Gaussian 09 GINC-KIMIK2033 CBGUSER 000258311 EM64L-G09RevD.01 22-Feb-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 216.15129999999988 0 1 AuxInfo=1/0/N:16,17,13,14,11,12,5,6,7,8,15,9,10,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:35OO1NNCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s9;s9;s11;s12;s13s14;s15;s1;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6668.inp" -scrdir="/scratch/" chk=000258311.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 14 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 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 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 R36 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 10 17 10 5 6 9 7 8 10 7 18 19 8 20 21 22 23 24 25 11 12 13 26 14 27 15 28 15 29 16 30 31 32 33 34 35 1.389 1.454 1.2143 1.493 1.5027 1.4366 1.4927 1.4938 1.4024 1.5378 1.1149 1.1159 1.5361 1.1154 1.1148 1.115 1.1154 1.1164 1.114 1.4115 1.413 1.3928 1.0908 1.3939 1.0867 1.403 1.0893 1.4029 1.0895 1.4942 1.0978 1.0978 1.1 1.0943 1.0959 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 5 5 6 7 7 8 3 3 3 7 7 18 3 3 3 8 8 20 4 4 4 5 5 22 4 4 4 6 6 24 3 3 11 1 1 2 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 15 15 15 30 30 31 1 1 1 33 33 34 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 17 17 17 17 17 17 17 6 9 9 8 10 10 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 11 12 12 2 4 4 13 26 26 14 27 27 15 28 28 15 29 29 14 16 16 30 31 32 31 32 32 33 34 35 34 35 35 115.0515 112.2256 117.4464 114.4937 115.0071 116.7912 118.4068 113.0274 111.2784 106.2273 109.8042 110.4916 105.7082 112.4441 106.8355 111.6031 108.7976 109.4536 107.5199 110.6567 110.5804 106.8841 111.1075 110.8656 106.5898 110.3159 107.5629 111.1757 110.2217 110.6794 106.7774 121.4022 119.8181 118.4714 123.1705 109.7876 126.877 120.6584 120.1492 119.1903 120.3575 120.9241 118.7063 120.7723 119.3646 119.8631 120.9917 119.2369 119.7713 118.7472 120.5912 120.6559 112.2777 112.2124 110.6904 106.8956 107.2297 107.2466 108.8174 110.3303 102.3859 110.782 112.0968 112.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 10 10 10 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 12 12 3 3 11 11 9 9 26 26 9 9 27 27 11 11 28 28 12 12 29 29 13 13 13 14 14 14 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 10 10 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 2 4 33 34 35 7 18 19 7 18 19 8 20 21 8 20 21 11 12 11 12 5 22 23 5 22 23 6 24 25 6 24 25 1 2 1 2 4 22 23 4 22 23 4 22 23 4 24 25 4 24 25 4 24 25 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 16 14 16 13 16 13 16 30 31 32 30 31 32 6.2752 -169.3461 73.3105 -48.4257 -167.8918 -32.8815 -156.9791 88.4419 102.9177 -21.18 -135.7589 -26.0021 -145.2926 97.4427 -163.1672 77.5424 -39.7224 18.6876 -167.7875 153.5177 -32.9574 -23.5265 -147.0761 97.2856 121.9201 -1.6294 -117.2678 -33.5537 -153.8043 89.625 -178.4123 61.3371 -55.2336 -161.9496 22.6328 -17.7079 166.8745 60.1508 -176.604 -58.266 -174.9478 -51.7026 66.6355 -58.7308 64.5144 -177.1475 61.4797 -179.8819 -61.9877 179.619 -61.7426 56.1516 -63.1567 55.4818 173.3759 173.6581 -5.8247 0.0485 -179.4343 -173.8439 4.8749 -0.1302 178.5886 0.2571 -179.7745 179.7448 -0.2868 -0.0921 179.7706 -178.839 1.0236 -0.4733 -179.6085 179.5584 0.4232 0.3915 179.5261 -179.4705 -0.3358 -151.8278 -31.3944 88.3778 29.0536 149.4869 -90.7409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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= 9591 NPrTT= 48616 LenC2= 8338 LenP2D= 27205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.93D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00150 0.00309 0.00659 0.00731 0.00779 0.00842 0.01264 0.01555 0.01675 0.01831 0.01938 0.01990 0.02034 0.02084 0.02100 0.02119 0.02126 0.02170 0.02782 0.03695 0.04252 0.05228 0.05408 0.05598 0.05867 0.06129 0.06964 0.07167 0.07196 0.08053 0.08941 0.08957 0.09047 0.09077 0.09285 0.10102 0.10585 0.10750 0.12596 0.15747 0.15979 0.15998 0.16000 0.16010 0.16040 0.16046 0.16088 0.16157 0.16337 0.19881 0.21301 0.21779 0.21932 0.22939 0.23329 0.24316 0.24698 0.24964 0.25007 0.25572 0.26426 0.26521 0.27978 0.30172 0.31052 0.31808 0.31892 0.31944 0.31960 0.32046 0.32168 0.32196 0.32278 0.32663 0.33138 0.33324 0.33668 0.33884 0.33929 0.34124 0.34249 0.34290 0.34480 0.34844 0.34887 0.35250 0.37775 0.37853 0.40996 0.42061 0.43190 0.44556 0.44847 0.45588 0.46283 0.47629 0.50372 0.88460 RFO step: Lambda=-9.03303237D-09. 1 2 0.00046989 0.00000012 0.00000054 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.66963 2.79203 2.38441 2.78984 2.78333 2.65730 2.79220 2.79806 2.60186 2.90796 2.09227 2.10203 2.91179 2.08858 2.10357 2.08385 2.09504 2.08437 2.09454 2.70070 2.70030 2.66277 2.06837 2.66356 2.06868 2.67938 2.07426 2.67898 2.07423 2.87154 2.08796 2.08810 2.09415 2.08477 2.08448 2.07813 1.99334 2.04862 2.11123 2.12213 2.05431 2.07840 2.14839 1.93177 1.90920 1.95086 1.88374 1.91244 1.87373 1.94414 1.90508 1.95356 1.87203 1.91463 1.87112 1.92831 1.88776 1.92589 1.92996 1.91366 1.87751 1.92694 1.90925 1.92283 1.91657 1.91307 1.87446 2.11257 2.12239 2.04822 2.15508 1.93111 2.19700 2.10914 2.09993 2.07387 2.10845 2.10238 2.07177 2.12934 2.07211 2.08169 2.12988 2.07199 2.08121 2.04125 2.12112 2.12068 1.94504 1.94659 1.94669 1.88097 1.87047 1.87015 1.93023 1.92902 1.82669 1.90190 1.93805 1.93748 0.01843 -3.12378 1.05037 -1.05735 3.13875 -0.39834 -2.47175 1.73867 2.69125 0.61785 -1.45492 -0.57318 -2.63708 1.57758 2.62076 0.55685 -1.51167 0.25780 -2.87876 -2.93800 0.20863 -0.59522 -2.70986 1.52393 2.47916 0.36451 -1.68488 -0.36735 -2.47835 1.74812 2.84436 0.73336 -1.32335 -3.10310 0.03786 -0.03254 3.10842 1.00168 3.09107 -1.12469 3.09045 -1.10335 0.96408 -1.15759 0.93180 2.99922 0.97644 3.08308 -1.14483 3.06011 -1.11644 0.93884 -1.19637 0.91026 2.96554 -3.13792 0.02773 -0.00115 -3.11869 -3.13733 0.04128 0.00912 -3.09545 -0.00943 -3.14005 3.10846 -0.02216 -0.00695 -3.13347 3.09826 -0.02826 0.01156 -3.11282 -3.14107 0.01774 -0.00341 3.12097 3.12303 -0.03578 -2.66540 -0.56235 1.52804 0.49420 2.59725 -1.59555 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00003 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 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00003 0.00000 0.00001 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-0.00027 -0.00060 -0.00060 -0.00066 -0.00022 -0.00026 0.00018 0.00013 -0.00022 -0.00014 -0.00020 -0.00017 -0.00009 -0.00015 -0.00022 -0.00014 -0.00020 0.00015 0.00012 0.00014 0.00009 0.00006 0.00008 0.00016 0.00013 0.00016 -0.00011 -0.00017 -0.00001 -0.00008 0.00010 0.00006 0.00000 -0.00004 0.00001 0.00000 0.00007 0.00007 0.00002 0.00002 0.00006 0.00006 0.00001 0.00003 0.00002 0.00004 -0.00003 -0.00005 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00006 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00004 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 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-0.00023 -0.00028 -0.00047 -0.00040 -0.00046 -0.00048 -0.00058 -0.00030 -0.00040 -0.00001 -0.00001 0.00001 0.00052 0.00052 0.00054 0.00004 0.00006 0.00000 -0.00052 -0.00049 -0.00055 -0.00027 -0.00036 0.00030 0.00021 -0.00015 -0.00011 -0.00016 -0.00015 -0.00010 -0.00015 -0.00018 -0.00014 -0.00019 0.00011 0.00012 0.00011 0.00004 0.00005 0.00004 0.00009 0.00010 0.00009 -0.00006 -0.00012 0.00004 -0.00002 0.00007 -0.00003 -0.00003 -0.00013 -0.00003 0.00001 0.00002 0.00007 0.00001 0.00001 0.00011 0.00011 0.00002 0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 2.66961 2.79205 2.38443 2.78985 2.78331 2.65722 2.79219 2.79803 2.60182 2.90793 2.09229 2.10203 2.91182 2.08857 2.10355 2.08385 2.09505 2.08437 2.09455 2.70068 2.70030 2.66279 2.06837 2.66354 2.06868 2.67935 2.07426 2.67899 2.07423 2.87152 2.08796 2.08809 2.09414 2.08475 2.08448 2.07813 1.99340 2.04859 2.11121 2.12219 2.05429 2.07840 2.14844 1.93183 1.90921 1.95083 1.88366 1.91248 1.87371 1.94410 1.90505 1.95359 1.87201 1.91465 1.87116 1.92835 1.88780 1.92587 1.92992 1.91367 1.87748 1.92694 1.90927 1.92286 1.91654 1.91303 1.87448 2.11256 2.12245 2.04817 2.15506 1.93116 2.19697 2.10916 2.10003 2.07375 2.10849 2.10241 2.07171 2.12937 2.07203 2.08173 2.12990 2.07195 2.08124 2.04120 2.12116 2.12070 1.94503 1.94659 1.94668 1.88097 1.87047 1.87015 1.93024 1.92903 1.82669 1.90188 1.93807 1.93747 0.01832 -3.12398 1.04984 -1.05787 3.13825 -0.39802 -2.47138 1.73907 2.69175 0.61839 -1.45434 -0.57347 -2.63731 1.57730 2.62029 0.55645 -1.51212 0.25732 -2.87934 -2.93830 0.20823 -0.59523 -2.70987 1.52394 2.47968 0.36504 -1.68433 -0.36731 -2.47829 1.74813 2.84384 0.73286 -1.32390 -3.10336 0.03751 -0.03225 3.10862 1.00153 3.09096 -1.12485 3.09030 -1.10345 0.96392 -1.15778 0.93166 2.99903 0.97655 3.08319 -1.14472 3.06015 -1.11639 0.93888 -1.19628 0.91036 2.96563 -3.13798 0.02761 -0.00112 -3.11871 -3.13725 0.04126 0.00910 -3.09558 -0.00947 -3.14004 3.10848 -0.02209 -0.00694 -3.13346 3.09837 -0.02815 0.01158 -3.11279 -3.14110 0.01773 -0.00341 3.12095 3.12303 -0.03579 -2.66543 -0.56238 1.52802 0.49418 2.59723 -1.59556 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001739 0.000470 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.313191e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 10 17 10 5 6 9 7 8 10 7 18 19 8 20 21 22 23 24 25 11 12 13 26 14 27 15 28 15 29 16 30 31 32 33 34 35 1.4127 1.4775 1.2618 1.4763 1.4729 1.4062 1.4776 1.4807 1.3768 1.5388 1.1072 1.1123 1.5409 1.1052 1.1132 1.1027 1.1086 1.103 1.1084 1.4291 1.4289 1.4091 1.0945 1.4095 1.0947 1.4179 1.0977 1.4177 1.0976 1.5196 1.1049 1.105 1.1082 1.1032 1.1031 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 5 5 6 7 7 8 3 3 3 7 7 18 3 3 3 8 8 20 4 4 4 5 5 22 4 4 4 6 6 24 3 3 11 1 1 2 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 15 15 15 30 30 31 1 1 1 33 33 34 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 17 17 17 17 17 17 17 6 9 9 8 10 10 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 11 12 12 2 4 4 13 26 26 14 27 27 15 28 28 15 29 29 14 16 16 30 31 32 31 32 32 33 34 35 34 35 35 114.2101 117.3774 120.9646 121.5888 117.703 119.0835 123.0939 110.6823 109.3889 111.7759 107.9305 109.5748 107.3566 111.391 109.1531 111.9307 107.2592 109.7003 107.207 110.4843 108.1608 110.3452 110.5787 109.6448 107.5734 110.4056 109.3919 110.1699 109.8115 109.6107 107.3987 121.0413 121.6038 117.3544 123.4769 110.6444 125.8787 120.845 120.3169 118.824 120.8055 120.4575 118.7038 122.0023 118.7229 119.2718 122.0334 118.7163 119.2448 116.9549 121.5313 121.5062 111.4424 111.5313 111.5372 107.7715 107.17 107.1514 110.5939 110.5248 104.6617 108.9708 111.0423 111.0093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 10 10 10 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 12 12 3 3 11 11 9 9 26 26 9 9 27 27 11 11 28 28 12 12 29 29 13 13 13 14 14 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 10 10 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 2 4 33 34 35 7 18 19 7 18 19 8 20 21 8 20 21 11 12 11 12 5 22 23 5 22 23 6 24 25 6 24 25 1 2 1 2 4 22 23 4 22 23 4 22 23 4 24 25 4 24 25 4 24 25 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 16 14 16 13 16 13 16 30 31 32 30 31 1.0558 -178.9794 60.1815 -60.5817 179.8372 -22.8235 -141.621 99.6186 154.1975 35.3999 -83.3605 -32.8406 -151.0937 90.3889 150.1583 31.9052 -86.6123 14.7706 -164.9408 -168.3351 11.9535 -34.1035 -155.2636 87.3148 142.0452 20.8851 -96.5364 -21.0477 -141.9993 100.1602 162.9699 42.0184 -75.8222 -177.7943 2.1695 -1.8647 178.0991 57.3922 177.1055 -64.44 177.0697 -63.2171 55.2374 -66.3251 53.3882 171.8427 55.946 176.6472 -65.5937 175.3314 -63.9675 53.7916 -68.5472 52.154 169.9131 -179.7894 1.5887 -0.0661 -178.688 -179.7557 2.3654 0.5227 -177.3562 -0.5406 -179.9117 178.1016 -1.2696 -0.3983 -179.5343 177.5171 -1.6189 0.6622 -178.3512 -179.97 1.0166 -0.1951 178.8185 178.9364 -2.0499 -152.7159 -32.2202 87.5504 28.3155 148.8113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:16,17,13,14,11,12,5,6,7,8,15,9,10,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:35OO1NNCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s9;s9;s11;s12;s13s14;s15;s1;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291190 0.000000 4.925302 5.097022 0.000000 2.283630 2.341980 2.990427 0.000000 4.481107 4.095415 1.493031 2.492498 0.000000 4.129503 4.820606 1.502743 2.486914 2.486909 0.000000 3.643404 2.862051 2.527928 1.492659 1.537847 2.779038 0.000000 2.614589 3.637480 2.525982 1.493842 2.728033 1.536139 2.518889 0.000000 6.248942 6.252648 1.436568 4.177835 2.504010 2.472248 3.469107 3.806050 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2.176496 2.769976 10.746975 4.455791 4.993364 5.979089 6.451736 6.912856 6.656301 7.961565 6.881271 2.464374 5.000060 0.000000 9.099165 9.620566 4.635241 7.338771 5.929769 4.970564 7.001191 6.420772 3.452202 8.696482 3.905586 2.162908 3.417200 1.097634 2.175993 2.768971 10.572680 5.956726 6.434231 4.426817 5.097157 7.963289 6.878206 6.899565 6.577207 4.999637 2.462794 4.333000 0.000000 11.140960 11.358802 6.314741 9.196552 7.308890 7.050656 8.581054 8.471807 4.930759 10.570451 4.626597 4.117821 3.439395 2.725537 2.181145 1.104903 12.615504 7.023232 7.693707 6.664422 7.238346 9.383385 8.485866 9.114946 8.536142 5.565430 4.789364 3.772574 2.515081 0.000000 11.242697 11.185930 6.315480 9.188056 7.000867 7.357230 8.390719 8.668169 4.933300 10.529057 4.131520 4.618618 2.743337 3.427858 2.182311 1.104974 12.686815 6.540464 7.247741 7.157486 7.667088 9.028980 8.400763 9.474952 8.652134 4.817526 5.545317 2.550817 3.749627 1.785235 0.000000 10.998264 11.299079 6.295734 9.153764 7.196178 7.140095 8.616785 8.387583 4.916067 10.489138 4.358020 4.380051 3.087736 3.114353 2.184827 1.108178 12.450018 6.998889 7.322708 6.696463 7.587602 9.352541 8.749596 9.111096 8.222560 5.160260 5.205159 3.185753 3.237220 1.780952 1.780797 0.000000 2.132294 2.713469 6.836639 3.977569 6.379565 6.036213 5.088378 4.674255 8.233029 2.716732 9.144912 8.964428 10.523564 10.368474 11.114818 12.628795 1.103211 7.209445 6.455597 6.688564 6.066119 5.012245 5.397890 4.259129 5.028093 8.897177 8.569294 11.252782 10.992768 13.052941 13.149673 13.016932 0.000000 2.131318 2.705203 6.740079 3.988603 6.126759 6.170096 5.082128 4.674434 8.101507 2.718586 8.828330 8.992534 10.209775 10.349299 10.937316 12.432573 1.103061 6.997191 5.891077 6.778374 6.505549 4.854317 5.723120 4.531995 4.649013 8.442958 8.763558 10.833491 11.071291 12.987555 12.917039 12.713257 1.795833 0.000000 2.052996 3.800799 6.947096 4.347018 6.707666 6.032004 5.712356 4.546066 8.271595 3.314588 9.218635 8.909118 10.546187 10.277620 11.061606 12.539726 1.099701 7.691516 6.604956 6.427084 6.284387 5.811595 6.213807 4.000341 4.573395 9.037727 8.484408 11.299949 10.851123 12.985169 13.156437 12.783433 1.815938 1.815456 0.000000 1.8385795 0.1649860 0.1561058 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= 197 197 197 197 197 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 9591 NPrTT= 48616 LenC2= 8285 LenP2D= 26869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.32D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -764.802471948393 -764.793601211818 0.008870736575 -765.013471894417 -0.219870682599 -764.956877168782 0.056594725635 -765.100148585378 -0.143271416597 -765.118622371047 -0.018473785668 -765.119165273979 -0.000542902932 -765.119339581171 -0.000174307193 -765.119345964889 -0.000006383718 -765.119223458867 0.000122506022 -765.119223137545 0.000000321322 -765.119223806919 -0.000000669374 -765.119223833530 -0.000000026611 -765.119223852820 -0.000000019289 -765.119223854146 -0.000000001327 -765.119223854213 -0.000000000067 -765.119223854205 0.000000000009 -765.119223854 17 7.618381058783e+02 -4.154034899892e+03 1.441730365450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.70737947e-03 -6.13160928e-01 -1.94706538e-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 8 8 7 7 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 -0.007602832 -0.013160270 -0.005392019 0.023207831 0.060420615 0.011300711 -0.000473467 0.008415135 0.021431429 0.006503841 0.006401132 -0.019765390 0.001012383 0.001031532 -0.014931354 -0.003376154 -0.007564190 -0.009212539 -0.001894085 0.003653290 0.014134254 0.003510159 -0.006348940 0.004776144 0.015840711 -0.002342593 -0.013608835 -0.036284056 -0.048077267 0.001336658 0.004370554 0.005881879 -0.002906320 0.004136320 -0.005213246 0.001096375 -0.001294299 0.002790725 0.000720532 -0.001252922 -0.002249391 0.001819271 -0.007106927 0.000434829 0.003563855 -0.010913470 0.000534600 0.001684489 0.001390319 -0.004654413 -0.004301509 0.008488101 -0.009431560 0.002009446 0.001639305 0.004106918 0.005856741 0.005123875 0.002320017 0.004563083 -0.000521559 0.001547007 -0.001741137 0.000372237 -0.008408898 -0.000559253 -0.001765884 0.002722008 -0.006063426 -0.006298635 0.004903608 -0.004786930 -0.001173476 0.000613698 0.002940547 -0.003776642 0.001752654 -0.000092018 0.002718850 -0.003608676 0.000175604 -0.002700919 0.004265130 0.000374149 -0.002852182 -0.003677124 0.001680203 -0.000955432 -0.003948615 0.002329169 -0.000845234 0.004591428 0.000884524 -0.004682557 -0.000459315 -0.003578991 0.005912031 0.000757181 0.004749154 0.004050730 0.003080539 -0.000753310 0.007493484 -0.001079428 0.000266692 0.060420615 0.010456465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.138658744668 -765.138668979168 -0.000010234501 -765.138669023851 -0.000000044683 -765.138669032683 -0.000000008832 -765.138669044332 -0.000000011649 -765.138669045126 -0.000000000794 -765.138669045157 -0.000000000031 -765.138669045138 0.000000000020 -765.138669045 8 7.613628555242e+02 -4.124834855688e+03 1.427398770449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 -18.797564 -18.738149 -14.036501 -14.016826 -10.035625 -9.945973 -9.944520 -9.944193 -9.943053 -9.941816 -9.939422 -9.896761 -9.893603 -9.893446 -9.892496 -9.892070 -9.883114 -1.001163 -0.918864 -0.885104 -0.850677 -0.762151 -0.718459 -0.703434 -0.669053 -0.664781 -0.639071 -0.613315 -0.600041 -0.553059 -0.536878 -0.523483 -0.490505 -0.487534 -0.467532 -0.460961 -0.443073 -0.418532 -0.407835 -0.400617 -0.394546 -0.387910 -0.385616 -0.381974 -0.372438 -0.368216 -0.361423 -0.357937 -0.350635 -0.343768 -0.335162 -0.330360 -0.326531 -0.307781 -0.303800 -0.301446 -0.284763 -0.245158 -0.238120 -0.222263 -0.215078 -0.205919 -0.157291 -0.028636 -0.009948 -0.002302 0.039912 0.059896 0.081470 0.091133 0.097013 0.102615 0.105186 0.108971 0.113817 0.114387 0.122259 0.124370 0.138175 0.140264 0.151257 0.155214 0.156692 0.164654 0.168621 0.170673 0.176953 0.177883 0.182292 0.191235 0.196568 0.200700 0.206938 0.214176 0.222219 0.228315 0.238863 0.249775 0.253141 0.257551 0.260389 0.266029 0.273778 0.283408 0.289721 0.304112 0.309187 0.315038 0.325432 0.327861 0.337194 0.346457 0.351118 0.362711 0.367011 0.377690 0.385901 0.391384 0.395290 0.405761 0.410401 0.418514 0.424519 0.428637 0.433498 0.441313 0.446847 0.453366 0.465767 0.475068 0.507712 0.513273 0.518933 0.530274 0.541310 0.578164 0.609835 0.635104 0.640555 0.651642 0.653474 0.665741 0.673975 0.731949 0.744935 0.760170 0.773849 0.779022 0.784579 0.805987 0.809727 0.821975 0.846105 0.879393 0.889661 0.897257 0.903280 0.947906 0.954757 0.971799 0.978176 0.995052 0.998266 1.018922 1.040153 1.048803 1.049352 1.062982 1.070379 1.083547 1.088875 1.106452 1.111409 1.132424 1.141085 1.154007 1.210927 1.246456 1.275311 1.281053 1.292233 1.323364 1.347359 1.360250 1.475420 1.541268 1.626679 1.666520 1.718015 22.308613 22.361475 22.492474 22.511485 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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 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 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 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 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 1.13237 0.85935 0.94721 0.89496 1.02035 1.13790 1.26303 0.23390 0.35878 0.46400 1.13251 0.85920 0.97090 0.85842 1.20734 1.08003 1.09690 0.38423 0.30235 0.41216 1.15905 0.83122 0.80350 0.71009 0.93797 0.93930 1.22537 0.10309 0.06269 0.40414 1.15912 0.83118 0.81756 0.66782 0.94705 0.97360 1.17674 0.08239 0.10414 0.38602 1.17429 0.81424 0.73058 0.64530 0.87531 0.83047 0.93703 0.07532 0.10547 0.19265 1.17428 0.81423 0.72874 0.65640 0.86618 0.84710 0.93246 0.07572 0.11763 0.19319 1.17429 0.81421 0.72992 0.65863 0.86643 0.85205 0.92622 0.07371 0.12615 0.18409 1.17430 0.81422 0.73235 0.64076 0.87112 0.82877 0.93968 0.06469 0.10449 0.19311 1.17440 0.81412 0.76576 0.30653 0.82573 0.92007 0.82520 -0.08757 -0.09215 0.11658 1.17449 0.81442 0.79730 0.13680 0.86238 0.82029 0.79526 0.05451 0.08134 0.15475 1.17431 0.81412 0.74555 0.53284 0.91986 0.89267 0.82229 0.04667 0.16959 0.24597 1.17431 0.81412 0.74530 0.53078 0.91784 0.88975 0.82702 0.06137 0.15955 0.24764 1.17440 0.81402 0.75050 0.55915 0.91848 0.89506 0.79377 0.10942 0.15369 0.23083 1.17441 0.81402 0.75077 0.55769 0.91811 0.89158 0.79716 0.11344 0.16421 0.22396 1.17438 0.81411 0.75318 0.38309 0.89119 0.88297 0.81106 -0.12066 -0.15722 0.11884 1.17420 0.81433 0.72334 0.72727 0.87409 0.92923 0.92364 0.15460 0.25179 0.24020 1.17437 0.81433 0.75155 0.66446 0.67334 0.97959 0.97340 0.05585 0.19748 0.20497 0.51248 0.25852 0.51297 0.26847 0.51300 0.25610 0.51301 0.27131 0.50705 0.22811 0.51307 0.25952 0.51043 0.24369 0.51239 0.25667 0.51879 0.24893 0.51862 0.25544 0.51700 0.25997 0.51708 0.26042 0.51070 0.26912 0.51052 0.26868 0.50807 0.26167 0.51064 0.25084 0.51053 0.24933 0.51360 0.26013 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N 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 -0.311857 -0.304047 -0.176417 -0.145609 -0.380670 -0.405931 -0.405700 -0.363497 0.431325 0.308461 -0.363860 -0.367683 -0.399330 -0.405344 0.449065 -0.812689 -0.489358 0.229000 0.218562 0.230900 0.215682 0.264836 0.227415 0.245885 0.230941 0.232277 0.225939 0.223039 0.222497 0.220183 0.220794 0.230264 0.238516 0.240141 0.226270 0.00000 -6.62259803e-02 -6.95376779e-01 -1.36152671e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1683 -1.7675 -0.3461 1.8089 -101.9238 -97.9293 -102.3685 -10.9916 -3.1850 -3.8913 -1.1833 2.8112 -1.6280 -10.9916 -3.1850 -3.8913 7.3786 -1.6569 4.3194 -18.1902 -66.5032 -30.1663 14.2421 0.6666 1.0085 7.4473 -7252.3736 -698.8069 -261.9845 -346.0362 -117.9954 -19.1604 6.6115 25.4689 21.1417 -1484.4808 -1375.0448 -158.3839 -42.4476 -2.7094 7.8225 0 -765.138669 4.707E-9 1.05E-5 -0.8797461,2.0900929,-1.2103468,-8.1720116,-2.36794,-2.8930901 C01 [X(C13H18N2O2)] -0.066226 -0.6953768 -0.1361527 @ -0.000006071 0.000023362 -0.000002544 0.000006671 0.000018362 0.000008117 -0.000039505 -0.000004618 -0.000001325 0.000012031 -0.000001387 -0.000016774 0.000015974 -0.000004338 0.000004421 0.000000019 -0.000000855 0.000004791 -0.000009203 0.000002411 0.000005385 0.000007130 0.000018917 -0.000003118 0.000027082 0.000003872 0.000005109 -0.000021550 -0.000038865 0.000019250 0.000024530 -0.000015810 0.000011339 -0.000008270 0.000003917 -0.000010217 -0.000016089 -0.000010824 0.000012751 0.000008863 -0.000006010 -0.000006406 -0.000014418 0.000010735 -0.000011282 0.000005209 -0.000003545 -0.000002022 0.000010264 0.000000485 -0.000000547 0.000000199 -0.000002204 0.000012861 -0.000000124 0.000007144 0.000007304 -0.000001737 -0.000000168 -0.000010726 0.000002235 -0.000006362 -0.000006646 -0.000002550 0.000001216 0.000011816 -0.000000358 -0.000007453 0.000008914 -0.000002025 -0.000003186 -0.000006412 -0.000000819 0.000005799 -0.000006012 -0.000011024 0.000010637 0.000004062 -0.000002809 -0.000012440 -0.000013031 0.000007225 0.000006131 0.000004483 0.000004841 -0.000008074 -0.000009032 0.000000638 -0.000005546 -0.000007503 0.000000130 -0.000004284 0.000001606 0.000001156 0.000002847 -0.000003812 -0.000000835 0.000004514 -0.000004034 0.000001643 0.000006615 0.000003914 0.000001546 0.000009003 -0.000004676 216.15129999999988 AuxInfo=1/0/N:16,17,13,14,11,12,5,6,7,8,15,9,10,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:35OO1NNCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s9;s9;s11;s12;s13s14;s15;s1;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000258311 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:16,17,13,14,11,12,5,6,7,8,15,9,10,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:35OO1NNCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s9;s9;s11;s12;s13s14;s15;s1;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7555.inp" -scrdir="/scratch/" chk=000258311-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 14 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 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 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| 0.000300 0.000060 0.131702 0.029330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.558476e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1170.9345510346 206 480 206 63 63 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 0 216.15129999999988 AuxInfo=1/0/N:16,17,13,14,11,12,5,6,7,8,15,9,10,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:35OO1NNCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s9;s9;s11;s12;s13s14;s15;s1;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356758 0.000000 4.969469 5.082599 0.000000 2.294121 2.350344 2.899246 0.000000 4.680825 4.197211 1.476320 2.478421 0.000000 4.168772 4.815029 1.472874 2.481445 2.519662 0.000000 3.681165 2.847617 2.480370 1.477569 1.538826 2.754380 0.000000 2.684947 3.697771 2.489798 1.480670 2.825059 1.540855 2.531749 0.000000 6.332269 6.460603 1.406181 4.304873 2.508600 2.513265 3.765353 3.762376 0.000000 1.412709 1.261777 4.264889 1.376846 3.670442 3.777946 2.461031 2.512838 5.667668 0.000000 7.261806 7.109620 2.468274 5.178653 2.920596 3.818088 4.396789 4.862542 1.429149 6.473733 0.000000 7.066337 7.476067 2.474908 5.207587 3.814964 2.938057 4.863509 4.389977 1.428937 6.574985 2.441525 0.000000 8.614203 8.516126 3.755753 6.557332 4.323506 4.975514 5.779822 6.135817 2.468394 7.868121 1.409078 2.808822 0.000000 8.450561 8.822017 3.760104 6.580043 4.966245 4.343454 6.140357 5.770948 2.468090 7.950747 2.808096 1.409497 2.417095 0.000000 9.178276 9.320882 4.299528 7.197639 5.211759 5.227304 6.565791 6.556616 2.893359 8.557034 2.472534 2.473084 1.417867 1.417653 0.000000 10.679217 10.831042 5.818838 8.716441 6.696739 6.711430 8.066044 8.048329 4.412703 10.074389 3.867410 3.867750 2.563761 2.563262 1.519553 0.000000 1.477480 2.730674 6.413908 3.635647 5.995396 5.639186 4.885033 4.161948 7.786880 2.427053 8.665237 8.543065 10.033138 9.927729 10.639549 12.141406 0.000000 5.657832 4.840004 2.119113 3.417935 1.107182 3.361448 2.154736 3.881819 2.661401 4.525225 2.667738 3.990189 3.969133 4.948974 4.980877 6.394652 6.913187 0.000000 4.681909 4.277648 2.152963 2.783388 1.112345 3.132873 2.179970 3.091251 3.009632 3.774247 3.135699 4.371311 4.507708 5.430695 5.526268 6.963504 5.923063 1.788284 0.000000 4.748606 5.746111 2.111651 3.412909 3.395164 1.105229 3.827922 2.146231 2.648981 4.620012 4.003336 2.631280 4.961074 3.947447 4.977096 6.382598 6.204720 4.206010 3.839126 0.000000 4.456585 4.948853 2.152481 2.806547 3.065188 1.113160 2.953540 2.183978 3.040823 4.007509 4.380493 3.220483 5.460767 4.594024 5.588894 7.037539 5.860929 3.708271 3.905649 1.785654 0.000000 3.900497 2.422712 3.437067 2.101166 2.185607 3.832841 1.102723 3.407305 4.635118 2.528358 5.025935 5.836147 6.402370 7.051665 7.333152 8.803586 4.863712 2.517130 2.481835 4.885381 4.043393 0.000000 4.225229 3.325225 2.769960 2.133392 2.178110 2.906180 1.108646 3.029995 3.923356 3.037354 4.658315 4.836173 5.954369 6.096205 6.611794 8.087483 5.388153 2.453344 3.093977 4.005054 2.682046 1.784188 0.000000 2.417771 3.951812 3.436684 2.119791 3.881587 2.177818 3.370323 1.102999 4.625965 2.717153 5.832750 5.012342 7.046471 6.389579 7.322491 8.784896 3.803701 4.903160 4.186774 2.501749 2.466674 4.198626 3.673733 0.000000 2.902437 4.108972 2.791124 2.133696 3.074619 2.179256 3.126540 1.108384 3.907453 2.943020 4.845173 4.600692 6.083842 5.889951 6.565078 8.018602 4.300409 4.176731 2.952138 2.433773 3.094911 3.846123 3.861434 1.782203 0.000000 7.080311 6.680686 2.719370 4.999993 2.588742 4.173511 4.093125 4.942321 2.195376 6.186694 1.094532 3.444050 2.161165 3.902031 3.449104 4.724107 8.407448 2.189472 2.562971 4.545687 4.799032 4.507915 4.507380 5.997841 4.855422 0.000000 6.732239 7.360963 2.732920 5.057724 4.178198 2.613935 4.939566 4.092657 2.196830 6.380370 3.444863 1.094697 3.902470 2.160362 3.448626 4.723302 8.195261 4.518917 4.822726 2.125098 2.680809 5.996535 4.808772 4.496711 4.440791 4.369108 0.000000 9.367663 9.113568 4.628735 7.301783 4.946463 5.937552 6.429604 6.998539 3.452487 8.559965 2.162621 3.906375 1.097653 3.417421 2.176495 2.769975 10.746975 4.455791 4.993365 5.979089 6.451736 6.912856 6.656302 7.961565 6.881272 2.464374 5.000060 0.000000 9.099164 9.620565 4.635240 7.338770 5.929769 4.970563 7.001191 6.420772 3.452202 8.696483 3.905585 2.162908 3.417199 1.097634 2.175993 2.768971 10.572679 5.956725 6.434231 4.426816 5.097156 7.963289 6.878205 6.899564 6.577207 4.999636 2.462793 4.333000 0.000000 11.140960 11.358802 6.314740 9.196552 7.308890 7.050655 8.581055 8.471808 4.930759 10.570452 4.626597 4.117821 3.439394 2.725537 2.181145 1.104904 12.615504 7.023231 7.693707 6.664421 7.238346 9.383385 8.485866 9.114945 8.536142 5.565430 4.789364 3.772574 2.515081 0.000000 11.242697 11.185931 6.315480 9.188057 7.000868 7.357230 8.390720 8.668170 4.933300 10.529058 4.131521 4.618619 2.743337 3.427858 2.182311 1.104974 12.686815 6.540464 7.247742 7.157486 7.667089 9.028981 8.400764 9.474952 8.652135 4.817527 5.545318 2.550817 3.749628 1.785235 0.000000 10.998263 11.299078 6.295734 9.153764 7.196178 7.140095 8.616785 8.387583 4.916066 10.489138 4.358020 4.380051 3.087736 3.114352 2.184826 1.108179 12.450018 6.998888 7.322708 6.696463 7.587602 9.352541 8.749596 9.111095 8.222561 5.160260 5.205159 3.185752 3.237220 1.780953 1.780797 0.000000 2.132295 2.713469 6.836640 3.977569 6.379564 6.036213 5.088378 4.674254 8.233029 2.716732 9.144912 8.964428 10.523564 10.368475 11.114819 12.628795 1.103211 7.209445 6.455597 6.688565 6.066119 5.012245 5.397890 4.259129 5.028093 8.897177 8.569294 11.252782 10.992768 13.052941 13.149673 13.016932 0.000000 2.131318 2.705203 6.740080 3.988603 6.126759 6.170096 5.082128 4.674434 8.101507 2.718586 8.828331 8.992534 10.209776 10.349299 10.937317 12.432573 1.103061 6.997192 5.891078 6.778375 6.505550 4.854317 5.723121 4.531996 4.649013 8.442958 8.763559 10.833492 11.071291 12.987555 12.917040 12.713257 1.795833 0.000000 2.052996 3.800799 6.947096 4.347018 6.707666 6.032005 5.712356 4.546066 8.271595 3.314587 9.218635 8.909117 10.546187 10.277620 11.061607 12.539726 1.099701 7.691516 6.604956 6.427085 6.284387 5.811595 6.213807 4.000341 4.573395 9.037727 8.484408 11.299950 10.851123 12.985169 13.156437 12.783433 1.815938 1.815456 0.000000 C13H18N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:16,17,13,14,11,12,5,6,7,8,15,9,10,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:35OO1NNCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s9;s9;s11;s12;s13s14;s15;s1;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8385796 0.1649859 0.1561058 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= 9591 NPrTT= 48616 LenC2= 8285 LenP2D= 26869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.32D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 197 197 197 197 197 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -764.821886549096 -764.757496635546 0.064389913550 -765.012431344015 -0.254934708469 -765.010718419470 0.001712924545 -765.103643671602 -0.092925252132 -765.137985073174 -0.034341401572 -765.138454111607 -0.000469038433 -765.138738317702 -0.000284206096 -765.138745628431 -0.000007310729 -765.138702703929 0.000042924502 -765.138701767681 0.000000936248 -765.138703193083 -0.000001425402 -765.138703182759 0.000000010324 -765.138703235075 -0.000000052316 -765.138703236751 -0.000000001676 -765.138703236796 -0.000000000045 -765.138703236832 -0.000000000036 -765.138703236832 0.000000000000 -765.138703237 18 7.613626080493e+02 -4.124834557749e+03 1.427398695429e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748352. 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= 21321 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= 9.01D-15 1.00D-09 XBig12= 3.95D+02 1.39D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 1.26D+02 2.39D+00. 105 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 4.73D-01 5.48D-02. 105 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 1.89D-04 1.38D-03. 63 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 1.23D-08 1.01D-05. 6 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 2.08D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.00D-09 XBig12= 9.64D-16 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 491 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.358 2.533 144.380 2.887 -8.166 100.207 380.857 15.627 285.043 10.320 -25.274 169.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2168.300S 2018-02-22T06:18:28.000+01:00 -18.79756 -18.73815 -14.03651 -14.01684 -10.03563 -9.94597 -9.94451 -9.94419 -9.94305 -9.94181 -9.93943 -9.89676 -9.89361 -9.89345 -9.89250 -9.89207 -9.88312 -1.00116 -0.91887 -0.88511 -0.85068 -0.76215 -0.71845 -0.70343 -0.66905 -0.66478 -0.63907 -0.61331 -0.60004 -0.55306 -0.53688 -0.52349 -0.49051 -0.48754 -0.46753 -0.46096 -0.44307 -0.41853 -0.40783 -0.40062 -0.39454 -0.38791 -0.38561 -0.38197 -0.37244 -0.36821 -0.36142 -0.35793 -0.35063 -0.34376 -0.33516 -0.33035 -0.32653 -0.30778 -0.30380 -0.30145 -0.28476 -0.24516 -0.23812 -0.22227 -0.21508 -0.20592 -0.15729 -0.02863 -0.00995 -0.00230 0.03991 0.05989 0.08147 0.09113 0.09701 0.10262 0.10519 0.10897 0.11382 0.11439 0.12227 0.12437 0.13818 0.14026 0.15125 0.15522 0.15669 0.16466 0.16862 0.17068 0.17696 0.17789 0.18230 0.19124 0.19657 0.20070 0.20693 0.21418 0.22224 0.22832 0.23886 0.24978 0.25314 0.25755 0.26039 0.26603 0.27380 0.28341 0.28973 0.30411 0.30919 0.31504 0.32543 0.32787 0.33720 0.34647 0.35112 0.36272 0.36702 0.37769 0.38592 0.39139 0.39529 0.40576 0.41040 0.41851 0.42451 0.42864 0.43349 0.44132 0.44684 0.45337 0.46576 0.47507 0.50771 0.51329 0.51893 0.53027 0.54131 0.57816 0.60984 0.63510 0.64055 0.65163 0.65346 0.66571 0.67392 0.73194 0.74494 0.76015 0.77386 0.77902 0.78455 0.80590 0.80974 0.82198 0.84610 0.87940 0.88967 0.89726 0.90328 0.94791 0.95476 0.97179 0.97817 0.99506 0.99828 1.01891 1.04010 1.04878 1.04934 1.06298 1.07037 1.08355 1.08887 1.10645 1.11141 1.13243 1.14109 1.15400 1.21092 1.24644 1.27531 1.28106 1.29224 1.32336 1.34736 1.36025 1.47542 1.54128 1.62669 1.66651 1.71802 22.30861 22.36147 22.49248 22.51148 22.56061 22.56688 22.58578 22.60349 22.62339 22.64154 22.66963 22.72509 22.79691 31.50085 31.56821 41.51362 41.55816 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N 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 -0.311882 -0.304017 -0.176659 -0.145896 -0.380377 -0.405880 -0.405673 -0.363150 0.431287 0.308467 -0.363893 -0.367625 -0.399252 -0.405389 0.449065 -0.812660 -0.489333 0.228979 0.218501 0.230905 0.215659 0.264842 0.227404 0.245849 0.230875 0.232287 0.225923 0.223011 0.222501 0.220182 0.220784 0.230255 0.238512 0.240129 0.226267 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 O O N N C C C C C C C C C C C C C -0.311882 -0.304017 -0.176659 -0.145896 0.067103 0.040684 0.086573 0.113575 0.431287 0.308467 -0.131606 -0.141702 -0.176241 -0.182888 0.449065 -0.141439 0.215575 0.00000 -6.20187025e-02 -6.83718527e-01 -1.87528808e-01 2.55358495e+02 2.53307609e+00 1.44379683e+02 2.88707647e+00 -8.16645633e+00 1.00206508e+02 -27.5207 -7.8303 -0.0009 -0.0005 0.0004 3.1945 12.7613 17.5713 41.5808 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 -27.4411 15.5877 41.4885 66.4624 75.5843 97.1318 118.0232 120.3891 146.8461 174.9746 191.9279 215.8157 266.1916 288.4349 304.4059 324.0361 339.7654 400.6684 414.4728 442.7173 487.5054 505.7036 517.0994 554.1349 623.7144 637.4200 675.1513 695.5465 711.5351 744.0504 788.9947 803.0153 811.7786 862.7574 889.7139 923.7176 934.3220 950.5902 973.1880 986.1096 998.6909 1004.4050 1045.0158 1047.5379 1075.9539 1080.4547 1084.8170 1118.5225 1134.5672 1146.2911 1184.4518 1202.6597 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