885 0.92450 0.13738 0.25482 0.17357 1.17433 0.81396 0.74836 0.54282 0.93245 0.77875 0.92774 0.09203 0.24486 0.14998 1.17435 0.81397 0.75070 0.54477 0.93439 0.76856 0.92911 0.07743 0.22611 0.15997 1.17435 0.81393 0.74943 0.57133 0.93350 0.75691 0.93757 0.04290 0.22906 0.19524 1.17424 0.81430 0.72782 0.68093 0.91572 0.88106 0.92140 0.21166 0.15146 0.22885 1.17424 0.81430 0.72791 0.68069 0.92015 0.89702 0.90088 0.21986 0.18516 0.18769 1.17439 0.81417 0.74998 0.57799 0.72336 0.91671 0.95579 0.06788 0.09180 0.17754 1.17439 0.81421 0.74938 0.58409 0.93844 0.79288 0.86614 0.14709 0.06912 0.13347 1.17421 0.81436 0.72886 0.66523 0.92994 0.88096 0.92033 0.22926 0.13618 0.21033 1.17421 0.81433 0.72838 0.67261 0.90510 0.90589 0.92055 0.17023 0.17882 0.20391 0.51354 0.28153 0.51677 0.26703 0.52062 0.23908 0.52080 0.24462 0.51871 0.23401 0.51203 0.20513 0.51552 0.27060 0.51545 0.26901 0.51427 0.25484 0.51446 0.25587 0.51541 0.26862 0.51556 0.27039 0.51680 0.27201 0.51408 0.27213 0.51751 0.27314 0.51376 0.26555 0.51185 0.26807 0.51495 0.26394 0.50951 0.25537 0.51330 0.28142 0.51199 0.24119 0.51102 0.26614 0.2289 -0.0237 0.3563 0.4241 -88.9255 -97.8438 -95.0913 2.9684 -3.5287 0.4214 5.0280 -3.8902 -1.1378 2.9684 -3.5287 0.4214 4.1302 -7.0254 -10.1339 -11.5167 -17.8672 10.7364 7.0101 -6.5325 0.1991 -5.9016 -4713.6051 -1215.8061 -508.3978 -39.3490 24.8683 -118.9646 79.2078 107.4713 62.0560 -1003.1778 -898.0488 -299.6235 21.5144 27.5284 -27.3257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:38OOCC3C3CC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s2s5;s4;s4;s5s7;s5s8;s3;s3;s1;s2;s13;s14;s3;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.422260 0.000000 6.552916 6.632361 0.000000 5.061031 5.144406 1.531345 0.000000 2.414557 2.502417 4.394660 2.863323 0.000000 1.454217 1.470739 5.918586 4.387381 1.524641 0.000000 4.865979 4.357295 2.565386 1.418385 2.454203 3.838379 0.000000 4.154851 4.841337 2.573166 1.419358 2.452049 3.865200 2.430506 0.000000 3.736109 3.007285 3.869054 2.465211 1.416109 2.532493 1.411511 2.812641 0.000000 2.744429 3.677610 3.875057 2.467130 1.414932 2.574525 2.815118 1.411423 2.438047 0.000000 7.151115 7.595734 1.552208 2.551698 5.174866 6.652314 3.641471 3.156891 4.825011 4.469185 0.000000 7.124806 7.239871 1.552481 2.549379 5.171497 6.657939 3.627023 3.166906 4.812865 4.476964 2.555088 0.000000 1.481749 2.989023 8.004276 6.503462 3.768195 2.461650 6.209257 5.612173 4.973857 4.203052 8.548683 8.606452 0.000000 2.993024 1.483825 6.606690 5.217736 3.014551 2.487935 4.600609 4.881815 3.499147 3.865637 7.743490 6.899292 3.704265 0.000000 2.504082 4.004196 8.485797 7.020893 4.408588 3.207901 6.727109 6.155955 5.529078 4.815177 8.802215 9.282021 1.536195 5.018261 0.000000 4.294455 2.417701 7.843859 6.525414 4.439459 3.775415 5.756125 6.336590 4.676593 5.379833 9.075114 8.075927 4.640476 1.528237 5.947043 0.000000 7.155300 6.898119 1.109101 2.143955 4.842511 6.330203 2.596144 3.453896 4.006244 4.611046 2.163187 2.163183 8.576236 6.915467 9.043427 8.023262 0.000000 2.119137 2.010549 6.381969 4.880640 2.185073 1.109471 4.193678 4.488408 2.866721 3.284192 6.978227 7.312337 2.643937 3.357406 2.874891 4.423027 6.705538 0.000000 5.850263 5.035048 2.762214 2.176610 3.444259 4.705544 1.097344 3.427430 2.173620 3.912438 3.871767 3.850256 7.136581 5.276398 7.621098 6.244890 2.326315 4.947272 0.000000 4.766240 5.766569 2.782248 2.181934 3.438360 4.740065 3.429874 1.097035 3.909582 2.167549 3.025650 3.047575 6.184889 5.705793 6.698071 7.174781 3.837376 5.385027 4.341419 0.000000 4.116737 2.772562 4.745053 3.456861 2.174215 2.715100 2.180581 3.909132 1.096547 3.430564 5.726793 5.704566 5.136788 3.456217 5.659980 4.351767 4.685056 2.806133 2.505510 5.006056 0.000000 2.340449 3.949395 4.756951 3.460240 2.164029 2.773035 3.908428 2.185173 3.423691 1.093365 5.189308 5.204324 3.706458 4.091843 4.333957 5.613364 5.588556 3.511829 5.005719 2.506189 4.325745 0.000000 6.865645 7.648290 2.205432 2.843329 5.170065 6.590654 4.125051 2.920163 5.122910 4.210278 1.105847 2.829792 8.243586 7.764153 8.481834 9.175563 3.095528 6.974007 4.592495 2.443939 6.121693 4.728361 0.000000 8.239980 8.623804 2.199875 3.510685 6.238468 7.730022 4.533343 4.187881 5.804259 5.537547 1.106046 2.789351 9.646637 8.711738 9.906017 10.001184 2.502325 8.059178 4.579499 3.956519 6.656771 6.242040 1.787030 0.000000 7.083804 7.499680 2.206749 2.797011 5.092406 6.493721 3.585329 3.448708 4.669847 4.564495 1.104836 3.523867 8.405946 7.854902 8.492152 9.181909 2.518997 6.645246 3.752184 3.522212 5.479141 5.316098 1.785978 1.792652 0.000000 7.045001 6.874839 2.206924 2.796772 5.091991 6.509326 3.562222 3.470432 4.651843 4.584073 3.523665 1.104885 8.513246 6.369603 9.333684 7.415553 2.515708 7.240267 3.713693 3.560859 5.441946 5.348438 3.852308 3.800471 4.381936 0.000000 8.216259 8.312487 2.200525 3.509462 6.236135 7.735393 4.524323 4.193580 5.796289 5.542534 2.785978 1.106094 9.697274 7.969467 10.335222 9.103132 2.506090 8.351968 4.565501 3.969363 6.640676 6.252226 3.157827 2.562620 3.800329 1.792831 0.000000 6.829711 7.272454 2.205122 2.836352 5.159366 6.589023 4.106307 2.925682 5.104334 4.212138 2.833402 1.105909 8.298420 6.878298 8.991293 8.138279 3.095233 7.314265 4.569200 2.468000 6.093365 4.739018 2.659406 3.169608 3.852994 1.785965 1.787431 0.000000 2.053425 3.770258 8.502920 7.046097 4.464394 3.322660 6.912902 6.011503 5.760241 4.637279 9.033132 8.950887 1.103475 4.139082 2.186002 5.025502 9.164228 3.687100 7.891275 6.433378 6.024492 3.935846 8.621598 10.114958 8.988006 8.853107 10.039887 8.524545 0.000000 2.121922 2.553263 8.435298 6.909647 4.070186 2.595030 6.417667 6.179283 5.083875 4.779513 9.119971 9.033228 1.107440 3.308325 2.198052 3.933021 8.901525 2.714039 7.249569 6.863998 5.030382 4.459446 8.919903 10.210275 8.969304 8.823915 10.132615 8.819787 1.797309 0.000000 2.609617 2.123761 6.873624 5.488282 3.270555 2.687126 5.132166 4.877819 4.097648 3.776549 7.922247 7.045331 3.275326 1.107579 4.734075 2.193324 7.337935 3.671267 5.941562 5.541112 4.274819 3.714632 7.789490 8.905886 8.103196 6.575620 8.133234 6.849187 3.438575 3.055955 0.000000 3.478932 2.127212 5.697318 4.400639 2.729648 2.803181 3.810098 4.236188 2.943062 3.482222 6.936985 5.914125 4.488133 1.108304 5.722960 2.190863 5.966044 3.725317 4.439945 5.079849 3.042919 3.928917 7.028644 7.850971 7.128174 5.322030 6.962149 5.969287 4.930651 4.257487 1.796509 0.000000 3.453830 4.757326 9.590563 8.121138 5.469016 4.181170 7.795530 7.248151 6.560423 5.896981 9.901692 10.370122 2.179571 5.733489 1.106456 6.471969 10.141018 3.812359 8.666821 7.766363 6.607531 5.368807 9.565524 11.004487 9.578373 10.400315 11.428293 10.061642 2.525359 2.552535 5.411435 6.549364 0.000000 2.831204 3.813765 8.234880 6.775800 4.189764 3.015821 6.321498 6.098649 5.100063 4.819429 8.543048 9.176400 2.199808 5.061683 1.104807 5.957062 8.683436 2.324368 7.120664 6.759455 5.097656 4.570070 8.341156 9.640703 8.122284 9.237130 10.207800 9.007007 3.113753 2.552772 5.015812 5.699380 1.784989 0.000000 2.740957 4.681122 8.252606 6.863398 4.525183 3.619743 6.773906 5.877382 5.727132 4.627690 8.401782 9.042553 2.183588 5.601885 1.103782 6.696821 8.901300 3.376952 7.724191 6.272005 6.037648 4.012297 7.974036 9.491236 8.096996 9.211574 10.063090 8.666204 2.535824 3.111804 5.221199 6.174685 1.792769 1.790133 0.000000 5.007074 3.393206 8.116902 6.903340 5.111788 4.632906 6.251350 6.711368 5.336863 5.873833 9.424879 8.142519 5.418043 2.174656 6.818318 1.105712 8.310569 5.396298 6.715968 7.463175 5.117920 6.077378 9.508238 10.296089 9.649521 7.385859 9.134677 8.175665 5.634693 4.782153 2.548951 2.535067 7.333224 6.926543 7.507209 0.000000 4.904573 2.662548 7.841769 6.574903 4.648214 4.087500 5.613575 6.611238 4.567014 5.755102 9.112840 8.174707 5.287200 2.178315 6.439666 1.104036 7.869933 4.559366 5.925451 7.539224 4.018742 6.158786 9.341396 10.005260 9.153025 7.484820 9.159010 8.381974 5.831198 4.531678 3.108831 2.542298 6.984215 6.266243 7.229438 1.792406 0.000000 4.345083 2.675571 8.731292 7.347160 4.992380 4.023058 6.584406 7.040393 5.389284 5.941919 9.883362 9.020083 4.325239 2.179641 5.601460 1.104091 8.951989 4.534103 7.121020 7.856964 5.023975 6.029362 9.926634 10.851264 9.933828 8.413242 10.070361 9.022932 4.654540 3.451366 2.537526 3.108439 5.954189 5.675365 6.453776 1.793187 1.788351 0.000000 0.8571882 0.2441870 0.2103331 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= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49230 LenC2= 8843 LenP2D= 28307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.03D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 199 199 199 199 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.826559434682 -695.946241365985 -0.119681931303 -696.171220639880 -0.224979273896 -696.173662592963 -0.002441953082 -696.180372771070 -0.006710178108 -696.180787859308 -0.000415088238 -696.180819039456 -0.000031180148 -696.180821561861 -0.000002522405 -696.180936365738 -0.000114803877 -696.180936493253 -0.000000127515 -696.180936589777 -0.000000096524 -696.180936704906 -0.000000115129 -696.180936709321 -0.000000004415 -696.180936709414 -0.000000000093 -696.180936709460 -0.000000000046 -696.180936709458 0.000000000002 -696.180936709 16 6.933528164233e+02 -3.897647058616e+03 1.370147926138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.00588240e-02 -9.31489315e-03 1.40166427e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 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 1 1 1 1 1 1 0.014876736 -0.006931762 0.009411932 -0.014741417 0.004752180 -0.025532451 0.002422850 0.001508848 -0.006906131 0.012072803 0.002390262 -0.006557929 -0.007623252 -0.004481455 -0.005923073 -0.000700742 -0.008017976 0.004749570 0.000034285 0.001151179 -0.003920876 0.002213237 0.000255291 0.003833802 -0.003590242 -0.000872807 -0.005562426 -0.003671275 -0.002870001 0.011179174 0.003406263 -0.004112786 -0.001598425 0.003079054 0.004541149 0.000457095 -0.002883271 0.000911464 0.009955328 -0.004297574 0.005840383 0.001594166 -0.002938493 -0.006255830 -0.001711219 0.007703629 0.004807493 -0.000020332 -0.003850415 -0.001690172 0.006517592 0.005557670 -0.000822088 0.000168397 0.003880688 0.001133424 -0.004137687 0.002467907 -0.000873640 0.004710932 -0.003053537 0.000547212 -0.003335631 -0.000978122 -0.000612166 -0.001152537 -0.002052429 -0.000664111 0.006371769 0.007445963 0.000805201 -0.000333076 -0.001966674 -0.004099996 -0.003780412 -0.002571419 0.005241671 -0.001703963 0.007433003 0.000279468 -0.000462438 -0.002060742 -0.002411790 0.006029917 -0.007478231 -0.001800648 -0.002143253 -0.004022524 -0.000080353 0.000725657 0.002969528 0.004701330 0.005324068 -0.000629013 0.002332684 0.002704702 -0.006605818 -0.001424581 0.001639518 -0.000711733 0.001048825 -0.006163639 0.002864777 -0.001266892 0.003335034 -0.000597193 0.007008722 0.004486879 0.001939117 -0.001016209 0.001622549 -0.003343393 0.001048477 -0.003872583 0.025532451 0.005219213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -696.194141448209 -696.194166914920 -0.000025466712 -696.194176957391 -0.000010042470 -696.194176608809 0.000000348581 -696.194177369301 -0.000000760492 -696.194177381404 -0.000000012103 -696.194177399156 -0.000000017752 -696.194177400040 -0.000000000883 -696.194177400063 -0.000000000023 -696.194177400091 -0.000000000028 -696.194177400 10 6.925464059812e+02 -3.831232528328e+03 1.337446770941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.762290 -18.756319 -9.989933 -9.939587 -9.929554 -9.905988 -9.905593 -9.905569 -9.898790 -9.897777 -9.896082 -9.895181 -9.887174 -9.880931 -9.880736 -9.880186 -0.955310 -0.898421 -0.775001 -0.725554 -0.693269 -0.673969 -0.665672 -0.659345 -0.610415 -0.600103 -0.558451 -0.549163 -0.538655 -0.511265 -0.496433 -0.457256 -0.445606 -0.431837 -0.418045 -0.403666 -0.400823 -0.393544 -0.376383 -0.373037 -0.364773 -0.362513 -0.361008 -0.347838 -0.339858 -0.335324 -0.331488 -0.325289 -0.314652 -0.311753 -0.305408 -0.299543 -0.291886 -0.288462 -0.278088 -0.276496 -0.244119 -0.221310 -0.215424 -0.211774 -0.206129 -0.036257 -0.029315 0.069560 0.074290 0.086224 0.091627 0.100398 0.105252 0.106548 0.113456 0.114943 0.115218 0.126799 0.133614 0.137114 0.147992 0.153396 0.159353 0.163202 0.168008 0.173342 0.177566 0.178262 0.180399 0.185708 0.188358 0.190808 0.194137 0.195681 0.198116 0.208879 0.213764 0.216776 0.221342 0.226702 0.233442 0.248132 0.252875 0.267923 0.269799 0.274714 0.280966 0.283616 0.284715 0.293335 0.298142 0.302359 0.312178 0.324486 0.329148 0.333146 0.341515 0.349981 0.359548 0.372528 0.376796 0.384630 0.388175 0.396677 0.397864 0.411912 0.421351 0.426147 0.436369 0.447854 0.451938 0.454896 0.469105 0.473226 0.484973 0.494870 0.519544 0.540617 0.553165 0.576510 0.584592 0.603933 0.638037 0.642307 0.668402 0.694808 0.715635 0.765155 0.786423 0.796771 0.820942 0.834590 0.875077 0.886713 0.897853 0.924576 0.925363 0.933019 0.946909 0.954654 0.974783 0.992202 1.001861 1.014915 1.032499 1.043925 1.070048 1.074338 1.078655 1.085053 1.090435 1.094905 1.105151 1.106677 1.116654 1.132591 1.141174 1.161095 1.166258 1.187832 1.216240 1.230105 1.234414 1.262016 1.285364 1.324400 1.369546 1.391510 1.429243 1.504051 1.711054 1.793485 22.341330 22.499004 22.513347 22.538542 22.574107 22.593945 22.615972 22.626845 22.628733 22.640076 22.669752 22.689867 22.749026 22.802078 41.539310 41.562686 29.117393 29.117436 15.960233 15.959592 15.959694 15.955599 15.954226 15.958663 15.954411 15.954686 15.954327 15.954184 15.957039 15.957164 15.957225 15.956741 2.362428 2.645439 1.482230 1.449154 1.492975 1.521571 1.606446 1.583786 1.348832 1.639601 1.455469 1.485512 1.460664 1.569443 1.334951 1.178661 1.417130 1.354143 1.192650 1.170310 1.006631 1.247705 1.133192 1.208806 1.230565 1.061654 1.232107 1.360082 1.268944 0.992867 1.155575 1.387877 1.284420 1.145089 1.154070 1.300035 1.314674 1.491217 1.429677 1.407980 2.120310 1.479460 1.845912 1.853454 1.780892 1.462819 1.424154 2.109100 1.770953 1.339928 1.064385 1.296007 1.204555 1.476904 1.170969 1.035700 1.072545 1.268530 1.403295 1.237724 1.242869 1.030036 1.249732 1.288265 1.138649 1.276815 1.164431 1.184363 1.317001 1.111155 1.228090 1.011118 1.228619 1.238853 1.147533 1.551130 1.603518 1.215835 1.294634 1.465366 1.368058 1.579671 1.121401 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Jan 7 08:52:36 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O 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 H H H H H H -0.300840 -0.239405 -0.231722 0.569237 0.387515 -0.163571 -0.486935 -0.405282 -0.379367 -0.404219 -0.707440 -0.707888 -0.249602 -0.269191 -0.689670 -0.674009 0.204924 0.216201 0.240297 0.234581 0.247279 0.282833 0.213877 0.215532 0.230895 0.229672 0.215969 0.214051 0.211190 0.213786 0.209355 0.220688 0.220088 0.221112 0.235121 0.205280 0.246820 0.222839 0.00000 -9.90599 -9.90559 -9.90557 -9.89879 -9.89778 -9.89608 -9.89518 -9.88717 -9.88093 -9.88074 -9.88019 -0.95531 -0.89842 -0.77500 -0.72555 -0.69327 -0.67397 -0.66567 -0.65935 -0.61042 -0.60010 -0.55845 -0.54916 -0.53866 -0.51127 -0.49643 -0.45726 -0.44561 -0.43184 -0.41805 -0.40367 -0.40082 -0.39354 -0.37638 -0.37304 -0.36477 -0.36251 -0.36101 -0.34784 -0.33986 -0.33532 -0.33149 -0.32529 -0.31465 -0.31175 -0.30541 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13239 0.85937 0.94210 0.91870 1.01755 1.30315 1.09268 0.24930 0.47565 0.31078 1.13243 0.85932 0.94697 0.90979 1.26553 0.95087 1.18556 0.45582 0.15373 0.40499 1.17432 0.81409 0.72217 0.61078 0.85630 0.85947 0.90194 0.08472 0.05491 0.15534 1.17444 0.81395 0.75741 0.40772 0.90559 0.76815 0.89547 -0.15772 0.13592 -0.25101 1.17437 0.81396 0.75287 0.43199 0.88811 0.80205 0.90678 -0.14802 0.18103 -0.14957 1.17456 0.81388 0.75695 0.58339 0.89027 0.79120 0.80219 0.08258 0.09805 0.12092 1.17439 0.81402 0.74959 0.56335 0.92185 0.78510 0.90561 0.13565 0.25004 0.16872 1.17437 0.81399 0.74842 0.55575 0.92241 0.78506 0.90970 0.08288 0.24130 0.15983 1.17438 0.81401 0.74967 0.55696 0.92459 0.77837 0.91107 0.05374 0.22940 0.16680 1.17439 0.81396 0.75006 0.57895 0.92752 0.76885 0.91477 0.06566 0.22972 0.19304 1.17428 0.81433 0.72649 0.69030 0.90934 0.86922 0.91888 0.20909 0.14453 0.23675 1.17428 0.81433 0.72659 0.68979 0.91145 0.89846 0.88715 0.21208 0.20100 0.17755 1.17443 0.81418 0.74801 0.59408 0.70178 0.90914 0.96602 0.06975 0.09434 0.18450 1.17441 0.81424 0.74522 0.60399 0.94079 0.76298 0.87847 0.14876 0.02426 0.13154 1.17425 0.81439 0.72818 0.66980 0.91881 0.87253 0.92063 0.21241 0.12947 0.22400 1.17423 0.81435 0.72692 0.67996 0.90869 0.88678 0.91869 0.20011 0.15901 0.21443 0.51804 0.27486 0.51631 0.27568 0.51667 0.25150 0.51701 0.25629 0.51435 0.23682 0.51214 0.21059 0.51146 0.27746 0.51105 0.27822 0.51086 0.26175 0.51096 0.26263 0.51105 0.27802 0.51140 0.27659 0.51708 0.26602 0.51281 0.27157 0.51408 0.27211 0.51475 0.27243 0.50737 0.27933 0.51105 0.27031 0.50873 0.26121 0.50812 0.28782 0.50914 0.26549 0.50945 0.26893 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O 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 H H H H H H -0.301670 -0.265016 -0.234034 0.550075 0.346434 -0.113972 -0.468324 -0.393701 -0.358982 -0.416923 -0.693195 -0.692673 -0.256218 -0.224659 -0.664473 -0.683168 0.207103 0.208016 0.231829 0.226699 0.248837 0.277270 0.211079 0.210732 0.227393 0.226410 0.210931 0.212016 0.216905 0.215617 0.213813 0.212824 0.213292 0.218640 0.230061 0.204055 0.225362 0.221613 0.00000 7.71001068e-03 9.17140230e-03 1.23766983e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0196 0.0233 0.3146 0.3161 -86.5975 -96.5703 -96.8967 2.6122 -3.2405 -0.5318 6.7573 -3.2154 -3.5419 2.6122 -3.2405 -0.5318 -18.2384 0.0784 -10.5450 -17.2931 -18.0847 9.6460 3.6319 -7.1001 -0.7312 -7.0748 -5151.4791 -1362.2283 -518.7004 201.5942 -94.3922 123.6690 122.9272 -22.2154 102.9313 -1129.0799 -996.3882 -317.5928 33.9160 -11.7304 51.3272 0 -696.1941774 4.518E-9 1.293E-5 5.0238929,-2.3905954,-2.6332975,1.9421379,-2.4092562,-0.3953454 C01 [X(C14H22O2)] 0.00771 0.0091714 0.123767 @ -0.000036754 0.000029354 0.000001990 -0.000011852 -0.000004146 -0.000036801 -0.000009963 0.000031189 0.000003501 -0.000001349 -0.000012467 0.000014992 0.000011441 0.000001500 0.000005179 -0.000011838 -0.000035567 0.000016508 -0.000014444 -0.000003683 -0.000008368 0.000015220 -0.000003846 -0.000008263 0.000006157 0.000000131 0.000004234 -0.000013036 0.000001329 -0.000009290 0.000013269 -0.000018925 0.000004950 0.000011026 -0.000008192 0.000000511 0.000036609 -0.000000393 -0.000000707 0.000003476 0.000038175 0.000061620 -0.000002287 0.000003643 -0.000012884 0.000000941 0.000026412 -0.000023727 -0.000001120 -0.000007664 0.000002112 0.000000100 -0.000002752 -0.000003468 0.000002061 -0.000000749 0.000002752 -0.000009403 0.000008054 -0.000000251 0.000005695 0.000001105 -0.000001805 0.000004977 0.000001103 0.000002965 -0.000004292 0.000010593 0.000005492 -0.000003427 -0.000001861 0.000003638 0.000005218 -0.000001672 0.000002508 -0.000002413 0.000001644 0.000004965 -0.000003343 0.000001265 -0.000001287 -0.000000035 0.000002673 0.000007989 0.000000721 -0.000008899 -0.000001423 -0.000000877 0.000002963 -0.000002210 0.000016381 -0.000010090 -0.000014201 -0.000004102 -0.000010082 -0.000009255 -0.000000927 0.000001372 -0.000000828 0.000000187 -0.000005422 0.000006086 -0.000002508 0.000000292 0.000003411 -0.000011425 -0.000002354 -0.000011603 0.000006152 -0.000013125 -0.000005185 0.000005765 -0.000010906 -0.000003848 200.14859999999993 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:38OOCC3C3CC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s2s5;s4;s4;s5s7;s5s8;s3;s3;s1;s2;s13;s14;s3;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000227895 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:38OOCC3C3CC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s2s5;s4;s4;s5s7;s5s8;s3;s3;s1;s2;s13;s14;s3;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22212.inp" -scrdir="/scratch/" chk=000227895-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 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 1 1 1 1 1 1 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 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 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 1 1 1 1 1 1 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 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| 0.000144 0.000041 0.062895 0.016058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.704606e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1105.0451738261 204 472 204 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:38OOCC3C3CC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s2s5;s4;s4;s5s7;s5s8;s3;s3;s1;s2;s13;s14;s3;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.422260 0.000000 6.552915 6.632360 0.000000 5.061031 5.144407 1.531344 0.000000 2.414556 2.502417 4.394659 2.863324 0.000000 1.454217 1.470739 5.918586 4.387381 1.524641 0.000000 4.865978 4.357295 2.565386 1.418386 2.454203 3.838378 0.000000 4.154851 4.841337 2.573166 1.419358 2.452049 3.865200 2.430506 0.000000 3.736108 3.007284 3.869053 2.465211 1.416109 2.532492 1.411511 2.812641 0.000000 2.744428 3.677610 3.875057 2.467131 1.414932 2.574524 2.815118 1.411423 2.438046 0.000000 7.151115 7.595734 1.552209 2.551698 5.174866 6.652314 3.641472 3.156892 4.825012 4.469186 0.000000 7.124806 7.239872 1.552481 2.549378 5.171497 6.657939 3.627024 3.166906 4.812865 4.476964 2.555087 0.000000 1.481749 2.989023 8.004276 6.503462 3.768195 2.461650 6.209256 5.612173 4.973856 4.203052 8.548684 8.606452 0.000000 2.993024 1.483825 6.606690 5.217736 3.014550 2.487935 4.600608 4.881814 3.499147 3.865637 7.743490 6.899292 3.704264 0.000000 2.504083 4.004196 8.485797 7.020893 4.408588 3.207902 6.727108 6.155955 5.529078 4.815177 8.802215 9.282021 1.536195 5.018261 0.000000 4.294455 2.417701 7.843859 6.525415 4.439459 3.775416 5.756125 6.336590 4.676593 5.379833 9.075114 8.075927 4.640475 1.528238 5.947044 0.000000 7.155299 6.898119 1.109101 2.143954 4.842511 6.330202 2.596144 3.453896 4.006244 4.611046 2.163186 2.163182 8.576235 6.915466 9.043427 8.023263 0.000000 2.119136 2.010549 6.381969 4.880641 2.185074 1.109471 4.193678 4.488408 2.866721 3.284192 6.978228 7.312338 2.643936 3.357406 2.874890 4.423027 6.705539 0.000000 5.850263 5.035048 2.762214 2.176610 3.444259 4.705544 1.097344 3.427430 2.173620 3.912438 3.871767 3.850256 7.136581 5.276397 7.621099 6.244890 2.326315 4.947272 0.000000 4.766239 5.766569 2.782248 2.181934 3.438360 4.740064 3.429874 1.097034 3.909582 2.167549 3.025650 3.047575 6.184888 5.705792 6.698070 7.174781 3.837376 5.385027 4.341419 0.000000 4.116737 2.772562 4.745053 3.456861 2.174215 2.715099 2.180581 3.909132 1.096547 3.430563 5.726793 5.704566 5.136788 3.456217 5.659980 4.351767 4.685055 2.806133 2.505510 5.006056 0.000000 2.340449 3.949395 4.756951 3.460241 2.164029 2.773035 3.908428 2.185173 3.423691 1.093365 5.189309 5.204324 3.706458 4.091842 4.333957 5.613363 5.588556 3.511829 5.005720 2.506188 4.325745 0.000000 6.865645 7.648290 2.205432 2.843329 5.170065 6.590654 4.125051 2.920163 5.122910 4.210278 1.105846 2.829792 8.243587 7.764152 8.481835 9.175563 3.095528 6.974008 4.592495 2.443939 6.121693 4.728362 0.000000 8.239979 8.623804 2.199876 3.510684 6.238468 7.730022 4.533343 4.187881 5.804259 5.537547 1.106045 2.789350 9.646637 8.711738 9.906017 10.001184 2.502325 8.059178 4.579500 3.956519 6.656771 6.242040 1.787029 0.000000 7.083803 7.499680 2.206749 2.797011 5.092406 6.493721 3.585330 3.448709 4.669848 4.564495 1.104836 3.523866 8.405946 7.854902 8.492153 9.181909 2.518997 6.645246 3.752185 3.522211 5.479141 5.316098 1.785977 1.792651 0.000000 7.045000 6.874839 2.206923 2.796772 5.091991 6.509325 3.562222 3.470431 4.651842 4.584073 3.523665 1.104885 8.513245 6.369603 9.333684 7.415553 2.515707 7.240267 3.713693 3.560859 5.441945 5.348438 3.852307 3.800471 4.381936 0.000000 8.216258 8.312487 2.200525 3.509461 6.236135 7.735392 4.524324 4.193580 5.796289 5.542534 2.785978 1.106093 9.697274 7.969467 10.335222 9.103132 2.506090 8.351969 4.565501 3.969363 6.640676 6.252226 3.157827 2.562620 3.800329 1.792831 0.000000 6.829710 7.272454 2.205122 2.836351 5.159366 6.589023 4.106308 2.925682 5.104334 4.212139 2.833402 1.105909 8.298421 6.878298 8.991293 8.138279 3.095233 7.314265 4.569200 2.468000 6.093365 4.739018 2.659406 3.169608 3.852994 1.785964 1.787430 0.000000 2.053425 3.770258 8.502919 7.046097 4.464394 3.322660 6.912902 6.011503 5.760240 4.637279 9.033132 8.950886 1.103475 4.139081 2.186003 5.025502 9.164227 3.687099 7.891275 6.433377 6.024492 3.935845 8.621598 10.114958 8.988006 8.853106 10.039887 8.524544 0.000000 2.121922 2.553262 8.435297 6.909647 4.070185 2.595030 6.417666 6.179283 5.083874 4.779512 9.119971 9.033228 1.107440 3.308324 2.198053 3.933021 8.901524 2.714038 7.249568 6.863997 5.030382 4.459445 8.919903 10.210274 8.969304 8.823915 10.132614 8.819786 1.797309 0.000000 2.609618 2.123762 6.873624 5.488282 3.270555 2.687127 5.132166 4.877818 4.097647 3.776549 7.922247 7.045331 3.275326 1.107579 4.734076 2.193324 7.337935 3.671267 5.941562 5.541112 4.274819 3.714632 7.789490 8.905886 8.103195 6.575619 8.133234 6.849186 3.438575 3.055956 0.000000 3.478933 2.127213 5.697318 4.400639 2.729648 2.803182 3.810098 4.236188 2.943061 3.482221 6.936985 5.914125 4.488133 1.108305 5.722961 2.190864 5.966044 3.725317 4.439945 5.079849 3.042919 3.928917 7.028643 7.850971 7.128174 5.322030 6.962148 5.969286 4.930651 4.257487 1.796509 0.000000 3.453830 4.757326 9.590563 8.121138 5.469016 4.181170 7.795530 7.248151 6.560423 5.896980 9.901692 10.370121 2.179571 5.733488 1.106456 6.471969 10.141017 3.812358 8.666821 7.766362 6.607531 5.368807 9.565525 11.004487 9.578373 10.400315 11.428293 10.061642 2.525359 2.552535 5.411435 6.549364 0.000000 2.831204 3.813765 8.234880 6.775801 4.189764 3.015821 6.321498 6.098650 5.100063 4.819428 8.543048 9.176400 2.199808 5.061683 1.104807 5.957062 8.683436 2.324367 7.120664 6.759455 5.097657 4.570070 8.341156 9.640702 8.122284 9.237130 10.207800 9.007008 3.113753 2.552772 5.015813 5.699381 1.784989 0.000000 2.740956 4.681123 8.252606 6.863399 4.525183 3.619743 6.773906 5.877382 5.727132 4.627689 8.401783 9.042553 2.183588 5.601884 1.103782 6.696821 8.901300 3.376951 7.724191 6.272004 6.037648 4.012297 7.974037 9.491236 8.096997 9.211573 10.063090 8.666204 2.535824 3.111803 5.221199 6.174685 1.792769 1.790133 0.000000 5.007074 3.393206 8.116902 6.903340 5.111788 4.632906 6.251349 6.711368 5.336862 5.873833 9.424879 8.142519 5.418043 2.174656 6.818318 1.105712 8.310569 5.396298 6.715968 7.463175 5.117919 6.077378 9.508238 10.296089 9.649520 7.385859 9.134677 8.175665 5.634693 4.782152 2.548951 2.535067 7.333224 6.926543 7.507209 0.000000 4.904574 2.662549 7.841768 6.574903 4.648214 4.087500 5.613575 6.611238 4.567014 5.755102 9.112840 8.174707 5.287200 2.178315 6.439667 1.104036 7.869933 4.559367 5.925451 7.539224 4.018742 6.158786 9.341396 10.005260 9.153025 7.484820 9.159010 8.381974 5.831198 4.531678 3.108831 2.542299 6.984216 6.266244 7.229438 1.792406 0.000000 4.345083 2.675571 8.731292 7.347160 4.992380 4.023058 6.584405 7.040393 5.389284 5.941919 9.883362 9.020083 4.325238 2.179642 5.601461 1.104091 8.951989 4.534103 7.121020 7.856964 5.023975 6.029362 9.926634 10.851263 9.933828 8.413242 10.070361 9.022932 4.654539 3.451366 2.537526 3.108439 5.954188 5.675365 6.453776 1.793187 1.788352 0.000000 C14H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:38OOCC3C3CC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s2s5;s4;s4;s5s7;s5s8;s3;s3;s1;s2;s13;s14;s3;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8571882 0.2441870 0.2103331 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= 49230 LenC2= 8843 LenP2D= 28307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.03D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.860251126557 -695.969371728202 -0.109120601644 -696.180214363011 -0.210842634809 -696.185774638019 -0.005560275009 -696.193408661736 -0.007634023716 -696.193999471826 -0.000590810091 -696.194036745980 -0.000037274154 -696.194040067817 -0.000003321836 -696.194143789618 -0.000103721801 -696.194143917727 -0.000000128109 -696.194144027849 -0.000000110122 -696.194144148627 -0.000000120779 -696.194144153213 -0.000000004586 -696.194144153451 -0.000000000238 -696.194144153481 -0.000000000030 -696.194144153474 0.000000000007 -696.194144153 16 6.925465623642e+02 -3.831232926014e+03 1.337447045670e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 402653184 MDV= 183882414 LenX= 183882414 LenY= 183840357 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943034. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.72D-15 1.00D-09 XBig12= 2.66D+02 6.91D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 6.90D+01 1.45D+00. 114 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 1.89D-01 4.53D-02. 114 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 3.87D-05 6.94D-04. 53 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 6.73D-09 1.28D-05. 3 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 5.27D-13 6.72D-08. 1 vectors produced by pass 6 Test12= 8.72D-15 1.00D-09 XBig12= 4.60D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 513 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.716 -3.377 142.109 2.016 11.845 129.749 313.232 -8.590 223.926 7.758 50.697 246.177 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2226.900S Sun Jan 7 09:02:11 2018 -18.76228 -18.75630 -9.98993 -9.93958 -9.92955 -9.90599 -9.90558 -9.90557 -9.89879 -9.89778 -9.89608 -9.89517 -9.88717 -9.88094 -9.88073 -9.88019 -0.95530 -0.89841 -0.77500 -0.72555 -0.69327 -0.67397 -0.66567 -0.65934 -0.61041 -0.60010 -0.55845 -0.54916 -0.53865 -0.51126 -0.49643 -0.45725 -0.44560 -0.43183 -0.41804 -0.40367 -0.40082 -0.39354 -0.37638 -0.37304 -0.36477 -0.36251 -0.36101 -0.34784 -0.33986 -0.33532 -0.33149 -0.32529 -0.31465 -0.31175 -0.30541 -0.29954 -0.29188 -0.28846 -0.27809 -0.27650 -0.24411 -0.22131 -0.21542 -0.21177 -0.20612 -0.03625 -0.02931 0.06956 0.07429 0.08623 0.09163 0.10040 0.10527 0.10655 0.11345 0.11494 0.11522 0.12680 0.13361 0.13711 0.14799 0.15339 0.15936 0.16321 0.16802 0.17334 0.17757 0.17826 0.18041 0.18571 0.18836 0.19081 0.19415 0.19568 0.19812 0.20888 0.21377 0.21679 0.22134 0.22671 0.23344 0.24814 0.25289 0.26792 0.26981 0.27472 0.28097 0.28361 0.28471 0.29335 0.29815 0.30237 0.31217 0.32450 0.32913 0.33315 0.34157 0.34999 0.35956 0.37255 0.37683 0.38464 0.38817 0.39669 0.39785 0.41192 0.42134 0.42621 0.43637 0.44789 0.45193 0.45489 0.46914 0.47323 0.48496 0.49486 0.51956 0.54061 0.55314 0.57648 0.58459 0.60388 0.63806 0.64230 0.66837 0.69479 0.71561 0.76510 0.78642 0.79677 0.82095 0.83458 0.87509 0.88671 0.89785 0.92459 0.92537 0.93302 0.94692 0.95466 0.97478 0.99222 1.00186 1.01492 1.03250 1.04392 1.07006 1.07433 1.07865 1.08505 1.09043 1.09491 1.10513 1.10665 1.11665 1.13260 1.14118 1.16111 1.16626 1.18784 1.21624 1.23011 1.23442 1.26202 1.28536 1.32443 1.36954 1.39153 1.42924 1.50404 1.71106 1.79348 22.34133 22.49901 22.51335 22.53854 22.57411 22.59395 22.61597 22.62684 22.62873 22.64007 22.66976 22.68987 22.74903 22.80208 41.53933 41.56270 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O 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 H H H H H H -0.301681 -0.265013 -0.234085 0.550231 0.346348 -0.113942 -0.468406 -0.393746 -0.358924 -0.416733 -0.693094 -0.692729 -0.256333 -0.224663 -0.664488 -0.683180 0.207088 0.208023 0.231855 0.226687 0.248777 0.277166 0.211070 0.210717 0.227362 0.226423 0.210947 0.212039 0.216942 0.215654 0.213863 0.212800 0.213303 0.218624 0.230049 0.204075 0.225369 0.221607 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 O O C C C C C C C C C C C C C C -0.301681 -0.265013 -0.026997 0.550231 0.346348 0.094081 -0.236551 -0.167060 -0.110147 -0.139567 -0.043945 -0.043319 0.176264 0.202000 -0.002513 -0.032130 0.00000 -7.89550126e-03 -2.43071677e-02 -1.21533940e-01 2.08716200e+02 -3.37694009e+00 1.42109133e+02 2.01565788e+00 1.18449277e+01 1.29749284e+02 -10.7090 -2.4046 -0.0008 -0.0004 -0.0002 4.7532 17.6921 33.2630 37.5323 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1287 33.1859 37.5266 43.9374 51.7417 83.1445 103.4304 110.3509 161.6150 182.7976 207.6511 219.1795 222.3751 233.3850 244.4717 256.3915 284.2912 304.6730 349.1016 379.8306 404.7961 408.6816 460.1598 482.9469 542.4569 566.6854 633.8618 644.7809 717.9096 752.9028 783.8237 800.5888 811.6634 833.1401 841.6493 857.6066 888.1860 893.9543 918.8849 926.9582 954.2255 964.5229 977.2879 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1.8433 2.5854 1.4523 1.7628 1.6522 1.2042 1.8198 1.9937 1.1547 1.1873 1.5049 1.3255 1.7020 1.1943 1.4481 1.2536 1.2859 1.1933 1.6107 2.1518 1.2640 1.2812 2.4712 1.0412 1.0452 1.0448 1.0511 1.0585 1.0487 1.0453 1.0869 1.0973 1.0853 2.3756 6.8434 6.4031 1.0551 1.0354 1.0403 1.0792 1.0786 1.0396 1.0363 1.0620 1.1063 1.1019 1.1000 1.0992 1.1005 1.0984 1.0996 1.0988 1.1013 1.1025 1.0875 1.0892 1.0959 1.0939 0.0005 0.0018 0.0022 0.0033 0.0045 0.0091 0.0180 0.0217 0.0458 0.0332 0.0407 0.0502 0.0481 0.0427 0.0483 0.0929 0.1210 0.1630 0.2275 0.3269 0.2888 0.3062 0.4960 0.4444 0.4942 0.6501 1.6026 0.9749 0.9146 1.3274 1.1438 0.4344 0.4297 0.8554 1.0286 0.5553 1.1990 1.4862 0.5897 2.3515 0.7733 0.9126 1.2412 0.8312 1.7955 1.8254 2.8064 1.0017 1.4510 1.2399 1.3461 1.8954 1.1090 1.3839 1.2983 0.9933 1.5661 1.7479 1.0599 1.1233 1.4788 1.3384 1.7260 1.2158 1.5116 1.3519 1.4022 1.3328 1.8221 2.4402 1.4450 1.4692 2.8898 1.3069 1.3166 1.3235 1.3347 1.3517 1.3512 1.3501 1.4091 1.4228 1.4324 3.1714 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