Gaussian 09 GINC-KIMIK2078 CBGUSER 000290090 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:18,19,8,10,9,11,14,16,15,17,5,6,7,12,13,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:37OONNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6;s7;s6;s7;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s5;s5;s3;s4;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17157.inp" -scrdir="/scratch/" chk=000290090.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 000290090 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 12 18 13 19 5 6 22 5 7 23 20 21 8 10 9 11 14 24 15 25 16 26 17 27 14 16 15 17 28 29 30 31 32 33 34 35 36 37 1.3817 1.4464 1.3836 1.4461 1.4905 1.4412 1.0296 1.4908 1.429 1.021 1.115 1.1192 1.4046 1.4143 1.405 1.4168 1.3982 1.0892 1.3978 1.0903 1.3874 1.0897 1.3873 1.0882 1.3981 1.4112 1.3976 1.4105 1.0849 1.0857 1.0883 1.0883 1.0938 1.0934 1.0979 1.0935 1.0977 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 5 5 6 5 5 7 3 3 3 4 4 20 3 3 8 4 4 9 6 6 14 7 7 15 6 6 16 7 7 17 1 1 14 2 2 15 8 8 12 9 9 13 10 10 12 11 11 13 1 1 1 32 32 33 2 2 2 35 35 36 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 6 22 22 7 23 23 4 20 21 20 21 21 8 10 10 9 11 11 14 24 24 15 25 25 16 26 26 17 27 27 14 16 16 15 17 17 12 28 28 13 29 29 12 30 30 13 31 31 32 33 34 33 34 34 35 36 37 36 37 37 117.6507 117.5043 116.1944 110.3163 111.6359 119.5623 113.0086 113.7609 110.656 110.6326 106.0274 112.3788 109.256 107.6346 119.2458 120.705 119.8567 121.4035 118.6846 119.7652 120.4515 120.0556 119.485 120.3709 120.6094 119.0093 120.2719 120.0212 119.7068 120.2736 120.2415 119.4823 125.7723 112.5191 121.7075 125.8824 112.5471 121.57 118.775 119.6376 121.585 119.0005 119.4265 121.571 118.9334 121.6485 119.4176 119.0177 121.5858 119.3965 110.4275 110.376 101.7792 111.9379 110.9133 110.9712 110.3719 101.8001 110.4408 110.963 111.9068 110.9275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 12 12 12 19 19 13 13 13 6 6 6 22 22 22 5 5 22 22 7 7 7 23 23 23 5 5 23 23 3 3 10 10 3 3 8 8 4 4 11 11 4 4 9 9 6 6 24 24 7 7 25 25 6 6 26 26 7 7 27 27 1 1 16 16 1 1 14 14 2 2 17 17 2 2 15 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 12 12 18 18 18 13 13 19 19 19 5 5 5 5 5 5 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 14 16 32 33 34 15 17 35 36 37 4 20 21 4 20 21 8 10 8 10 3 20 21 3 20 21 9 11 9 11 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 12 28 12 28 13 29 13 29 12 30 12 30 13 31 13 31 8 28 8 28 10 30 10 30 9 29 9 29 11 31 11 31 2.953 -177.4293 60.9408 -63.3654 178.7654 2.5618 -177.6961 -63.2816 178.8494 60.9914 92.9157 -32.3044 -148.7252 -35.4221 -160.6422 82.9369 61.7642 -123.2843 -170.5452 4.4063 -108.7982 15.429 134.8267 113.1177 -122.655 -3.2574 37.6418 -146.7721 175.4323 -8.9816 175.3384 -3.6392 0.3433 -178.6343 -174.6662 5.4434 0.2547 -179.6358 175.8572 -2.9555 0.318 -178.4947 -175.5677 3.834 0.0925 179.4943 -0.5893 179.9595 178.394 -1.0572 -0.3759 -179.8736 178.4557 -1.0421 -0.5812 179.6787 179.3096 -0.4305 -0.4293 179.6274 -179.8356 0.221 179.8404 -0.7196 0.2555 179.6955 -179.3052 0.4407 0.3302 -179.9238 179.7514 -0.7621 0.0309 179.5174 -179.3822 0.5624 0.3726 -179.6828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9912 LenP2D= 31719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.42D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00247 0.00326 0.00576 0.01064 0.01076 0.01109 0.01420 0.01787 0.01852 0.01861 0.01924 0.01963 0.01981 0.02029 0.02044 0.02062 0.02079 0.02089 0.02093 0.02102 0.02112 0.02125 0.02130 0.02149 0.02166 0.02194 0.02415 0.06095 0.06573 0.09837 0.09906 0.09973 0.10573 0.10581 0.13287 0.15368 0.15663 0.15795 0.15923 0.15975 0.15994 0.15997 0.15999 0.16002 0.16008 0.16022 0.16026 0.16084 0.16116 0.16133 0.16753 0.21896 0.22027 0.22311 0.22852 0.22935 0.23096 0.23541 0.23930 0.24189 0.25000 0.25078 0.25649 0.26900 0.28137 0.31018 0.31832 0.32435 0.33896 0.33923 0.33946 0.34373 0.34394 0.34414 0.34766 0.34843 0.34906 0.34953 0.35013 0.35029 0.35307 0.35400 0.35969 0.36365 0.38359 0.38819 0.39668 0.40783 0.41440 0.41615 0.42484 0.42698 0.43803 0.44343 0.44613 0.44816 0.44928 0.45836 0.46311 0.47216 0.47954 0.48650 0.52086 0.52462 RFO step: Lambda=-6.01554532D-08. 1 2 3 0.00080267 0.00000278 0.00000000 0.00000320 0.00000314 0.00000314 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 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 2.66939 2.75994 2.66617 2.76173 2.78135 2.64684 1.92718 2.73769 2.67018 1.92347 2.10391 2.10292 2.68891 2.70184 2.68239 2.69425 2.67570 2.06864 2.67329 2.06805 2.65014 2.07345 2.65346 2.07418 2.66986 2.68063 2.67285 2.67835 2.06856 2.06820 2.06852 2.06819 2.09521 2.09518 2.07941 2.09466 2.07921 2.09466 2.03984 2.04181 2.15870 2.02130 2.08785 2.15691 2.05781 2.04911 1.94125 1.89814 1.93785 1.92830 1.89077 1.86625 2.13173 2.09270 2.05873 2.12927 2.08679 2.06712 2.11144 2.10331 2.06843 2.10686 2.09502 2.08095 2.11284 2.08483 2.08551 2.11010 2.08984 2.08324 2.18516 2.01429 2.08372 2.18351 2.01458 2.08508 2.09759 2.07193 2.11366 2.09779 2.07165 2.11369 2.10202 2.11129 2.06987 2.09933 2.11265 2.07118 1.94631 1.94632 1.83840 1.90694 1.91230 1.91235 1.94578 1.83759 1.94585 1.91284 1.90795 1.91257 -0.00148 -3.14018 1.06563 -1.07149 3.13863 -0.00525 3.14061 -1.06304 -3.13593 1.07466 3.06747 0.94004 -1.10876 -0.26269 -2.39013 1.84426 -0.03401 3.11529 -2.98023 0.16907 -1.40332 0.70649 2.74543 1.95416 -2.21922 -0.18028 0.20336 -2.94261 3.13007 -0.01591 -3.12735 0.01977 0.00667 -3.12939 3.13348 -0.00423 -0.00072 -3.13842 -3.13235 0.03779 0.01358 -3.09946 3.14048 0.00450 -0.00534 -3.14132 -0.00750 3.13944 3.12867 -0.00758 -0.01141 -3.14083 3.10187 -0.02755 -0.00445 3.14005 3.13326 -0.00543 -0.00514 -3.14027 3.13086 -0.00427 -3.13636 -0.00024 0.00223 3.13835 -3.14063 -0.00187 0.00369 -3.14074 -3.13645 -0.00732 0.00073 3.12985 -3.13812 -0.00283 0.00748 -3.14042 0.00004 -0.00002 0.00003 -0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00003 0.00003 -0.00002 0.00000 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00006 -0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00004 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 0.00003 -0.00018 -0.00016 -0.00005 -0.00002 -0.00004 0.00000 0.00008 0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00001 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0.00001 -0.00011 0.00003 -0.00009 -0.00012 -0.00006 -0.00009 -0.00003 0.00006 0.00000 0.00003 -0.00003 0.00000 0.00005 0.00006 0.00010 0.00009 0.00001 0.00003 -0.00005 -0.00002 -0.00006 0.00010 0.00006 0.00005 -0.00003 0.00010 0.00003 -0.00005 -0.00009 0.00001 -0.00003 0.00005 0.00010 0.00000 0.00004 0.00001 0.00009 -0.00001 0.00007 -0.00007 0.00000 -0.00005 0.00002 0.00001 0.00000 0.00001 0.00000 0.00008 0.00015 0.00008 0.00011 0.00008 0.00002 0.00004 0.00006 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00009 -0.00013 -0.00012 -0.00018 -0.00012 -0.00019 -0.00003 0.00012 0.00015 -0.00003 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00006 0.00005 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 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0.00005 0.00008 -0.00005 -0.00018 -0.00019 -0.00008 -0.00009 -0.00036 -0.00026 -0.00009 0.00001 0.00028 0.00015 0.00002 -0.00012 -0.00002 -0.00005 0.00011 0.00009 0.00008 0.00001 -0.00001 -0.00008 0.00001 0.00002 0.00003 0.00003 0.00005 -0.00003 0.00019 0.00010 -0.00022 -0.00020 -0.00004 -0.00002 0.00021 0.00020 0.00004 0.00004 -0.00004 0.00004 -0.00001 0.00006 -0.00003 0.00005 -0.00005 0.00003 2.66942 2.75997 2.66620 2.76176 2.78125 2.64683 1.92720 2.73778 2.67022 1.92348 2.10403 2.10302 2.68891 2.70185 2.68237 2.69424 2.67569 2.06864 2.67327 2.06802 2.65013 2.07344 2.65347 2.07416 2.66983 2.68061 2.67280 2.67833 2.06854 2.06816 2.06850 2.06817 2.09516 2.09515 2.07941 2.09462 2.07921 2.09463 2.03982 2.04185 2.15855 2.02125 2.08776 2.15668 2.05751 2.04894 1.94095 1.89801 1.93799 1.92862 1.89080 1.86621 2.13176 2.09272 2.05868 2.12924 2.08682 2.06712 2.11147 2.10331 2.06839 2.10690 2.09493 2.08101 2.11287 2.08483 2.08549 2.11008 2.08984 2.08325 2.18518 2.01427 2.08373 2.18352 2.01454 2.08512 2.09758 2.07188 2.11371 2.09774 2.07167 2.11371 2.10202 2.11125 2.06992 2.09932 2.11258 2.07126 1.94629 1.94630 1.83838 1.90698 1.91236 1.91232 1.94577 1.83756 1.94586 1.91284 1.90799 1.91256 0.00001 -3.13886 1.06490 -1.07224 3.13794 -0.00526 3.14057 -1.06291 -3.13577 1.07485 3.06751 0.93995 -1.10879 -0.26441 -2.39196 1.84248 -0.03450 3.11492 -2.97891 0.17051 -1.40344 0.70623 2.74531 1.95789 -2.21563 -0.17655 0.20443 -2.94182 3.12729 -0.01896 -3.12716 0.01982 0.00675 -3.12945 3.13330 -0.00442 -0.00079 -3.13851 -3.13270 0.03753 0.01350 -3.09945 3.14076 0.00465 -0.00532 -3.14144 -0.00753 3.13939 3.12878 -0.00749 -0.01132 -3.14081 3.10185 -0.02764 -0.00443 3.14008 3.13328 -0.00539 -0.00509 -3.14030 3.13104 -0.00417 -3.13658 -0.00044 0.00219 3.13833 -3.14042 -0.00167 0.00373 -3.14071 -3.13648 -0.00729 0.00071 3.12991 -3.13815 -0.00278 0.00743 -3.14040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.003829 0.000804 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.533181e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 12 18 13 19 5 6 22 5 7 23 20 21 8 10 9 11 14 24 15 25 16 26 17 27 14 16 15 17 28 29 30 31 32 33 34 35 36 37 1.4126 1.4605 1.4109 1.4614 1.4718 1.4006 1.0198 1.4487 1.413 1.0179 1.1133 1.1128 1.4229 1.4298 1.4195 1.4257 1.4159 1.0947 1.4146 1.0944 1.4024 1.0972 1.4042 1.0976 1.4128 1.4185 1.4144 1.4173 1.0946 1.0944 1.0946 1.0944 1.1087 1.1087 1.1004 1.1084 1.1003 1.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 5 5 6 5 5 7 3 3 3 4 4 20 3 3 8 4 4 9 6 6 14 7 7 15 6 6 16 7 7 17 1 1 14 2 2 15 8 8 12 9 9 13 10 10 12 11 11 13 1 1 1 32 32 33 2 2 2 35 35 36 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 6 22 22 7 23 23 4 20 21 20 21 21 8 10 10 9 11 11 14 24 24 15 25 25 16 26 26 17 27 27 14 16 16 15 17 17 12 28 28 13 29 29 12 30 30 13 31 31 32 33 34 33 34 34 35 36 37 36 37 37 116.874 116.9871 123.6844 115.8118 119.6247 123.582 117.9038 117.4056 111.2252 108.7552 111.0308 110.4837 108.3332 106.9284 122.1392 119.9026 117.9568 121.9979 119.5642 118.4374 120.9765 120.5107 118.512 120.7144 120.036 119.2297 121.0566 119.4518 119.4912 120.8997 119.7388 119.3608 125.2007 115.4106 119.3885 125.106 115.4271 119.4664 120.1828 118.7126 121.1039 120.1942 118.6967 121.1053 120.437 120.9679 118.5948 120.2828 121.0461 118.6701 111.5155 111.516 105.3327 109.2598 109.5665 109.5693 111.4852 105.286 111.4892 109.5976 109.3173 109.5824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 12 12 12 19 19 13 13 13 6 6 6 22 22 22 5 5 22 22 7 7 7 23 23 23 5 5 23 23 3 3 10 10 3 3 8 8 4 4 11 11 4 4 9 9 6 6 24 24 7 7 25 25 6 6 26 26 7 7 27 27 1 1 16 16 1 1 14 14 2 2 17 17 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 12 12 18 18 18 13 13 19 19 19 5 5 5 5 5 5 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 14 16 32 33 34 15 17 35 36 37 4 20 21 4 20 21 8 10 8 10 3 20 21 3 20 21 9 11 9 11 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 12 28 12 28 13 29 13 29 12 30 12 30 13 31 13 31 8 28 8 28 10 30 10 30 9 29 9 29 11 31 11 -0.085 -179.9189 61.0562 -61.3917 179.8304 -0.3005 179.9435 -60.9079 -179.6754 61.5733 175.7533 53.8603 -63.527 -15.0513 -136.9443 105.6684 -1.9489 178.4932 -170.7548 9.6873 -80.4042 40.4789 157.3017 111.9649 -127.152 -10.3292 11.6518 -168.5994 179.3399 -0.9114 -179.184 1.1328 0.3821 -179.3011 179.5352 -0.2421 -0.041 -179.8183 -179.4703 2.1654 0.7782 -177.5861 179.9362 0.2579 -0.3061 -179.9844 -0.4298 179.8765 179.2596 -0.4341 -0.6535 -179.9561 177.7239 -1.5787 -0.2547 179.9118 179.5225 -0.311 -0.2945 -179.9242 179.3849 -0.2448 -179.7001 -0.0138 0.1277 179.814 -179.9446 -0.1071 0.2112 -179.9514 -179.7051 -0.4196 0.0418 179.3273 -179.8007 -0.1624 0.4286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:18,19,8,10,9,11,14,16,15,17,5,6,7,12,13,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:37OONNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6;s7;s6;s7;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s5;s5;s3;s4;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.279074 0.000000 5.596516 7.322844 0.000000 7.021430 5.587869 2.451903 0.000000 6.460452 6.525426 1.490514 1.490804 0.000000 4.158515 7.097680 1.441222 3.292123 2.489022 0.000000 6.900050 4.163001 3.466180 1.428965 2.523191 3.829201 0.000000 3.714059 7.319012 2.455174 4.128486 3.081893 1.404563 4.454508 0.000000 5.792273 3.717780 3.642225 2.471501 3.007839 3.456910 1.405019 3.812777 0.000000 3.608781 7.179494 2.481701 3.979694 3.607249 1.414269 4.338272 2.439420 3.849748 0.000000 8.141133 3.610700 4.778559 2.447985 3.743513 5.228150 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4.089719 12.000411 1.108445 6.623994 8.113409 7.432291 7.246119 8.534965 4.745706 8.714122 6.119589 10.227360 2.384077 10.417084 4.520437 12.391458 11.413317 12.887876 0.000000 12.750830 2.047991 8.583858 7.542281 8.332557 9.480055 6.136106 10.148124 5.374511 9.985217 5.723385 11.604281 3.331116 11.186492 3.965655 11.033668 4.438858 13.510936 1.100271 8.014709 9.338110 8.404681 8.134239 10.026888 6.050262 9.703436 6.603685 11.789439 3.685116 11.559118 4.500874 13.917638 12.987469 14.381779 1.804820 0.000000 11.144762 2.133383 7.197502 6.545385 7.183229 7.998284 5.204747 8.755357 4.228118 8.365529 5.127054 10.025667 2.774641 9.733106 2.878119 9.379258 4.093470 11.985840 1.108445 6.915192 8.255023 6.979048 7.260321 8.776655 4.735362 8.042317 6.128667 10.411413 2.381619 9.844548 4.523011 12.440264 11.520781 12.824439 1.808363 1.804651 0.000000 0.8790101 0.1158361 0.1080264 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= 222 222 222 222 222 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9204 LenP2D= 29275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.35D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -840.922366480374 -841.028266720231 -0.105900239857 -841.186903694329 -0.158636974098 -841.185759002964 0.001144691365 -841.193651067513 -0.007892064549 -841.194294186888 -0.000643119375 -841.194307643783 -0.000013456895 -841.194313670075 -0.000006026291 -841.194229918057 0.000083752018 -841.194229935584 -0.000000017528 -841.194230169140 -0.000000233555 -841.194230249270 -0.000000080130 -841.194230258598 -0.000000009329 -841.194230258911 -0.000000000312 -841.194230258897 0.000000000014 -841.194230258927 -0.000000000030 -841.194230259 16 8.377186183603e+02 -4.672611427650e+03 1.637871797228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51845618e-01 4.07044854e-01 5.54245535e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005117873 0.006689696 -0.009389918 -0.010507084 0.004675941 -0.003378057 -0.000520959 0.017230910 -0.002969607 0.001667607 0.009939362 0.017793243 0.002822359 -0.019156938 -0.000634552 0.000240296 -0.021323600 0.008694542 0.005819853 -0.016426943 -0.001254566 -0.002584966 -0.000284604 0.004613481 0.008375916 -0.001116393 0.002974954 -0.002467395 -0.007224817 0.000266624 0.002597047 -0.004143448 0.001065248 -0.000699771 -0.003747429 -0.013903585 -0.011879528 -0.005205443 0.000443831 -0.000045205 0.005134042 0.002737522 0.000108542 0.005192752 -0.000373044 0.000776475 0.000853044 0.001213556 0.000845678 0.000268035 -0.000091395 0.001829204 0.000412720 -0.014104716 -0.013924274 -0.002108105 -0.000998728 0.000630364 -0.005803951 -0.006210520 -0.005443638 0.005006315 -0.004654511 -0.001153776 0.000264282 0.002497150 -0.002657553 -0.002162800 -0.000451870 0.000575819 -0.001643633 0.003966778 0.002045992 -0.000478267 -0.000355555 -0.002005868 -0.003987699 -0.001661006 -0.001428837 -0.005879599 0.001931331 0.002109481 0.004865609 0.003352647 0.002155858 0.005047084 -0.001444107 0.000949296 0.001656226 -0.003151702 -0.003521935 0.001067153 -0.000529913 0.005940158 0.001074608 0.007436847 -0.003645508 0.006627722 0.006586688 0.002990763 0.006626900 0.004277647 0.005525920 0.007219730 0.004149546 0.002635820 0.007714247 -0.002376855 0.006725976 0.003127294 -0.006067429 0.021323600 0.006117098 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -841.211341117038 -841.211412713581 -0.000071596543 -841.211412250270 0.000000463311 -841.211410297132 0.000001953138 -841.211410419430 -0.000000122298 -841.211410572497 -0.000000153067 -841.211410710674 -0.000000138178 -841.211410716267 -0.000000005592 -841.211410716544 -0.000000000277 -841.211410716568 -0.000000000024 -841.211410716572 -0.000000000005 -841.211410717 11 8.370124969029e+02 -4.528373232951e+03 1.566038570803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.780846 -18.777616 -14.015543 -14.001705 -9.971149 -9.949461 -9.944873 -9.943499 -9.941939 -9.941543 -9.937783 -9.901265 -9.900405 -9.898121 -9.897689 -9.896835 -9.896103 -9.894842 -9.894423 -0.955343 -0.951877 -0.876056 -0.828501 -0.763568 -0.751920 -0.683772 -0.675449 -0.671950 -0.662205 -0.633467 -0.617680 -0.601423 -0.554965 -0.545644 -0.529696 -0.524739 -0.486737 -0.483695 -0.468903 -0.461742 -0.444467 -0.425625 -0.407035 -0.403721 -0.402396 -0.401138 -0.399193 -0.389901 -0.385389 -0.369356 -0.366592 -0.359813 -0.356775 -0.347552 -0.343784 -0.334843 -0.327558 -0.308301 -0.305018 -0.292181 -0.282287 -0.271555 -0.268913 -0.229131 -0.223168 -0.219604 -0.214713 -0.159037 -0.149014 -0.032901 -0.029234 -0.006414 0.000081 0.047138 0.053230 0.057539 0.074969 0.087433 0.095822 0.097908 0.101070 0.107551 0.114330 0.119268 0.129783 0.134050 0.148259 0.154454 0.158919 0.161851 0.163888 0.167433 0.174234 0.175313 0.176644 0.184309 0.192379 0.199826 0.204560 0.208724 0.215225 0.226144 0.237642 0.239557 0.242951 0.256138 0.274486 0.287971 0.291830 0.292746 0.296307 0.298747 0.302542 0.303779 0.306400 0.310278 0.319528 0.332766 0.342588 0.344053 0.359397 0.362935 0.368351 0.371348 0.374232 0.379283 0.381643 0.393592 0.399986 0.405677 0.408876 0.413975 0.422719 0.427972 0.430015 0.433497 0.437383 0.443333 0.444538 0.445340 0.449513 0.461355 0.477394 0.491652 0.494610 0.500054 0.523332 0.544079 0.579859 0.588753 0.604261 0.623442 0.627930 0.633091 0.643902 0.650159 0.657351 0.663690 0.687479 0.714011 0.724020 0.731439 0.782927 0.791709 0.794792 0.796725 0.818892 0.836870 0.855745 0.864695 0.867434 0.894867 0.919428 0.924955 0.933029 0.944977 0.959005 0.963379 0.980292 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172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13233 0.85937 0.94466 0.90241 1.06112 1.21327 1.15393 0.26696 0.38318 0.35457 1.13233 0.85937 0.94469 0.90224 1.11261 1.07551 1.24053 0.34393 0.25119 0.40848 1.15908 0.83120 0.81120 0.74032 1.02013 1.13186 0.97230 0.22137 0.36999 0.16517 1.15903 0.83129 0.80566 0.73682 0.94462 1.01144 1.17828 0.12130 0.22060 0.43437 1.17432 0.81434 0.73515 0.65091 0.81172 0.95665 0.84515 0.09448 0.20542 0.11156 1.17439 0.81415 0.76518 0.30562 0.82261 0.82324 0.92914 -0.02826 0.10601 -0.17540 1.17440 0.81413 0.76485 0.30993 0.85907 0.88631 0.82528 -0.10225 -0.08461 0.11805 1.17430 0.81413 0.74217 0.54846 0.88626 0.83917 0.91028 0.10839 0.19800 0.14599 1.17431 0.81409 0.74503 0.54795 0.93617 0.87589 0.82126 0.13360 0.10239 0.21601 1.17433 0.81416 0.74565 0.53522 0.89339 0.83984 0.89476 0.16068 0.24613 0.09332 1.17433 0.81415 0.74559 0.53556 0.89980 0.89744 0.83191 0.05844 0.19680 0.24899 1.17443 0.81409 0.77089 0.31269 0.77065 0.83560 0.93364 0.01821 0.11408 -0.05167 1.17444 0.81408 0.77194 0.31153 0.80793 0.89131 0.83868 0.00012 -0.05420 0.13290 1.17432 0.81410 0.74448 0.53845 0.89090 0.83849 0.90340 0.11362 0.24134 0.09983 1.17432 0.81411 0.74529 0.53765 0.89895 0.90465 0.82930 0.01035 0.18235 0.25747 1.17436 0.81412 0.75099 0.53790 0.88849 0.81470 0.91953 0.09063 0.18004 0.15993 1.17436 0.81412 0.75066 0.53839 0.93931 0.87676 0.80746 0.12497 0.10684 0.19786 1.17435 0.81433 0.74758 0.68378 0.89672 0.89109 0.84721 0.18217 0.15720 0.14272 1.17435 0.81432 0.74772 0.68471 0.97651 0.75485 0.90368 0.23249 0.08737 0.16153 0.51324 0.26223 0.51506 0.26152 0.49354 0.20605 0.49948 0.21077 0.51854 0.25008 0.51472 0.22371 0.51535 0.26496 0.51563 0.26782 0.51629 0.25018 0.51586 0.24731 0.51223 0.24320 0.51213 0.24167 0.51200 0.27284 0.51195 0.27250 0.51353 0.24585 0.51189 0.27097 0.51342 0.24527 0.51190 0.27087 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.271805 -0.270888 -0.422613 -0.443410 -0.399715 0.463312 0.434828 -0.367140 -0.366709 -0.397481 -0.403015 0.307392 0.311273 -0.358923 -0.354437 -0.330686 -0.330731 -0.537144 -0.537518 0.224528 0.223414 0.300415 0.289747 0.231377 0.261563 0.219691 0.216553 0.233526 0.236833 0.244567 0.246209 0.215162 0.215547 0.240616 0.217137 0.241301 0.217224 0.00000 1.03469166e-01 4.50473635e-02 6.98211568e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2630 0.1145 1.7747 1.7977 -118.4802 -99.4259 -107.7980 1.5181 11.9572 -3.9607 -9.9122 9.1421 0.7700 1.5181 11.9572 -3.9607 102.8962 -40.1486 8.7168 -22.2303 79.3599 32.4964 4.7422 -24.1024 14.4995 49.2813 -10672.7317 -1024.6416 -724.9781 -160.7593 565.8313 -322.1941 149.0901 155.7779 195.7927 -1679.5058 -1954.9482 -279.5588 1.6887 80.6655 -149.2610 0 -841.2114107 4.593E-9 2.413E-5 -7.3694658,6.7969578,0.5725079,1.1286456,8.8898793,-2.9446911 C01 [X(C15H18N2O2)] 0.1034692 0.0450474 0.6982116 @ 0.000030712 0.000050436 -0.000000705 -0.000022346 0.000026015 -0.000015093 0.000007157 0.000064767 0.000003875 0.000008905 -0.000038698 -0.000070626 -0.000060733 -0.000012014 0.000018908 -0.000030296 -0.000034943 -0.000051348 0.000011139 -0.000011527 0.000032643 0.000065744 0.000030491 -0.000001846 -0.000023586 0.000020522 -0.000008402 -0.000016167 0.000000632 0.000027707 0.000011834 -0.000011553 0.000004642 -0.000070437 -0.000060880 0.000001281 0.000074759 -0.000030929 0.000022178 -0.000018168 0.000001644 0.000014205 -0.000005066 0.000005486 -0.000008840 0.000055992 0.000033385 0.000017946 -0.000029310 0.000032343 -0.000020352 -0.000008803 -0.000026049 0.000004236 0.000014140 -0.000006892 0.000002956 0.000015272 0.000025948 0.000003592 0.000003148 -0.000019144 0.000022654 0.000007286 -0.000024982 -0.000004871 -0.000000886 0.000026446 0.000026705 0.000000169 -0.000001331 -0.000003791 -0.000006229 -0.000010905 0.000007479 0.000009961 0.000003122 -0.000000385 -0.000000007 0.000009884 -0.000007492 -0.000007290 -0.000005975 -0.000008314 -0.000001456 -0.000015890 0.000006194 -0.000018211 -0.000011297 0.000003643 0.000016215 -0.000007269 0.000002902 -0.000000630 0.000014107 -0.000011973 0.000006223 -0.000008410 -0.000004953 0.000002049 0.000003678 0.000001624 -0.000008239 -0.000011844 -0.000011136 -0.000000863 0.000000870 -0.000003381 -0.000011979 0.000000755 0.000008137 240.17269999999985 AuxInfo=1/0/N:18,19,8,10,9,11,14,16,15,17,5,6,7,12,13,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:37OONNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6;s7;s6;s7;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s5;s5;s3;s4;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000290090 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:18,19,8,10,9,11,14,16,15,17,5,6,7,12,13,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:37OONNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6;s7;s6;s7;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s5;s5;s3;s4;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18252.inp" -scrdir="/scratch/" chk=000290090-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 000290090 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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| 0.000100 0.000037 0.079900 0.028471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.067682e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1284.1107787698 226 528 226 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 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 0 240.17269999999985 AuxInfo=1/0/N:18,19,8,10,9,11,14,16,15,17,5,6,7,12,13,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:37OONNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6;s7;s6;s7;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s5;s5;s3;s4;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.732681 0.000000 5.666910 7.008893 0.000000 7.971004 5.670108 2.410185 0.000000 6.636680 6.621087 1.471826 1.448725 0.000000 4.267596 8.071187 1.400646 3.743206 2.532741 0.000000 8.673021 4.258507 3.219411 1.413000 2.521891 4.514531 0.000000 3.780673 8.787182 2.471222 4.395396 2.974256 1.422909 5.226781 0.000000 8.214596 3.778533 3.319416 2.477302 2.976564 4.359383 1.419460 5.039739 0.000000 3.695443 8.712496 2.450034 4.847702 3.828069 1.429750 5.486388 2.444656 5.205531 0.000000 10.079868 3.693674 4.543538 2.453008 3.800315 5.886364 1.425735 6.623120 2.444387 6.802355 0.000000 1.412579 10.475524 4.259010 6.559550 5.234980 2.858603 7.280304 2.452024 6.884307 2.448368 8.683438 0.000000 10.578416 1.410877 5.656182 4.263777 5.221384 6.769954 2.851034 7.491078 2.452428 7.492306 2.446949 9.277213 0.000000 2.508451 9.964370 3.761777 5.806962 4.390083 2.470507 6.595129 1.415920 6.282402 2.822376 8.004322 1.412831 8.720196 0.000000 9.257566 2.507266 4.666711 3.766450 4.386910 5.626620 2.463195 6.300506 1.414646 6.329049 2.821235 7.988853 1.414410 7.458172 0.000000 2.393170 9.891289 3.737084 6.144985 4.997610 2.465701 6.792427 2.820841 6.408164 1.402396 8.142362 1.418529 8.713208 2.444442 7.475431 0.000000 10.940271 2.390928 5.595986 3.743271 4.976323 6.870523 2.461809 7.620747 2.823104 7.688086 1.404150 9.576359 1.417321 8.951310 2.445732 8.998845 0.000000 1.460495 12.512968 6.538464 8.687791 7.279236 5.159328 9.425620 4.306277 8.972014 4.895033 10.845146 2.448175 11.356700 2.890989 10.020705 3.723922 11.722206 0.000000 11.684604 1.461446 7.505993 6.543344 7.272349 8.387059 5.151698 9.048100 4.305181 8.916041 4.894575 10.522799 2.449032 10.091972 2.891136 9.968421 3.723555 12.443595 0.000000 6.553659 6.434673 2.111760 2.113572 1.113340 2.795522 2.733059 2.854142 2.797992 4.153054 4.055797 5.198051 5.089187 4.204759 4.119987 5.166931 5.055536 7.052153 6.944246 0.000000 6.701475 7.571950 2.140142 2.085992 1.112820 2.893075 3.384374 3.034923 4.030903 4.216030 4.488837 5.342172 6.167637 4.386165 5.426677 5.261932 5.768179 7.227424 8.293067 1.788687 0.000000 6.205172 6.801470 1.019818 2.495472 2.124479 2.100954 3.163458 3.380947 3.366212 2.647136 4.333076 4.834919 5.479672 4.566921 4.615843 4.041976 5.352481 7.217237 7.359491 2.922152 2.792327 0.000000 8.612626 6.172572 3.107423 1.017857 2.124859 4.416662 2.087247 5.030848 3.373018 5.500670 2.606823 7.207458 4.805327 6.435375 4.549075 6.796572 4.005812 9.309179 7.192028 2.896158 2.287240 3.088208 0.000000 4.665978 8.601582 2.734680 4.082920 2.648655 2.191942 4.958751 1.094679 4.887693 3.447206 6.309059 3.432517 7.289534 2.164000 6.168573 3.915234 7.341486 4.943963 8.935929 2.315502 2.534937 3.740519 4.660311 0.000000 7.176313 4.670424 2.726396 2.727834 2.660006 3.514771 2.183484 4.136088 1.094365 4.344125 3.441655 5.872699 3.437654 5.298969 2.170439 5.456180 3.916941 7.923984 4.952531 2.319285 3.753050 2.972212 3.734672 4.087792 0.000000 4.557555 8.437145 2.680028 4.890720 4.151152 2.188781 5.410900 3.441561 5.161783 1.097222 6.615166 3.438864 7.264095 3.919555 6.193064 2.164630 7.438803 5.854780 8.668562 4.630807 4.646946 2.443832 5.507615 4.361705 4.430557 0.000000 10.596954 4.555725 4.960305 2.681614 4.116965 6.343502 2.188603 7.065135 3.442021 7.289916 1.097607 9.186195 3.437210 8.473983 3.918792 8.650347 2.165111 11.349744 5.854338 4.539665 4.573505 4.711185 2.395561 6.700424 4.355095 7.093403 0.000000 2.801000 10.598713 4.634486 6.460379 5.016670 3.450152 7.261270 2.166165 6.952792 3.916818 8.657284 2.189103 9.368100 1.094637 8.106700 3.446088 9.604018 2.592025 10.701981 4.685057 4.888668 5.513207 7.054191 2.464350 5.980869 5.014025 9.110057 0.000000 9.130514 2.799638 5.126740 4.639122 5.021569 5.874229 3.443413 6.485846 2.164690 6.450882 3.915469 7.951119 2.190383 7.501851 1.094442 7.466729 3.446702 9.876818 2.591620 4.615385 6.093940 5.134387 5.500457 6.433275 2.474705 6.343471 5.013064 8.127323 0.000000 2.567937 10.507918 4.625834 7.025627 5.968464 3.462322 7.610099 3.915322 7.183408 2.178226 8.917828 2.167192 9.388558 3.428192 8.164143 1.094612 9.717208 4.024020 10.522381 6.185622 6.263026 4.760097 7.665132 5.009568 6.253288 2.505849 9.435788 4.343057 8.095624 0.000000 12.012161 2.567443 6.599774 4.631262 5.942918 7.906201 3.458920 8.667572 3.917414 8.710516 2.180487 10.641975 2.166792 10.013386 3.429789 10.040308 1.094437 12.800286 4.024654 6.065964 6.655975 6.303425 4.719489 8.362133 5.011132 8.414690 2.506821 10.660377 4.344024 10.741007 0.000000 2.133100 12.791965 6.534230 8.577858 7.144840 5.205226 9.447156 4.222779 9.144875 5.122671 10.845818 2.769829 11.573254 2.872061 10.286103 4.090495 11.818307 1.108736 12.834239 6.970922 6.925266 7.256402 9.103027 4.723995 8.143590 6.124395 11.257993 2.378436 10.247629 4.520709 12.876856 0.000000 2.133094 12.077831 6.536098 8.562336 7.156119 5.210164 9.194237 4.230825 8.636738 5.125457 10.616861 2.772237 10.970518 2.877759 9.610355 4.092881 11.418885 1.108722 11.935020 6.764933 7.180360 7.292713 9.248358 4.737456 7.573338 6.124759 11.185852 2.386747 9.397346 4.521509 12.504727 1.808182 0.000000 2.047872 13.454512 7.538254 9.738338 8.342216 6.144609 10.457685 5.376040 9.966510 5.724898 11.878080 3.331691 12.327801 3.965958 10.976418 4.441004 12.731889 1.100377 13.327358 8.130835 8.299461 8.162996 10.361983 6.042012 8.906501 6.605425 12.394956 3.685429 10.782040 4.502285 13.813165 1.804798 1.804819 0.000000 11.350266 2.133334 7.428251 6.535204 7.112232 8.214441 5.196387 8.715248 4.223875 8.828566 5.120071 10.221310 2.769820 9.708414 2.872734 9.805857 4.089720 12.000411 1.108445 6.623995 8.113409 7.432291 7.246119 8.534965 4.745706 8.714122 6.119589 10.227360 2.384078 10.417085 4.520437 12.391458 11.413318 12.887877 0.000000 12.750830 2.047991 8.583858 7.542281 8.332556 9.480055 6.136105 10.148124 5.374511 9.985216 5.723385 11.604281 3.331116 11.186491 3.965655 11.033667 4.438858 13.510935 1.100270 8.014709 9.338110 8.404681 8.134239 10.026888 6.050262 9.703436 6.603685 11.789439 3.685116 11.559118 4.500874 13.917638 12.987469 14.381779 1.804820 0.000000 11.144762 2.133383 7.197502 6.545384 7.183228 7.998284 5.204747 8.755357 4.228118 8.365528 5.127054 10.025667 2.774641 9.733105 2.878118 9.379258 4.093470 11.985840 1.108446 6.915192 8.255023 6.979048 7.260321 8.776655 4.735361 8.042317 6.128667 10.411412 2.381619 9.844548 4.523011 12.440264 11.520781 12.824439 1.808363 1.804652 0.000000 C15H18N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:18,19,8,10,9,11,14,16,15,17,5,6,7,12,13,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:37OONNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6;s7;s6;s7;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s5;s5;s3;s4;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8790101 0.1158361 0.1080264 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= 11325 NPrTT= 57744 LenC2= 9204 LenP2D= 29275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.35D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -840.949517226347 -841.050147978988 -0.100630752641 -841.206331868509 -0.156183889520 -841.207351879925 -0.001020011417 -841.211171887843 -0.003820007918 -841.211383401715 -0.000211513872 -841.211392818426 -0.000009416712 -841.211376322114 0.000016496313 -841.211376240582 0.000000081532 -841.211376673109 -0.000000432527 -841.211376758949 -0.000000085840 -841.211376782056 -0.000000023107 -841.211376783019 -0.000000000963 -841.211376783099 -0.000000000080 -841.211376783103 -0.000000000005 -841.211376783 15 8.370127225675e+02 -4.528373688793e+03 1.566038810672e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859172. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 5.35D+02 1.17D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 1.79D+02 2.06D+00. 111 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 7.74D-01 6.20D-02. 111 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 6.12D-04 2.02D-03. 70 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 5.27D-08 1.35D-05. 8 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 6.20D-12 1.64D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 1.65D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 525 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.880 -10.907 167.811 13.025 4.098 131.417 462.380 -37.797 315.485 27.980 14.436 251.737 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2252.200S 2018-04-12T18:17:38.000+02:00 -18.78085 -18.77761 -14.01554 -14.00169 -9.97115 -9.94946 -9.94486 -9.94350 -9.94194 -9.94154 -9.93777 -9.90127 -9.90041 -9.89813 -9.89768 -9.89684 -9.89610 -9.89483 -9.89441 -0.95535 -0.95187 -0.87605 -0.82850 -0.76357 -0.75191 -0.68377 -0.67545 -0.67195 -0.66220 -0.63347 -0.61768 -0.60142 -0.55496 -0.54564 -0.52969 -0.52474 -0.48674 -0.48369 -0.46890 -0.46174 -0.44447 -0.42562 -0.40704 -0.40372 -0.40239 -0.40114 -0.39919 -0.38990 -0.38539 -0.36935 -0.36659 -0.35981 -0.35677 -0.34755 -0.34378 -0.33484 -0.32755 -0.30830 -0.30501 -0.29218 -0.28228 -0.27156 -0.26891 -0.22913 -0.22317 -0.21960 -0.21471 -0.15903 -0.14901 -0.03290 -0.02923 -0.00641 0.00009 0.04714 0.05323 0.05754 0.07497 0.08744 0.09582 0.09792 0.10107 0.10756 0.11433 0.11927 0.12979 0.13406 0.14826 0.15446 0.15891 0.16185 0.16389 0.16743 0.17423 0.17532 0.17665 0.18430 0.19238 0.19983 0.20456 0.20872 0.21522 0.22613 0.23766 0.23958 0.24295 0.25615 0.27449 0.28795 0.29183 0.29275 0.29631 0.29875 0.30254 0.30377 0.30640 0.31028 0.31953 0.33275 0.34257 0.34402 0.35941 0.36293 0.36836 0.37138 0.37427 0.37930 0.38168 0.39359 0.40002 0.40567 0.40891 0.41404 0.42274 0.42801 0.43003 0.43351 0.43739 0.44335 0.44457 0.44534 0.44953 0.46137 0.47742 0.49166 0.49466 0.50012 0.52337 0.54408 0.57988 0.58879 0.60427 0.62344 0.62794 0.63311 0.64391 0.65017 0.65736 0.66366 0.68745 0.71403 0.72402 0.73145 0.78293 0.79173 0.79479 0.79674 0.81888 0.83689 0.85575 0.86470 0.86745 0.89487 0.91943 0.92496 0.93303 0.94495 0.95899 0.96337 0.98027 1.02324 1.03106 1.04788 1.04946 1.05039 1.05305 1.06533 1.07242 1.07974 1.08886 1.09897 1.12618 1.15551 1.17468 1.19339 1.20534 1.21157 1.24473 1.30207 1.30740 1.34097 1.34911 1.46483 1.47157 1.51850 1.60427 1.80027 1.80467 22.27683 22.28940 22.51766 22.52119 22.53262 22.55180 22.55985 22.58273 22.58539 22.63550 22.63935 22.71793 22.72275 22.78578 22.78932 31.54202 31.55945 41.56937 41.57234 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.271829 -0.270901 -0.422664 -0.443419 -0.399772 0.463484 0.434884 -0.367056 -0.366783 -0.397635 -0.403042 0.307410 0.311350 -0.358960 -0.354508 -0.330612 -0.330678 -0.537170 -0.537553 0.224524 0.223426 0.300409 0.289741 0.231355 0.261564 0.219704 0.216569 0.233529 0.236868 0.244544 0.246201 0.215169 0.215556 0.240611 0.217146 0.241306 0.217231 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.271829 -0.270901 -0.122255 -0.153678 0.048178 0.463484 0.434884 -0.135700 -0.105219 -0.177931 -0.186474 0.307410 0.311350 -0.125431 -0.117640 -0.086067 -0.084477 0.134166 0.138130 0.00000 -8.68711160e-02 -3.55602289e-01 -6.05278433e-01 2.85880163e+02 -1.09071486e+01 1.67810695e+02 1.30248043e+01 4.09837302e+00 1.31416687e+02 -9.6074 -2.7964 -1.2122 -0.0009 -0.0007 -0.0004 11.9678 27.0924 42.0246 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2365 27.0853 41.9962 70.7463 79.6572 96.3174 108.5336 147.1141 160.4988 182.5327 228.0431 238.9340 242.3826 257.3679 269.8345 291.1299 358.2824 362.6985 367.2625 377.5223 409.0405 413.2871 423.3787 473.6679 500.4858 508.9199 512.3057 520.1486 580.2108 631.7534 636.6744 704.1139 710.7489 712.6152 741.7825 786.7596 798.7742 806.1146 813.5500 816.4952 847.4721 899.0925 916.1620 938.7336 940.3413 986.5947 988.1314 997.9026 998.9862 1043.5942 1079.7775 1107.7282 1112.5158 1113.2574 1122.0609 1132.6749 1157.4491 1158.4043 1179.4058 1181.8819 1219.0006 1221.9244 1252.6832 1266.7697 1289.2396 1309.8701 1313.0112 1359.4012 1372.1924 1388.9088 1417.4677 1422.7667 1435.9820 1437.4930 1458.6003 1463.4431 1465.5148 1473.2403 1475.2023 1484.0602 1495.9588 1508.4198 1522.1172 1582.9999 1592.2636 1637.8159 1641.9776 2906.8100 2944.4919 2947.1139 2950.0346 3029.4437 3033.5765 3115.3858 3116.7143 3118.6004 3120.2030 3138.9729 3145.1231 3159.9596 3162.9634 3164.0414 3166.7514 3573.2683 3590.0039 5.3311 3.9851 3.4104 4.2639 3.4859 3.9927 4.5908 4.2043 4.3011 3.4578 1.8655 2.8137 1.2183 1.7495 2.7030 1.1566 4.2769 5.5269 2.3137 2.4373 3.4602 3.0142 2.1617 4.0404 3.9098 4.0173 2.2443 2.4308 4.6722 6.9277 6.5788 4.3275 3.4371 3.5428 5.3792 1.3608 1.3919 3.4818 1.6494 1.7254 5.0376 1.3825 1.3694 1.3444 1.3431 4.7896 5.4148 3.4283 3.4934 1.9697 2.9149 1.8597 1.2614 1.2614 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