Gaussian 09 GINC-KIMIK2079 CBGUSER 000178983 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:10,11,19,9,7,8,14,15,17,18,5,6,12,16,4,13,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36O1ONC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s5;s6;;s1s3s12;s12;s12;s2;s14s16;s15s16;s2;s3;s7;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11762.inp" -scrdir="/scratch/" chk=000178983.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178983 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 16 16 14 12 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 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 18 19 19 19 13 16 19 4 13 20 5 6 7 10 8 11 9 21 9 22 23 24 25 26 27 28 29 13 14 15 17 30 18 31 17 18 32 33 34 35 36 1.2416 1.3608 1.4269 1.4166 1.4019 1.0174 1.3863 1.3864 1.3948 1.4946 1.3949 1.4946 1.3947 1.0868 1.395 1.0868 1.0861 1.0951 1.0949 1.0955 1.0949 1.0951 1.0955 1.4544 1.3947 1.395 1.3949 1.0869 1.395 1.0863 1.395 1.3949 1.0846 1.0866 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 13 3 3 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 5 5 5 24 24 25 6 6 6 27 27 28 13 13 14 1 1 3 12 12 17 12 12 18 2 2 17 14 14 16 15 15 16 2 2 2 34 34 35 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 13 20 20 5 6 6 7 10 10 8 11 11 9 21 21 9 22 22 8 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 15 15 3 12 12 17 30 30 18 31 31 17 18 18 16 32 32 16 33 33 34 35 36 35 36 36 117.0846 128.4909 112.6296 117.2611 119.385 119.378 121.2369 119.3859 121.8702 118.7439 119.3762 121.8767 118.7471 119.9992 120.9872 119.0135 119.995 120.9893 119.0157 120.0068 119.9991 119.9941 110.6089 110.3738 111.8546 109.2975 107.0846 107.5006 110.4112 110.6052 111.851 109.319 107.4256 107.1062 120.0044 119.9863 120.0094 125.0469 119.0653 115.8772 119.9962 121.1652 118.8378 119.9959 122.3655 117.6112 119.9967 120.0086 119.9946 120.0059 116.1684 123.8257 119.998 119.6984 120.3024 111.555 111.5501 107.1641 112.2741 106.9752 106.9678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 16 16 16 13 13 20 20 4 4 20 20 3 3 6 6 3 3 5 5 4 4 10 10 4 4 4 7 7 7 4 4 11 11 4 4 4 8 8 8 5 5 21 21 6 6 22 22 14 14 15 15 13 13 15 15 13 13 14 14 12 12 30 30 12 12 31 31 2 2 18 18 2 2 17 17 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 19 19 19 4 4 4 4 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 17 18 34 35 36 5 6 5 6 1 12 1 12 7 10 7 10 8 11 8 11 9 21 9 21 24 25 26 24 25 26 9 22 9 22 27 28 29 27 28 29 8 23 8 23 7 23 7 23 1 3 1 3 17 30 17 30 18 31 18 31 16 32 16 32 16 33 16 33 14 32 14 32 15 33 15 33 -0.0081 179.9309 63.2242 -63.2293 -179.9968 -90.0116 90.0414 105.0818 -74.8652 0.0068 -178.7893 164.3201 -14.476 -179.9465 0.0189 -0.0005 179.9649 179.9509 -0.0473 0.0049 -179.9933 -0.0029 -179.9549 -179.9694 0.0787 -55.4883 65.5952 -174.7632 124.4773 -114.4392 5.2024 -0.0058 179.9576 179.9924 -0.0441 -64.3849 56.748 176.0453 115.6169 -123.2502 -3.9529 0.0019 -179.9766 179.9548 -0.0237 0.0025 179.981 -179.9617 0.0168 -25.887 152.9854 154.1385 -26.9891 -179.9817 -0.3148 -0.0073 179.6597 179.986 -1.9618 0.0115 178.0638 -0.0009 179.9125 -179.6755 0.2379 -0.0076 179.5975 -178.151 1.454 179.9437 0.0373 0.0048 -179.9016 -179.9395 0.4578 -0.0005 -179.6032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 216 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9514 LenP2D= 30734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.58D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00346 0.00560 0.00913 0.01133 0.01334 0.01496 0.01637 0.01685 0.01908 0.01944 0.02136 0.02147 0.02154 0.02155 0.02156 0.02156 0.02157 0.02158 0.02159 0.02162 0.02166 0.02182 0.02208 0.02222 0.02235 0.02806 0.04487 0.07045 0.07219 0.07253 0.07442 0.10010 0.10715 0.13967 0.15470 0.15832 0.15884 0.15987 0.15998 0.15999 0.15999 0.15999 0.16000 0.16005 0.16010 0.16044 0.16048 0.16100 0.16175 0.16293 0.20850 0.22050 0.22089 0.23059 0.23531 0.23849 0.24344 0.24711 0.24902 0.24939 0.25057 0.25644 0.27673 0.30792 0.32962 0.33255 0.34054 0.34187 0.34206 0.34206 0.34217 0.34221 0.34238 0.34258 0.34385 0.35131 0.35178 0.35186 0.35220 0.35237 0.35283 0.35693 0.38017 0.39421 0.40860 0.42235 0.42675 0.42774 0.43349 0.44482 0.44988 0.45835 0.46429 0.46483 0.46562 0.46693 0.46935 0.47417 0.50382 0.54963 0.71538 0.88523 RFO step: Lambda=-1.05103608D-07. 1 2 3 0.00113025 0.00000107 0.00000000 0.00000122 0.00000105 0.00000105 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 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 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 2.39926 2.64322 2.77154 2.71495 2.64878 1.93242 2.69491 2.69967 2.67952 2.86020 2.67104 2.87125 2.66454 2.07176 2.66846 2.07176 2.07032 2.09034 2.08882 2.08501 2.09016 2.09713 2.08382 2.84185 2.67659 2.69017 2.66170 2.06935 2.65459 2.07222 2.68220 2.68141 2.06705 2.06741 2.09180 2.09199 2.07780 2.05573 2.20237 2.02633 2.02810 2.11226 2.05156 2.11841 2.05734 2.13157 2.09405 2.07279 2.10772 2.10260 2.12093 2.06987 2.09228 2.10706 2.07968 2.09634 2.08944 2.09697 2.09675 1.94445 1.92944 1.93458 1.85846 1.89253 1.90219 1.94604 1.96168 1.93176 1.87076 1.88499 1.86462 2.05347 2.16109 2.06844 2.14247 2.13096 2.00962 2.11837 2.05771 2.10708 2.10889 2.10646 2.06680 2.17605 2.01170 2.09539 2.08268 2.08586 2.11465 2.09234 2.12133 2.06941 1.94140 1.94193 1.83334 1.91461 1.91565 1.91540 0.00791 -3.12396 1.06531 -1.07505 3.13674 -0.98062 2.20730 2.41641 -0.67886 -0.03293 3.12661 2.85300 -0.27065 -3.12292 -0.00445 -0.02944 3.08903 3.11017 -0.04440 0.01508 -3.13949 0.02072 -3.13669 -3.09826 0.02751 -0.74226 1.32056 -2.85139 2.37573 -1.84463 0.26661 0.00879 3.13530 -3.11985 0.00665 -0.91063 1.19050 -3.00935 2.21776 -1.96430 0.11904 0.00223 3.13597 -3.12334 0.01040 -0.01741 3.13204 3.13942 0.00568 -0.35433 2.76945 2.76582 -0.39359 -3.13947 0.00839 0.02240 -3.11293 -3.13897 -0.04685 -0.01900 3.07313 -0.00808 3.13538 3.12707 -0.01265 0.00143 3.12728 -3.09180 0.03406 -3.14146 -0.00177 -0.01002 3.12967 -3.13753 0.01934 0.01330 -3.11302 0.00002 0.00007 0.00010 -0.00003 -0.00006 -0.00002 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00004 0.00003 -0.00002 -0.00001 0.00005 -0.00005 0.00000 0.00000 0.00005 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00001 0.00000 -0.00002 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 -0.00003 0.00020 0.00028 0.00001 -0.00004 -0.00010 -0.00004 -0.00009 -0.00001 0.00003 0.00002 -0.00009 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00003 -0.00007 -0.00001 0.00001 0.00000 -0.00008 -0.00007 0.00002 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-0.00032 -0.00025 -0.00020 -0.00013 -0.00077 -0.00101 -0.00110 -0.00134 -0.00025 -0.00007 0.00007 0.00025 0.00027 0.00022 -0.00006 -0.00011 0.00001 0.00021 -0.00017 0.00002 -0.00002 -0.00010 0.00003 -0.00005 0.00013 -0.00006 -0.00010 -0.00029 -0.00011 -0.00003 0.00010 0.00018 0.00005 0.00006 0.00013 -0.00012 -0.00011 0.00004 0.00003 -0.00002 0.00000 -0.00003 0.00000 0.00004 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00004 0.00006 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00004 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00002 0.00002 0.00017 -0.00004 0.00001 0.00015 -0.00010 -0.00003 0.00003 0.00012 -0.00015 0.00002 -0.00008 0.00006 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00006 0.00008 -0.00002 -0.00003 -0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00005 0.00005 0.00000 0.00009 -0.00005 -0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00007 -0.00010 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00003 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-0.00138 -0.00180 -0.00168 -0.00211 -0.00018 -0.00032 0.00011 -0.00003 0.00025 0.00034 -0.00006 0.00003 -0.00014 -0.00018 0.00000 -0.00004 0.00004 0.00003 -0.00004 -0.00005 -0.00009 -0.00005 0.00012 0.00016 0.00013 0.00013 -0.00007 -0.00007 2.39928 2.64348 2.77195 2.71484 2.64864 1.93236 2.69490 2.69956 2.67952 2.86020 2.67105 2.87119 2.66453 2.07175 2.66846 2.07175 2.07032 2.09032 2.08882 2.08500 2.09015 2.09713 2.08382 2.84177 2.67649 2.69019 2.66176 2.06933 2.65459 2.07221 2.68210 2.68139 2.06704 2.06740 2.09172 2.09191 2.07782 2.05548 2.20249 2.02658 2.02827 2.11243 2.05140 2.11842 2.05734 2.13180 2.09382 2.07280 2.10770 2.10261 2.12092 2.06991 2.09225 2.10705 2.07972 2.09632 2.08944 2.09697 2.09675 1.94453 1.92951 1.93448 1.85838 1.89245 1.90230 1.94602 1.96159 1.93182 1.87077 1.88500 1.86466 2.05364 2.16083 2.06851 2.14248 2.13089 2.00966 2.11834 2.05781 2.10702 2.10885 2.10642 2.06689 2.17605 2.01162 2.09549 2.08264 2.08575 2.11480 2.09230 2.12144 2.06935 1.94128 1.94174 1.83322 1.91494 1.91570 1.91544 0.00835 -3.12373 1.06516 -1.07541 3.13650 -0.97855 2.20901 2.41591 -0.67973 -0.03480 3.12516 2.85371 -0.26950 -3.12361 -0.00511 -0.02975 3.08875 3.11077 -0.04383 0.01530 -3.13930 0.02097 -3.13653 -3.09806 0.02764 -0.74036 1.32246 -2.84937 2.37767 -1.84270 0.26865 0.00875 3.13536 -3.11988 0.00674 -0.91056 1.19050 -3.00933 2.21780 -1.96432 0.11904 0.00215 3.13599 -3.12334 0.01049 -0.01743 3.13192 3.13928 0.00545 -0.35571 2.76764 2.76414 -0.39570 -3.13965 0.00807 0.02251 -3.11296 -3.13873 -0.04651 -0.01905 3.07316 -0.00822 3.13520 3.12707 -0.01269 0.00147 3.12732 -3.09184 0.03401 -3.14155 -0.00182 -0.00990 3.12983 -3.13740 0.01947 0.01323 -3.11309 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000016 0.005649 0.001130 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.217598e-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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 18 19 19 19 13 16 19 4 13 20 5 6 7 10 8 11 9 21 9 22 23 24 25 26 27 28 29 13 14 15 17 30 18 31 17 18 32 33 34 35 36 1.2696 1.3987 1.4666 1.4367 1.4017 1.0226 1.4261 1.4286 1.4179 1.5136 1.4135 1.5194 1.41 1.0963 1.4121 1.0963 1.0956 1.1062 1.1054 1.1033 1.1061 1.1098 1.1027 1.5038 1.4164 1.4236 1.4085 1.0951 1.4047 1.0966 1.4194 1.4189 1.0938 1.094 1.1069 1.107 1.0995 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 16 4 4 13 3 3 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 5 5 5 24 24 25 6 6 6 27 27 28 13 13 14 1 1 3 12 12 17 12 12 18 2 2 17 14 14 16 15 15 16 2 2 2 34 34 35 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 13 20 20 5 6 6 7 10 10 8 11 11 9 21 21 9 22 22 8 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 15 15 3 12 12 17 30 30 18 31 31 17 18 18 16 32 32 16 33 33 34 35 36 35 36 36 117.7845 126.1865 116.0999 116.2018 121.0236 117.5459 121.3758 117.8767 122.1297 119.9803 118.7622 120.7634 120.4702 121.5205 118.5947 119.8786 120.7258 119.1569 120.1116 119.7161 120.1477 120.1347 111.4088 110.549 110.8432 106.4816 108.4337 108.9872 111.5001 112.3961 110.6818 107.1867 108.0017 106.8351 117.6551 123.8211 118.5128 122.7544 122.0948 115.1425 121.3739 117.8983 120.7269 120.8308 120.6912 118.4191 124.6788 115.2621 120.0568 119.3287 119.5107 121.1605 119.8825 121.5431 118.5684 111.2338 111.2647 105.0428 109.6989 109.7587 109.7444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 16 16 16 13 13 20 20 4 4 20 20 3 3 6 6 3 3 5 5 4 4 10 10 4 4 4 7 7 7 4 4 11 11 4 4 4 8 8 8 5 5 21 21 6 6 22 22 14 14 15 15 13 13 15 15 13 13 14 14 12 12 30 30 12 12 31 31 2 2 18 18 2 2 17 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 4 4 4 4 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 17 18 34 35 36 5 6 5 6 1 12 1 12 7 10 7 10 8 11 8 11 9 21 9 21 24 25 26 24 25 26 9 22 9 22 27 28 29 27 28 29 8 23 8 23 7 23 7 23 1 3 1 3 17 30 17 30 18 31 18 31 16 32 16 32 16 33 16 33 14 32 14 32 15 33 15 0.4533 -178.9898 61.038 -61.5956 179.7217 -56.1855 126.4689 138.45 -38.8956 -1.8867 179.1416 163.4647 -15.507 -178.9299 -0.2549 -1.6867 176.9884 178.1999 -2.5441 0.8642 -179.8797 1.1874 -179.7192 -177.5172 1.5761 -42.5286 75.6625 -163.3724 136.1193 -105.6896 15.2756 0.5039 179.6394 -178.7544 0.3811 -52.1751 68.2108 -172.423 127.0683 -112.5458 6.8204 0.1278 179.6778 -178.9542 0.5959 -0.9973 179.4527 179.8754 0.3254 -20.3016 158.6776 158.4697 -22.551 -179.8781 0.4808 1.2835 -178.3576 -179.85 -2.6843 -1.0885 176.0772 -0.463 179.6441 179.1681 -0.7248 0.0819 179.18 -177.1469 1.9513 -179.9924 -0.1014 -0.5743 179.3167 -179.767 1.1081 0.7621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 AuxInfo=1/0/N:10,11,19,9,7,8,14,15,17,18,5,6,12,16,4,13,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36O1ONC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s5;s6;;s1s3s12;s12;s12;s2;s14s16;s15s16;s2;s3;s7;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.302578 0.000000 2.346441 6.343195 0.000000 2.997946 7.759398 1.416607 0.000000 3.680466 8.540817 2.419874 1.386292 0.000000 3.680921 8.510022 2.419872 1.386390 2.416038 0.000000 4.774753 9.921136 3.694676 2.401016 1.394802 2.789819 0.000000 4.775102 9.894722 3.694714 2.401071 2.789715 1.394907 2.416014 0.000000 5.236922 10.531270 4.188979 2.772372 2.415767 2.416052 1.394696 1.394981 0.000000 3.896382 8.154726 2.870753 2.518668 1.494619 3.795144 2.486846 4.284100 3.773981 0.000000 3.896973 8.087459 2.870817 2.518787 3.795130 1.494568 4.284154 2.486931 3.774277 5.036863 0.000000 2.326257 4.150587 2.420793 3.789402 4.625292 4.610883 5.965112 5.953999 6.527635 4.533951 4.503246 0.000000 1.241606 5.605005 1.401853 2.538493 3.388286 3.388463 4.659586 4.659744 5.179510 3.551242 3.551483 1.454418 0.000000 2.805068 3.658438 3.660892 4.946694 5.836982 5.592117 7.126742 6.927665 7.599386 5.777248 5.247975 1.394729 2.467669 0.000000 3.547722 3.658488 2.823359 4.213943 4.913238 5.151908 6.292313 6.480461 6.965655 4.612465 5.126844 1.394965 2.467647 2.416060 0.000000 4.967579 1.360782 5.016976 6.432803 7.228173 7.200954 8.603907 8.581129 9.204384 6.901986 6.842514 2.789805 4.244224 2.416204 2.416109 0.000000 4.183344 2.386619 4.801726 6.162791 7.035379 6.824071 8.367341 8.190531 8.877246 6.849574 6.388346 2.415831 3.746713 1.394886 2.789772 1.395023 0.000000 4.713750 2.386673 4.198451 5.591871 6.290271 6.468400 7.669213 7.816059 8.341298 5.900500 6.289373 2.416122 3.746838 2.789936 1.394989 1.394921 2.416096 0.000000 6.880713 1.426919 7.293983 8.697315 9.537710 9.361679 10.903417 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11.123522 11.754670 9.275451 9.264439 5.147812 6.608026 4.300328 4.895891 2.453569 2.892932 3.726256 0.000000 3.211300 6.124365 1.022593 2.098199 3.299869 2.669368 4.471758 4.038358 4.774134 3.840061 2.620472 2.549239 2.067881 3.878200 2.573912 4.858996 4.860115 3.886062 7.270871 0.000000 5.009415 10.826322 4.653267 3.428095 2.168068 3.929609 1.096326 3.434242 2.174912 2.721555 5.448964 6.697799 5.284944 7.690034 7.298951 9.466180 9.023530 8.684626 11.785664 5.410782 0.000000 6.004316 10.771772 4.617794 3.438921 3.947680 2.170191 3.435544 1.096326 2.179280 5.460192 2.740787 6.947523 5.749397 8.012095 7.329942 9.492921 9.221134 8.627149 11.804609 4.765893 4.341968 0.000000 6.231933 11.836818 5.353996 3.918180 3.456460 3.447000 2.177171 2.178900 1.095568 4.715290 4.724057 7.719568 6.310822 8.771525 8.239220 10.485135 10.099469 9.632851 12.846350 5.851008 2.506416 2.512121 0.000000 3.128607 7.574725 2.756037 2.801019 2.176392 4.173518 3.359712 4.870837 4.555249 1.106159 5.230422 3.869957 2.944788 4.938342 4.237589 6.296405 6.060726 5.493468 8.588038 3.450837 3.635012 5.945687 5.480975 0.000000 2.323375 8.078306 3.166494 2.997704 2.164981 4.325908 3.174890 4.888846 4.431775 1.105356 5.471379 4.113607 2.894309 4.827279 4.986981 6.731867 6.119517 6.240732 8.867220 4.136712 3.326868 5.968069 5.295247 1.771773 0.000000 4.007640 9.275248 4.030738 3.465273 2.167161 4.640861 2.639110 4.848505 4.038371 1.103339 5.998842 5.432064 4.262013 6.361367 5.977326 7.974476 7.581296 7.253194 10.205658 4.850829 2.372881 5.921962 4.716942 1.792425 1.797990 0.000000 4.137155 7.594859 2.771123 2.840463 4.206873 2.182617 4.863102 3.321477 4.523863 5.304047 1.106068 4.222425 3.522488 5.083663 4.644083 6.384009 6.104242 5.737778 8.521322 2.575721 5.939828 3.576887 5.438771 5.391617 5.426585 6.270021 0.000000 5.045511 7.801693 2.960695 2.961299 4.295021 2.196590 4.890867 3.250473 4.487581 5.414508 1.109755 4.698826 4.144962 5.853665 4.623989 6.675695 6.746615 5.701280 8.945816 2.353870 5.966638 3.443312 5.373300 5.291788 5.860155 6.278783 1.783351 0.000000 5.581493 9.163562 3.955865 3.471216 4.656226 2.169796 4.851507 2.635600 4.043540 6.021720 1.102710 5.834838 5.014411 6.816040 6.078107 7.993904 7.831658 7.191299 10.173451 3.713002 5.927227 2.367672 4.726013 6.208748 6.372249 6.809499 1.786959 1.776615 0.000000 2.523049 4.667143 3.992744 5.085977 5.637436 6.006527 6.911443 7.216805 7.611583 5.310794 6.029289 2.157951 2.651924 1.095052 3.424171 3.440877 2.181557 3.914695 4.976380 4.376458 7.526916 8.013403 8.639698 5.109646 4.606368 6.295531 5.223932 6.252137 6.968045 0.000000 4.054201 4.533820 2.672422 3.950366 4.770337 4.753208 6.081036 6.064053 6.636980 4.692592 4.643304 2.196041 2.837368 3.442728 1.096571 3.427761 3.925206 2.154528 5.847072 2.130845 6.843286 6.817627 7.706988 3.860477 4.929026 5.615606 4.504151 4.094328 5.692401 4.338156 0.000000 4.913885 2.789435 5.835957 7.150103 7.824812 8.002098 9.176330 9.328761 9.855560 7.405758 7.731528 3.446529 4.666501 2.167536 3.923520 2.194941 1.093838 3.457175 2.591861 5.867828 9.816843 10.063169 10.920420 6.939231 6.813861 8.365696 6.895465 7.687290 8.658623 2.506882 5.018858 0.000000 5.843603 2.557274 5.011101 6.378624 7.214742 7.093542 8.557725 8.453227 9.111002 6.969017 6.687957 3.459609 4.764253 3.913586 2.185901 2.166793 3.439572 1.094027 4.021032 4.432699 9.294289 9.123148 10.185817 6.071272 7.031528 7.861257 6.349458 6.041995 7.650231 5.008293 2.499367 4.349880 0.000000 6.986104 2.133609 7.641900 9.032323 9.659691 9.937922 11.062103 11.301947 11.814955 9.074174 9.628216 5.199500 6.594457 4.224910 5.122415 2.776243 2.879156 4.090287 1.106935 7.524639 11.655485 12.053544 12.898861 8.410468 8.583710 9.948856 8.885805 9.383116 10.582233 4.768675 6.106500 2.388542 4.507675 0.000000 7.087284 2.134068 7.535943 8.926762 9.776697 9.607788 11.140213 10.996770 11.698268 9.461838 9.046622 5.203493 6.599010 4.229519 5.133957 2.780684 2.881376 4.103365 1.107036 7.289840 11.864191 11.618594 12.779521 8.870525 9.000085 10.443238 8.213974 8.805423 9.891653 4.777054 6.135619 2.386476 4.531343 1.810237 0.000000 8.207927 2.048671 8.453269 9.884759 10.671248 10.640688 12.072063 12.044705 12.703990 10.227945 10.120299 6.124073 7.607483 5.364841 5.713187 3.326580 3.964030 4.428028 1.099527 8.127593 12.753210 12.703733 13.798463 9.487521 9.866419 11.140909 9.407776 9.725811 11.010765 6.071682 6.581983 3.685926 4.480868 1.804764 1.804688 0.000000 1.0630802 0.1519823 0.1430181 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 216 216 216 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9455 LenP2D= 30365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.99D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 215 215 215 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -823.642529373227 -823.622867413316 0.019661959911 -823.834182171828 -0.211314758512 -823.395064002881 0.439118168947 -823.976809259353 -0.581745256472 -824.008481063188 -0.031671803835 -824.011422898070 -0.002941834882 -824.011529239219 -0.000106341149 -824.011548725408 -0.000019486189 -824.011668279937 -0.000119554529 -824.011667802492 0.000000477446 -824.011668684460 -0.000000881969 -824.011668718433 -0.000000033972 -824.011668743151 -0.000000024718 -824.011668745223 -0.000000002073 -824.011668745362 -0.000000000138 -824.011668745370 -0.000000000009 -824.011668745 17 8.211887282522e+02 -4.594735002389e+03 1.612181941070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.34066839e-01 -2.46943581e-01 1.01737126e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 6 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 -0.023962909 -0.007107251 -0.035868295 0.014044377 0.017481709 0.025476454 0.016145477 -0.000873134 0.008274508 0.008333621 0.000437128 -0.011109928 -0.008532507 0.024250529 -0.006142283 -0.008515017 -0.024718568 0.004894953 -0.011716499 0.000991719 -0.000401703 -0.011414539 -0.001692724 0.001002906 -0.011369360 -0.000801715 -0.000991833 0.003022201 0.005533894 -0.000661517 0.003416138 -0.004885849 0.000989765 -0.003030490 0.001691470 0.011384636 -0.011865071 0.000163434 0.015131379 0.006107349 -0.004217864 -0.005207350 0.013271739 0.006261478 0.011159580 -0.000845057 -0.007426591 -0.009333723 -0.011579501 -0.011480810 -0.017397406 -0.001563727 0.011221930 0.013882382 0.021028330 -0.002988863 -0.000286956 0.008554332 0.000619451 0.002585963 -0.000802436 0.006315807 -0.001306857 -0.000434875 -0.006389478 0.001323410 -0.006855486 -0.000339335 -0.000395647 0.007672348 0.002394411 0.002289004 0.006985438 0.001277394 -0.003582406 -0.004586320 0.002537924 -0.000889820 0.007246254 -0.001962280 -0.002831288 0.007822477 -0.001715636 0.004042079 -0.004087953 -0.002752822 0.000545781 -0.005971991 -0.000702109 -0.003421677 -0.005258146 0.002898753 0.000908073 0.006511957 -0.000988406 0.000136768 0.004553440 0.002612390 0.003556003 -0.002058762 -0.001518363 -0.008569604 -0.002895301 -0.007506204 -0.004027453 0.002630467 0.003378583 0.004842104 0.035868295 0.009028850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -824.035942638625 -824.035964470529 -0.000021831904 -824.035963112948 0.000001357581 -824.035964721942 -0.000001608994 -824.035964749053 -0.000000027111 -824.035964762883 -0.000000013830 -824.035964763562 -0.000000000679 -824.035964763619 -0.000000000057 -824.035964763611 0.000000000008 -824.035964764 9 8.198729077906e+02 -4.551135153657e+03 1.591177898008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13251 0.85919 0.97096 0.86780 1.30241 1.03386 1.04249 0.42624 0.38323 0.23833 1.13233 0.85936 0.94602 0.90007 0.97019 1.29688 1.16197 0.16553 0.46946 0.35927 1.15914 0.83109 0.81749 0.77587 0.96314 1.15392 0.99847 0.14872 0.46281 0.19126 1.17435 0.81389 0.75399 0.40113 0.79369 0.92140 0.86044 -0.04570 -0.01329 0.16312 1.17442 0.81390 0.75991 0.38188 0.91637 0.87361 0.78171 -0.10976 -0.10502 0.15155 1.17439 0.81394 0.75510 0.38576 0.91915 0.86311 0.79948 -0.11323 -0.09383 0.16532 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0.82158 0.95750 0.85600 0.14466 0.18270 0.14839 0.49683 0.19445 0.51646 0.25206 0.51675 0.25227 0.51623 0.25929 0.50824 0.27238 0.50118 0.20991 0.51257 0.27043 0.50694 0.24545 0.50905 0.27067 0.51122 0.25166 0.50969 0.21720 0.51653 0.25255 0.51503 0.23975 0.51118 0.23532 0.51138 0.26285 0.51146 0.26400 0.51271 0.23943 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 O O N C 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 -0.257027 -0.261079 -0.501898 0.176975 0.361427 0.330804 -0.412857 -0.420526 -0.235163 -0.824402 -0.839986 0.270069 0.116856 -0.355174 -0.349765 0.330781 -0.355297 -0.363488 -0.537126 0.308721 0.231487 0.230978 0.224476 0.219381 0.288916 0.216991 0.247617 0.220273 0.237122 0.273112 0.230914 0.245214 0.253497 0.225774 0.224546 0.247859 0.00000 1.08802599e+00 -4.86743595e-01 8.10527398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7655 -1.2372 2.0602 3.6637 -85.1497 -109.3343 -114.8203 -2.1874 -10.5176 -1.4485 17.9518 -6.2329 -11.7189 -2.1874 -10.5176 -1.4485 130.2003 -2.5293 7.9284 -23.1595 -20.8395 -59.7402 18.4175 -2.5717 -2.4148 20.2424 -6815.8097 -840.8220 -695.1487 -91.9346 -259.4219 21.4109 125.8844 -6.4117 159.0444 -1514.2225 -1585.8378 -260.9633 0.3025 -7.7730 12.5836 0 -824.0359648 6.472E-9 3.344E-5 13.3466877,-4.6339969,-8.7126909,-1.6263069,-7.8195934,-1.0769614 C01 [X(C16H17N1O2)] 1.088026 -0.4867436 0.8105274 @ 0.000005479 0.000000281 -0.000019743 0.000000130 0.000004779 0.000112181 -0.000000892 -0.000113861 -0.000088853 0.000000808 0.000025941 0.000041409 0.000021835 -0.000030015 0.000014762 0.000040050 0.000028700 -0.000006265 0.000006463 0.000018926 -0.000020133 0.000001863 -0.000018148 -0.000009856 -0.000002725 0.000004593 0.000007578 -0.000025561 0.000008576 -0.000010391 -0.000001061 -0.000001391 -0.000007745 0.000024467 -0.000027722 -0.000067072 -0.000019789 0.000041257 0.000125509 -0.000050169 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AuxInfo=1/0/N:10,11,19,9,7,8,14,15,17,18,5,6,12,16,4,13,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36O1ONC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s5;s6;;s1s3s12;s12;s12;s2;s14s16;s15s16;s2;s3;s7;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000178983 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:10,11,19,9,7,8,14,15,17,18,5,6,12,16,4,13,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36O1ONC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s5;s6;;s1s3s12;s12;s12;s2;s14s16;s15s16;s2;s3;s7;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12537.inp" -scrdir="/scratch/" chk=000178983-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 000178983 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 16 16 14 12 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 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000151 0.000044 0.047493 0.017932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.063042e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1316.0483873388 224 524 224 68 68 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 36 36 36 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 0 238.17669999999987 AuxInfo=1/0/N:10,11,19,9,7,8,14,15,17,18,5,6,12,16,4,13,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36O1ONC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s5;s6;;s1s3s12;s12;s12;s2;s14s16;s15s16;s2;s3;s7;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.485917 0.000000 2.345711 6.482913 0.000000 2.938506 7.919309 1.436689 0.000000 3.201322 8.724773 2.491928 1.426086 0.000000 4.059654 8.689423 2.450170 1.428603 2.489193 0.000000 4.422339 10.122365 3.765479 2.436235 1.417943 2.833311 0.000000 5.075384 10.091126 3.742103 2.445812 2.851355 1.413454 2.440513 0.000000 5.226783 10.741332 4.258465 2.822624 2.467633 2.455892 1.410016 1.412090 0.000000 2.997210 8.342090 2.971942 2.573026 1.513553 3.886214 2.538949 4.363972 3.845605 0.000000 4.625269 8.227751 2.870922 2.563201 3.880529 1.519399 4.352648 2.546464 3.848155 5.135088 0.000000 2.429494 4.236758 2.453039 3.834074 4.587296 4.795244 5.970078 6.130679 6.629731 4.383118 4.777237 0.000000 1.269636 5.740179 1.401676 2.531145 3.198445 3.625316 4.547977 4.857212 5.234375 3.167306 3.961690 1.503840 0.000000 2.870830 3.754419 3.708065 4.994557 5.666946 5.916146 7.019243 7.222312 7.702192 5.347065 5.824563 1.416390 2.498998 0.000000 3.707813 3.679707 2.932416 4.347311 5.174151 5.201967 6.546726 6.566764 7.147795 4.993210 5.024202 1.423577 2.582884 2.440850 0.000000 5.100683 1.398730 5.135752 6.568234 7.361593 7.383884 8.758110 8.776141 9.389915 7.010378 7.018351 2.841297 4.343648 2.440688 2.443947 0.000000 4.271317 2.496039 4.891423 6.255635 6.974419 7.121554 8.350155 8.473659 9.018942 6.597616 6.863650 2.463194 3.812292 1.408508 2.829785 1.419361 0.000000 4.871729 2.379881 4.322857 5.742981 6.571554 6.531742 7.948791 7.914127 8.542204 6.305597 6.190723 2.459605 3.861818 2.819992 1.404746 1.418942 2.458746 0.000000 7.153842 1.466637 7.524829 8.945001 9.713092 9.728854 11.109854 11.123522 11.754669 9.275451 9.264440 5.147813 6.608027 4.300328 4.895891 2.453570 2.892932 3.726256 0.000000 3.211299 6.124365 1.022593 2.098199 3.299870 2.669369 4.471759 4.038359 4.774134 3.840060 2.620473 2.549239 2.067881 3.878201 2.573912 4.858995 4.860114 3.886062 7.270872 0.000000 5.009415 10.826322 4.653267 3.428095 2.168068 3.929610 1.096326 3.434242 2.174912 2.721556 5.448965 6.697799 5.284944 7.690035 7.298951 9.466179 9.023529 8.684626 11.785664 5.410782 0.000000 6.004316 10.771773 4.617794 3.438922 3.947681 2.170192 3.435545 1.096327 2.179281 5.460192 2.740787 6.947523 5.749397 8.012096 7.329943 9.492921 9.221135 8.627150 11.804610 4.765893 4.341969 0.000000 6.231933 11.836818 5.353995 3.918180 3.456460 3.447000 2.177171 2.178899 1.095568 4.715290 4.724056 7.719567 6.310821 8.771525 8.239220 10.485135 10.099469 9.632850 12.846350 5.851008 2.506416 2.512121 0.000000 3.128608 7.574725 2.756038 2.801019 2.176393 4.173519 3.359712 4.870838 4.555249 1.106158 5.230423 3.869957 2.944789 4.938342 4.237590 6.296404 6.060726 5.493468 8.588038 3.450838 3.635012 5.945688 5.480975 0.000000 2.323375 8.078305 3.166493 2.997704 2.164980 4.325908 3.174890 4.888846 4.431775 1.105357 5.471379 4.113606 2.894309 4.827279 4.986981 6.731866 6.119516 6.240731 8.867219 4.136712 3.326868 5.968070 5.295247 1.771773 0.000000 4.007640 9.275248 4.030739 3.465272 2.167160 4.640861 2.639110 4.848505 4.038371 1.103339 5.998842 5.432064 4.262013 6.361368 5.977327 7.974475 7.581296 7.253194 10.205658 4.850829 2.372881 5.921963 4.716942 1.792425 1.797990 0.000000 4.137155 7.594859 2.771122 2.840463 4.206873 2.182617 4.863102 3.321477 4.523862 5.304046 1.106068 4.222425 3.522487 5.083664 4.644083 6.384009 6.104242 5.737778 8.521322 2.575722 5.939828 3.576888 5.438771 5.391618 5.426584 6.270020 0.000000 5.045510 7.801693 2.960695 2.961299 4.295022 2.196590 4.890867 3.250473 4.487581 5.414508 1.109755 4.698826 4.144961 5.853665 4.623989 6.675695 6.746614 5.701280 8.945817 2.353870 5.966638 3.443312 5.373300 5.291788 5.860154 6.278783 1.783351 0.000000 5.581493 9.163563 3.955865 3.471216 4.656227 2.169795 4.851507 2.635600 4.043540 6.021720 1.102710 5.834839 5.014411 6.816041 6.078108 7.993904 7.831658 7.191300 10.173452 3.713003 5.927227 2.367672 4.726013 6.208749 6.372248 6.809499 1.786959 1.776615 0.000000 2.523049 4.667143 3.992745 5.085977 5.637437 6.006527 6.911443 7.216806 7.611583 5.310794 6.029290 2.157950 2.651924 1.095051 3.424171 3.440876 2.181557 3.914695 4.976380 4.376458 7.526917 8.013404 8.639698 5.109646 4.606368 6.295531 5.223932 6.252137 6.968046 0.000000 4.054200 4.533820 2.672422 3.950367 4.770338 4.753208 6.081037 6.064053 6.636980 4.692592 4.643305 2.196042 2.837368 3.442728 1.096571 3.427760 3.925205 2.154528 5.847072 2.130845 6.843287 6.817628 7.706988 3.860477 4.929026 5.615606 4.504151 4.094328 5.692401 4.338156 0.000000 4.913884 2.789436 5.835957 7.150103 7.824812 8.002098 9.176330 9.328761 9.855560 7.405757 7.731529 3.446529 4.666501 2.167536 3.923520 2.194941 1.093838 3.457175 2.591860 5.867828 9.816843 10.063169 10.920419 6.939230 6.813860 8.365696 6.895465 7.687290 8.658623 2.506881 5.018858 0.000000 5.843602 2.557274 5.011101 6.378624 7.214742 7.093542 8.557726 8.453228 9.111002 6.969017 6.687958 3.459609 4.764253 3.913585 2.185900 2.166792 3.439572 1.094027 4.021032 4.432699 9.294289 9.123149 10.185817 6.071272 7.031528 7.861257 6.349458 6.041995 7.650231 5.008292 2.499367 4.349880 0.000000 6.986103 2.133609 7.641900 9.032323 9.659691 9.937922 11.062103 11.301947 11.814955 9.074174 9.628217 5.199500 6.594457 4.224910 5.122415 2.776244 2.879156 4.090286 1.106935 7.524639 11.655485 12.053544 12.898861 8.410467 8.583709 9.948856 8.885805 9.383116 10.582234 4.768675 6.106500 2.388542 4.507675 0.000000 7.087284 2.134069 7.535943 8.926762 9.776698 9.607788 11.140213 10.996770 11.698267 9.461838 9.046622 5.203493 6.599010 4.229519 5.133957 2.780684 2.881376 4.103365 1.107036 7.289840 11.864191 11.618594 12.779521 8.870525 9.000084 10.443238 8.213974 8.805423 9.891654 4.777053 6.135619 2.386476 4.531342 1.810237 0.000000 8.207927 2.048671 8.453269 9.884760 10.671249 10.640688 12.072063 12.044706 12.703990 10.227945 10.120300 6.124073 7.607484 5.364841 5.713187 3.326581 3.964031 4.428028 1.099527 8.127593 12.753210 12.703733 13.798463 9.487522 9.866419 11.140909 9.407777 9.725811 11.010765 6.071681 6.581983 3.685926 4.480868 1.804764 1.804688 0.000000 C16H17NO2 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 0 238.17669999999987 AuxInfo=1/0/N:10,11,19,9,7,8,14,15,17,18,5,6,12,16,4,13,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36O1ONC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s5;s6;;s1s3s12;s12;s12;s2;s14s16;s15s16;s2;s3;s7;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0630802 0.1519823 0.1430181 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= 11026 NPrTT= 56395 LenC2= 9455 LenP2D= 30365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.99D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 215 215 215 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -823.684194251350 -823.616727503396 0.067466747954 -823.864307094451 -0.247579591055 -823.966144496269 -0.101837401818 -824.031661782535 -0.065517286266 -824.035355581494 -0.003693798959 -824.035777014590 -0.000421433097 -824.035908986955 -0.000131972364 -824.035916275160 -0.000007288205 -824.035931080243 -0.000014805083 -824.035930617127 0.000000463116 -824.035931430218 -0.000000813091 -824.035931472844 -0.000000042627 -824.035931494599 -0.000000021755 -824.035931497844 -0.000000003245 -824.035931497948 -0.000000000103 -824.035931497984 -0.000000000036 -824.035931498 17 8.198731072132e+02 -4.551135408075e+03 1.591177982025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 402653184 MDV= 84948375 LenX= 84948375 LenY= 84897758 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238516. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 6.28D+02 1.20D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.43D+02 2.11D+00. 108 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 6.22D-01 7.98D-02. 108 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.71D-04 1.47D-03. 73 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 3.06D-08 1.56D-05. 8 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 2.93D-12 1.39D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.33D-15 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 516 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.022 -3.600 158.953 0.801 7.317 126.547 510.325 -16.239 308.711 -8.582 45.426 254.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2581.300S 2017-09-12T17:22:37.000+02:00 -18.80464 -18.72926 -14.03156 -10.00058 -9.97809 -9.95988 -9.94030 -9.92337 -9.92036 -9.91725 -9.91588 -9.91518 -9.91454 -9.91104 -9.89851 -9.89803 -9.89778 -9.89527 -9.87482 -0.98054 -0.94227 -0.85276 -0.78841 -0.76867 -0.70749 -0.70549 -0.69199 -0.67731 -0.64900 -0.62744 -0.60792 -0.57670 -0.56326 -0.53837 -0.53016 -0.50459 -0.49706 -0.47762 -0.45893 -0.43461 -0.42266 -0.42147 -0.41347 -0.40798 -0.38681 -0.38227 -0.38001 -0.37218 -0.36966 -0.36342 -0.35526 -0.35388 -0.35340 -0.34182 -0.33555 -0.32347 -0.32245 -0.30116 -0.29875 -0.29625 -0.28885 -0.28255 -0.24687 -0.23947 -0.20954 -0.20779 -0.19878 -0.19462 -0.06940 -0.04988 -0.02833 -0.02586 0.01447 0.03353 0.05303 0.08348 0.08847 0.09676 0.10107 0.10340 0.11009 0.11648 0.13522 0.14032 0.14416 0.14993 0.15395 0.15636 0.15731 0.16041 0.16227 0.16681 0.17396 0.17891 0.18683 0.18995 0.19715 0.20130 0.20626 0.22251 0.22645 0.23402 0.24198 0.24778 0.25104 0.25918 0.27690 0.27995 0.28286 0.28903 0.29234 0.29721 0.30102 0.31271 0.32055 0.32265 0.32584 0.33641 0.34624 0.35489 0.36154 0.36480 0.37383 0.37707 0.37883 0.38325 0.39216 0.39485 0.39996 0.40362 0.40796 0.40842 0.41710 0.42327 0.42657 0.43069 0.43845 0.44377 0.45177 0.46112 0.46306 0.47763 0.48930 0.50577 0.50974 0.53138 0.54239 0.55675 0.57578 0.58847 0.61178 0.61893 0.62770 0.63273 0.64594 0.65806 0.66214 0.68960 0.70426 0.73095 0.73989 0.75647 0.76767 0.77491 0.79452 0.83127 0.83655 0.85145 0.87317 0.89298 0.91575 0.92208 0.93168 0.95338 0.96523 0.96932 0.97453 0.97949 1.01130 1.02823 1.03789 1.03843 1.06889 1.07447 1.08301 1.09487 1.10483 1.10927 1.13997 1.15457 1.15940 1.16694 1.18756 1.20729 1.21864 1.26402 1.28152 1.31187 1.34109 1.36188 1.44707 1.47002 1.50152 1.73484 1.76852 22.27123 22.33894 22.49525 22.50352 22.55931 22.56342 22.57302 22.59953 22.62639 22.65167 22.65768 22.68984 22.70024 22.71238 22.77350 22.80103 31.53246 41.54472 41.58301 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 O O N C 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 -0.257047 -0.261084 -0.501964 0.176966 0.361318 0.330920 -0.412822 -0.420507 -0.235157 -0.824462 -0.840035 0.269997 0.116987 -0.355198 -0.349756 0.330953 -0.355346 -0.363507 -0.537114 0.308726 0.231477 0.230967 0.224481 0.219406 0.288919 0.216993 0.247611 0.220281 0.237130 0.273118 0.230930 0.245163 0.253496 0.225760 0.224536 0.247863 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 C C C C C C C C C C C C C C C C -0.257047 -0.261084 -0.193238 0.176966 0.361318 0.330920 -0.181345 -0.189540 -0.010675 -0.099144 -0.135012 0.269997 0.116987 -0.082081 -0.118826 0.330953 -0.110183 -0.110011 0.161045 0.00000 -1.09331452e+00 8.78690127e-01 3.32169228e-01 3.13022177e+02 -3.60047096e+00 1.58953329e+02 8.00605826e-01 7.31705308e+00 1.26547265e+02 -12.2682 -7.1311 -4.9243 -0.0005 -0.0001 0.0006 26.4343 31.8175 48.1774 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2962 31.6846 48.1606 83.2128 98.6620 114.2028 134.8412 160.2147 171.2062 188.3249 200.1633 221.1873 229.8209 271.3797 288.6740 307.2083 322.1610 337.4870 390.9737 415.6330 467.1545 482.9392 504.6100 515.3493 518.9286 529.8153 544.0941 584.4583 596.2060 628.5063 681.2832 687.3250 727.3385 753.4778 770.6595 777.4517 821.6795 827.7904 841.6898 862.4464 898.0482 929.8630 957.1718 973.5905 975.7178 984.9204 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