Gaussian 09 GINC-KIMIK2076 CBGUSER 000047918 EM64L-G09RevD.01 13-May-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 180.11919999999992 0 1 AuxInfo=1/0/N:14,10,12,11,13,9,7,8,5,6,3,4,1,2/E:(2,3,4,5)(7,8)(9,10)(11,12)(13,14)/CRV:11.2,12.2,13.1,14.1/rA:28O1O1N2N2CCCCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15627.inp" -scrdir="/scratch/" chk=000047918.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 000047918 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 3 4 5 6 9 10 11 9 12 13 10 12 14 15 11 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 1.23 1.2299 1.4976 1.4973 1.5429 1.5426 1.5417 1.5428 1.5417 1.5427 1.5393 1.5394 1.5385 1.0956 1.5394 1.5394 1.5385 1.0958 1.0998 1.0998 1.0982 1.0983 1.0983 1.0983 1.0983 1.0982 1.0983 1.0984 1.0969 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 2 3 3 3 9 9 10 4 4 4 9 9 12 10 10 10 12 12 14 11 11 11 13 13 14 5 5 5 6 6 17 5 5 5 7 7 19 5 5 5 8 8 21 6 6 6 7 7 23 6 6 6 8 8 25 7 7 7 8 8 27 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 6 9 10 11 10 11 11 9 12 13 12 13 13 12 14 15 14 15 15 13 14 16 14 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 111.4326 111.4478 109.3041 110.4684 109.2901 109.24 109.266 109.2536 109.3122 110.4792 109.2807 109.2625 109.2382 109.2487 109.2119 109.2103 109.7115 109.2494 109.6985 109.7423 109.2056 109.248 109.711 109.2158 109.7101 109.7334 109.7033 110.3116 110.3268 110.3208 110.3255 105.7955 109.9366 111.1555 110.5158 109.1008 109.7316 106.3271 109.9379 110.6244 111.2649 109.6308 108.9729 106.3309 109.9419 110.5283 111.167 109.7228 109.0845 106.3219 109.9365 111.2562 110.6099 108.9794 109.6342 106.3463 110.1633 109.9345 109.9381 109.9425 109.9379 106.869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 1 1 1 2 2 2 3 3 3 10 10 10 11 11 11 3 3 3 9 9 9 11 11 11 3 3 3 9 9 9 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 12 12 12 14 14 14 15 15 15 10 10 10 14 14 14 15 15 15 10 10 10 12 12 12 15 15 15 13 13 13 14 14 14 16 16 16 11 11 11 14 14 14 16 16 16 11 11 11 13 13 13 16 16 16 3 3 3 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 10 11 9 12 13 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 5 17 18 5 17 18 5 17 18 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 5 19 20 5 19 20 5 19 20 6 23 24 6 23 24 6 23 24 8 27 28 8 27 28 8 27 28 5 21 22 5 21 22 5 21 22 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 179.7801 -59.9928 60.2421 -179.7326 60.0006 -60.229 -179.2992 -57.5714 58.9571 59.7237 -178.5485 -62.0199 -59.7464 61.9815 178.51 179.8771 58.9724 -58.8452 -59.8574 179.2379 61.4203 59.6203 -61.2844 -179.102 179.4427 58.2195 -59.7409 59.8811 -61.342 -179.3024 -59.5805 179.1963 61.236 179.2474 57.5251 -59.0082 -59.7434 178.5343 62.001 59.7177 -62.0046 -178.5379 -179.8306 58.891 -58.9352 59.8728 -61.4055 -179.2318 -59.5817 179.1399 61.3137 -179.4076 59.7744 -58.1905 -59.8584 179.3236 61.3587 59.6112 -61.2068 -179.1717 59.8232 -178.0441 -61.9233 -59.5918 62.541 178.6618 -179.9107 -57.7779 58.3429 -59.8326 61.9272 178.0275 59.5582 -178.6821 -62.5817 179.8933 -58.347 57.7534 59.7049 -178.9844 -61.6024 -59.6868 61.6239 179.0059 -179.9951 -58.6844 58.6976 -59.8419 61.975 177.9715 59.551 -178.6321 -62.6357 179.882 -58.3011 57.6954 59.829 -177.9918 -61.9713 -59.5837 62.5955 178.616 -179.8943 -57.7151 58.3054 -59.6874 179.0067 61.62 59.6991 -61.6068 -178.9935 179.9953 58.6894 -58.6972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6084 LenP2D= 21740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.10D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00408 0.00962 0.00965 0.00970 0.01089 0.01113 0.01149 0.02283 0.02838 0.03811 0.04154 0.04250 0.04366 0.04423 0.04594 0.04656 0.04703 0.04718 0.04817 0.04852 0.05113 0.05206 0.05623 0.05751 0.06271 0.06285 0.06419 0.06967 0.07291 0.07414 0.07426 0.07478 0.07528 0.07590 0.07605 0.07609 0.07800 0.08537 0.08842 0.09016 0.09294 0.09315 0.09702 0.14898 0.14935 0.19166 0.24122 0.24561 0.25021 0.25052 0.25207 0.25448 0.25883 0.26076 0.26220 0.26946 0.28486 0.28836 0.29550 0.32617 0.32944 0.33698 0.33716 0.33840 0.33863 0.33872 0.33874 0.33883 0.33884 0.34014 0.34021 0.34096 0.34160 0.34517 0.41748 0.76995 0.91103 RFO step: Lambda=-6.19007521D-07. 1 2 3 0.00090551 0.00000110 0.00000000 0.00000198 0.00000165 0.00000165 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.40319 2.40326 2.89342 2.89322 2.94393 2.91089 2.94693 2.94415 2.91102 2.94676 2.93833 2.93830 2.93652 2.09142 2.93334 2.93335 2.93314 2.09210 2.08860 2.09031 2.09028 2.09074 2.08985 2.09032 2.09074 2.09028 2.09033 2.08986 2.09318 2.09317 1.99593 1.99603 1.82818 2.02072 1.83485 1.93254 1.90488 1.93582 1.82800 2.02087 1.83505 1.93237 1.90484 1.93587 1.91666 1.91208 1.90546 1.91211 1.90550 1.91197 1.91383 1.91415 1.89980 1.91420 1.89984 1.92188 1.87981 1.93176 1.91752 1.93168 1.91737 1.88594 1.89318 1.91984 1.92165 1.93272 1.93461 1.86203 1.89052 1.91721 1.90990 1.93886 1.92572 1.88165 1.89323 1.92161 1.91975 1.93465 1.93274 1.86204 1.89060 1.90987 1.91730 1.92571 1.93881 1.88155 1.91293 1.92032 1.92035 1.91980 1.91980 1.87030 -2.12550 0.00808 2.15078 2.12512 -0.00818 -2.15120 -3.04720 -0.93340 1.14795 1.04592 -3.12346 -1.04211 -1.08980 1.02400 3.10536 -3.13692 1.02999 -1.01721 -1.05976 3.10715 1.05995 1.05781 -1.05847 -3.10567 3.03218 0.91164 -1.15088 1.07917 -1.04136 -3.10389 -1.05458 3.10807 1.04555 3.04730 0.93345 -1.14776 -1.04587 3.12347 1.04226 1.08977 -1.02408 -3.10529 3.13668 1.01691 -1.03022 1.05979 -1.05998 -3.10711 -1.05763 3.10578 1.05865 -3.03201 1.15102 -0.91142 -1.07914 3.10389 1.04145 1.05439 -1.04576 -3.10821 1.05588 -3.11898 -1.05584 -1.04494 1.06338 3.12652 -3.13869 -1.03036 1.03277 -1.05598 1.05576 3.11894 1.04483 -3.12662 -1.06344 3.13862 -1.03282 1.03036 1.05182 -3.11819 -1.06137 -1.05177 1.06140 3.11822 3.14158 -1.02843 1.02839 -1.06718 1.03997 3.12577 1.03574 -3.14029 -1.05449 3.13940 -1.03664 1.04916 1.06724 -3.12569 -1.04005 -1.03566 1.05460 3.14024 -3.13937 -1.04912 1.03653 -1.05138 3.11831 1.06214 1.05132 -1.06217 -3.11834 -3.14158 1.02811 -1.02805 -0.00028 -0.00031 0.00014 0.00014 0.00002 -0.00006 -0.00011 0.00000 -0.00009 -0.00008 0.00007 0.00007 -0.00002 0.00001 0.00007 0.00007 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 0.00003 0.00003 0.00005 0.00002 0.00003 0.00003 0.00003 0.00003 -0.00004 -0.00007 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 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 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00025 -0.00028 0.00064 0.00076 0.00061 -0.00024 -0.00091 0.00044 -0.00030 -0.00082 0.00007 0.00011 0.00011 -0.00002 0.00024 0.00030 0.00007 -0.00003 -0.00004 0.00000 0.00015 0.00006 0.00012 0.00012 0.00008 0.00013 0.00010 0.00010 0.00010 0.00011 -0.00009 -0.00007 -0.00063 -0.00072 0.00077 -0.00023 0.00037 0.00050 -0.00053 -0.00077 0.00062 -0.00015 0.00038 0.00051 -0.00024 0.00011 0.00002 0.00013 0.00003 -0.00006 -0.00013 -0.00013 0.00017 -0.00014 0.00019 0.00005 -0.00070 0.00002 0.00006 0.00003 0.00010 0.00049 -0.00018 0.00016 -0.00020 0.00022 -0.00009 0.00011 0.00004 0.00032 0.00026 -0.00025 -0.00009 -0.00027 -0.00021 -0.00018 0.00015 -0.00009 0.00023 0.00012 0.00000 0.00024 0.00036 -0.00009 -0.00025 -0.00024 0.00003 0.00001 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-0.00034 -0.00027 -0.00010 -0.00015 -0.00008 -0.00005 -0.00010 -0.00002 0.00007 0.00009 0.00020 0.00017 0.00019 0.00030 0.00008 0.00010 0.00021 -0.00016 -0.00019 -0.00022 -0.00016 -0.00018 -0.00021 -0.00015 -0.00018 -0.00020 0.00027 0.00025 0.00027 0.00014 0.00012 0.00014 0.00022 0.00020 0.00022 -0.00003 0.00003 -0.00042 0.00004 0.00010 -0.00035 -0.00009 -0.00003 -0.00048 0.00010 0.00044 -0.00004 0.00006 0.00040 -0.00008 0.00013 0.00047 -0.00001 -0.00007 -0.00003 -0.00009 0.00003 0.00006 0.00000 0.00003 0.00006 0.00001 0.00021 0.00026 0.00001 0.00004 0.00008 -0.00016 0.00030 0.00034 0.00010 -0.00028 -0.00004 -0.00019 -0.00013 0.00011 -0.00004 -0.00031 -0.00007 -0.00022 0.00009 0.00010 0.00005 -0.00003 -0.00003 -0.00007 -0.00004 -0.00003 -0.00007 -0.00050 -0.00056 0.00111 0.00124 0.00036 -0.00030 -0.00111 0.00021 -0.00042 -0.00097 0.00025 0.00025 0.00007 0.00002 0.00045 0.00045 -0.00005 -0.00005 -0.00004 -0.00003 0.00005 0.00013 0.00012 0.00012 0.00013 0.00005 0.00012 0.00010 0.00010 0.00010 -0.00010 -0.00025 -0.00082 -0.00055 0.00086 -0.00020 0.00031 0.00042 -0.00066 -0.00070 0.00066 -0.00002 0.00037 0.00037 -0.00031 0.00013 0.00004 0.00010 0.00000 0.00003 -0.00015 -0.00018 0.00018 -0.00024 0.00012 0.00028 -0.00051 -0.00008 0.00004 0.00000 0.00019 0.00037 -0.00015 0.00025 0.00015 0.00010 -0.00021 -0.00013 0.00014 0.00031 0.00042 -0.00025 -0.00020 -0.00041 -0.00022 0.00017 0.00033 -0.00025 0.00010 -0.00012 0.00005 0.00047 0.00025 -0.00021 -0.00023 -0.00032 0.00006 -0.00002 -0.00006 0.00004 0.00004 -0.00006 0.00318 0.00198 0.00282 -0.00319 -0.00224 -0.00277 -0.00072 -0.00109 -0.00066 0.00060 0.00023 0.00066 0.00000 -0.00037 0.00006 0.00091 0.00073 0.00065 -0.00070 -0.00088 -0.00095 -0.00016 -0.00034 -0.00042 -0.00024 -0.00021 -0.00015 0.00014 0.00018 0.00024 -0.00009 -0.00006 0.00000 0.00063 0.00105 0.00048 -0.00066 -0.00024 -0.00081 0.00004 0.00046 -0.00012 -0.00071 -0.00037 -0.00052 0.00066 0.00100 0.00085 -0.00005 0.00029 0.00014 0.00012 0.00006 0.00002 -0.00016 -0.00021 -0.00025 0.00031 0.00025 0.00021 0.00044 0.00071 0.00048 0.00043 0.00070 0.00046 0.00028 0.00056 0.00032 -0.00034 -0.00043 -0.00067 -0.00031 -0.00039 -0.00064 -0.00022 -0.00030 -0.00054 -0.00014 -0.00007 -0.00019 0.00009 0.00016 0.00004 0.00001 0.00009 -0.00004 0.00038 0.00070 -0.00010 -0.00013 0.00019 -0.00061 0.00021 0.00053 -0.00027 -0.00045 0.00003 -0.00065 0.00002 0.00050 -0.00018 -0.00025 0.00023 -0.00045 0.00026 0.00022 0.00025 -0.00019 -0.00022 -0.00020 -0.00002 -0.00005 -0.00003 2.40269 2.40270 2.89453 2.89446 2.94429 2.91059 2.94582 2.94435 2.91059 2.94579 2.93858 2.93855 2.93658 2.09143 2.93379 2.93379 2.93309 2.09205 2.08856 2.09028 2.09033 2.09087 2.08997 2.09044 2.09087 2.09033 2.09044 2.08996 2.09328 2.09327 1.99584 1.99578 1.82737 2.02017 1.83572 1.93235 1.90519 1.93624 1.82734 2.02018 1.83572 1.93234 1.90521 1.93624 1.91635 1.91221 1.90550 1.91221 1.90550 1.91200 1.91368 1.91396 1.89998 1.91396 1.89996 1.92217 1.87930 1.93168 1.91756 1.93168 1.91756 1.88630 1.89303 1.92009 1.92180 1.93282 1.93440 1.86190 1.89066 1.91752 1.91032 1.93861 1.92552 1.88124 1.89302 1.92178 1.92008 1.93441 1.93283 1.86192 1.89065 1.91034 1.91755 1.92551 1.93859 1.88123 1.91299 1.92030 1.92030 1.91984 1.91983 1.87024 -2.12232 0.01006 2.15360 2.12194 -0.01043 -2.15397 -3.04792 -0.93449 1.14729 1.04653 -3.12323 -1.04145 -1.08980 1.02363 3.10542 -3.13601 1.03072 -1.01656 -1.06045 3.10627 1.05899 1.05765 -1.05881 -3.10609 3.03194 0.91143 -1.15103 1.07932 -1.04119 -3.10365 -1.05467 3.10802 1.04555 3.04793 0.93450 -1.14728 -1.04653 3.12323 1.04144 1.08981 -1.02362 -3.10540 3.13597 1.01653 -1.03075 1.06045 -1.05898 -3.10626 -1.05768 3.10607 1.05879 -3.03189 1.15108 -0.91140 -1.07930 3.10368 1.04119 1.05470 -1.04551 -3.10799 1.05632 -3.11826 -1.05537 -1.04452 1.06408 3.12698 -3.13841 -1.02981 1.03309 -1.05632 1.05533 3.11827 1.04452 -3.12701 -1.06408 3.13841 -1.03312 1.02981 1.05168 -3.11826 -1.06156 -1.05168 1.06157 3.11827 -3.14159 -1.02834 1.02836 -1.06680 1.04066 3.12566 1.03561 -3.14010 -1.05511 3.13961 -1.03611 1.04889 1.06679 -3.12566 -1.04069 -1.03563 1.05510 3.14007 -3.13962 -1.04888 1.03609 -1.05112 3.11854 1.06239 1.05113 -1.06240 -3.11854 3.14159 1.02806 -1.02808 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000310 0.000039 0.005278 0.000906 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.903230e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 3 4 5 6 9 10 11 9 12 13 10 12 14 15 11 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 1.2717 1.2718 1.5311 1.531 1.5579 1.5404 1.5595 1.558 1.5404 1.5594 1.5549 1.5549 1.5539 1.1067 1.5523 1.5523 1.5522 1.1071 1.1052 1.1061 1.1061 1.1064 1.1059 1.1061 1.1064 1.1061 1.1062 1.1059 1.1077 1.1077 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 1 2 3 3 3 9 9 10 4 4 4 9 9 12 10 10 10 12 12 14 11 11 11 13 13 14 5 5 5 6 6 17 5 5 5 7 7 19 5 5 5 8 8 21 6 6 6 7 7 23 6 6 6 8 8 25 7 7 7 8 8 27 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 6 9 10 11 10 11 11 9 12 13 12 13 13 12 14 15 14 15 15 13 14 16 14 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 114.3585 114.3639 104.7471 115.7789 105.1294 110.7266 109.1416 110.9143 104.7366 115.7874 105.1409 110.7164 109.1391 110.9174 109.8164 109.554 109.1747 109.5559 109.1771 109.5479 109.6543 109.6727 108.8504 109.6755 108.8531 110.1159 107.7054 110.6818 109.8659 110.6773 109.8572 108.0562 108.471 109.9988 110.1024 110.7366 110.8447 106.6867 108.319 109.8481 109.4291 111.0884 110.3354 107.8105 108.4744 110.0999 109.9937 110.8475 110.7378 106.6869 108.3236 109.4277 109.8531 110.3353 111.0859 107.805 109.603 110.0265 110.0281 109.9963 109.9963 107.1602 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 1 1 1 2 2 2 3 3 3 10 10 10 11 11 11 3 3 3 9 9 9 11 11 11 3 3 3 9 9 9 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 12 12 12 14 14 14 15 15 15 10 10 10 14 14 14 15 15 15 10 10 10 12 12 12 15 15 15 13 13 13 14 14 14 16 16 16 11 11 11 14 14 14 16 16 16 11 11 11 13 13 13 16 16 3 3 3 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 9 10 11 9 12 13 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 5 17 18 5 17 18 5 17 18 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 5 19 20 5 19 20 5 19 20 6 23 24 6 23 24 6 23 24 8 27 28 8 27 28 8 27 28 5 21 22 5 21 22 5 21 22 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 -121.7819 0.463 123.2308 121.7606 -0.4688 -123.2546 -174.5918 -53.48 65.7728 59.9269 -178.9613 -59.7085 -62.4408 58.671 177.9238 -179.7321 59.0142 -58.282 -60.7195 178.0267 60.7306 60.6078 -60.6459 -177.942 173.7309 52.2332 -65.9407 61.832 -59.6658 -177.8396 -60.4228 178.0794 59.9056 174.5973 53.4826 -65.7619 -59.9239 178.9614 59.717 62.4393 -58.6754 -177.9198 179.7185 58.2644 -59.0274 60.7215 -60.7326 -178.0244 -60.5978 177.9481 60.6563 -173.7214 65.9484 -52.2208 -61.83 177.8398 59.6706 60.4123 -59.9179 -178.0871 60.4976 -178.7041 -60.4954 -59.8709 60.9274 179.1362 -179.8339 -59.0356 59.1732 -60.503 60.4906 178.7021 59.8643 -179.1421 -60.9305 179.8299 -59.1765 59.0351 60.265 -178.6591 -60.812 -60.262 60.8138 178.661 -180.0006 -58.9247 58.9224 -61.1452 59.5856 179.0931 59.3436 -179.9256 -60.4181 179.8741 -59.3951 60.1124 61.1482 -179.0891 -59.5902 -59.3389 60.4239 179.9227 -179.8727 -60.11 59.3889 -60.2398 178.6661 60.8564 60.2361 -60.858 -178.6677 180.0007 58.9066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-0.00714 -0.00069 -0.08221 0.02004 -0.00085 -0.00173 0.00045 0.00799 -0.05693 0.00022 -0.05463 -0.00103 0.11868 0.09146 -0.08743 0.10409 0.00061 -0.00337 -0.01622 -0.00017 0.00068 -0.44954 0.19794 0.27265 0.50176 0.27083 0.01860 0.39124 0.27855 0.50370 -0.10508 -0.26341 0.37152 -0.01998 0.05005 -0.41933 0.02720 -0.95205 -0.00536 -0.67450 0.00583 -1.04466 -0.63667 -0.19925 -0.01538 -0.66007 0.80609 -0.00074 -0.14622 0.94226 -0.49043 0.01519 0.37425 -0.00771 -0.00448 -0.02004 0.07869 0.02480 -0.45789 0.66315 -0.01412 0.42138 0.77459 1.12628 -0.39075 -0.00426 -0.45276 1.61122 0.04572 -0.91559 0.13359 0.12891 0.00112 -0.00685 0.10863 1.64112 0.14292 -0.51515 0.26311 0.03273 0.00728 0.34322 0.05883 1.58181 -0.54816 -0.04356 0.03864 0.01410 3.13593 -0.20252 -0.39778 0.15202 -0.16574 0.91434 0.27481 -0.01648 -1.19117 0.13852 -0.00521 0.01547 0.02814 -1.37869 -0.76930 -0.33547 -0.02675 2.61341 0.31547 0.02962 -0.03409 0.63431 -0.12444 3.51722 0.98728 0.08400 -0.03410 -0.12262 1.52850 -0.00951 0.29323 0.05318 -0.48210 -0.05854 0.00002 -0.07726 0.03462 0.00040 -0.10009 0.04080 0.00727 -0.08678 0.03873 -0.01955 -0.06522 0.00764 -0.01426 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13267 0.85889 0.99187 0.91503 1.12306 1.31668 0.87358 0.26781 0.37020 0.31248 1.13267 0.85889 0.99186 0.91500 1.12302 1.31677 0.87361 0.26776 0.37022 0.31245 1.16035 0.82954 0.94777 0.89829 0.88908 1.15801 0.66847 0.01218 0.22428 0.18585 1.16035 0.82954 0.94773 0.89817 0.88912 1.15815 0.66854 0.01214 0.22427 0.18583 1.17436 0.81381 0.73826 0.50507 0.83689 0.85693 0.88209 -0.04640 0.01310 -0.01508 1.17436 0.81381 0.73827 0.50494 0.83697 0.85697 0.88206 -0.04653 0.01315 -0.01501 1.17429 0.81413 0.72105 0.58173 0.85088 0.87544 0.90337 0.00843 0.06291 0.11318 1.17429 0.81413 0.72085 0.58219 0.85136 0.87404 0.90423 0.00816 0.05930 0.11734 1.17423 0.81410 0.71912 0.66051 0.85654 0.89038 0.94212 0.10603 0.13740 0.32419 1.17425 0.81414 0.72102 0.66077 0.91082 0.88998 0.88009 0.16733 0.17238 0.14751 1.17425 0.81414 0.72104 0.66069 0.91116 0.89168 0.87823 0.16905 0.17730 0.14396 1.17425 0.81414 0.72101 0.66072 0.91087 0.89006 0.88027 0.16755 0.17236 0.14739 1.17425 0.81414 0.72104 0.66083 0.91109 0.89156 0.87795 0.16885 0.17730 0.14408 1.17425 0.81418 0.72107 0.64336 0.93090 0.88983 0.85844 0.23390 0.15106 0.04028 0.52122 0.25019 0.52117 0.25017 0.51421 0.24361 0.51437 0.24351 0.51470 0.24068 0.51680 0.26014 0.51677 0.25946 0.51464 0.23950 0.51679 0.26015 0.51471 0.24060 0.51465 0.23956 0.51674 0.25955 0.51870 0.26791 0.51870 0.26793 -0.0006 3.1447 -0.0210 3.1448 -105.6541 -85.1652 -75.9069 0.0014 -0.0061 -0.0133 -16.7453 3.7435 13.0018 0.0014 -0.0061 -0.0133 -0.0074 4.0223 -0.0871 -0.0009 26.8565 -0.4303 0.0010 -5.6730 0.0082 0.0022 -2060.0315 -754.4821 -501.2520 0.0107 -0.0610 0.0074 -0.3435 -0.0037 0.2287 -440.1178 -347.2403 -196.1353 0.3418 -0.0039 0.0021 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 0 180.11919999999992 AuxInfo=1/0/N:14,10,12,11,13,9,7,8,5,6,3,4,1,2/E:(2,3,4,5)(7,8)(9,10)(11,12)(13,14)/CRV:11.2,12.2,13.1,14.1/rA:28O1O1N2N2CCCCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.575548 0.000000 1.271712 5.808077 0.000000 5.808153 1.271752 4.884292 0.000000 2.359619 4.702248 1.531130 3.825233 0.000000 4.702481 2.359633 3.825471 1.531028 2.516049 0.000000 4.267913 4.268135 3.927683 3.927725 2.511598 2.511693 0.000000 4.719859 4.720118 3.830640 3.830655 2.522510 2.522511 2.538171 0.000000 3.385794 3.385575 2.446561 2.446398 1.557862 1.557975 2.979077 2.972229 0.000000 2.735137 4.920709 2.601644 4.381416 1.540375 2.962339 1.554895 2.982310 2.549163 0.000000 3.403606 5.317197 2.454106 4.291539 1.559450 2.969330 2.982402 1.552257 2.540088 2.553356 0.000000 4.920687 2.735393 4.381451 2.601736 2.962183 1.540443 1.554880 2.982307 2.549156 2.544517 3.602340 0.000000 5.317120 3.403886 4.291589 2.454139 2.969251 1.559357 2.982421 1.552261 2.540064 3.602349 2.537688 2.553382 0.000000 4.923163 4.923537 4.373607 4.373697 2.949600 2.949654 1.553937 1.552150 3.586643 2.539647 2.537884 2.539664 2.537932 0.000000 4.869663 4.869963 4.764723 4.764819 3.474578 3.474687 1.106731 3.500522 3.980964 2.184714 3.982995 2.184733 3.983037 2.188707 0.000000 5.535935 5.536286 4.623679 4.623739 3.485963 3.485957 3.505779 1.107091 3.968092 3.984992 2.178447 3.985011 2.178486 2.194718 4.352286 0.000000 3.761898 3.761600 2.627818 2.627594 2.205605 2.205646 3.981871 3.354516 1.105237 3.512899 2.775769 3.512891 2.775727 4.325916 5.027408 4.163900 0.000000 3.355903 3.355287 2.721980 2.721588 2.195827 2.195815 3.369126 3.979111 1.106145 2.791207 3.506343 2.791089 3.506237 4.333263 4.189517 5.019272 1.789682 0.000000 2.693220 6.001674 2.861067 5.436227 2.182135 3.970996 2.204352 3.380923 3.511625 1.106129 2.800943 3.514913 4.352774 2.797596 2.527141 4.203374 4.359681 3.795443 0.000000 2.678417 4.928668 2.857322 4.569407 2.183644 3.364384 2.205912 3.991869 2.798718 1.106372 3.516182 2.801460 4.355455 3.512179 2.529784 5.036842 3.805564 2.584422 1.774929 0.000000 3.757423 5.579074 2.614114 4.412028 2.196816 3.366530 3.987672 2.206318 2.771902 3.509769 1.105901 4.347381 2.790426 3.511580 5.031719 2.527422 2.548007 3.778010 3.799721 4.354077 0.000000 3.377651 6.331363 2.725933 5.360112 2.191586 3.971824 3.371183 2.196918 3.502490 2.791087 1.106149 4.345875 3.505746 2.786179 4.189571 2.520830 3.782538 4.353154 2.582562 3.794274 1.787434 0.000000 4.928714 2.678424 4.569403 2.857302 3.364170 2.183669 2.205932 3.991847 2.798630 2.801458 4.355410 1.106370 3.516158 3.512211 2.529870 5.036840 3.805469 2.584204 3.812961 2.603290 5.068602 5.074354 0.000000 6.001628 2.693691 5.436271 2.861237 3.970867 2.182129 2.204353 3.380959 3.511621 3.514925 4.352794 1.106128 2.801011 2.797662 2.527179 4.203447 4.359678 3.795287 4.374557 3.812947 5.074709 5.074151 1.774930 0.000000 6.331297 3.378150 5.360177 2.726066 3.971767 2.191489 3.371268 2.196925 3.502492 4.345941 3.505747 2.791186 1.106154 2.786286 4.189699 2.520860 3.782498 4.353050 5.074184 5.074447 3.804457 4.360933 3.794339 2.582717 0.000000 5.579092 3.757685 4.412144 2.614195 3.366513 2.196804 3.987711 2.206296 2.771957 4.347417 2.790429 3.509848 1.105908 3.511603 5.031774 2.527394 2.548042 3.777996 5.074697 5.068705 2.586393 3.804462 4.354106 3.799828 1.787380 0.000000 6.002447 4.930739 5.429257 4.557519 3.959601 3.345676 2.195569 2.193608 4.336842 3.507029 3.504493 2.786290 2.785319 1.107661 2.521253 2.527913 5.050042 5.058097 3.806581 4.367503 4.366478 3.795333 3.799304 2.586940 2.575129 3.802060 0.000000 4.930217 6.002796 4.557359 5.429324 3.345658 3.959667 2.195590 2.193608 4.336836 2.786272 2.785249 3.507050 3.504529 1.107660 2.521263 2.527890 5.050033 5.058134 2.586865 3.799258 3.802017 2.574986 4.367546 3.806653 3.795426 4.366473 1.782642 0.000000 1.1010782 0.6143156 0.5330274 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= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6081 LenP2D= 21642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.28D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.137307073623 -648.222549843359 -0.085242769737 -648.387367527883 -0.164817684523 -648.135945241016 0.251422286867 -648.406031073456 -0.270085832440 -648.426331234598 -0.020300161141 -648.426495990863 -0.000164756266 -648.426511067034 -0.000015076171 -648.425474618142 0.001036448893 -648.425474376556 0.000000241586 -648.425474664561 -0.000000288005 -648.425475865179 -0.000001200618 -648.425476008292 -0.000000143113 -648.425476010046 -0.000000001754 -648.425476010740 -0.000000000694 -648.425476010943 -0.000000000203 -648.425476010921 0.000000000023 -648.425476011 17 6.461416709259e+02 -3.473000608614e+03 1.198128448356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.23347613e-04 1.23723792e+00 -8.26590636e-03 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.054133076 0.023670446 0.000229061 0.054256718 0.023773934 0.000247518 0.032381352 -0.033537877 -0.001164336 -0.032442515 -0.033715889 -0.001143806 0.022974456 0.006087629 0.000320153 -0.022997127 0.006235723 0.000976384 -0.000011054 -0.006336002 0.007532296 0.000063305 -0.006134550 -0.007503067 -0.000051108 -0.004927454 -0.000110349 -0.004393912 0.006432720 -0.008621128 -0.002812034 0.007721513 0.009594885 0.004317304 0.006718086 -0.008845649 0.002798291 0.007431726 0.009335885 0.000004724 0.004223336 0.000020964 -0.000008017 0.003124854 -0.006090237 0.000000436 0.002937786 0.006133563 0.000009072 -0.001467843 0.004498755 -0.000007918 -0.001360286 -0.004585302 -0.005946860 0.000821523 0.003369218 0.000552922 -0.005462733 -0.004327113 0.000442891 -0.005624749 0.004060045 -0.006017771 0.000582732 -0.003531397 -0.000565052 -0.005448139 -0.004324739 0.005970708 0.000828765 0.003366435 0.006028167 0.000577581 -0.003529397 -0.000422775 -0.005606239 0.004014754 0.005635408 0.004230523 0.000055299 -0.005626535 0.004222884 0.000021305 0.054256718 0.012883592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -648.440797255785 -648.440978316000 -0.000181060215 -648.440964028134 0.000014287866 -648.440989641834 -0.000025613700 -648.440991528070 -0.000001886235 -648.441002710026 -0.000011181957 -648.441002840869 -0.000000130842 -648.441002840971 -0.000000000102 -648.441002841044 -0.000000000073 -648.441002841072 -0.000000000028 -648.441002841067 0.000000000005 -648.441002841 11 6.453837777997e+02 -3.446767267965e+03 1.185541567150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 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 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 -18.822036 -18.822019 -14.105843 -14.105828 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0.536167 0.572802 0.583995 0.624300 0.628380 0.665650 0.667955 0.683772 0.693548 0.699336 0.712717 0.737675 0.760625 0.808869 0.828448 0.842908 0.847416 0.881068 0.898743 0.920811 0.925836 0.926273 1.024014 1.029347 1.040589 1.049564 1.111953 1.126485 1.148593 1.155681 1.175021 1.191155 1.192631 1.205549 1.218057 1.231623 1.328221 1.361198 1.380243 1.413428 1.450891 1.473659 1.481696 1.608381 1.616016 22.414025 22.569937 22.571835 22.581461 22.648713 22.654900 22.655425 22.668620 22.679723 22.680518 31.415309 31.424112 41.434750 41.448787 29.116856 29.116868 22.046820 22.046857 15.956032 15.957165 15.958907 15.955960 15.958975 15.956170 15.956957 15.955965 15.956694 15.957297 2.620951 2.624994 1.347655 1.719285 1.532725 1.393696 1.809113 2.100983 1.469978 1.568828 1.329602 1.486975 2.133980 1.207151 1.885976 1.254488 1.151805 1.099403 1.505947 1.378609 1.446588 1.471760 1.484157 1.428350 1.146594 1.654485 1.763298 1.614622 1.364450 1.353619 1.354815 1.401115 1.525637 1.496382 1.453552 1.404322 2.399415 2.409060 2.503596 2.526765 1.337122 1.474550 1.122131 1.097061 1.497443 1.237674 1.494424 1.223885 1.224202 1.322830 1.758186 1.813239 1.876464 1.409345 1.524218 1.518518 1.455810 1.330953 1.702974 1.496834 1.409592 2.367699 1.568653 1.510341 1.576504 1.733068 1.696071 1.622559 1.538982 1.536343 0.994110 1.316034 1.311093 1.494227 2.041992 2.146108 2.049656 2.272265 2.582591 1.729606 2.537709 2.348492 1.953136 2.383217 2.602795 2.162355 2.132005 2.088897 2.146256 2.228696 2.145765 2.211099 2.359105 2.435962 2.148320 2.276490 2.373286 2.087263 1.943804 2.287006 2.116849 2.049983 1.957279 2.277420 1.858667 1.613239 2.037462 1.857678 2.913616 2.166979 2.460807 2.187971 2.568136 2.408385 3.138310 3.142896 3.136549 3.148125 3.174382 3.182019 3.129228 2.865943 2.802221 2.794317 2.856846 2.910932 2.751334 2.762497 2.799482 2.805370 2.820268 3.585693 2.945901 3.194867 3.609016 3.240389 3.464175 3.443188 4.960036 4.622604 57.428004 57.418734 57.418807 57.418202 57.349797 57.402792 57.403971 57.387397 57.384893 57.394083 80.066333 80.067752 105.848035 105.846800 6.453837777997D+02 PT3611.600S 2017-05-13T17:48:07.000+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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.162269 -0.162256 0.026190 0.026169 0.240965 0.241000 -0.105424 -0.105889 -0.624601 -0.538282 -0.541498 -0.538613 -0.541084 -0.457284 0.228594 0.228660 0.242174 0.242123 0.244626 0.223055 0.223770 0.245866 0.223062 0.244690 0.245785 0.223702 0.213390 0.213378 0.00000 -9.95462 -9.92735 -9.92649 -9.92190 -9.91856 -9.91855 -9.90842 -9.90841 -9.90809 -1.05248 -1.05228 -0.82751 -0.75542 -0.73882 -0.72007 -0.63675 -0.63155 -0.62834 -0.62510 -0.55041 -0.53366 -0.50225 -0.48914 -0.44249 -0.43093 -0.42807 -0.42701 -0.42643 -0.40634 -0.40301 -0.39897 -0.38958 -0.37681 -0.36979 -0.35969 -0.35213 -0.34729 -0.31908 -0.31900 -0.30978 -0.30647 -0.30147 -0.29248 -0.28544 -0.26827 -0.18624 -0.18187 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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 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 -18.82204 -18.82202 -14.10584 -14.10583 -9.95463 -9.95462 -9.92735 -9.92649 -9.92190 -9.91856 -9.91855 -9.90842 -9.90841 -9.90809 -1.05248 -1.05228 -0.82751 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13276 0.85885 0.99778 0.91930 1.07589 1.14611 1.05569 0.31429 0.39850 0.27562 1.13276 0.85885 0.99778 0.91931 1.07576 1.14616 1.05573 0.31428 0.39854 0.27566 1.16048 0.82945 0.95324 0.90517 0.82981 0.88315 0.95831 0.09397 0.23931 0.14096 1.16048 0.82945 0.95323 0.90516 0.82975 0.88317 0.95839 0.09396 0.23930 0.14098 1.17444 0.81379 0.73889 0.52023 0.81306 0.83991 0.89057 -0.01383 0.00187 0.00759 1.17444 0.81379 0.73890 0.52020 0.81306 0.83991 0.89058 -0.01378 0.00186 0.00764 1.17433 0.81413 0.71885 0.59761 0.84362 0.86906 0.89639 0.00814 0.06250 0.10910 1.17433 0.81415 0.72069 0.58973 0.84321 0.86670 0.90053 0.00618 0.05971 0.11423 1.17429 0.81411 0.72219 0.67467 0.82238 0.88868 0.94985 0.08134 0.13640 0.32662 1.17426 0.81417 0.71944 0.65884 0.89659 0.89071 0.88524 0.15050 0.17094 0.14875 1.17429 0.81415 0.72201 0.66581 0.89701 0.88797 0.87482 0.16098 0.17147 0.14647 1.17426 0.81417 0.71944 0.65885 0.89658 0.89072 0.88523 0.15048 0.17093 0.14874 1.17429 0.81415 0.72201 0.66580 0.89701 0.88799 0.87485 0.16096 0.17147 0.14646 1.17429 0.81420 0.72010 0.65890 0.92435 0.88317 0.85151 0.22002 0.15047 0.05095 0.51745 0.26520 0.51650 0.25901 0.50903 0.23403 0.51251 0.24034 0.51148 0.26063 0.51117 0.26227 0.51178 0.25703 0.51349 0.26031 0.51117 0.26228 0.51148 0.26064 0.51349 0.26032 0.51177 0.25704 0.51405 0.28024 0.51405 0.28024 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.174801 -0.174848 0.006146 0.006124 0.213461 0.213403 -0.093722 -0.089456 -0.590530 -0.509437 -0.514990 -0.509382 -0.514985 -0.447969 0.217350 0.224489 0.256941 0.247151 0.227889 0.226554 0.231191 0.226197 0.226547 0.227878 0.226193 0.231186 0.205710 0.205708 0.00000 -2.84517610e-04 1.49929452e+00 3.24457900e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0007 3.8108 0.8247 3.8990 -103.3725 -84.7039 -80.2606 0.0016 -0.0007 0.8531 -13.9268 4.7418 9.1851 0.0016 -0.0007 0.8531 -0.0061 7.4059 11.2837 -0.0039 48.2558 19.0043 -0.0004 1.6227 0.0486 0.0006 -1855.2835 -843.7710 -552.3769 0.0369 -0.0324 0.0224 -18.1983 -0.0273 -26.1161 -464.8398 -383.4884 -229.6046 -20.2024 -0.0073 0.0067 0 -648.4410028 5.962E-9 1.064E-4 -10.3542658,3.5253812,6.8288845,0.001155,-0.0005133,0.6342614 C01 [X(C10H14N2O2)] -0.0002845 1.4992945 0.3244579 @ 0.000193772 -0.000000529 0.000203744 -0.000223674 0.000006669 0.000220686 -0.000276123 -0.000120713 -0.000225883 0.000319522 -0.000123468 -0.000235448 0.000139901 0.000275722 0.000123308 -0.000208687 0.000260744 0.000071790 -0.000007624 0.000055732 0.000026611 -0.000003321 0.000145777 0.000026398 0.000023454 -0.000066565 -0.000028602 -0.000076915 -0.000102395 0.000112000 -0.000035425 -0.000116203 -0.000212693 0.000105078 -0.000116871 0.000139005 0.000052036 -0.000088724 -0.000179063 0.000007389 -0.000062465 0.000018572 0.000002980 -0.000005263 -0.000016353 0.000003631 -0.000008564 0.000003679 -0.000003082 0.000004952 0.000009702 -0.000006760 -0.000007838 0.000000418 -0.000013633 0.000000198 -0.000029610 -0.000002803 -0.000014427 -0.000054739 -0.000011922 0.000002642 0.000038129 -0.000021181 0.000024155 0.000034510 0.000000913 -0.000012370 -0.000056061 0.000014484 0.000004834 -0.000034118 0.000018616 0.000028466 0.000033347 0.000009612 -0.000002298 0.000030667 0.000021952 0.000019990 -0.000009108 -0.000022191 0.000018814 -0.000010889 180.11919999999992 AuxInfo=1/0/N:14,10,12,11,13,9,7,8,5,6,3,4,1,2/E:(2,3,4,5)(7,8)(9,10)(11,12)(13,14)/CRV:11.2,12.2,13.1,14.1/rA:28O1O1N2N2CCCCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000047918 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:14,10,12,11,13,9,7,8,5,6,3,4,1,2/E:(2,3,4,5)(7,8)(9,10)(11,12)(13,14)/CRV:11.2,12.2,13.1,14.1/rA:28O1O1N2N2CCCCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6748.inp" -scrdir="/scratch/" chk=000047918-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 000047918 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000649 0.000196 0.004351 0.001250 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.442197e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 967.4009380008 168 392 168 52 52 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 28 28 28 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 0 180.11919999999992 AuxInfo=1/0/N:14,10,12,11,13,9,7,8,5,6,3,4,1,2/E:(2,3,4,5)(7,8)(9,10)(11,12)(13,14)/CRV:11.2,12.2,13.1,14.1/rA:28O1O1N2N2CCCCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.575548 0.000000 1.271712 5.808077 0.000000 5.808153 1.271752 4.884292 0.000000 2.359619 4.702247 1.531130 3.825233 0.000000 4.702482 2.359632 3.825471 1.531028 2.516049 0.000000 4.267913 4.268135 3.927682 3.927725 2.511598 2.511693 0.000000 4.719859 4.720118 3.830640 3.830655 2.522510 2.522511 2.538171 0.000000 3.385795 3.385574 2.446561 2.446397 1.557862 1.557975 2.979076 2.972229 0.000000 2.735138 4.920709 2.601644 4.381416 1.540375 2.962339 1.554894 2.982309 2.549163 0.000000 3.403606 5.317197 2.454106 4.291539 1.559451 2.969330 2.982402 1.552256 2.540088 2.553356 0.000000 4.920687 2.735392 4.381450 2.601737 2.962183 1.540443 1.554880 2.982307 2.549155 2.544517 3.602339 0.000000 5.317120 3.403885 4.291589 2.454139 2.969252 1.559357 2.982421 1.552261 2.540063 3.602349 2.537688 2.553382 0.000000 4.923163 4.923537 4.373607 4.373696 2.949600 2.949653 1.553937 1.552150 3.586642 2.539647 2.537884 2.539664 2.537931 0.000000 4.869663 4.869962 4.764723 4.764819 3.474578 3.474687 1.106731 3.500522 3.980964 2.184714 3.982995 2.184732 3.983037 2.188708 0.000000 5.535935 5.536286 4.623678 4.623739 3.485964 3.485957 3.505779 1.107091 3.968092 3.984992 2.178447 3.985011 2.178486 2.194718 4.352286 0.000000 3.761898 3.761601 2.627818 2.627595 2.205605 2.205647 3.981871 3.354516 1.105238 3.512899 2.775769 3.512891 2.775728 4.325916 5.027408 4.163900 0.000000 3.355903 3.355287 2.721980 2.721588 2.195826 2.195815 3.369126 3.979111 1.106144 2.791206 3.506342 2.791089 3.506237 4.333262 4.189517 5.019271 1.789682 0.000000 2.693221 6.001673 2.861067 5.436227 2.182135 3.970996 2.204352 3.380923 3.511625 1.106128 2.800943 3.514913 4.352774 2.797596 2.527141 4.203374 4.359681 3.795443 0.000000 2.678416 4.928668 2.857322 4.569407 2.183644 3.364385 2.205912 3.991870 2.798718 1.106373 3.516183 2.801461 4.355455 3.512180 2.529785 5.036843 3.805565 2.584422 1.774929 0.000000 3.757423 5.579074 2.614114 4.412028 2.196817 3.366530 3.987672 2.206318 2.771902 3.509769 1.105902 4.347381 2.790426 3.511580 5.031719 2.527422 2.548007 3.778010 3.799721 4.354078 0.000000 3.377651 6.331363 2.725932 5.360112 2.191586 3.971824 3.371183 2.196919 3.502490 2.791087 1.106149 4.345875 3.505746 2.786179 4.189571 2.520831 3.782538 4.353154 2.582562 3.794274 1.787434 0.000000 4.928713 2.678423 4.569403 2.857302 3.364169 2.183669 2.205932 3.991847 2.798629 2.801458 4.355410 1.106371 3.516158 3.512211 2.529870 5.036840 3.805469 2.584204 3.812960 2.603290 5.068602 5.074354 0.000000 6.001628 2.693691 5.436271 2.861237 3.970866 2.182129 2.204353 3.380959 3.511620 3.514924 4.352794 1.106128 2.801011 2.797662 2.527178 4.203448 4.359679 3.795287 4.374556 3.812947 5.074709 5.074151 1.774930 0.000000 6.331298 3.378150 5.360177 2.726066 3.971767 2.191489 3.371268 2.196925 3.502491 4.345941 3.505748 2.791186 1.106153 2.786285 4.189699 2.520861 3.782498 4.353050 5.074183 5.074447 3.804457 4.360934 3.794340 2.582717 0.000000 5.579092 3.757685 4.412144 2.614195 3.366513 2.196804 3.987712 2.206296 2.771957 4.347417 2.790429 3.509849 1.105909 3.511603 5.031775 2.527394 2.548042 3.777995 5.074697 5.068706 2.586393 3.804462 4.354106 3.799829 1.787381 0.000000 6.002447 4.930739 5.429256 4.557519 3.959601 3.345675 2.195570 2.193608 4.336842 3.507029 3.504492 2.786290 2.785319 1.107661 2.521253 2.527913 5.050043 5.058097 3.806581 4.367503 4.366478 3.795333 3.799304 2.586940 2.575129 3.802060 0.000000 4.930218 6.002796 4.557358 5.429324 3.345658 3.959667 2.195590 2.193607 4.336835 2.786271 2.785248 3.507049 3.504529 1.107661 2.521263 2.527890 5.050033 5.058133 2.586865 3.799258 3.802017 2.574986 4.367547 3.806652 3.795426 4.366474 1.782642 0.000000 C10H14N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:14,10,12,11,13,9,7,8,5,6,3,4,1,2/E:(2,3,4,5)(7,8)(9,10)(11,12)(13,14)/CRV:11.2,12.2,13.1,14.1/rA:28O1O1N2N2CCCCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1010783 0.6143156 0.5330274 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= 6328 NPrTT= 32214 LenC2= 6081 LenP2D= 21642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.28D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.151753634291 -648.236050245157 -0.084296610866 -648.381010678915 -0.144960433758 -647.712434830609 0.668575848307 -648.368674574592 -0.656239743983 -648.439635139289 -0.070960564697 -648.440423083258 -0.000787943969 -648.440499551540 -0.000076468282 -648.440500154337 -0.000000602797 -648.441362940982 -0.000862786646 -648.441364888214 -0.000001947231 -648.441363552612 0.000001335601 -648.441365103276 -0.000001550664 -648.441365136001 -0.000000032725 -648.441365142344 -0.000000006343 -648.441365143030 -0.000000000686 -648.441365143085 -0.000000000054 -648.441365143110 -0.000000000026 -648.441365143131 -0.000000000021 -648.441365143 19 6.453820105651e+02 -3.446765387025e+03 1.185541073316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191804. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 1.30D+03 2.60D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 2.69D+02 3.22D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 1.42D+00 1.34D-01. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 1.42D-03 4.72D-03. 54 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 1.53D-07 3.38D-05. 4 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 1.37D-11 3.73D-07. 3 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 1.54D-15 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 397 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.674 -0.001 112.143 -0.001 -2.747 105.696 416.368 -0.002 193.693 -0.002 -12.850 199.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1508.100S 2017-05-13T17:54:31.000+02:00 -18.82205 -18.82203 -14.10585 -14.10584 -9.95465 -9.95464 -9.92738 -9.92650 -9.92193 -9.91859 -9.91858 -9.90844 -9.90843 -9.90810 -1.05249 -1.05228 -0.82755 -0.75542 -0.73882 -0.72008 -0.63676 -0.63155 -0.62833 -0.62510 -0.55042 -0.53366 -0.50225 -0.48917 -0.44249 -0.43094 -0.42808 -0.42703 -0.42644 -0.40635 -0.40301 -0.39897 -0.38959 -0.37681 -0.36980 -0.35969 -0.35213 -0.34729 -0.31907 -0.31900 -0.30978 -0.30646 -0.30147 -0.29247 -0.28543 -0.26827 -0.18624 -0.18187 -0.14906 -0.13875 0.04814 0.07935 0.08240 0.08465 0.09538 0.09657 0.11718 0.11871 0.11980 0.12123 0.13083 0.13783 0.14510 0.15228 0.16065 0.16286 0.17091 0.17138 0.17632 0.18352 0.18576 0.18789 0.21195 0.21285 0.22019 0.23458 0.24169 0.24662 0.25435 0.25723 0.27068 0.27945 0.30664 0.32406 0.33474 0.33557 0.34224 0.35403 0.36419 0.37323 0.37775 0.39804 0.41471 0.43134 0.43656 0.44553 0.46715 0.47755 0.48069 0.48462 0.49643 0.51005 0.51012 0.51244 0.51399 0.53606 0.57278 0.58393 0.62429 0.62838 0.66564 0.66792 0.68371 0.69338 0.69929 0.71268 0.73767 0.76062 0.80881 0.82835 0.84285 0.84736 0.88105 0.89871 0.92074 0.92580 0.92620 1.02400 1.02929 1.04057 1.04956 1.11189 1.12646 1.14859 1.15568 1.17498 1.19115 1.19262 1.20555 1.21799 1.23158 1.32821 1.36121 1.38023 1.41343 1.45089 1.47366 1.48170 1.60839 1.61603 22.41401 22.56993 22.57182 22.58145 22.64870 22.65489 22.65542 22.66861 22.67971 22.68051 31.41530 31.42410 41.43474 41.44878 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.174800 -0.174848 0.006249 0.006226 0.212824 0.212768 -0.093801 -0.090518 -0.590088 -0.509604 -0.514426 -0.509550 -0.514422 -0.447404 0.217354 0.224578 0.256949 0.247055 0.228024 0.226636 0.231246 0.226197 0.226629 0.228012 0.226194 0.231242 0.205640 0.205637 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 O O N N C C C C C C C C C C -0.174800 -0.174848 0.006249 0.006226 0.212824 0.212768 0.123553 0.134060 -0.086083 -0.054944 -0.056983 -0.054908 -0.056987 -0.036127 0.00000 3.26780986e-04 1.53398689e+00 1.65819611e-02 1.69673859e+02 -6.06481337e-04 1.12143308e+02 -6.72611860e-04 -2.74650124e+00 1.05696410e+02 -0.0005 0.0006 0.0007 14.0769 33.2623 40.0870 55.5106 85.6897 177.2608 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.4678 84.3956 177.2097 193.5433 254.6517 280.5921 309.0423 314.1784 352.3029 365.3655 387.0796 391.6412 415.3183 423.0166 455.6437 480.0722 641.8537 646.4274 665.2061 705.8379 741.3062 784.3699 817.9217 842.2906 846.0834 871.9354 880.0750 888.4845 945.6512 952.2815 960.6070 979.4992 980.2228 1020.9814 1047.6274 1054.5443 1054.6489 1099.5063 1106.5688 1108.3421 1127.8339 1165.4414 1230.3836 1237.4318 1261.5901 1261.7991 1280.0285 1285.5632 1288.1115 1288.1765 1312.5719 1312.8868 1323.1915 1333.0140 1349.3368 1349.4374 1394.5775 1403.9867 1451.0430 1454.1276 1460.7996 1463.2620 1468.0719 1484.7285 2975.2743 2988.2545 2991.4839 2992.6393 2995.3749 2998.5658 3009.1461 3017.6238 3034.6157 3050.7925 3053.7409 3056.7871 3059.7457 3066.7686 13.1155 7.4711 6.0469 3.7710 2.9322 5.6898 3.0456 3.2874 4.3031 3.0389 4.2994 4.7451 3.1284 1.8208 1.8848 1.9811 4.4012 4.5702 6.7204 6.1383 3.8388 4.1117 3.4051 2.7662 4.9701 1.5915 1.5524 1.5758 2.1625 2.3951 2.4554 1.9889 2.1493 1.8669 3.1439 1.6801 2.5501 1.0248 1.4588 1.1407 1.7127 1.0721 1.7900 1.8052 2.1356 1.5565 1.5520 1.5524 1.9286 1.7736 1.5185 1.6983 1.4813 1.4893 1.6304 1.6103 5.9645 8.9158 1.0813 1.0811 1.0902 1.0875 1.0947 1.0927 1.0620 1.0655 1.0636 1.0588 1.0600 1.0605 1.0787 1.0814 1.1032 1.1026 1.1027 1.1035 1.1034 1.1034 0.0238 0.0314 0.1119 0.0832 0.1120 0.2639 0.1714 0.1912 0.3147 0.2390 0.3795 0.4288 0.3179 0.1920 0.2306 0.2690 1.0683 1.1252 1.7521 1.8018 1.2429 1.4904 1.3422 1.1563 2.0962 0.7129 0.7084 0.7329 1.1394 1.2797 1.3349 1.1243 1.2167 1.1466 2.0330 1.1008 1.6712 0.7299 1.0525 0.8256 1.2836 0.8579 1.5966 1.6286 2.0026 1.4600 1.4983 1.5116 1.8854 1.7340 1.5414 1.7247 1.5281 1.5592 1.7489 1.7276 6.8346 10.3546 1.3413 1.3468 1.3707 1.3720 1.3901 1.4192 5.5392 5.6057 5.6078 5.5871 5.6034 5.6182 5.7549 5.8019 5.9856 6.0462 6.0585 6.0750 6.0863 6.1145 0.9321 0.0611 4.9194 0.0048 0.4661 8.0698 0.5230 0.4948 0.8200 0.1830 0.1556 0.9387 0.3663 0.0470 0.2733 0.9224 0.3481 2.7912 16.3613 5.4693 7.4916 1.7321 12.1197 7.4703 119.6376 1.0111 1.7637 0.2896 0.6270 37.7155 8.8240 1.1823 3.0324 0.0822 0.2407 0.9535 1.2828 1.2545 14.1364 4.3488 4.5388 1.8318 0.6146 3.2536 1.0090 12.6655 5.0021 16.6205 1.2630 6.6833 0.8184 5.1062 30.4899 5.3041 0.5904 0.8038 341.5128 57.0091 0.1423 0.0767 21.3049 20.2138 14.1550 0.4586 23.5090 3.5325 3.9889 3.3922 35.5792 24.9416 99.8169 50.2249 20.0020 5.2620 15.0714 26.0694 39.9962 22.7982 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.35 0.46 -0.17 -0.35 0.45 -0.16 0.05 -0.03 0.02 -0.05 -0.03 0.02 0.00 -0.12 0.05 0.00 -0.11 0.05 0.00 -0.09 0.03 0.00 -0.11 0.03 0.00 -0.11 0.05 0.01 -0.08 0.03 0.00 -0.11 0.03 -0.01 -0.08 0.03 0.00 -0.11 0.03 0.00 -0.10 0.02 0.00 -0.08 0.02 0.00 -0.12 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