Gaussian 09 GINC-KIMIK2031 CBGUSER 000289880 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:17,10,18,13,8,12,15,14,6,7,11,9,16,5,2,1,4,3/CRV:4.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:34O1O1OO1CCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s5;s2s6;s7;s8s12;s9;s11s14;s3s4s7;s14;s3;s6;s7;s8;s8;s10;s10;s10;s12;s13;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-556.inp" -scrdir="/scratch/" chk=000289880.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 000289880 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 12 12 13 14 14 15 17 17 17 18 18 18 9 11 16 18 16 6 7 9 10 8 11 19 12 16 20 13 21 22 14 23 24 25 15 13 26 27 15 17 28 29 30 31 32 33 34 1.2057 1.211 1.3829 1.4524 1.2036 1.5531 1.5576 1.5498 1.5283 1.5399 1.5339 1.1236 1.5042 1.5201 1.1292 1.4966 1.1174 1.1114 1.5129 1.0957 1.0982 1.101 1.4854 1.3353 1.0901 1.0918 1.3391 1.4826 1.0939 1.1041 1.105 1.0979 1.0947 1.0943 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 6 6 6 7 7 9 5 5 5 8 8 11 5 5 5 12 12 16 6 6 6 13 13 21 1 1 5 5 5 5 23 23 24 2 2 6 7 7 13 8 8 12 9 9 15 11 11 14 3 3 4 14 14 14 29 29 30 3 3 3 32 32 33 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 7 9 10 9 10 10 8 11 19 11 19 19 12 16 20 16 20 20 13 21 22 21 22 22 5 14 14 23 24 25 24 25 25 6 15 15 13 26 26 12 27 27 15 17 17 14 28 28 4 7 7 29 30 31 30 31 31 32 33 34 33 34 34 117.311 109.2883 107.6499 110.4376 108.8907 111.4626 109.02 111.6065 113.3156 107.9994 110.1765 107.9004 105.4941 111.9798 110.7674 108.8253 110.1174 107.0395 107.9494 114.2487 108.8956 109.4458 109.5027 108.7907 105.6015 123.1873 121.9999 114.792 112.1768 111.5712 111.6243 108.0598 106.2535 106.8444 121.3321 121.0729 117.5569 122.531 115.3316 122.1304 124.0257 114.6564 121.3133 119.5391 115.479 124.9818 123.4658 114.1705 122.3619 121.9042 107.0455 131.0407 110.5998 111.1901 113.3132 106.273 107.4723 107.6631 107.7519 103.2792 110.7802 112.0243 110.8924 111.796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 18 18 16 16 16 7 7 7 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 7 7 10 10 6 6 6 7 7 7 9 9 9 5 5 5 11 11 11 19 19 19 5 5 8 8 19 19 5 5 16 16 20 20 5 5 12 12 20 20 6 6 21 21 22 22 1 1 5 5 2 2 6 6 7 7 26 26 9 9 17 17 9 9 9 15 15 15 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 16 16 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 17 17 17 4 7 32 33 34 8 11 19 8 11 19 8 11 19 12 16 20 12 16 20 12 16 20 1 14 1 14 1 14 23 24 25 23 24 25 23 24 25 13 21 22 13 21 22 13 21 22 2 15 2 15 2 15 13 26 13 26 13 26 3 4 3 4 3 4 12 27 12 27 12 27 15 17 15 17 14 28 14 28 8 27 8 27 11 28 11 28 29 30 31 29 30 31 -4.0352 176.9791 -86.1108 155.196 35.3543 57.5662 -67.5101 176.0093 175.6858 50.6095 -65.8711 -65.3975 169.5263 53.0457 -50.0367 -173.3855 68.0923 -167.377 69.2742 -49.248 72.3146 -51.0341 -169.5564 125.6335 -52.7378 -115.9908 65.6379 5.8134 -172.5579 -49.4307 71.978 -168.5558 -171.1181 -49.7094 69.7568 68.6497 -169.9416 -50.4754 -37.2802 -160.0452 84.9745 89.5236 -33.2414 -148.2218 -155.7825 81.4525 -33.5278 155.2406 -26.9827 29.398 -152.8254 -86.8126 90.964 23.6802 -157.2603 147.3945 -33.5459 -95.5063 83.5532 -93.1305 88.0112 142.4534 -36.4049 25.9216 -152.9367 9.4797 -171.2946 131.9142 -48.8602 -113.1323 66.0934 -148.5381 31.5361 29.8547 -150.0711 178.8896 -1.5887 1.1069 -179.3714 -2.5904 178.2334 178.4134 -0.7629 -2.3301 178.1865 177.5882 -1.8952 73.5109 -44.3146 -165.7422 -106.4104 135.7642 14.3366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 9248 LenP2D= 31005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.45D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00133 0.00210 0.00455 0.00510 0.00550 0.00791 0.01073 0.01344 0.01416 0.01519 0.01839 0.01940 0.02005 0.02800 0.03274 0.03439 0.03822 0.04254 0.04521 0.04881 0.05022 0.05395 0.05536 0.05623 0.05649 0.05674 0.06218 0.06933 0.07160 0.07626 0.08018 0.08635 0.09467 0.10161 0.10326 0.10693 0.13508 0.15240 0.15800 0.15918 0.15953 0.15998 0.16001 0.16006 0.16017 0.16030 0.16068 0.16441 0.16749 0.16856 0.18023 0.20161 0.21546 0.23347 0.23852 0.24587 0.24968 0.25079 0.25155 0.25276 0.26128 0.27565 0.28081 0.28805 0.29093 0.29751 0.30189 0.30711 0.30951 0.31312 0.31692 0.31846 0.32248 0.32463 0.33113 0.33216 0.33403 0.33593 0.33922 0.33950 0.34163 0.34229 0.34349 0.34368 0.34465 0.34571 0.34690 0.35025 0.39425 0.49423 0.54365 0.55476 0.83128 0.99114 1.01910 RFO step: Lambda=-6.44980595D-08. 1 2 3 0.00146220 0.00000161 0.00000000 0.00000149 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D86 D87 D88 D89 D90 D91 D92 D93 2.38713 2.39502 2.64551 2.80435 2.36159 2.97467 3.00933 2.92035 2.91660 2.91947 2.91563 2.10243 2.87265 2.88741 2.09512 2.86025 2.09225 2.09473 2.84611 2.08766 2.08179 2.08266 2.79978 2.56087 2.07219 2.07445 2.59528 2.84452 2.07387 2.09128 2.08782 2.08237 2.08356 2.07625 2.08360 2.02155 1.86561 1.89721 1.93354 1.90484 1.94237 1.91894 1.96747 1.95690 1.85725 1.95228 1.89101 1.82971 1.93997 1.93659 1.87503 1.94318 1.91323 1.85242 1.97167 1.88384 1.92488 1.91321 1.90702 1.85978 2.13631 2.09426 2.05262 1.92622 1.93468 1.93410 1.90438 1.86970 1.89317 2.13206 2.10012 2.04989 2.14966 2.03139 2.10214 2.16061 2.03819 2.08418 2.08612 2.03800 2.15895 2.15302 2.01676 2.11335 2.14791 1.91549 2.21979 1.91753 1.92272 1.95462 1.84866 1.90396 1.91328 1.91664 1.83107 1.92300 1.93732 1.91099 1.94361 -0.07750 3.06303 -1.12760 3.07251 0.97872 1.06239 -1.15941 3.13288 3.11631 0.89450 -1.09640 -1.05656 3.00482 1.01392 -0.89778 -3.07017 1.19529 -2.94668 1.16412 -0.85361 1.21558 -0.95681 -2.97453 2.35028 -0.79298 -1.90407 1.23585 0.23100 -2.91226 -0.92566 1.18626 -2.99387 -2.99876 -0.88684 1.21621 1.17174 -2.99953 -0.89647 -0.69490 -2.81311 1.44480 1.52935 -0.58886 -2.61414 -2.74556 1.41942 -0.60586 2.59508 -0.59722 0.36517 -2.82713 -1.68034 1.41054 0.42730 -2.71483 2.59597 -0.54616 -1.64293 1.49813 -1.40771 1.73277 2.70491 -0.43780 0.62400 -2.51872 0.16275 -3.00090 2.26427 -0.89938 -1.98687 1.13266 -2.79696 0.32862 0.34625 -2.81135 -3.06962 0.08256 0.12171 -3.00930 -0.03589 3.12832 3.10626 -0.01272 0.02014 -3.13261 -3.10427 0.02617 1.11220 -0.91797 -3.05223 -2.04614 2.20688 0.07261 0.00000 0.00008 -0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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-0.00170 2.38717 2.39508 2.64550 2.80438 2.36172 2.97450 3.00936 2.92031 2.91661 2.91962 2.91570 2.10246 2.87267 2.88734 2.09511 2.86018 2.09228 2.09472 2.84611 2.08763 2.08177 2.08265 2.79967 2.56086 2.07217 2.07446 2.59528 2.84454 2.07388 2.09124 2.08783 2.08237 2.08356 2.07627 2.08356 2.02163 1.86556 1.89738 1.93353 1.90463 1.94252 1.91889 1.96763 1.95702 1.85729 1.95223 1.89091 1.82951 1.93986 1.93662 1.87497 1.94320 1.91329 1.85248 1.97176 1.88363 1.92506 1.91320 1.90700 1.85972 2.13627 2.09421 2.05271 1.92608 1.93462 1.93429 1.90447 1.86975 1.89304 2.13198 2.10007 2.05001 2.14954 2.03150 2.10215 2.16069 2.03814 2.08415 2.08606 2.03799 2.15901 2.15305 2.01674 2.11334 2.14790 1.91558 2.21971 1.91749 1.92268 1.95456 1.84873 1.90408 1.91323 1.91653 1.83112 1.92304 1.93725 1.91099 1.94371 -0.07718 3.06336 -1.12964 3.07058 0.97664 1.06212 -1.15984 3.13260 3.11585 0.89389 -1.09686 -1.05698 3.00424 1.01350 -0.89837 -3.07074 1.19468 -2.94734 1.16348 -0.85429 1.21503 -0.95733 -2.97511 2.35074 -0.79270 -1.90369 1.23605 0.23140 -2.91204 -0.92774 1.18416 -2.99605 -3.00086 -0.88896 1.21402 1.16984 -3.00145 -0.89847 -0.69388 -2.81200 1.44599 1.53062 -0.58750 -2.61269 -2.74461 1.42045 -0.60474 2.59577 -0.59658 0.36558 -2.82677 -1.67967 1.41116 0.42797 -2.71398 2.59660 -0.54534 -1.64217 1.49907 -1.40901 1.73148 2.70371 -0.43899 0.62267 -2.52003 0.16169 -3.00210 2.26301 -0.90078 -1.98822 1.13118 -2.79716 0.32827 0.34623 -2.81151 -3.07001 0.08229 0.12136 -3.00952 -0.03572 3.12862 3.10624 -0.01260 0.02016 -3.13272 -3.10410 0.02621 1.11057 -0.91964 -3.05378 -2.04792 2.20505 0.07092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000013 0.009628 0.001462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.455882e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 12 12 13 14 14 15 17 17 17 18 18 18 9 11 16 18 16 6 7 9 10 8 11 19 12 16 20 13 21 22 14 23 24 25 15 13 26 27 15 17 28 29 30 31 32 33 34 1.2632 1.2674 1.3999 1.484 1.2497 1.5741 1.5925 1.5454 1.5434 1.5449 1.5429 1.1126 1.5201 1.5279 1.1087 1.5136 1.1072 1.1085 1.5061 1.1047 1.1016 1.1021 1.4816 1.3552 1.0966 1.0977 1.3734 1.5053 1.0974 1.1067 1.1048 1.1019 1.1026 1.0987 1.1026 -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 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 16 6 6 6 7 7 9 5 5 5 8 8 11 5 5 5 12 12 16 6 6 6 13 13 21 1 1 5 5 5 5 23 23 24 2 2 6 7 7 13 8 8 12 9 9 15 11 11 14 3 3 4 14 14 14 29 29 30 3 3 3 32 32 33 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 7 9 10 9 10 10 8 11 19 11 19 19 12 16 20 16 20 20 13 21 22 21 22 22 5 14 14 23 24 25 24 25 25 6 15 15 13 26 26 12 27 27 15 17 17 14 28 28 4 7 7 29 30 31 30 31 31 32 33 34 33 34 34 115.8263 106.8917 108.7019 110.7839 109.139 111.2895 109.9473 112.7276 112.122 106.4126 111.8574 108.3471 104.8345 111.152 110.9587 107.4314 111.3359 109.62 106.1358 112.9681 107.9361 110.2874 109.6187 109.2644 106.5573 122.4016 119.992 117.6063 110.3644 110.8492 110.8159 109.1128 107.126 108.4705 122.1579 120.328 117.4499 123.1664 116.3901 120.4435 123.7937 116.7797 119.4147 119.5256 116.7691 123.6985 123.3589 115.5521 121.0861 123.0659 109.7492 127.1848 109.8664 110.1636 111.9917 105.9204 109.0889 109.6227 109.8156 104.9128 110.1798 111.0005 109.4915 111.3609 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 18 18 16 16 16 7 7 7 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 7 7 10 10 6 6 6 7 7 7 9 9 9 5 5 5 11 11 11 19 19 19 5 5 8 8 19 19 5 5 16 16 20 20 5 5 12 12 20 20 6 6 21 21 22 22 1 1 5 5 2 2 6 6 7 7 26 26 9 9 17 17 9 9 9 15 15 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 17 17 4 7 32 33 34 8 11 19 8 11 19 8 11 19 12 16 20 12 16 20 12 16 20 1 14 1 14 1 14 23 24 25 23 24 25 23 24 25 13 21 22 13 21 22 13 21 22 2 15 2 15 2 15 13 26 13 26 13 26 3 4 3 4 3 4 12 27 12 27 12 27 15 17 15 17 14 28 14 28 8 27 8 27 11 28 11 28 29 30 31 29 30 -4.4404 175.4985 -64.6065 176.0416 56.0768 60.8707 -66.4295 179.5006 178.5512 51.2511 -62.8189 -60.5366 172.1633 58.0934 -51.439 -175.9079 68.485 -168.8321 66.699 -48.9081 69.6478 -54.8211 -170.4282 134.661 -45.4345 -109.0953 70.8092 13.2353 -166.8602 -53.0362 67.9677 -171.5362 -171.8162 -50.8123 69.6838 67.1359 -171.8602 -51.3641 -39.8147 -161.1793 82.7808 87.6253 -33.7393 -149.7792 -157.3088 81.3266 -34.7133 148.6873 -34.218 20.9228 -161.9826 -96.2767 80.818 24.4824 -155.5481 148.738 -31.2926 -94.133 85.8365 -80.6556 99.2802 154.9798 -25.0844 35.7524 -144.3118 9.3251 -171.9391 129.7334 -51.5309 -113.8393 64.8964 -160.2543 18.8284 19.8389 -161.0785 -175.8762 4.7304 6.9733 -172.4201 -2.0561 179.2396 177.9756 -0.7287 1.154 -179.4851 -177.8615 1.4994 63.7244 -52.5956 -174.8801 -117.2351 126.445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 AuxInfo=1/0/N:17,10,18,13,8,12,15,14,6,7,11,9,16,5,2,1,4,3/CRV:4.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:34O1O1OO1CCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s5;s2s6;s7;s8s12;s9;s11s14;s3s4s7;s14;s3;s6;s7;s8;s8;s10;s10;s10;s12;s13;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.224098 0.000000 3.454470 5.869685 0.000000 4.279921 6.498167 2.262829 0.000000 2.429197 3.674576 3.196611 3.323881 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AuxInfo=1/0/N:17,10,18,13,8,12,15,14,6,7,11,9,16,5,2,1,4,3/CRV:4.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:34O1O1OO1CCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s5;s2s6;s7;s8s12;s9;s11s14;s3s4s7;s14;s3;s6;s7;s8;s8;s10;s10;s10;s12;s13;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.420368 0.000000 3.177745 5.823829 0.000000 4.360217 6.445913 2.330380 0.000000 2.464962 3.721378 3.149496 3.437901 0.000000 3.610102 2.463405 4.522171 4.760349 1.574127 0.000000 3.461556 3.969851 2.395841 2.490886 1.592468 2.543731 0.000000 4.935975 2.851653 5.354706 4.969774 2.596879 1.544918 3.029016 0.000000 1.263217 4.196139 2.951412 4.127873 1.545381 2.534974 2.556926 3.931139 0.000000 2.790310 4.990511 3.807579 3.364746 1.543399 2.565960 2.588978 3.079142 2.529365 0.000000 4.153417 1.267392 4.792396 5.547846 2.586033 1.542886 3.078334 2.557755 2.931305 3.939111 0.000000 4.824582 4.056716 3.693978 2.913312 2.567844 2.892754 1.520140 2.531613 3.900364 3.155519 3.547857 0.000000 5.367347 3.593115 4.888011 4.102191 2.910275 2.550026 2.530066 1.513579 4.377908 3.355193 3.342324 1.355154 0.000000 2.401274 3.645734 3.522285 5.140960 2.610291 2.960278 3.220562 4.435041 1.506097 3.915260 2.513753 4.515013 4.944194 0.000000 3.606493 2.386982 4.349676 5.703704 2.937523 2.585160 3.393942 3.900747 2.488604 4.396024 1.481578 4.340562 4.512651 1.373365 0.000000 3.511707 5.454970 1.399944 1.249700 2.571241 3.915762 1.527950 4.409937 3.085286 3.004383 4.499721 2.517064 3.743051 3.942995 4.507904 0.000000 2.854279 4.925718 3.909986 5.936111 3.946460 4.458704 4.403118 5.938757 2.564423 5.091934 3.916215 5.807426 6.379999 1.505255 2.538868 4.755333 0.000000 3.937180 7.303928 1.483999 2.745020 4.440924 5.909507 3.774923 6.711633 4.112171 4.767451 6.252550 4.931104 6.173302 4.743082 5.719640 2.443811 4.800683 0.000000 3.591149 2.970140 5.229955 5.524867 2.169177 1.112557 3.498742 2.169475 2.745517 2.743734 2.120671 3.918534 3.457109 3.213417 2.955946 4.721389 4.612338 6.534660 0.000000 3.717397 3.547394 2.434074 3.250104 2.196118 2.809403 1.108688 3.481632 2.670459 3.515959 2.740188 2.161443 3.079771 2.777717 2.779617 2.122594 3.861749 3.898482 3.798401 0.000000 5.758611 2.373274 6.193998 5.950336 3.511844 2.160119 3.864898 1.107170 4.674711 4.144421 2.589303 3.289701 2.154547 4.886596 4.064942 5.328818 6.374810 7.606207 2.624744 4.078427 0.000000 5.196718 3.799367 5.942317 5.296226 3.041080 2.191592 3.721602 1.108486 4.387203 2.974811 3.460198 3.201380 2.150990 5.118223 4.739445 4.918107 6.600857 7.196852 2.363698 4.367184 1.775966 0.000000 2.919805 5.195113 4.713023 4.440838 2.188430 2.754579 3.549188 3.345481 2.835673 1.104743 4.162114 4.083398 4.013404 4.164709 4.629718 4.060028 5.305313 5.631861 2.469230 4.359557 4.302146 3.000970 0.000000 3.866198 5.201446 4.316110 3.281844 2.192248 2.882588 2.765801 2.804891 3.492261 1.101633 4.333820 2.771448 2.803224 4.774314 5.052798 3.215353 6.034908 5.255185 3.205426 3.812647 3.902231 2.532499 1.797507 0.000000 2.550085 5.878401 3.396913 2.933728 2.192177 3.527658 2.918534 4.124833 2.713945 1.102098 4.753864 3.693649 4.185932 4.201817 4.951129 2.750570 5.132995 4.064360 3.714120 3.839585 5.199975 4.048049 1.775428 1.788159 0.000000 5.602506 4.955069 3.892961 2.733545 3.534723 3.987768 2.234970 3.525575 4.769105 3.970030 4.542323 1.096557 2.131845 5.368193 5.241000 2.678153 6.545558 4.935586 5.012479 2.751370 4.198194 4.117272 4.970533 3.473136 4.313246 0.000000 6.441705 4.256010 5.806029 4.751409 3.991812 3.544255 3.521024 2.234550 5.473737 4.265384 4.251587 2.121961 1.097749 6.016946 5.498880 4.590068 7.451163 7.024499 4.362700 4.032325 2.537809 2.611642 4.877481 3.528323 5.070946 2.449956 0.000000 4.530477 2.598407 5.101565 6.610785 4.022499 3.556824 4.313120 4.739651 3.501190 5.492619 2.191371 5.177763 5.325358 2.155672 1.097445 5.390423 2.792835 6.423323 3.880700 3.528147 4.704586 5.630170 5.706656 6.126230 6.033011 6.005816 6.234550 0.000000 3.000520 5.553808 3.256697 5.476569 4.175480 4.971867 4.315734 6.365036 2.864300 5.261455 4.532831 5.781890 6.565624 2.150037 3.234858 4.342074 1.106659 3.947816 5.285033 3.757916 6.896327 7.051546 5.648445 6.165649 5.116978 6.368482 7.622678 3.516685 0.000000 2.639910 5.623701 4.447042 6.379468 4.307203 4.875611 5.034313 6.405796 2.786726 5.199274 4.553331 6.464599 6.978583 2.152429 3.286532 5.284341 1.104829 5.159056 4.803466 4.680674 6.896710 6.919969 5.230881 6.234314 5.151167 7.248133 8.069846 3.614373 1.765248 0.000000 3.924837 4.958466 4.767536 6.833033 4.769004 5.018233 5.135934 6.462800 3.511354 6.026276 4.162401 6.443641 6.944924 2.173098 2.683746 5.615778 1.101944 5.673753 5.170059 4.427806 6.734801 7.204836 6.213088 6.924339 6.161014 7.173967 7.977610 2.480187 1.799055 1.803506 0.000000 3.703771 7.734769 2.127733 2.813489 4.489996 6.044469 4.119870 6.846117 4.158941 4.476843 6.605777 5.255892 6.407298 5.054710 6.138882 2.762618 5.144437 1.102572 6.534280 4.472427 7.821576 7.172060 5.248713 4.998180 3.588399 5.331086 7.264770 6.942674 4.395371 5.291540 6.123565 0.000000 4.153280 7.609876 2.061215 3.805786 5.025613 6.423192 4.454834 7.380323 4.393334 5.519167 6.560996 5.724679 6.945949 4.748609 5.794113 3.321566 4.467391 1.098705 7.000670 4.349917 8.208481 7.932060 6.294271 6.127265 4.848848 5.786691 7.842785 6.360810 3.473623 4.809455 5.247742 1.814137 0.000000 4.940985 7.812024 2.132339 2.650553 5.081446 6.504285 4.139353 7.110668 4.997837 5.360002 6.856115 5.035613 6.351510 5.610196 6.447372 2.706506 5.751145 1.102594 7.233331 4.283128 7.995810 7.610054 6.317148 5.655012 4.683921 4.796028 7.079205 7.123532 4.878475 6.197548 6.559467 1.800736 1.818068 0.000000 0.5603132 0.4325101 0.3090973 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= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 9210 LenP2D= 30827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.92D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 209 209 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -842.474546216127 -842.595462266975 -0.120916050848 -842.693984701499 -0.098522434523 -842.109337577311 0.584647124188 -842.822873265991 -0.713535688680 -842.866928478166 -0.044055212174 -842.868716257070 -0.001787778905 -842.868766738423 -0.000050481352 -842.868782231671 -0.000015493248 -842.868785950036 -0.000003718365 -842.869002339244 -0.000216389208 -842.869002712357 -0.000000373113 -842.869002658969 0.000000053388 -842.869002937762 -0.000000278793 -842.869002955619 -0.000000017857 -842.869002956215 -0.000000000596 -842.869002956394 -0.000000000180 -842.869002956424 -0.000000000030 -842.869002956414 0.000000000010 -842.869002956 19 8.398909868164e+02 -4.795589622764e+03 1.699229213178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.35204867e-01 6.36784872e-01 -4.67727790e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.038029248 0.045268849 0.053871949 -0.065667725 -0.034652223 -0.033724408 -0.013240430 0.011760294 -0.007809984 0.047595393 -0.043678895 0.027910212 -0.000279629 0.009471730 0.009468043 -0.003469717 -0.004315533 0.004458452 -0.005172394 -0.001453589 -0.013316331 -0.012183746 -0.004920569 0.009644978 -0.038155536 -0.046246356 -0.053121397 0.008952033 -0.005082420 0.004972485 0.056045466 0.036495789 0.028456977 0.011450739 0.003400479 -0.005336438 -0.011696862 -0.012986428 0.003255175 0.023305783 0.009845849 0.011899654 -0.023466535 -0.015453679 -0.011118828 -0.046948227 0.032709109 -0.025603253 0.001055773 0.017096959 -0.001628445 0.003326376 0.005179230 -0.003542535 0.003778428 -0.000212228 -0.006292833 0.008640913 -0.002782371 0.010854721 0.005052754 0.003086108 0.002428911 -0.000215662 -0.000583681 -0.001128333 -0.005047323 0.002226297 0.003158210 -0.000405609 -0.003171674 -0.001220783 0.000657085 0.001339383 -0.000442896 0.001488225 -0.004632212 -0.002788213 0.002565403 -0.004045339 -0.002361881 -0.000816565 0.002620333 -0.001984638 0.002525893 -0.001683009 -0.000086576 0.001051172 -0.001538216 0.001081983 -0.003484380 -0.000206171 -0.002557527 0.005321758 0.004047079 0.003296951 0.005472536 0.004645926 -0.000962114 0.003935362 -0.001548820 0.000268711 0.065667725 0.019287826 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -842.888755770202 -842.888877424555 -0.000121654352 -842.888874217775 0.000003206780 -842.889215802933 -0.000341585158 -842.889215295322 0.000000507611 -842.889216216603 -0.000000921281 -842.889216598370 -0.000000381767 -842.889216616096 -0.000000017726 -842.889216618147 -0.000000002052 -842.889216618348 -0.000000000201 -842.889216618398 -0.000000000050 -842.889216618416 -0.000000000019 -842.889216618 12 8.388357089993e+02 -4.762461193344e+03 1.683400185620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816698 -18.773903 -18.769896 -18.768291 -10.035898 -10.003742 -10.001267 -9.956054 -9.955851 -9.950054 -9.940577 -9.936707 -9.934447 -9.909504 -9.909434 -9.908709 -9.908597 -9.888145 -1.016399 -0.968806 -0.961160 -0.939340 -0.802862 -0.764735 -0.718678 -0.710584 -0.672773 -0.664109 -0.633439 -0.612714 -0.592648 -0.547766 -0.529141 -0.510132 -0.487006 -0.471837 -0.456664 -0.451198 -0.431991 -0.424683 -0.415054 -0.411403 -0.402085 -0.398842 -0.390475 -0.383201 -0.378774 -0.373004 -0.365416 -0.361488 -0.354860 -0.350925 -0.342539 -0.341393 -0.335283 -0.325556 -0.316035 -0.314018 -0.300770 -0.289136 -0.266253 -0.260676 -0.235900 -0.225140 -0.217994 -0.212899 -0.134142 -0.065627 -0.056854 -0.026204 0.013299 0.033329 0.074493 0.082073 0.091415 0.098290 0.103685 0.105426 0.116647 0.121048 0.125079 0.129071 0.137284 0.144486 0.151806 0.153878 0.155381 0.162311 0.167555 0.167743 0.172452 0.174317 0.189713 0.193581 0.196174 0.208993 0.216784 0.219818 0.221259 0.231708 0.235903 0.247092 0.250641 0.259610 0.265490 0.277217 0.283637 0.286593 0.297774 0.308259 0.312973 0.319840 0.324830 0.331002 0.337008 0.350649 0.358211 0.368370 0.381713 0.391542 0.397996 0.405436 0.407304 0.414367 0.415611 0.429902 0.439822 0.450465 0.455764 0.470056 0.477344 0.490487 0.497866 0.504945 0.509133 0.518264 0.524327 0.555812 0.559750 0.573183 0.577195 0.587667 0.603658 0.648980 0.659899 0.673073 0.685904 0.711214 0.742478 0.748733 0.773255 0.785316 0.796342 0.816529 0.821203 0.833379 0.852259 0.860738 0.882204 0.892896 0.900223 0.907935 0.923335 0.935938 0.949606 0.980242 0.992252 1.004368 1.030424 1.044615 1.054632 1.069120 1.077036 1.086108 1.102083 1.109205 1.122337 1.136955 1.148120 1.160264 1.174820 1.204215 1.214401 1.256600 1.284112 1.305485 1.313429 1.378601 1.426435 1.543672 1.686898 1.695916 1.736980 1.779589 22.319455 22.459726 22.470937 22.504227 22.525181 22.572125 22.616125 22.617388 22.633157 22.662716 22.672928 22.690500 22.710692 22.727577 41.506722 41.536948 41.556131 41.569885 29.115762 29.116342 29.116593 29.116882 15.955886 15.954085 15.955428 15.958362 15.954279 15.957898 15.955546 15.952703 15.956300 15.955519 15.955311 15.956431 15.956434 15.955396 2.489243 2.615239 2.624182 2.825871 1.457899 1.540037 1.527319 1.523206 1.610590 1.549313 1.483807 1.643405 1.531901 1.432398 1.674102 1.678528 1.290360 1.376620 1.300575 1.266198 1.502936 1.454682 1.520362 1.387564 1.428893 1.448993 1.433073 1.682674 1.330819 1.599087 1.615178 1.423797 1.465902 1.375358 1.271292 1.527268 1.518076 1.261355 2.020906 1.548177 1.665001 1.565211 2.183794 1.650657 2.373668 1.498683 2.064134 2.314362 1.901178 2.052410 2.280786 1.406361 1.734398 1.907235 1.410163 1.184789 1.255726 1.252115 1.260963 1.272058 1.356617 1.463004 1.430958 1.498923 1.266638 1.381769 1.669314 1.161822 1.110019 1.132634 1.282226 1.188998 1.565237 1.203947 1.544162 1.555971 1.556604 1.413633 1.622936 1.714647 1.427438 1.984503 1.580869 1.354288 1.647910 1.572958 1.540881 1.542705 1.521000 1.723874 2.045798 1.892103 1.832410 1.620909 2.247239 1.562872 1.843589 1.926547 1.843548 1.700576 1.943102 1.944774 1.805478 2.568878 1.734479 1.929197 1.800048 1.766769 2.324411 2.775910 2.285637 1.830200 2.320402 1.694857 2.376883 2.341787 2.411860 2.888484 2.335139 2.142094 2.298054 1.983374 2.164805 2.140932 2.209874 2.332380 2.551973 2.549837 2.481754 1.869030 2.556837 2.444283 2.583762 2.639502 2.384878 2.649454 2.634180 2.797200 2.746355 2.630995 2.634003 2.785073 2.857678 2.909707 2.836627 2.911994 2.833471 2.867744 3.038834 3.007870 2.728246 2.817871 2.729749 2.867756 2.744290 2.641101 2.684716 2.833608 2.789737 2.842374 2.883767 2.855874 2.669886 2.798395 2.998561 2.812631 2.750235 2.818530 2.851411 3.074787 3.072096 3.115896 5.167916 5.105887 5.287113 5.436101 57.413749 57.401791 57.402048 57.391083 57.408165 57.395822 57.398841 57.403415 57.401020 57.403524 57.398441 57.401715 57.387036 57.384023 105.848154 105.843144 105.839667 105.839472 8.388357089993D+02 PT5514.800S 2018-04-13T01:47:36.000+02:00 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 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.126236 -0.161531 -0.273679 -0.181357 0.176254 -0.269685 -0.240271 -0.501540 -0.003006 -0.793301 0.112794 -0.225821 -0.207402 0.415721 -0.512507 0.187068 -0.837992 -0.514269 0.269327 0.271341 0.260419 0.232143 0.221353 0.250268 0.254059 0.231030 0.215129 0.270818 0.255981 0.264433 0.234261 0.243760 0.231326 0.251115 0.00000 -10.00374 -10.00127 -9.95605 -9.95585 -9.95005 -9.94058 -9.93671 -9.93445 -9.90950 -9.90943 -9.90871 -9.90860 -9.88814 -1.01640 -0.96881 -0.96116 -0.93934 -0.80286 -0.76474 -0.71868 -0.71058 -0.67277 -0.66411 -0.63344 -0.61271 -0.59265 -0.54777 -0.52914 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-0.10870 -0.50805 0.80961 -0.49218 1.40964 0.45063 -0.77675 0.54502 -0.77849 -0.28520 -0.12330 -0.16056 0.09546 0.06678 0.06617 0.12283 0.46929 -0.00280 0.16575 -0.02702 0.03591 0.02227 -0.17089 0.01953 0.03705 0.33147 0.23758 0.11827 0.01445 -0.01731 0.02740 -0.17485 -0.00799 0.00008 0.01282 0.00442 -0.00189 -0.01648 -0.01186 -0.01176 0.01419 0.00417 0.04849 0.01402 0.01627 0.00078 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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 1.13255 0.85910 0.97786 0.87233 1.02939 1.26752 1.06421 0.31039 0.35341 0.30961 1.13256 0.85911 0.97945 0.86540 1.01834 1.24469 1.09424 0.27360 0.38815 0.34437 1.13241 0.85926 0.95058 0.90141 1.09573 1.07479 1.24178 0.30122 0.26094 0.46050 1.13254 0.85912 0.97762 0.85581 1.16463 1.18884 1.02133 0.28432 0.36391 0.36594 1.17439 0.81380 0.71894 0.59546 0.84959 0.85570 0.86064 0.00909 -0.00319 -0.03081 1.17432 0.81395 0.71872 0.64590 0.84858 0.88193 0.89524 0.03895 0.08771 0.15535 1.17428 0.81390 0.72160 0.66605 0.85230 0.90416 0.88809 0.05002 0.07396 0.08934 1.17423 0.81420 0.72095 0.68422 0.92464 0.84837 0.91531 0.18434 0.06647 0.16202 1.17463 0.81358 0.78658 0.42434 0.75799 0.91879 0.77921 0.14092 0.07650 0.09831 1.17420 0.81425 0.72045 0.73885 0.92329 0.93499 0.86674 0.21506 0.22639 0.15180 1.17463 0.81376 0.79112 0.36948 0.78499 0.88409 0.79235 0.11016 0.05189 0.09616 1.17441 0.81409 0.74983 0.51267 0.89848 0.86776 0.82908 0.11733 0.03118 0.22132 1.17444 0.81415 0.75142 0.52375 0.85956 0.92785 0.79593 0.08343 0.11468 0.15565 1.17450 0.81380 0.76641 0.41715 0.85325 0.90420 0.78710 -0.01585 -0.08280 -0.00612 1.17443 0.81387 0.75420 0.60516 0.88216 0.88631 0.83445 0.15720 0.15967 0.21707 1.17466 0.81378 0.80451 0.27348 0.92113 0.78215 0.72412 0.06666 0.06289 0.17732 1.17417 0.81430 0.72325 0.74139 0.93871 0.86676 0.93725 0.22981 0.14615 0.22900 1.17437 0.81431 0.75184 0.67453 0.71512 0.93193 0.98213 0.07212 0.17988 0.20300 0.50764 0.22466 0.50818 0.22111 0.50320 0.23638 0.51035 0.25899 0.51018 0.27508 0.50945 0.24340 0.50831 0.23685 0.51209 0.25648 0.51460 0.27387 0.50934 0.22318 0.50282 0.24576 0.50198 0.23610 0.50992 0.26402 0.50964 0.24222 0.51318 0.25532 0.50917 0.24550 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 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.176360 -0.199916 -0.278617 -0.214071 0.156395 -0.260649 -0.233686 -0.494752 0.029143 -0.766007 0.131388 -0.216155 -0.200867 0.388358 -0.484509 0.199314 -0.800789 -0.499250 0.267697 0.270710 0.260423 0.230651 0.214742 0.247149 0.254845 0.231430 0.211534 0.267478 0.251414 0.261919 0.226063 0.248140 0.231499 0.245335 0.00000 1.36093760e-01 7.91281733e-01 -1.72644558e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3459 2.0112 -0.4388 2.0874 -113.0159 -99.2883 -106.3884 2.9663 -10.4538 -8.3912 -6.7850 6.9425 -0.1575 2.9663 -10.4538 -8.3912 51.0363 -5.3945 -18.1240 -16.0029 50.3379 -1.0711 0.0975 -8.5951 -23.6448 6.5238 -2462.2532 -1864.6645 -697.3834 -6.4486 -75.3592 -83.6463 29.9007 12.3106 41.1457 -712.5826 -500.3852 -460.5265 -24.1621 -12.3954 -52.5999 0 -842.8892166 6.067E-9 2.403E-5 -5.044503,5.1616025,-0.1170995,2.2053446,-7.7721756,-6.2386382 C01 [X(C14H16O4)] 0.1360938 0.7912817 -0.1726446 @ -0.000002682 0.000003429 0.000004815 -0.000061421 -0.000038206 -0.000030430 -0.000022437 0.000034113 -0.000010387 0.000045243 0.000000280 0.000010832 -0.000058836 -0.000008315 0.000012432 0.000081881 0.000023657 -0.000029233 0.000016340 0.000001947 -0.000008864 0.000027812 -0.000059234 -0.000000900 -0.000000461 -0.000018417 -0.000002015 0.000004608 0.000003363 0.000012774 0.000059776 0.000099956 0.000042661 -0.000002939 -0.000002880 -0.000017674 -0.000020303 0.000026243 0.000013033 -0.000001765 0.000009054 0.000002063 -0.000014298 -0.000052091 -0.000006493 -0.000043182 0.000023394 0.000004885 0.000011619 0.000019632 0.000000959 0.000016003 -0.000068942 -0.000017197 -0.000015415 -0.000005132 0.000007882 -0.000010048 0.000007937 -0.000002589 -0.000005728 0.000013185 -0.000008102 -0.000007526 -0.000013525 -0.000009847 0.000009433 0.000005097 -0.000012859 0.000000790 0.000000548 -0.000003513 0.000006163 -0.000017155 0.000003694 -0.000004388 0.000001885 0.000001028 0.000011127 -0.000006218 0.000007125 0.000002304 0.000001415 0.000002025 -0.000006249 -0.000003733 0.000006583 -0.000007756 -0.000005354 0.000004959 -0.000001980 -0.000003552 0.000007719 0.000009002 0.000008785 -0.000009435 -0.000018584 0.000001777 0.000010092 0.000003895 0.000017059 0.000013977 232.1473999999999 AuxInfo=1/0/N:17,10,18,13,8,12,15,14,6,7,11,9,16,5,2,1,4,3/CRV:4.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:34O1O1OO1CCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s5;s2s6;s7;s8s12;s9;s11s14;s3s4s7;s14;s3;s6;s7;s8;s8;s10;s10;s10;s12;s13;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000289880 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:17,10,18,13,8,12,15,14,6,7,11,9,16,5,2,1,4,3/CRV:4.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:34O1O1OO1CCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s5;s2s6;s7;s8s12;s9;s11s14;s3s4s7;s14;s3;s6;s7;s8;s8;s10;s10;s10;s12;s13;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1504.inp" -scrdir="/scratch/" chk=000289880-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 000289880 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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| 0.000456 0.000092 0.081867 0.017253 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.103314e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1397.3360347765 212 496 212 66 66 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 34 34 34 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 0 232.1473999999999 AuxInfo=1/0/N:17,10,18,13,8,12,15,14,6,7,11,9,16,5,2,1,4,3/CRV:4.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:34O1O1OO1CCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s5;s2s6;s7;s8s12;s9;s11s14;s3s4s7;s14;s3;s6;s7;s8;s8;s10;s10;s10;s12;s13;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.420367 0.000000 3.177745 5.823829 0.000000 4.360217 6.445912 2.330380 0.000000 2.464962 3.721377 3.149496 3.437901 0.000000 3.610102 2.463405 4.522172 4.760349 1.574127 0.000000 3.461557 3.969850 2.395842 2.490886 1.592468 2.543731 0.000000 4.935975 2.851654 5.354707 4.969774 2.596879 1.544918 3.029016 0.000000 1.263217 4.196139 2.951412 4.127873 1.545381 2.534975 2.556926 3.931140 0.000000 2.790309 4.990511 3.807579 3.364746 1.543400 2.565960 2.588979 3.079143 2.529364 0.000000 4.153417 1.267391 4.792397 5.547846 2.586033 1.542886 3.078334 2.557756 2.931306 3.939111 0.000000 4.824582 4.056716 3.693979 2.913311 2.567843 2.892754 1.520140 2.531613 3.900364 3.155520 3.547858 0.000000 5.367347 3.593115 4.888012 4.102192 2.910275 2.550026 2.530066 1.513579 4.377909 3.355194 3.342324 1.355155 0.000000 2.401274 3.645735 3.522284 5.140960 2.610292 2.960279 3.220563 4.435042 1.506098 3.915260 2.513754 4.515013 4.944195 0.000000 3.606493 2.386982 4.349676 5.703704 2.937523 2.585161 3.393942 3.900747 2.488605 4.396024 1.481579 4.340563 4.512651 1.373366 0.000000 3.511706 5.454969 1.399944 1.249700 2.571241 3.915762 1.527950 4.409937 3.085286 3.004383 4.499721 2.517064 3.743052 3.942995 4.507903 0.000000 2.854279 4.925718 3.909986 5.936111 3.946460 4.458704 4.403119 5.938758 2.564423 5.091934 3.916215 5.807426 6.379999 1.505254 2.538869 4.755332 0.000000 3.937181 7.303928 1.483999 2.745020 4.440924 5.909508 3.774923 6.711634 4.112171 4.767451 6.252551 4.931104 6.173303 4.743082 5.719640 2.443811 4.800683 0.000000 3.591149 2.970139 5.229956 5.524867 2.169177 1.112556 3.498742 2.169475 2.745517 2.743735 2.120671 3.918534 3.457109 3.213418 2.955946 4.721389 4.612339 6.534661 0.000000 3.717396 3.547393 2.434074 3.250104 2.196117 2.809403 1.108687 3.481632 2.670459 3.515959 2.740188 2.161444 3.079772 2.777716 2.779616 2.122594 3.861748 3.898482 3.798400 0.000000 5.758610 2.373274 6.193998 5.950335 3.511843 2.160118 3.864898 1.107170 4.674711 4.144421 2.589303 3.289701 2.154546 4.886596 4.064942 5.328818 6.374810 7.606207 2.624743 4.078426 0.000000 5.196718 3.799366 5.942317 5.296225 3.041079 2.191591 3.721602 1.108485 4.387203 2.974811 3.460197 3.201380 2.150990 5.118223 4.739445 4.918106 6.600856 7.196852 2.363697 4.367184 1.775966 0.000000 2.919804 5.195113 4.713023 4.440838 2.188430 2.754579 3.549188 3.345481 2.835672 1.104743 4.162115 4.083398 4.013405 4.164710 4.629719 4.060027 5.305313 5.631861 2.469231 4.359556 4.302146 3.000970 0.000000 3.866198 5.201446 4.316110 3.281845 2.192249 2.882588 2.765801 2.804891 3.492261 1.101634 4.333820 2.771448 2.803224 4.774315 5.052799 3.215353 6.034909 5.255186 3.205426 3.812647 3.902231 2.532498 1.797507 0.000000 2.550085 5.878402 3.396913 2.933727 2.192178 3.527659 2.918534 4.124833 2.713945 1.102099 4.753865 3.693649 4.185933 4.201817 4.951129 2.750569 5.132995 4.064359 3.714121 3.839584 5.199976 4.048049 1.775428 1.788160 0.000000 5.602506 4.955069 3.892962 2.733545 3.534723 3.987768 2.234970 3.525575 4.769106 3.970031 4.542323 1.096557 2.131845 5.368193 5.241000 2.678154 6.545558 4.935587 5.012480 2.751371 4.198194 4.117272 4.970534 3.473137 4.313246 0.000000 6.441705 4.256010 5.806029 4.751409 3.991812 3.544256 3.521024 2.234551 5.473738 4.265385 4.251587 2.121961 1.097749 6.016947 5.498880 4.590068 7.451164 7.024499 4.362700 4.032326 2.537809 2.611643 4.877482 3.528323 5.070947 2.449956 0.000000 4.530478 2.598407 5.101565 6.610785 4.022499 3.556825 4.313120 4.739651 3.501190 5.492619 2.191371 5.177763 5.325358 2.155673 1.097444 5.390423 2.792836 6.423324 3.880700 3.528146 4.704586 5.630170 5.706656 6.126231 6.033012 6.005816 6.234551 0.000000 3.000520 5.553808 3.256697 5.476569 4.175480 4.971868 4.315735 6.365036 2.864300 5.261454 4.532831 5.781890 6.565624 2.150036 3.234858 4.342074 1.106659 3.947816 5.285033 3.757916 6.896327 7.051546 5.648445 6.165650 5.116978 6.368483 7.622679 3.516686 0.000000 2.639911 5.623701 4.447043 6.379468 4.307203 4.875612 5.034314 6.405797 2.786726 5.199274 4.553331 6.464600 6.978583 2.152429 3.286533 5.284341 1.104829 5.159056 4.803466 4.680674 6.896710 6.919968 5.230881 6.234315 5.151167 7.248134 8.069847 3.614374 1.765248 0.000000 3.924838 4.958466 4.767536 6.833033 4.769004 5.018233 5.135934 6.462800 3.511354 6.026276 4.162401 6.443641 6.944925 2.173098 2.683746 5.615778 1.101944 5.673753 5.170059 4.427806 6.734801 7.204836 6.213088 6.924340 6.161014 7.173967 7.977610 2.480188 1.799056 1.803506 0.000000 3.703772 7.734768 2.127733 2.813490 4.489997 6.044469 4.119871 6.846118 4.158942 4.476843 6.605778 5.255892 6.407299 5.054710 6.138883 2.762618 5.144437 1.102572 6.534280 4.472427 7.821577 7.172060 5.248713 4.998181 3.588398 5.331086 7.264770 6.942674 4.395371 5.291540 6.123565 0.000000 4.153280 7.609875 2.061215 3.805787 5.025613 6.423192 4.454835 7.380324 4.393334 5.519167 6.560996 5.724679 6.945950 4.748608 5.794113 3.321566 4.467391 1.098705 7.000670 4.349917 8.208481 7.932059 6.294271 6.127266 4.848847 5.786691 7.842785 6.360810 3.473623 4.809455 5.247742 1.814137 0.000000 4.940985 7.812024 2.132339 2.650553 5.081447 6.504285 4.139353 7.110668 4.997837 5.360002 6.856115 5.035613 6.351510 5.610195 6.447372 2.706507 5.751145 1.102595 7.233332 4.283128 7.995810 7.610054 6.317148 5.655013 4.683920 4.796028 7.079205 7.123532 4.878475 6.197548 6.559467 1.800736 1.818068 0.000000 C14H16O4 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 0 232.1473999999999 AuxInfo=1/0/N:17,10,18,13,8,12,15,14,6,7,11,9,16,5,2,1,4,3/CRV:4.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:34O1O1OO1CCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s5;s2s6;s7;s8s12;s9;s11s14;s3s4s7;s14;s3;s6;s7;s8;s8;s10;s10;s10;s12;s13;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5603132 0.4325101 0.3090973 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 9210 LenP2D= 30827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.92D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 210 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -842.492415879395 -842.597181725332 -0.104765845937 -842.682576203180 -0.085394477848 -842.098411866366 0.584164336814 -842.853157972003 -0.754746105637 -842.884947321292 -0.031789349288 -842.888812278795 -0.003864957504 -842.889017034708 -0.000204755913 -842.889054017249 -0.000036982541 -842.889059486979 -0.000005469730 -842.889116395861 -0.000056908882 -842.889117152492 -0.000000756632 -842.889116733853 0.000000418640 -842.889117288745 -0.000000554892 -842.889117314123 -0.000000025379 -842.889117314918 -0.000000000795 -842.889117315123 -0.000000000205 -842.889117315223 -0.000000000100 -842.889117315217 0.000000000006 -842.889117315 19 8.388361945690e+02 -4.762461642891e+03 1.683400296231e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736056. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 4.35D+02 1.43D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 2.13D+02 4.53D+00. 102 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 5.82D-01 6.08D-02. 102 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 4.53D-04 1.51D-03. 69 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 4.28D-08 1.66D-05. 8 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 3.35D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 1.33D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 488 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.277 18.168 156.256 10.511 -3.234 122.147 390.023 47.788 265.282 68.149 1.897 244.893 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2847.900S 2018-04-13T01:59:37.000+02:00 -18.81669 -18.77391 -18.76990 -18.76829 -10.03590 -10.00375 -10.00126 -9.95605 -9.95586 -9.95003 -9.94057 -9.93671 -9.93443 -9.90948 -9.90944 -9.90870 -9.90858 -9.88814 -1.01640 -0.96881 -0.96116 -0.93934 -0.80285 -0.76474 -0.71867 -0.71058 -0.67277 -0.66411 -0.63344 -0.61272 -0.59264 -0.54776 -0.52914 -0.51013 -0.48700 -0.47183 -0.45666 -0.45120 -0.43199 -0.42469 -0.41505 -0.41140 -0.40208 -0.39884 -0.39047 -0.38320 -0.37877 -0.37300 -0.36542 -0.36149 -0.35486 -0.35092 -0.34254 -0.34139 -0.33528 -0.32556 -0.31603 -0.31402 -0.30077 -0.28914 -0.26625 -0.26068 -0.23590 -0.22513 -0.21799 -0.21290 -0.13414 -0.06562 -0.05685 -0.02619 0.01330 0.03333 0.07449 0.08208 0.09142 0.09830 0.10369 0.10542 0.11665 0.12106 0.12508 0.12907 0.13729 0.14449 0.15180 0.15388 0.15537 0.16230 0.16756 0.16774 0.17245 0.17432 0.18971 0.19359 0.19615 0.20899 0.21678 0.21981 0.22124 0.23172 0.23590 0.24708 0.25063 0.25960 0.26549 0.27722 0.28364 0.28661 0.29778 0.30827 0.31300 0.31986 0.32483 0.33102 0.33702 0.35062 0.35824 0.36837 0.38175 0.39153 0.39800 0.40543 0.40732 0.41437 0.41558 0.42991 0.43983 0.45047 0.45578 0.47005 0.47737 0.49047 0.49788 0.50492 0.50913 0.51827 0.52433 0.55585 0.55976 0.57321 0.57721 0.58765 0.60369 0.64902 0.65991 0.67309 0.68591 0.71127 0.74249 0.74874 0.77326 0.78531 0.79636 0.81656 0.82122 0.83338 0.85227 0.86074 0.88221 0.89292 0.90023 0.90794 0.92335 0.93597 0.94961 0.98024 0.99225 1.00437 1.03044 1.04462 1.05464 1.06912 1.07704 1.08610 1.10209 1.10923 1.12233 1.13696 1.14812 1.16026 1.17483 1.20422 1.21437 1.25661 1.28409 1.30548 1.31344 1.37862 1.42644 1.54368 1.68688 1.69593 1.73697 1.77958 22.31946 22.45973 22.47094 22.50423 22.52518 22.57212 22.61613 22.61739 22.63316 22.66273 22.67294 22.69051 22.71069 22.72759 41.50672 41.53694 41.55612 41.56988 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 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.176289 -0.199931 -0.278580 -0.214082 0.156982 -0.260517 -0.234081 -0.495048 0.029203 -0.766156 0.131450 -0.216017 -0.200850 0.388119 -0.484421 0.199285 -0.800839 -0.499275 0.267592 0.270772 0.260482 0.230696 0.214738 0.247117 0.254875 0.231355 0.211521 0.267465 0.251417 0.261950 0.226075 0.248153 0.231515 0.245326 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 O O O O C C C C C C C C C C C C C C -0.176289 -0.199931 -0.278580 -0.214082 0.156982 0.007075 0.036690 -0.003871 0.029203 -0.049426 0.131450 0.015338 0.010670 0.388119 -0.216955 0.199285 -0.061397 0.225719 0.00000 4.41545088e-01 6.84886996e-01 -1.02287991e-01 1.84277256e+02 1.81676369e+01 1.56255787e+02 1.05110336e+01 -3.23439634e+00 1.22147209e+02 -20.1776 -10.7825 -5.8501 -0.0003 0.0002 0.0008 36.5928 47.8097 57.1731 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.3971 47.7333 57.0514 72.9897 86.2575 105.7303 132.5490 145.7376 173.1566 191.5083 199.3493 219.3485 239.9427 263.9924 274.3057 291.7333 321.4442 342.6334 371.7755 380.8433 391.1607 407.3153 452.5305 474.9073 520.9902 578.9614 598.0403 621.8970 659.8044 688.8683 705.7349 724.2997 745.7529 788.4781 830.6224 842.8368 883.9586 898.4905 908.3266 932.9436 964.2774 969.3747 981.4230 1007.3183 1022.3413 1039.1651 1045.2074 1080.7074 1102.9360 1112.3307 1123.6572 1142.5359 1149.7764 1164.3203 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1.0644 1.0524 1.0371 1.0292 1.0975 1.0945 1.0981 1.1012 1.1049 1.0949 1.0902 1.0923 1.0991 1.1050 0.0040 0.0058 0.0100 0.0079 0.0068 0.0219 0.0138 0.0376 0.0481 0.0287 0.0650 0.1088 0.1464 0.1115 0.1386 0.1659 0.2371 0.2635 0.4148 0.2423 0.4442 0.5568 0.7912 0.6399 0.8853 0.9431 0.4846 0.9737 0.9808 0.6988 1.1272 1.5000 1.4010 1.0543 1.3415 1.5270 1.9555 1.2194 0.8181 1.1535 0.7166 1.4832 2.1888 1.3890 1.0768 1.6401 1.0513 1.1547 1.5544 1.0276 1.8104 2.1239 1.1204 1.7672 1.0910 1.2655 1.5290 1.6542 1.4346 1.5779 1.7395 1.8925 2.4386 1.7777 1.8263 1.4249 1.3756 1.4032 1.2871 1.3254 1.3067 1.3594 1.3258 1.3390 1.3530 15.1497 15.7681 10.4319 14.8199 11.8071 5.5420 5.5679 5.5906 5.5289 5.5012 5.4857 5.9296 6.0599 6.1892 6.2650 6.3050 6.2519 6.2259 6.3058 6.4012 6.4663 1.4722 0.1209 4.4358 6.0947 1.1802 0.2567 0.0475 1.1019 2.4003 1.3596 1.3996 6.2471 0.0419 2.3182 1.5873 7.0622 0.9136 7.6626 9.7734 4.6148 3.3538 7.3135 0.2081 4.5912 2.2118 1.9651 7.2618 0.4504 3.5320 40.7371 13.7028 0.1757 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