Gaussian 09 GINC-KIMIK2075 CBGUSER 000103904 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.14919999999995 0 1 AuxInfo=1/0/N:6,7,8,9,15,13,14,11,12,3,4,10,2,5,1/E:(1,2,3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.1/rA:35O1CCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s4;s4;s5;s10;s10;s11;s12;s13s14;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16998.inp" -scrdir="/scratch/" chk=000103904.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000103904 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 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 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 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 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 1 2 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 5 3 4 5 16 6 7 17 8 9 18 10 19 20 21 22 23 24 25 26 27 28 29 30 11 12 13 31 14 32 15 33 15 34 35 1.2309 1.5592 1.5614 1.5382 1.0949 1.5323 1.5334 1.0968 1.5332 1.5373 1.0969 1.4929 1.0937 1.0933 1.0961 1.0942 1.0945 1.0957 1.0955 1.0951 1.0939 1.0941 1.0957 1.0953 1.376 1.376 1.3949 1.082 1.3949 1.0856 1.3947 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 6 6 7 2 2 2 8 8 9 1 1 2 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 16 5 16 16 6 7 17 7 17 17 8 9 18 9 18 18 2 10 10 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 12 12 13 31 31 14 32 32 15 33 33 15 34 34 14 35 35 114.5169 111.094 106.9865 108.7289 105.3702 109.9297 114.7893 112.1987 107.5771 109.4228 106.8238 105.4451 112.5992 111.0792 109.6163 108.3387 108.0509 106.9521 121.2611 118.2286 120.4684 112.2034 111.7821 110.029 108.6535 106.8922 107.0312 110.8605 111.8598 110.5463 108.6819 107.1471 107.5694 110.9053 111.2473 111.4029 107.9415 106.7553 108.4074 111.6934 110.7653 111.2186 106.8047 108.2947 107.8755 118.5975 118.6085 122.7941 118.6025 123.8593 117.5241 118.5962 122.2513 119.1513 119.9997 120.0313 119.9683 120.0018 120.0117 119.9864 120.0057 119.9969 119.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 4 4 4 5 5 5 16 16 16 3 3 3 5 5 5 16 16 16 3 3 4 4 16 16 2 2 2 7 7 7 17 17 17 2 2 2 6 6 6 17 17 17 2 2 2 9 9 9 18 18 18 2 2 2 8 8 8 18 18 18 1 1 2 2 5 5 12 12 5 5 11 11 10 10 31 31 10 10 32 32 11 11 33 33 12 12 34 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 7 17 6 7 17 6 7 17 8 9 18 8 9 18 8 9 18 1 10 1 10 1 10 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 12 11 12 13 31 13 31 14 32 14 32 15 33 15 33 15 34 15 34 14 35 14 35 13 35 13 35 62.2683 -171.9943 -56.4641 -61.3866 64.3508 179.881 178.6233 -55.6393 59.8909 55.33 177.0443 -64.979 -179.7583 -58.044 59.9327 -61.9525 59.7617 177.7384 64.5866 -117.8085 -62.3133 115.2916 -177.188 0.417 70.1909 -52.1616 -170.938 -56.975 -179.3276 61.896 -170.655 66.9924 -51.7839 57.9562 -63.5249 176.6265 -173.4306 65.0883 -54.7602 -58.86 179.6589 59.8104 174.2618 54.108 -66.9763 51.0054 -69.1483 169.7673 -64.532 175.3143 54.23 64.079 -177.0 -57.0423 -171.7517 -52.8306 67.127 -55.5006 63.4204 -176.6219 -152.3321 27.649 29.9915 -150.0274 179.9936 1.397 0.0133 -178.5832 -179.9872 0.4097 -0.007 -179.6101 -0.0153 -179.697 178.6705 -1.0111 0.0026 -179.921 179.6183 -0.3053 0.0115 -179.9385 179.6933 -0.2567 -0.005 179.9449 179.9186 -0.1315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 210 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= 8515 NPrTT= 42570 LenC2= 8028 LenP2D= 26776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.93D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00147 0.00278 0.00327 0.00329 0.00411 0.00658 0.00884 0.01956 0.02146 0.02157 0.02158 0.02159 0.02203 0.02263 0.02289 0.02365 0.03245 0.03526 0.03719 0.04149 0.04614 0.04778 0.04993 0.05075 0.05238 0.05357 0.05368 0.05383 0.05427 0.05517 0.05537 0.05577 0.05592 0.06041 0.14535 0.15559 0.15828 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16014 0.16016 0.16025 0.16046 0.16095 0.16185 0.16916 0.17135 0.17604 0.18787 0.19943 0.20970 0.21985 0.22003 0.23105 0.24036 0.25202 0.26899 0.28147 0.28908 0.29064 0.29176 0.29398 0.30567 0.33616 0.34023 0.34094 0.34132 0.34158 0.34172 0.34215 0.34233 0.34256 0.34315 0.34396 0.34430 0.34475 0.34529 0.34710 0.35203 0.35262 0.35272 0.35364 0.35538 0.36248 0.40018 0.42779 0.43839 0.45681 0.46521 0.49665 0.50741 0.86755 RFO step: Lambda=-7.60473832D-08. 1 2 0.00068641 0.00000025 0.00000014 0.00000006 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.40240 2.98504 2.95974 2.90311 2.09370 2.92228 2.92763 2.09616 2.92201 2.92799 2.09247 2.85250 2.08577 2.08713 2.09084 2.09070 2.08962 2.08961 2.08978 2.09374 2.08648 2.08782 2.08940 2.09379 2.68626 2.69081 2.66872 2.06780 2.65987 2.06942 2.67147 2.07032 2.67698 2.07037 2.07091 1.99001 1.91998 1.85004 1.91777 1.86700 1.91640 1.98706 1.95114 1.83699 1.92765 1.88543 1.86828 1.95778 1.92529 1.87219 1.91795 1.90516 1.88336 2.08282 2.07884 2.12139 1.94086 1.95614 1.91667 1.87496 1.89152 1.88139 1.95187 1.94705 1.92332 1.88040 1.88146 1.87675 1.92066 1.93825 1.96304 1.87676 1.87631 1.88566 1.95011 1.93064 1.93639 1.87800 1.88706 1.87899 2.16075 2.05165 2.07073 2.10406 2.10335 2.07575 2.10891 2.05539 2.11889 2.09799 2.09126 2.09394 2.09476 2.09426 2.09416 2.08992 2.09599 2.09728 0.98155 -3.10214 -1.07996 -1.18177 1.01773 3.03991 3.03059 -1.05310 0.96908 0.89926 3.04357 -1.19259 3.06377 -1.07510 0.97192 -1.13998 1.00433 3.05135 1.32248 -1.80119 -0.88222 2.27729 -2.93112 0.22839 1.06065 -1.03839 -3.12903 -1.15117 3.03298 0.94234 3.09412 0.99508 -1.09556 0.90188 -1.20551 2.99430 3.13354 1.02615 -1.05722 -1.10115 3.07465 0.99128 3.06318 0.98714 -1.12857 0.91473 -1.16131 3.00616 -1.14748 3.05966 0.94395 1.02443 3.11626 -1.08283 -3.09132 -0.99949 1.08461 -1.01567 1.07617 -3.12293 3.05530 -0.07466 -0.10417 3.04906 -3.12940 0.00510 0.00044 3.13494 3.13402 -0.00561 0.00344 -3.13618 -0.00359 3.13789 -3.13820 0.00328 -0.00417 3.13885 3.13538 -0.00478 0.00287 -3.13979 -3.13861 0.00191 0.00099 -3.13953 3.14114 0.00063 0.00011 -0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00008 0.00004 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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-0.00021 -0.00031 -0.00036 -0.00042 -0.00052 -0.00010 -0.00015 -0.00025 0.00020 0.00037 0.00041 0.00058 0.00038 0.00055 0.00008 -0.00003 -0.00004 0.00000 -0.00010 -0.00012 0.00006 -0.00005 -0.00006 0.00000 -0.00002 -0.00012 -0.00012 -0.00014 -0.00024 -0.00015 -0.00017 -0.00027 -0.00046 -0.00048 -0.00060 -0.00030 -0.00032 -0.00044 -0.00019 -0.00021 -0.00034 0.00005 -0.00004 -0.00002 0.00009 0.00000 0.00003 0.00001 -0.00008 -0.00005 0.00085 0.00100 0.00068 0.00083 0.00008 0.00025 -0.00008 0.00010 -0.00001 -0.00002 0.00014 0.00012 -0.00001 -0.00005 -0.00018 -0.00022 -0.00012 -0.00011 -0.00010 -0.00010 0.00003 0.00004 0.00008 0.00008 0.00003 0.00002 0.00003 0.00002 2.40254 2.98501 2.95989 2.90297 2.09374 2.92227 2.92759 2.09613 2.92192 2.92803 2.09242 2.85239 2.08577 2.08714 2.09088 2.09073 2.08963 2.08962 2.08980 2.09373 2.08651 2.08783 2.08944 2.09380 2.68623 2.69088 2.66885 2.06777 2.65987 2.06939 2.67146 2.07032 2.67704 2.07039 2.07091 1.98989 1.91986 1.85012 1.91782 1.86687 1.91666 1.98687 1.95130 1.83706 1.92766 1.88542 1.86823 1.95793 1.92509 1.87235 1.91794 1.90514 1.88329 2.08245 2.07902 2.12157 1.94093 1.95616 1.91671 1.87500 1.89137 1.88138 1.95190 1.94724 1.92324 1.88030 1.88139 1.87678 1.92062 1.93833 1.96308 1.87675 1.87619 1.88568 1.95012 1.93076 1.93638 1.87786 1.88711 1.87896 2.16059 2.05179 2.07075 2.10407 2.10351 2.07558 2.10887 2.05535 2.11897 2.09796 2.09132 2.09391 2.09481 2.09431 2.09407 2.08991 2.09602 2.09726 0.98133 -3.10236 -1.08012 -1.18187 1.01762 3.03987 3.03020 -1.05350 0.96875 0.89911 3.04336 -1.19290 3.06341 -1.07552 0.97140 -1.14008 1.00418 3.05110 1.32269 -1.80083 -0.88181 2.27786 -2.93074 0.22894 1.06073 -1.03842 -3.12908 -1.15116 3.03288 0.94222 3.09418 0.99503 -1.09562 0.90188 -1.20553 2.99418 3.13342 1.02602 -1.05746 -1.10130 3.07449 0.99101 3.06272 0.98666 -1.12917 0.91443 -1.16163 3.00572 -1.14768 3.05945 0.94361 1.02448 3.11622 -1.08284 -3.09123 -0.99949 1.08463 -1.01565 1.07609 -3.12298 3.05615 -0.07366 -0.10349 3.04989 -3.12932 0.00536 0.00037 3.13504 3.13401 -0.00563 0.00358 -3.13606 -0.00360 3.13784 -3.13838 0.00305 -0.00429 3.13874 3.13528 -0.00487 0.00290 -3.13975 -3.13853 0.00200 0.00101 -3.13951 3.14117 0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000015 0.003547 0.000686 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.011271e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 5 3 4 5 16 6 7 17 8 9 18 10 19 20 21 22 23 24 25 26 27 28 29 30 11 12 13 31 14 32 15 33 15 34 35 1.2713 1.5796 1.5662 1.5363 1.1079 1.5464 1.5492 1.1092 1.5463 1.5494 1.1073 1.5095 1.1037 1.1045 1.1064 1.1064 1.1058 1.1058 1.1059 1.108 1.1041 1.1048 1.1057 1.108 1.4215 1.4239 1.4122 1.0942 1.4075 1.0951 1.4137 1.0956 1.4166 1.0956 1.0959 -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 = 0.0001|-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 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 3 3 3 4 4 5 2 2 2 6 6 7 2 2 2 8 8 9 1 1 2 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 16 5 16 16 6 7 17 7 17 17 8 9 18 9 18 18 2 10 10 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 12 12 13 31 31 14 32 32 15 33 33 15 34 34 14 35 35 114.0193 110.0069 105.9994 109.8799 106.9713 109.8018 113.85 111.7922 105.2517 110.4462 108.0269 107.0446 112.1727 110.3109 107.2688 109.8904 109.1579 107.9087 119.3368 119.1085 121.5469 111.203 112.0787 109.8172 107.4272 108.3762 107.7959 111.8342 111.558 110.1982 107.7388 107.7997 107.53 110.0456 111.0534 112.4739 107.5304 107.5046 108.0401 111.733 110.6177 110.9472 107.6013 108.1204 107.6581 123.8016 117.551 118.6441 120.5536 120.5133 118.9319 120.8314 117.765 121.4035 120.2058 119.8202 119.974 120.0211 119.9922 119.9867 119.7434 120.0914 120.1652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 4 4 4 5 5 5 16 16 16 3 3 3 5 5 5 16 16 16 3 3 4 4 16 16 2 2 2 7 7 7 17 17 17 2 2 2 6 6 6 17 17 17 2 2 2 9 9 9 18 18 18 2 2 2 8 8 8 18 18 18 1 1 2 2 5 5 12 12 5 5 11 11 10 10 31 31 10 10 32 32 11 11 33 33 12 12 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 7 17 6 7 17 6 7 17 8 9 18 8 9 18 8 9 18 1 10 1 10 1 10 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 12 11 12 13 31 13 31 14 32 14 32 15 33 15 33 15 34 15 34 14 35 14 35 13 35 13 56.2387 -177.7394 -61.8769 -67.7103 58.3116 174.1741 173.64 -60.3381 55.5244 51.5238 174.3838 -68.3305 175.5411 -61.5989 55.6868 -65.3159 57.5441 174.8298 75.7727 -103.2008 -50.5475 130.479 -167.9406 13.0859 60.7707 -59.4954 -179.2804 -65.957 173.7769 53.9919 177.2801 57.0139 -62.771 51.6737 -69.0704 171.5609 179.5384 58.7942 -60.5745 -63.0912 176.1647 56.796 175.5073 56.5589 -64.6624 52.4102 -66.5382 172.2405 -65.746 175.3056 54.0843 58.6957 178.5488 -62.0414 -177.1195 -57.2664 62.1433 -58.1934 61.6597 -178.9305 175.0557 -4.2777 -5.9685 174.698 -179.3012 0.2925 0.0254 179.6191 179.566 -0.3213 0.1971 -179.6902 -0.2056 179.7878 -179.8056 0.1878 -0.2391 179.8431 179.644 -0.2738 0.1645 -179.8969 -179.8289 0.1097 0.0565 -179.882 179.9743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:6,7,8,9,15,13,14,11,12,3,4,10,2,5,1/E:(1,2,3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.1/rA:35O1CCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s4;s4;s5;s10;s10;s11;s12;s13s14;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417899 0.000000 3.067071 1.559228 0.000000 3.003539 1.561416 2.624832 0.000000 1.230907 1.538188 2.554128 2.519207 0.000000 2.996638 2.604366 1.532320 3.199152 3.110350 0.000000 3.704179 2.566906 1.533359 3.974010 3.091758 2.502368 0.000000 4.447735 2.574654 3.091664 1.533248 3.904264 3.743844 4.458952 0.000000 3.503055 2.555020 3.969881 1.537346 2.961539 4.623298 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4.750508 5.146065 5.579820 5.751389 2.746227 3.613798 4.449059 5.623187 4.350199 5.253211 3.912714 5.037496 3.490522 0.000000 2.408668 4.188882 4.908671 5.027450 2.658034 5.138315 4.817037 6.512521 5.083462 2.163225 3.428375 1.095088 3.916967 2.187854 3.448232 4.650007 5.951636 4.907718 4.347721 5.680685 5.950208 5.061883 3.996451 5.744077 7.191301 6.883101 6.860424 4.243617 5.937788 5.514502 4.339360 0.000000 5.834965 5.164067 5.938920 6.312966 4.757774 7.233902 5.320262 7.189014 6.059783 3.451017 2.175641 3.917740 1.095564 3.441514 2.178601 4.445425 6.385830 7.052165 7.156177 7.903266 7.873003 4.492427 5.175002 6.189968 8.024174 6.748379 7.739239 5.743170 7.084487 5.501683 2.486399 5.012491 0.000000 4.839597 6.072183 6.810548 7.078462 4.681963 7.337130 6.310695 8.499669 6.876837 3.453239 3.922587 2.173300 3.441165 1.095593 2.181390 6.151989 7.771082 7.191971 6.632846 8.005862 8.045975 6.202559 5.466633 7.196208 9.224681 8.631789 8.940623 6.003258 7.782460 6.991871 5.016665 2.525863 4.347586 0.000000 6.128613 6.433642 7.206497 7.572426 5.449706 8.171960 6.507567 8.763269 7.257667 3.941952 3.442585 3.439360 2.180121 2.183541 1.095876 6.071095 7.937580 8.032139 7.756150 8.897459 8.832407 5.975713 5.940288 7.376773 9.557106 8.572413 9.288113 6.594909 8.244286 6.981405 4.335082 4.357996 2.510482 2.514846 0.000000 0.9618450 0.3689088 0.3403934 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= 188 188 188 188 188 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 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= 8515 NPrTT= 42570 LenC2= 7998 LenP2D= 26588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.37D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 187 187 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -619.476987741661 -619.613757117712 -0.136769376051 -619.765957332908 -0.152200215196 -617.873285121138 1.892672211770 -619.597938900569 -1.724653779431 -619.841654732798 -0.243715832229 -619.852418671742 -0.010763938944 -619.853006201518 -0.000587529776 -619.853180053573 -0.000173852055 -619.853181706356 -0.000001652782 -619.853389057379 -0.000207351024 -619.853389286978 -0.000000229599 -619.853389345830 -0.000000058851 -619.853389515074 -0.000000169244 -619.853389521743 -0.000000006669 -619.853389522859 -0.000000001116 -619.853389522962 -0.000000000102 -619.853389522972 -0.000000000010 -619.853389523 18 6.174462295216e+02 -3.472416684430e+03 1.219335707470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.15132903e-01 -8.70437053e-02 1.05499001e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 0.016440761 -0.001267576 -0.051249460 0.004465837 0.000253443 -0.005291673 0.001836852 0.003363327 -0.002873156 0.000137028 -0.005510350 0.001212324 -0.006369337 -0.002124075 0.036362227 0.003103661 0.000465142 -0.001708600 -0.001444299 -0.000014852 0.001626338 0.003100932 0.005534372 -0.001902327 -0.002221280 0.000274991 -0.002984682 0.046934970 0.001206122 -0.002558139 -0.016756966 0.009021201 0.025970556 -0.023387513 -0.010897512 -0.016544092 -0.004130763 0.006508585 0.011762623 -0.007585041 -0.005596111 -0.009663794 -0.012821975 0.000383249 0.004982180 -0.004437701 -0.000151531 0.007072683 0.004780128 -0.005328516 0.006094723 0.001395837 0.003408601 -0.007382161 -0.004417398 -0.001614233 -0.004479512 0.002441805 -0.005827374 -0.004114601 0.004845105 0.005572663 0.002284565 -0.004658804 0.000479015 0.007453190 -0.005806800 0.001635434 -0.004375271 0.004100722 0.004864796 -0.000532336 0.001426136 -0.006276650 -0.000901020 -0.002123353 0.000626438 0.007525465 0.005635759 0.005286722 0.000855601 -0.006304330 0.000056040 -0.004262001 0.003916107 -0.005039717 -0.000020469 -0.003699706 -0.000274659 0.006673603 0.008416123 0.001231516 0.001209048 0.006571268 0.000002179 -0.004393639 -0.002148390 0.002741145 0.005673981 -0.004792472 -0.002783106 -0.003587639 -0.006442906 -0.000208718 0.002065464 0.051249460 0.009928368 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -619.867547995396 -619.867581690368 -0.000033694972 -619.867581619942 0.000000070425 -619.867581771007 -0.000000151065 -619.867581800068 -0.000000029060 -619.867581803143 -0.000000003075 -619.867581803523 -0.000000000381 -619.867581803539 -0.000000000016 -619.867581803533 0.000000000006 -619.867581804 9 6.164998339411e+02 -3.445186628490e+03 1.206328332025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 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 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 -18.747192 -9.982146 -9.922423 -9.921272 -9.920893 -9.918400 -9.916462 -9.912896 -9.905841 -9.904592 -9.899515 -9.880069 -9.879633 -9.876600 -9.871017 -0.942054 -0.786786 -0.746197 -0.698753 -0.695719 -0.685332 -0.631308 -0.609921 -0.605624 -0.572854 -0.553794 -0.517417 -0.512615 -0.478123 -0.456962 -0.431189 -0.413075 -0.407326 -0.401330 -0.395168 -0.383509 -0.377108 -0.371596 -0.350058 -0.346305 -0.345061 -0.333649 -0.332177 -0.327618 -0.321333 -0.312975 -0.306470 -0.303610 -0.294095 -0.287281 -0.280521 -0.267617 -0.263498 -0.238538 -0.234382 -0.194584 -0.094859 -0.047949 -0.008406 0.070684 0.086107 0.089131 0.105790 0.108900 0.113115 0.118889 0.120792 0.124194 0.128258 0.133356 0.142397 0.151445 0.155948 0.159427 0.162029 0.165148 0.169750 0.177764 0.182147 0.187231 0.197530 0.200932 0.206489 0.213279 0.214834 0.220306 0.225010 0.231778 0.247168 0.249021 0.257181 0.266176 0.269215 0.278497 0.282411 0.286352 0.306605 0.318325 0.324241 0.330590 0.336985 0.341987 0.345082 0.350025 0.356152 0.366572 0.372716 0.375674 0.389852 0.396105 0.401678 0.403441 0.408768 0.415154 0.427877 0.436947 0.444219 0.451030 0.472847 0.482568 0.492865 0.495892 0.513799 0.522571 0.529867 0.546151 0.557030 0.589622 0.606914 0.609444 0.617008 0.636747 0.658965 0.675987 0.687016 0.723646 0.743908 0.801415 0.809302 0.827100 0.872140 0.879540 0.902651 0.908846 0.919556 0.950515 0.963716 0.972392 0.995920 1.015233 1.042016 1.049597 1.059004 1.074163 1.089814 1.102920 1.112277 1.132152 1.134631 1.149093 1.158839 1.180927 1.202782 1.208354 1.215674 1.232950 1.273375 1.289834 1.319718 1.331389 1.361958 1.412974 1.484409 1.507238 1.783072 22.321776 22.483242 22.543031 22.545800 22.574171 22.601386 22.647588 22.660623 22.664218 22.671781 22.680374 22.699321 22.709014 22.768937 41.589225 29.116544 15.955306 15.953326 15.956012 15.954368 15.955529 15.955629 15.954309 15.959793 15.956535 15.959447 15.956758 15.956650 15.956673 15.956675 2.599418 1.509440 1.363420 1.394916 1.587557 1.618048 1.482262 1.341185 1.357033 1.552721 1.461638 1.340504 1.397120 1.143870 1.331077 1.144207 1.279668 1.300148 1.173285 0.989996 1.189999 1.221429 1.392041 1.136722 1.067831 1.406195 1.090787 1.038208 1.231754 1.345915 1.423280 1.402029 1.237074 1.183648 1.225163 1.300840 1.288411 1.387836 1.175503 1.336037 2.298146 1.739891 1.379957 1.725955 1.162445 1.077841 1.401545 1.154184 1.093700 1.273177 1.247700 1.041142 1.064288 1.223699 1.142258 1.282448 1.324251 0.992377 1.207811 0.950197 1.144569 1.119400 0.971653 1.164619 1.230367 1.555310 1.115218 0.955418 1.164193 1.222109 1.291952 1.382825 1.250393 1.488579 1.438181 1.386091 1.439802 1.456808 1.503314 1.684499 1.472359 1.412664 1.525615 1.338365 1.376321 1.532226 1.576548 1.704750 1.609511 1.867284 1.535893 1.479006 1.549047 1.868785 1.859463 1.614663 2.041408 1.997425 2.108215 2.497778 2.115935 2.331640 2.154131 2.348711 2.080447 2.164179 1.970835 2.312647 2.082540 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13253 0.85913 0.97324 0.87210 1.33470 0.96390 1.06877 0.44192 0.35609 0.22431 1.17434 0.81394 0.72053 0.63283 0.86151 0.86600 0.89253 0.06267 0.02842 0.09668 1.17437 0.81411 0.72370 0.58021 0.86931 0.83485 0.88976 0.06314 0.03049 0.08681 1.17434 0.81414 0.72272 0.56870 0.84882 0.83955 0.91583 0.02444 0.03167 0.13643 1.17466 0.81364 0.78709 0.43248 0.92997 0.65798 0.85778 0.02837 0.19032 0.05411 1.17424 0.81432 0.72265 0.70514 0.91019 0.91575 0.88373 0.22737 0.20877 0.16187 1.17425 0.81428 0.72260 0.71344 0.90216 0.88516 0.91654 0.18308 0.17557 0.23837 1.17425 0.81429 0.72361 0.70345 0.88765 0.92074 0.89524 0.18116 0.23716 0.20167 1.17426 0.81427 0.72301 0.70964 0.90807 0.88086 0.91322 0.21488 0.16788 0.22211 1.17439 0.81381 0.75288 0.48493 0.90179 0.77864 0.91670 -0.10316 0.22259 -0.24629 1.17440 0.81395 0.75484 0.56249 0.93110 0.74450 0.92883 0.09293 0.23269 0.13134 1.17441 0.81399 0.75537 0.55816 0.91633 0.72848 0.95725 0.03541 0.21499 0.20363 1.17441 0.81410 0.75416 0.52851 0.91163 0.75798 0.93744 -0.01011 0.24551 0.13419 1.17441 0.81413 0.75463 0.53583 0.92859 0.75369 0.92411 0.06344 0.24049 0.03923 1.17445 0.81413 0.75886 0.53716 0.93843 0.73921 0.91472 0.13884 0.23602 -0.02262 0.51934 0.28498 0.51842 0.26353 0.51434 0.23861 0.50796 0.23844 0.51328 0.26768 0.51084 0.28872 0.51244 0.27657 0.51087 0.26206 0.51105 0.27353 0.51064 0.27291 0.51057 0.28411 0.51364 0.26046 0.51193 0.24900 0.51124 0.27455 0.51017 0.29206 0.51752 0.25424 0.50958 0.20997 0.51568 0.25468 0.51544 0.25206 0.51540 0.25175 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 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 -0.226694 -0.149447 -0.066757 -0.076648 0.073620 -0.724003 -0.725448 -0.739225 -0.728204 0.303718 -0.367068 -0.358015 -0.247827 -0.228560 -0.229196 0.195681 0.218050 0.247059 0.253592 0.219041 0.200434 0.210989 0.227077 0.215421 0.216446 0.205318 0.225895 0.239075 0.214209 0.197772 0.228249 0.280447 0.229644 0.232501 0.232854 0.00000 -4.20325718e-01 2.57897100e-01 1.04375183e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0684 0.6555 2.6530 2.9342 -81.5846 -94.5962 -92.6559 -1.0814 1.6911 -0.6894 8.0276 -4.9840 -3.0436 -1.0814 1.6911 -0.6894 -81.7026 3.4107 2.4364 3.9947 8.0998 -6.2188 -31.0778 6.9022 -6.9356 -1.5843 -3062.5484 -1058.8956 -665.1146 85.1576 -28.3456 132.9407 49.6410 -14.3763 44.4322 -745.1051 -631.8915 -301.7932 28.4393 -5.0777 39.6479 0 -619.8675818 4.801E-9 2.864E-5 5.9683401,-3.7054719,-2.2628682,-0.8040202,1.2572983,-0.5125778 C01 [X(C14H20O1)] -0.4203257 0.2578971 1.0437518 @ 0.000071445 -0.000009583 -0.000098798 -0.000052066 -0.000008030 -0.000058630 -0.000010672 0.000020905 0.000026517 0.000069450 0.000025276 -0.000005769 -0.000068308 0.000030342 0.000161370 -0.000023563 -0.000035708 0.000014404 0.000016217 -0.000019735 -0.000022386 -0.000035645 0.000000127 -0.000011745 -0.000009307 0.000019252 0.000003288 0.000015946 0.000014959 -0.000005764 0.000087026 -0.000027713 -0.000042038 -0.000027238 -0.000006920 -0.000029498 -0.000042908 0.000003076 0.000026332 0.000021814 -0.000010276 -0.000016421 -0.000010295 -0.000006136 0.000028301 0.000013537 -0.000006388 0.000014547 -0.000005030 0.000008396 -0.000002901 0.000005344 -0.000008408 0.000010038 -0.000000032 0.000017035 -0.000006663 0.000005095 0.000004676 0.000003775 -0.000001332 0.000020962 -0.000006329 -0.000015401 0.000001601 0.000010661 -0.000018090 0.000008057 0.000008394 0.000001934 0.000002131 0.000010477 0.000011354 0.000001414 -0.000006391 0.000006775 0.000001836 -0.000002820 0.000013625 0.000004607 -0.000005554 0.000008266 -0.000006023 -0.000012234 0.000004148 -0.000017090 -0.000008906 0.000008516 -0.000001649 0.000000648 -0.000020295 0.000005947 0.000010018 0.000002706 -0.000003045 0.000010851 -0.000007810 -0.000013915 0.000001460 -0.000010617 -0.000000834 0.000003352 -0.000004590 -0.000009145 -0.000001586 184.14919999999995 AuxInfo=1/0/N:6,7,8,9,15,13,14,11,12,3,4,10,2,5,1/E:(1,2,3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.1/rA:35O1CCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s4;s4;s5;s10;s10;s11;s12;s13s14;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000103904 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:6,7,8,9,15,13,14,11,12,3,4,10,2,5,1/E:(1,2,3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.1/rA:35O1CCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s4;s4;s5;s10;s10;s11;s12;s13s14;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11511.inp" -scrdir="/scratch/" chk=000103904-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 000103904 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 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 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 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 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| 0.000295 0.000066 0.120064 0.029206 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.140003e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1002.4909043272 190 440 190 56 56 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 0 184.14919999999995 AuxInfo=1/0/N:6,7,8,9,15,13,14,11,12,3,4,10,2,5,1/E:(1,2,3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.1/rA:35O1CCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s4;s4;s5;s10;s10;s11;s12;s13s14;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.426940 0.000000 3.148077 1.579613 0.000000 2.927194 1.566225 2.638621 0.000000 1.271297 1.536259 2.552601 2.539598 0.000000 3.129292 2.619532 1.546405 3.142839 3.160864 0.000000 3.755765 2.590812 1.549235 4.003184 3.025863 2.542695 0.000000 4.377420 2.583011 3.059530 1.546261 3.924670 3.575393 4.495410 0.000000 3.432373 2.557047 3.989030 1.549425 3.016604 4.608752 5.143020 2.534139 0.000000 2.400368 2.658034 3.598127 3.802083 1.509478 4.437851 3.489878 5.115357 3.886425 0.000000 3.709758 3.109389 4.017868 4.315349 2.585852 5.203898 3.692927 5.371491 4.267425 1.421507 0.000000 2.792061 3.928260 4.737136 4.940355 2.508861 5.289786 4.490838 6.360171 4.914545 1.423914 2.447200 0.000000 4.859846 4.520925 5.346970 5.696856 3.870191 6.513591 4.788561 6.742629 5.489286 2.460906 1.412227 2.822181 0.000000 4.198990 5.116660 5.903107 6.182071 3.817355 6.578230 5.424029 7.551958 6.006043 2.462335 2.826994 1.407544 2.447916 0.000000 5.059519 5.360227 6.162668 6.504032 4.353979 7.111410 5.553811 7.720459 6.254001 2.846077 2.449839 2.446042 1.413678 1.416598 0.000000 3.316310 1.107938 2.165054 2.166476 2.177346 3.525651 2.781993 2.832416 2.733904 2.725148 2.629420 4.135961 3.991624 5.110028 5.055781 0.000000 4.134751 2.155793 1.109240 2.836076 3.471096 2.164128 2.153593 2.661908 4.209726 4.460052 4.631969 5.704432 5.948403 6.813552 6.921329 2.393242 0.000000 2.582777 2.169977 2.917891 1.107288 2.706744 2.849185 4.330411 2.177332 2.163779 4.145825 4.949091 5.063082 6.317744 6.405211 6.945469 3.064934 3.294950 0.000000 2.485246 2.893591 2.200964 3.498665 2.857862 1.103741 2.851853 4.294181 4.783096 4.082433 5.083915 4.672721 6.316728 5.986450 6.704224 3.895373 3.094954 3.016662 0.000000 3.413375 2.897401 2.212503 2.825471 3.593164 1.104461 3.517434 3.056740 4.313556 5.024252 5.818176 5.901140 7.186328 7.249751 7.813821 3.849146 2.509339 2.320764 1.779962 0.000000 4.129090 3.568303 2.185328 4.153071 4.140304 1.106423 2.734766 4.333452 5.655360 5.285525 5.959484 6.093901 7.206752 7.313644 7.808469 4.336743 2.514070 3.894567 1.792316 1.786326 0.000000 4.285588 2.797431 2.213389 4.272812 3.293832 3.519218 1.106352 4.704914 5.194351 3.387920 3.153125 4.502658 4.136308 5.235546 5.085051 2.538054 2.533510 4.831958 3.859747 4.389377 3.769534 0.000000 3.323174 2.931358 2.209486 4.386384 2.774444 2.800325 1.105782 5.170754 5.407349 3.047474 3.513941 3.759901 4.488194 4.679278 4.994068 3.277241 3.091977 4.551018 2.663783 3.847183 3.061855 1.786685 0.000000 4.664790 3.546416 2.192219 4.815923 4.072600 2.793913 1.105772 5.071220 6.078943 4.565755 4.730341 5.478987 5.735190 6.362576 6.478270 3.744208 2.467088 5.069441 3.232390 3.783766 2.526512 1.787371 1.783837 0.000000 5.016030 3.538298 4.108649 2.187716 4.722889 4.414251 5.579099 1.105866 2.714781 5.932716 6.233654 7.108748 7.578918 8.311892 8.521515 3.802842 3.728136 2.553175 5.069563 3.696070 5.168136 5.804763 6.209618 6.142085 0.000000 4.972352 2.819223 3.324563 2.202133 4.261433 4.209383 4.536816 1.107961 2.846111 5.208531 5.163895 6.556763 6.461362 7.619127 7.581943 2.622287 2.730356 3.105528 4.982091 3.898716 4.881738 4.493651 5.329893 5.109787 1.785676 0.000000 4.628748 2.903215 2.778771 2.217035 4.277519 3.023654 4.237295 1.104120 3.512404 5.556131 5.880124 6.774674 7.273159 8.010925 8.231242 3.302235 2.206487 2.513931 3.918161 2.432315 3.577555 4.615445 4.986310 4.597564 1.782284 1.790067 0.000000 2.916992 2.811614 4.324299 2.211128 2.661213 4.857985 5.305160 3.510184 1.104826 3.348581 3.932363 4.143419 5.048395 5.214945 5.603621 3.087165 4.786577 2.511782 4.782415 4.684693 5.950980 5.379744 5.345474 6.318054 3.738355 3.866027 4.384760 0.000000 4.207337 3.525604 4.821814 2.197658 4.008896 5.244900 6.100004 2.762829 1.105662 4.939195 5.353728 5.872998 6.536883 6.968456 7.262100 3.757733 4.935535 2.518107 5.448915 4.739102 6.271411 6.209759 6.394198 6.975492 2.478787 3.192408 3.755170 1.783791 0.000000 4.151768 2.828280 4.272833 2.203599 3.436560 5.190477 5.258364 2.808508 1.107987 3.983351 3.980888 5.129601 5.107715 6.046542 6.040376 2.545781 4.346214 3.096282 5.465779 5.013755 6.175127 5.077918 5.623222 6.205314 3.069039 2.670942 3.856235 1.791570 1.786990 0.000000 4.087075 2.771582 3.652550 3.933240 2.834034 5.031182 3.454705 4.731948 3.961351 2.190333 1.094233 3.446759 2.164919 3.921080 3.433251 1.960937 4.028274 4.750508 5.146066 5.579821 5.751389 2.746228 3.613798 4.449060 5.623187 4.350199 5.253211 3.912714 5.037497 3.490522 0.000000 2.408668 4.188881 4.908671 5.027449 2.658034 5.138315 4.817037 6.512521 5.083462 2.163225 3.428374 1.095088 3.916967 2.187855 3.448232 4.650007 5.951636 4.907718 4.347720 5.680684 5.950208 5.061883 3.996451 5.744077 7.191301 6.883101 6.860423 4.243617 5.937789 5.514502 4.339360 0.000000 5.834965 5.164067 5.938919 6.312966 4.757774 7.233902 5.320262 7.189014 6.059783 3.451017 2.175642 3.917741 1.095564 3.441514 2.178601 4.445426 6.385830 7.052166 7.156177 7.903266 7.873003 4.492428 5.175002 6.189969 8.024174 6.748379 7.739239 5.743170 7.084488 5.501683 2.486399 5.012491 0.000000 4.839598 6.072184 6.810548 7.078463 4.681964 7.337131 6.310696 8.499670 6.876837 3.453240 3.922588 2.173301 3.441165 1.095594 2.181391 6.151990 7.771083 7.191971 6.632846 8.005862 8.045975 6.202559 5.466633 7.196209 9.224682 8.631790 8.940623 6.003259 7.782460 6.991872 5.016666 2.525863 4.347587 0.000000 6.128613 6.433642 7.206497 7.572426 5.449706 8.171960 6.507567 8.763269 7.257667 3.941953 3.442586 3.439360 2.180122 2.183541 1.095876 6.071096 7.937580 8.032139 7.756150 8.897459 8.832407 5.975713 5.940288 7.376774 9.557107 8.572413 9.288113 6.594909 8.244286 6.981405 4.335082 4.357996 2.510483 2.514845 0.000000 C14H20O 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 0 184.14919999999995 AuxInfo=1/0/N:6,7,8,9,15,13,14,11,12,3,4,10,2,5,1/E:(1,2,3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.1/rA:35O1CCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s4;s4;s5;s10;s10;s11;s12;s13s14;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9618450 0.3689088 0.3403934 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= 8515 NPrTT= 42570 LenC2= 7998 LenP2D= 26588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.37D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -619.512547777495 -619.637947078244 -0.125399300749 -619.744020833631 -0.106073755387 -617.380107879130 2.363912954501 -619.542948109204 -2.162840230074 -619.850223777016 -0.307275667812 -619.863693089765 -0.013469312748 -619.867012472395 -0.003319382630 -619.867454782150 -0.000442309755 -619.867459062128 -0.000004279978 -619.867604532874 -0.000145470746 -619.867604246331 0.000000286543 -619.867604960898 -0.000000714567 -619.867605068625 -0.000000107727 -619.867605100635 -0.000000032010 -619.867605106008 -0.000000005373 -619.867605106087 -0.000000000079 -619.867605106124 -0.000000000038 -619.867605106133 -0.000000000008 -619.867605106 19 6.164997032465e+02 -3.445186378647e+03 1.206328165967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 402653184 MDV= 237894080 LenX= 237894080 LenY= 237857539 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= 18145 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123614. 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= 18145 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= 7.50D-15 1.00D-09 XBig12= 3.29D+02 1.16D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.50D-15 1.00D-09 XBig12= 7.14D+01 1.84D+00. 105 vectors produced by pass 2 Test12= 7.50D-15 1.00D-09 XBig12= 2.35D-01 5.81D-02. 105 vectors produced by pass 3 Test12= 7.50D-15 1.00D-09 XBig12= 3.34D-05 5.94D-04. 50 vectors produced by pass 4 Test12= 7.50D-15 1.00D-09 XBig12= 5.16D-09 6.20D-06. 3 vectors produced by pass 5 Test12= 7.50D-15 1.00D-09 XBig12= 4.33D-13 4.00D-08. 2 vectors produced by pass 6 Test12= 7.50D-15 1.00D-09 XBig12= 3.50D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 475 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.486 -1.239 116.484 -5.387 5.189 140.978 330.995 -3.835 170.532 -25.242 20.519 308.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2176.700S 2017-07-29T05:46:08.000+02:00 -18.74721 -9.98215 -9.92243 -9.92127 -9.92090 -9.91840 -9.91647 -9.91290 -9.90585 -9.90458 -9.89951 -9.88007 -9.87963 -9.87661 -9.87102 -0.94206 -0.78679 -0.74620 -0.69876 -0.69572 -0.68533 -0.63131 -0.60992 -0.60562 -0.57286 -0.55380 -0.51742 -0.51262 -0.47813 -0.45696 -0.43119 -0.41308 -0.40733 -0.40133 -0.39517 -0.38351 -0.37711 -0.37160 -0.35006 -0.34631 -0.34506 -0.33365 -0.33217 -0.32762 -0.32133 -0.31298 -0.30647 -0.30361 -0.29409 -0.28728 -0.28052 -0.26762 -0.26350 -0.23854 -0.23438 -0.19459 -0.09486 -0.04795 -0.00841 0.07068 0.08610 0.08914 0.10579 0.10890 0.11311 0.11888 0.12079 0.12420 0.12827 0.13335 0.14240 0.15145 0.15596 0.15943 0.16203 0.16514 0.16976 0.17775 0.18219 0.18723 0.19753 0.20093 0.20649 0.21328 0.21483 0.22030 0.22500 0.23176 0.24717 0.24902 0.25718 0.26616 0.26920 0.27850 0.28241 0.28635 0.30661 0.31832 0.32425 0.33060 0.33697 0.34196 0.34512 0.35001 0.35617 0.36659 0.37274 0.37566 0.38984 0.39610 0.40169 0.40347 0.40876 0.41517 0.42788 0.43695 0.44422 0.45104 0.47286 0.48258 0.49288 0.49589 0.51378 0.52255 0.52986 0.54617 0.55704 0.58966 0.60690 0.60945 0.61702 0.63677 0.65894 0.67599 0.68702 0.72363 0.74390 0.80144 0.80929 0.82710 0.87213 0.87953 0.90264 0.90883 0.91952 0.95052 0.96370 0.97240 0.99593 1.01524 1.04197 1.04960 1.05900 1.07418 1.08982 1.10294 1.11228 1.13215 1.13463 1.14909 1.15884 1.18093 1.20277 1.20836 1.21568 1.23295 1.27337 1.28981 1.31973 1.33142 1.36195 1.41296 1.48440 1.50722 1.78307 22.32177 22.48324 22.54303 22.54579 22.57417 22.60138 22.64759 22.66062 22.66421 22.67178 22.68037 22.69932 22.70901 22.76893 41.58921 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 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 -0.226726 -0.148635 -0.067287 -0.077204 0.073709 -0.723958 -0.725386 -0.739043 -0.728042 0.303529 -0.367104 -0.357903 -0.247642 -0.228581 -0.229242 0.195507 0.218131 0.247069 0.253606 0.219044 0.200439 0.210990 0.227090 0.215416 0.216459 0.205266 0.225886 0.239018 0.214206 0.197761 0.228268 0.280364 0.229590 0.232518 0.232883 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 O C C C C C C C C C C C C C C -0.226726 0.046873 0.150844 0.169865 0.073709 -0.050869 -0.071889 -0.091431 -0.077057 0.303529 -0.138836 -0.077539 -0.018051 0.003937 0.003641 0.00000 4.31765698e-01 -4.62233381e-02 -1.06970889e+00 1.99485663e+02 -1.23941104e+00 1.16484352e+02 -5.38744753e+00 5.18883054e+00 1.40977754e+02 -6.5693 -0.0007 -0.0007 0.0000 4.9414 8.9435 22.1619 34.2359 67.8621 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 22.0610 33.6243 67.7858 99.3269 129.6087 152.4494 160.7403 175.5585 209.8598 217.7545 232.3868 243.5087 252.1019 296.1148 316.0369 336.1049 393.7650 399.7848 419.6148 427.0780 446.3180 480.9382 491.2240 613.9960 658.5134 688.0442 700.3246 775.1053 803.6471 812.3115 853.5008 858.7007 913.5341 917.6200 924.1847 943.6913 954.7535 961.2588 979.7249 989.3419 990.3750 991.5227 1011.3427 1026.8656 1072.0678 1084.5412 1107.3987 1129.3086 1165.6262 1172.0574 1172.6180 1179.1354 1188.2989 1215.4426 1247.0484 1274.0945 1308.8364 1313.3692 1323.2483 1330.3976 1360.6761 1380.1490 1384.9957 1385.7568 1397.5169 1401.4265 1433.5422 1463.8177 1466.5448 1468.6411 1474.8089 1475.9555 1480.5522 1483.9972 1489.4699 1493.1209 1551.7323 1591.7299 1608.4937 2967.1753 2970.3400 2971.2233 2976.2924 2982.2554 2992.6744 3010.9449 3056.7162 3064.5605 3066.1930 3069.4690 3072.0652 3074.6216 3078.8910 3089.2849 3127.6801 3138.0820 3150.9004 3159.3953 3169.2863 3.9381 3.8836 2.4506 2.5906 3.9221 5.2636 2.8948 4.1688 1.0767 1.0748 1.4887 1.1358 2.1100 2.8365 2.6394 3.3175 2.2197 2.7869 3.0318 2.9150 3.6232 3.3798 2.9567 6.4150 6.1424 4.0905 1.5907 2.4725 3.0891 2.8496 2.3534 1.2601 2.0281 1.2733 1.1970 1.4646 1.4615 1.4248 1.8625 6.0085 1.8274 1.9688 1.3483 2.0132 1.9164 1.6257 1.7667 2.1765 2.2425 1.5826 1.1818 2.1687 1.1702 2.6356 1.3472 1.4949 1.3710 1.3240 1.3389 1.3923 1.5124 1.2180 1.5130 3.5775 1.2093 1.2078 2.2501 1.0519 1.0457 1.0690 1.1059 1.9195 1.0544 1.0520 1.0506 1.0477 7.2543 6.3098 6.2595 1.0368 1.0382 1.0366 1.0786 1.0396 1.0800 1.0844 1.0982 1.0992 1.0977 1.0995 1.0985 1.0995 1.0983 1.0990 1.0850 1.0882 1.0922 1.0953 1.1008 0.0011 0.0026 0.0066 0.0151 0.0388 0.0721 0.0441 0.0757 0.0279 0.0300 0.0474 0.0397 0.0790 0.1465 0.1553 0.2208 0.2028 0.2624 0.3145 0.3133 0.4252 0.4606 0.4204 1.4249 1.5693 1.1409 0.4597 0.8752 1.1755 1.1079 1.0101 0.5474 0.9972 0.6317 0.6024 0.7685 0.7849 0.7757 1.0533 3.4651 1.0561 1.1404 0.8125 1.2507 1.2977 1.1266 1.2765 1.6354 1.7952 1.2809 0.9574 1.7766 0.9736 2.2940 1.2344 1.4297 1.3837 1.3456 1.3813 1.4519 1.6498 1.3669 1.7099 4.0476 1.3916 1.3976 2.7244 1.3280 1.3251 1.3585 1.4172 2.4637 1.3618 1.3650 1.3733 1.3762 10.2915 9.4190 9.5417 5.3782 5.3969 5.3920 5.6292 5.4474 5.6989 5.7924 6.0458 6.0820 6.0805 6.1035 6.1084 6.1238 6.1345 6.1798 6.2535 6.3136 6.3889 6.4414 6.5143 0.7963 0.6723 0.1467 0.1308 1.1096 1.6276 0.7239 1.3646 0.1479 0.1531 1.5818 0.1556 1.6390 1.4272 0.4241 2.9828 0.0061 0.0056 1.0519 0.5239 0.9508 1.8521 2.0460 0.1846 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