Gaussian 09 GINC-KIMIK2022 CBGUSER 000069518 EM64L-G09RevD.01 3-Jun-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 252.18339999999984 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13343.inp" -scrdir="/scratch/" chk=000069518.chk nprocshared=4 mem=7GB #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 000069518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 7 8 5 7 25 6 8 26 6 21 22 23 24 9 10 11 13 12 14 15 27 16 28 17 29 18 30 19 31 20 32 19 33 20 34 35 36 1.2438 1.2281 1.4453 1.3999 1.0142 1.4435 1.3868 1.014 1.5231 1.0948 1.0952 1.095 1.0948 1.4541 1.4856 1.395 1.3948 1.3793 1.3794 1.395 1.0869 1.395 1.0858 1.3949 1.086 1.3948 1.085 1.3947 1.0861 1.3948 1.0861 1.395 1.0861 1.3948 1.0862 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 3 3 3 6 6 21 4 4 4 5 5 23 1 1 3 2 2 4 7 7 11 8 8 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 25 25 8 26 26 6 21 22 21 22 22 5 23 24 23 24 24 3 9 9 4 10 10 11 13 13 12 14 14 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 19 33 33 20 34 34 17 35 35 18 36 36 123.5687 116.1442 120.1997 122.4611 116.3932 121.0199 110.3642 109.3358 107.3207 110.0766 111.245 108.4258 109.6353 107.4325 109.6499 111.2391 110.2456 108.5816 122.4722 120.5204 116.9981 124.8492 119.2381 115.9028 120.0014 120.002 119.9966 118.8801 118.8611 122.2588 119.9978 121.1556 118.8461 118.8769 122.0484 119.0739 120.0066 122.4392 117.5236 118.8654 123.4668 117.6284 120.0 120.0135 119.9865 119.9911 120.0168 119.9921 119.9967 120.0364 119.9653 120.0074 120.0287 119.9619 120.0022 120.0038 119.994 120.0005 120.0014 119.9981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 25 25 25 5 5 25 25 8 8 8 26 26 26 6 6 26 26 3 3 3 21 21 21 22 22 22 1 1 3 3 2 2 4 4 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 9 9 27 27 10 10 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 6 21 22 6 21 22 1 9 1 9 5 23 24 5 23 24 2 10 2 10 4 23 24 4 23 24 4 23 24 11 13 11 13 12 14 12 14 15 27 15 27 17 29 17 29 16 28 16 28 18 30 18 30 19 31 19 31 20 32 20 32 19 33 19 33 20 34 20 34 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 36 -89.9984 31.2197 148.627 93.4037 -145.3782 -27.9709 -0.0023 -178.896 176.4638 -2.4298 -90.0059 148.9851 31.1603 94.0351 -26.9739 -144.7986 0.0019 -178.8424 175.7776 -3.0667 -60.3391 58.3413 178.8547 178.8845 -62.4351 58.0783 58.6755 177.3559 -62.1307 -25.9319 154.0857 152.9846 -26.9978 -25.9245 154.0812 152.9886 -27.0057 -179.9886 -0.2582 -0.0062 179.7242 179.9931 -2.0673 0.0107 177.9503 -179.9837 -0.3148 0.0104 179.6793 179.9882 -2.3523 -0.0059 177.6536 0.0016 179.9603 -179.735 0.2237 -0.0124 179.9482 -179.6914 0.2693 -0.0107 179.5412 -178.0499 1.502 0.0034 179.4818 -177.7928 1.6855 -0.0016 -179.9067 -179.9603 0.1346 0.0103 -179.8929 -179.9503 0.1464 0.0062 179.9113 -179.5461 0.3591 -0.0058 179.8975 -179.4845 0.4188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 9902 LenP2D= 31574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.18D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00215 0.00313 0.00626 0.01111 0.01259 0.01385 0.01676 0.01818 0.01909 0.02003 0.02143 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02161 0.02162 0.02193 0.02207 0.02249 0.02301 0.02358 0.04305 0.04335 0.04722 0.04873 0.05642 0.05679 0.09520 0.09530 0.12914 0.12949 0.14208 0.15684 0.15804 0.15958 0.15982 0.15999 0.16000 0.16000 0.16001 0.16005 0.16006 0.16093 0.21724 0.21985 0.21999 0.22009 0.22021 0.22032 0.22072 0.22968 0.23296 0.23601 0.24592 0.24726 0.24855 0.25125 0.25777 0.29638 0.30782 0.33727 0.34229 0.34266 0.34367 0.34574 0.35184 0.35255 0.35263 0.35267 0.35270 0.35272 0.35290 0.35303 0.35401 0.35742 0.38708 0.38988 0.40326 0.42217 0.42471 0.42617 0.43416 0.45295 0.45390 0.45755 0.46121 0.46472 0.46485 0.46493 0.46719 0.47139 0.47718 0.49140 0.50890 0.84784 0.87010 RFO step: Lambda=-6.66663442D-09. 1 2 0.00089355 0.00000048 0.00000029 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.41040 2.41041 2.77942 2.61466 1.92634 2.77935 2.61471 1.92636 2.92877 2.09001 2.08223 2.08220 2.09001 2.85190 2.85179 2.68013 2.68395 2.68008 2.68397 2.66470 2.06911 2.66473 2.06911 2.66920 2.07349 2.66917 2.07348 2.67446 2.07010 2.67446 2.07009 2.67252 2.07030 2.67253 2.07031 2.07047 2.07047 2.12085 2.06857 2.09183 2.12087 2.06877 2.09157 1.97604 1.90638 1.89471 1.87717 1.90547 1.90306 1.97595 1.89482 1.90633 1.90551 1.87709 1.90313 2.11598 2.12631 2.04086 2.11612 2.12648 2.04054 2.04716 2.15592 2.07987 2.04759 2.15538 2.07997 2.10293 2.05884 2.12140 2.10285 2.05901 2.12131 2.09998 2.11116 2.07149 2.09994 2.11087 2.07182 2.09623 2.09233 2.09462 2.09624 2.09232 2.09462 2.09684 2.09131 2.09500 2.09682 2.09135 2.09498 2.09033 2.09773 2.09509 2.09036 2.09770 2.09510 -1.23662 0.85453 2.92769 1.97185 -2.22018 -0.14702 -0.02185 3.12935 3.05198 -0.08000 -1.23775 2.92650 0.85321 1.97148 -0.14746 -2.22074 -0.02195 3.12928 3.05114 -0.08082 -1.00782 1.10509 -3.11543 -3.11560 -1.00269 1.05998 1.10498 -3.06529 -1.00262 -0.32609 2.79171 2.80584 -0.35955 -0.33012 2.78747 2.80177 -0.36382 3.13972 0.00429 0.02085 -3.11459 -3.13408 -0.02869 -0.01670 3.08869 3.13977 0.00437 0.02110 -3.11431 -3.13404 -0.02885 -0.01687 3.08832 -0.00952 3.13403 3.12570 -0.01394 -0.00965 3.13392 3.12552 -0.01409 0.00125 3.13450 -3.10496 0.02829 0.00123 3.13442 -3.10477 0.02842 -0.00617 -3.13915 3.13347 0.00048 -0.00622 -3.13911 3.13339 0.00050 0.01027 -3.13991 -3.12296 0.01004 0.01040 -3.13988 -3.12277 0.01013 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00007 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00003 0.00006 -0.00002 -0.00002 0.00008 0.00001 -0.00001 -0.00005 -0.00001 -0.00003 0.00009 -0.00002 0.00001 -0.00001 -0.00003 -0.00003 0.00004 -0.00001 -0.00003 0.00005 -0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00007 0.00009 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00019 0.00019 0.00016 -0.00005 -0.00005 -0.00009 -0.00002 -0.00005 0.00022 0.00020 0.00035 0.00032 0.00037 0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00033 0.00033 -0.00009 -0.00007 -0.00014 -0.00012 -0.00010 -0.00017 -0.00006 -0.00004 -0.00010 -0.00028 -0.00027 -0.00025 -0.00025 0.00030 0.00034 0.00030 0.00034 0.00002 0.00003 0.00002 0.00003 0.00000 0.00003 0.00001 0.00003 0.00003 0.00004 -0.00001 0.00000 -0.00002 0.00004 0.00002 0.00008 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00005 -0.00003 -0.00002 0.00000 -0.00008 -0.00006 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00002 -0.00003 -0.00002 0.00000 0.00003 0.00004 -0.00002 0.00001 -0.00003 -0.00001 0.00003 0.00004 -0.00004 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 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0.00001 0.00002 0.00001 0.00008 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00005 0.00007 -0.00005 0.00000 0.00005 -0.00001 -0.00001 -0.00002 0.00004 -0.00005 0.00009 -0.00005 0.00000 0.00002 0.00001 -0.00008 0.00002 0.00001 -0.00004 0.00004 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00011 0.00013 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00004 0.00004 0.00000 0.00006 -0.00007 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00013 0.00013 0.00005 0.00003 0.00004 -0.00004 -0.00003 -0.00003 0.00007 0.00007 0.00041 0.00036 0.00048 0.00007 0.00002 0.00014 0.00002 0.00006 0.00037 0.00040 -0.00007 -0.00006 -0.00013 -0.00008 -0.00007 -0.00014 -0.00002 -0.00001 -0.00009 -0.00048 -0.00049 -0.00048 -0.00049 0.00074 0.00085 0.00070 0.00081 -0.00001 0.00004 0.00001 0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00005 0.00007 -0.00005 -0.00004 -0.00008 0.00000 0.00003 0.00011 0.00003 0.00000 -0.00002 -0.00005 0.00005 0.00002 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00008 -0.00007 -0.00005 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00003 0.00000 0.00005 0.00002 -0.00001 0.00000 -0.00002 -0.00001 2.41041 2.41038 2.77940 2.61464 1.92635 2.77936 2.61468 1.92636 2.92872 2.09002 2.08224 2.08221 2.09002 2.85191 2.85187 2.68013 2.68396 2.68010 2.68396 2.66471 2.06911 2.66473 2.06912 2.66919 2.07350 2.66917 2.07350 2.67445 2.07010 2.67445 2.07010 2.67253 2.07030 2.67254 2.07031 2.07047 2.07047 2.12091 2.06857 2.09178 2.12095 2.06872 2.09156 1.97609 1.90637 1.89470 1.87715 1.90551 1.90301 1.97604 1.89477 1.90632 1.90553 1.87711 1.90306 2.11600 2.12632 2.04082 2.11616 2.12645 2.04053 2.04718 2.15590 2.07987 2.04748 2.15552 2.07994 2.10293 2.05886 2.12138 2.10287 2.05897 2.12132 2.09998 2.11112 2.07153 2.09994 2.11093 2.07175 2.09623 2.09231 2.09464 2.09623 2.09230 2.09465 2.09684 2.09131 2.09500 2.09683 2.09133 2.09499 2.09032 2.09774 2.09509 2.09035 2.09772 2.09509 -1.23650 0.85466 2.92775 1.97188 -2.22014 -0.14706 -0.02188 3.12932 3.05205 -0.07993 -1.23734 2.92686 0.85369 1.97155 -0.14744 -2.22060 -0.02193 3.12934 3.05150 -0.08041 -1.00789 1.10503 -3.11556 -3.11568 -1.00276 1.05984 1.10496 -3.06531 -1.00271 -0.32657 2.79122 2.80536 -0.36004 -0.32938 2.78832 2.80247 -0.36301 3.13972 0.00433 0.02085 -3.11454 -3.13409 -0.02869 -0.01672 3.08868 3.13982 0.00443 0.02104 -3.11434 -3.13412 -0.02885 -0.01684 3.08844 -0.00949 3.13403 3.12568 -0.01399 -0.00961 3.13394 3.12555 -0.01408 0.00125 3.13448 -3.10496 0.02827 0.00123 3.13443 -3.10485 0.02834 -0.00621 -3.13917 3.13345 0.00050 -0.00624 -3.13913 3.13340 0.00050 0.01030 -3.13991 -3.12291 0.01006 0.01040 -3.13988 -3.12278 0.01013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.004489 0.000894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.641828e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 7 8 5 7 25 6 8 26 6 21 22 23 24 9 10 11 13 12 14 15 27 16 28 17 29 18 30 19 31 20 32 19 33 20 34 35 36 1.2755 1.2755 1.4708 1.3836 1.0194 1.4708 1.3836 1.0194 1.5498 1.106 1.1019 1.1019 1.106 1.5092 1.5091 1.4183 1.4203 1.4182 1.4203 1.4101 1.0949 1.4101 1.0949 1.4125 1.0972 1.4125 1.0972 1.4153 1.0954 1.4153 1.0954 1.4142 1.0956 1.4142 1.0956 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 6 6 8 3 3 3 6 6 21 4 4 4 5 5 23 1 1 3 2 2 4 7 7 11 8 8 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 25 25 8 26 26 6 21 22 21 22 22 5 23 24 23 24 24 3 9 9 4 10 10 11 13 13 12 14 14 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 19 33 33 20 34 34 17 35 35 18 36 36 121.5159 118.5203 119.8531 121.517 118.5318 119.838 113.2186 109.2278 108.5588 107.5536 109.1755 109.0373 113.2134 108.5651 109.2244 109.1778 107.5496 109.0416 121.2367 121.8284 116.9324 121.2447 121.8386 116.9143 117.2935 123.5251 119.1676 117.3183 123.4945 119.1732 120.4892 117.9627 121.5472 120.4845 117.9726 121.5419 120.3201 120.9604 118.6879 120.3177 120.9439 118.7064 120.1051 119.882 120.0128 120.1056 119.8813 120.0129 120.1401 119.8234 120.0348 120.1389 119.8256 120.0337 119.7669 120.1912 120.0401 119.7686 120.1893 120.0402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 25 25 25 5 5 25 25 8 8 8 26 26 26 6 6 26 26 3 3 3 21 21 21 22 22 22 1 1 3 3 2 2 4 4 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 9 9 27 27 10 10 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 6 21 22 6 21 22 1 9 1 9 5 23 24 5 23 24 2 10 2 10 4 23 24 4 23 24 4 23 24 11 13 11 13 12 14 12 14 15 27 15 27 17 29 17 29 16 28 16 28 18 30 18 30 19 31 19 31 20 32 20 32 19 33 19 33 20 34 20 34 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 -70.8534 48.9608 167.7444 112.9788 -127.207 -8.4235 -1.252 179.2984 174.8657 -4.5839 -70.9178 167.676 48.8856 112.9575 -8.4487 -127.2392 -1.2578 179.2945 174.8172 -4.6305 -57.7439 63.317 -178.5007 -178.511 -57.4502 60.7321 63.3107 -175.6284 -57.4461 -18.6836 159.9531 160.7625 -20.6007 -18.9147 159.7103 160.5294 -20.8456 179.8929 0.2456 1.1944 -178.4529 -179.5694 -1.6436 -0.9568 176.969 179.8954 0.2502 1.2087 -178.4365 -179.5675 -1.6529 -0.9667 176.948 -0.5452 179.5668 179.0892 -0.7988 -0.5531 179.5603 179.0793 -0.8073 0.0715 179.5934 -177.9009 1.621 0.0705 179.589 -177.8903 1.6281 -0.3533 -179.8603 179.5346 0.0276 -0.3564 -179.8576 179.5301 0.0288 0.5886 -179.9037 -178.9324 0.5754 0.596 -179.902 -178.9214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.216219 0.000000 2.318732 4.447109 0.000000 4.449583 2.319015 2.857741 0.000000 2.871019 3.509650 1.445276 2.425091 0.000000 3.518488 2.870989 2.437375 1.443461 1.523125 0.000000 1.243835 5.725501 1.399890 3.901929 2.507179 3.310341 0.000000 5.705933 1.228119 3.881741 1.386779 3.273422 2.481036 5.099527 0.000000 2.344903 6.746682 2.433567 4.824119 3.797824 4.549535 1.454100 5.976865 0.000000 6.745762 2.344715 4.816277 2.435208 4.535469 3.797732 5.984348 1.485623 6.593365 0.000000 2.833020 8.072520 3.669888 6.160048 4.929777 5.745197 2.467558 7.342900 1.394966 7.986363 0.000000 8.050069 2.801913 6.130975 3.647460 5.705921 4.902538 7.331502 2.467594 7.969877 1.379328 9.363482 0.000000 3.561114 6.633918 2.845599 4.715835 4.274381 4.863507 2.467399 5.724627 1.394773 6.035998 2.415944 7.392974 0.000000 6.602828 3.536472 4.677048 2.816515 4.816937 4.243405 5.696376 2.467450 6.012907 1.379442 7.383306 2.415889 5.222508 0.000000 4.211605 9.127084 4.815547 7.182364 6.166793 6.947781 3.746690 8.316288 2.416158 8.777829 1.395004 10.147175 2.789737 7.999287 0.000000 9.101485 4.180192 7.148308 4.789864 6.905674 6.137902 8.296747 3.746764 8.756247 2.388922 10.139665 1.394978 7.998182 2.789815 10.781902 0.000000 4.732037 7.883212 4.221132 5.989793 5.656472 6.238298 3.746484 6.929074 2.415976 7.049815 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201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13246 0.85924 0.96952 0.85191 1.21868 1.13225 1.04770 0.40995 0.28739 0.34498 1.13243 0.85926 0.96896 0.84389 1.20943 1.15071 1.05052 0.39838 0.28913 0.33880 1.15914 0.83117 0.82270 0.70048 1.00883 0.99568 1.11604 0.19652 0.19042 0.37312 1.15912 0.83117 0.82285 0.69498 1.01587 0.99809 1.11489 0.19509 0.18877 0.36558 1.17426 0.81424 0.73632 0.60313 0.88794 0.85268 0.92444 0.11654 0.13268 0.14555 1.17425 0.81424 0.73627 0.60425 0.88975 0.85110 0.92567 0.11920 0.12811 0.14759 1.17446 0.81396 0.79231 0.21023 0.84131 0.90513 0.77912 0.11153 0.09084 0.13145 1.17445 0.81398 0.79180 0.20778 0.84418 0.90483 0.78113 0.11014 0.09764 0.12791 1.17428 0.81384 0.76039 0.40254 0.93578 0.91945 0.79396 -0.18863 -0.14175 0.21804 1.17428 0.81383 0.76015 0.40362 0.93861 0.91859 0.79210 -0.18889 -0.13336 0.21527 1.17436 0.81400 0.75573 0.54435 0.92671 0.95744 0.74337 0.08621 0.15335 0.21132 1.17434 0.81399 0.75499 0.54060 0.93239 0.95740 0.74838 0.08341 0.15257 0.21016 1.17433 0.81399 0.75161 0.53480 0.93892 0.93005 0.76956 0.18905 0.02760 0.25130 1.17431 0.81398 0.75083 0.53033 0.94041 0.93433 0.77479 0.18954 0.02422 0.25110 1.17438 0.81412 0.75736 0.50917 0.95084 0.92079 0.75380 0.16024 -0.05802 0.23948 1.17438 0.81411 0.75750 0.50954 0.95054 0.92137 0.75234 0.16404 -0.05790 0.23955 1.17438 0.81411 0.75597 0.50695 0.92792 0.94022 0.75845 0.00895 0.12072 0.23797 1.17438 0.81410 0.75602 0.50722 0.92826 0.94018 0.75720 0.01191 0.12146 0.23822 1.17440 0.81413 0.75910 0.50694 0.92739 0.94246 0.75064 0.01960 0.10496 0.23182 1.17439 0.81413 0.75863 0.50480 0.92632 0.94195 0.75398 0.01925 0.10803 0.23290 0.51243 0.22944 0.51691 0.23431 0.51693 0.23409 0.51257 0.22954 0.50025 0.18654 0.49906 0.18369 0.51430 0.20928 0.51432 0.20743 0.52297 0.26443 0.52318 0.26255 0.51959 0.24096 0.51992 0.24113 0.52045 0.24528 0.52078 0.24588 0.51978 0.24138 0.51983 0.24203 -0.1294 5.2947 0.0272 5.2964 -111.7002 -115.8942 -121.9609 -0.6599 7.7212 -0.0216 4.8182 0.6242 -5.4425 -0.6599 7.7212 -0.0216 -5.9266 53.5393 0.1169 0.0894 94.3080 -0.2881 0.2371 -8.4192 -0.0094 -16.5012 -7240.9584 -2132.9849 -238.3019 -8.3026 21.7325 -6.4778 0.2698 -7.9684 -0.2449 -1757.2211 -1608.8087 -447.2931 -0.9849 67.4904 -0.2672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.742075 0.000000 2.317708 4.074831 0.000000 4.073052 2.317827 3.007454 0.000000 2.818763 3.197807 1.470805 2.522318 0.000000 3.196556 2.818952 2.522424 1.470769 1.549839 0.000000 1.275527 5.278939 1.383617 3.762352 2.491030 3.191612 0.000000 5.277909 1.275533 3.763203 1.383643 3.192076 2.491033 4.793261 0.000000 2.436168 6.339171 2.466481 4.807841 3.846982 4.548290 1.509161 5.738905 0.000000 6.337402 2.436239 4.808121 2.466214 4.548344 3.846752 5.738196 1.509103 6.410218 0.000000 2.862946 7.663112 3.716034 6.012624 4.972331 5.619991 2.500397 7.050844 1.418265 7.730943 0.000000 7.662243 2.864208 6.015140 3.715489 5.621739 4.972116 7.051826 2.500655 7.733057 1.418239 9.082897 0.000000 3.712939 6.335865 2.952505 5.006613 4.411301 5.110456 2.581167 5.684232 1.420284 6.080631 2.447881 7.325905 0.000000 6.332122 3.712228 5.003503 2.952215 5.108236 4.410723 5.680523 2.580754 6.076879 1.420294 7.319800 2.447938 5.606249 0.000000 4.265547 8.774574 4.901609 7.143558 6.251984 6.908626 3.810413 8.107626 2.455450 8.618236 1.410097 9.949118 2.826138 8.048692 0.000000 8.772954 4.266644 7.145348 4.900874 6.909864 6.251549 8.107811 3.810552 8.619457 2.455386 9.947963 1.410114 8.054227 2.826151 10.686240 0.000000 4.877785 7.644430 4.353423 6.320585 5.817919 6.501984 3.865174 6.952719 2.457193 7.174998 2.824698 8.376098 1.412478 6.528278 2.447534 8.949815 0.000000 7.640342 4.877436 6.317728 4.352874 6.500021 5.817196 6.948899 3.864861 7.170999 2.457160 8.369387 2.824761 6.528239 1.412462 8.943550 2.447562 7.248134 0.000000 5.102786 8.770355 5.160922 7.279988 6.610669 7.289937 4.347244 8.069413 2.839592 8.378523 2.448128 9.637913 2.449732 7.704861 1.415262 10.239104 1.414236 8.443691 0.000000 8.767308 5.103163 7.279450 5.160164 7.289541 6.609995 8.067506 4.347132 8.377079 2.839510 9.633787 2.448152 7.707726 2.449709 10.235792 1.415264 8.447003 1.414242 9.701154 0.000000 2.670537 4.038210 2.111370 3.443211 1.105984 2.158504 2.721988 4.173692 4.158161 5.587123 5.055165 6.621152 4.972832 6.170519 6.401783 7.942115 6.339464 7.571871 6.953583 8.360711 0.000000 3.873149 2.607426 2.099763 2.802495 1.101869 2.176686 3.371394 2.965546 4.558139 4.321672 5.775122 5.191557 4.871713 5.095660 6.972997 6.509294 6.247994 6.433574 7.177376 7.047056 1.797866 0.000000 2.605845 3.873167 2.802687 2.099800 2.176704 1.101853 2.965092 3.371355 4.321593 4.557848 5.188935 5.774186 5.098423 4.871715 6.507229 6.971820 6.435825 6.247562 7.047158 7.176393 2.460847 3.081540 0.000000 4.037330 2.669764 3.443256 2.111295 2.158450 1.105983 4.173394 2.721485 5.587131 4.157712 6.619717 5.054230 6.172426 4.972821 7.941086 6.400913 7.573623 6.339319 8.361116 6.953028 2.459932 2.460730 1.797900 0.000000 3.225993 4.097614 1.019374 3.371923 2.152704 3.228672 2.087504 3.822177 2.617064 4.676634 3.977360 5.802195 2.604232 4.833950 4.959371 6.849943 3.946881 6.051169 4.950120 6.961811 2.900775 2.317382 3.678669 4.106937 0.000000 4.095444 3.225968 3.371767 1.019385 3.228544 2.152803 3.821007 2.087383 4.675967 2.616455 5.798451 3.975780 4.837652 2.604394 6.846982 4.957505 6.054399 3.946269 6.961873 4.948615 4.106977 3.678403 2.317669 2.900954 3.739018 0.000000 2.505691 7.914965 3.987182 6.209553 5.019188 5.600020 2.650229 7.353553 2.160239 8.171266 1.094927 9.539206 3.428692 7.852114 2.191537 10.485656 3.919213 8.979041 3.450469 10.239133 4.890177 5.926916 5.024969 6.514447 4.473203 6.027581 0.000000 7.915488 2.508036 6.214135 3.986886 5.603437 5.019393 7.356371 2.650882 8.175486 2.160327 9.541605 1.094927 7.860041 3.428800 10.489342 2.191497 8.987722 3.919276 10.245621 3.450454 6.517369 5.029890 5.926031 4.889096 6.033858 4.471659 9.935189 0.000000 4.065472 5.503893 2.691510 4.395809 4.046548 4.708893 2.836234 4.866568 2.196491 5.169376 3.450662 6.348808 1.097245 4.753899 3.922651 7.060063 2.164947 5.667405 3.434245 6.768297 4.799164 4.318011 4.905137 5.736900 2.079595 4.305536 4.342905 6.882522 0.000000 5.498776 4.063723 4.389450 2.691337 4.704478 4.045655 4.860250 2.835300 5.162354 2.196322 6.339709 3.450580 4.750141 1.097241 7.051329 3.922660 5.663594 2.165133 6.761853 3.434355 5.733145 4.899645 4.318589 4.799293 4.297585 2.081549 6.872119 4.342836 4.016816 0.000000 4.917663 9.775222 5.852138 8.084970 7.139918 7.770417 4.674443 9.108450 3.446076 9.643959 2.174292 10.992000 3.921581 9.054398 1.095447 11.729786 3.440888 9.937012 2.180348 11.252853 7.180946 7.909302 7.276714 8.775337 5.982757 7.762139 2.528821 11.532644 5.018019 8.032518 0.000000 9.774158 4.919208 8.087921 5.851354 7.772523 7.139543 9.109587 4.674702 9.646398 3.446021 10.992137 2.174302 9.061230 3.921594 11.731268 1.095447 9.944828 3.440910 11.257799 2.180351 8.777164 7.280040 7.907876 7.179889 7.766666 5.980595 11.530100 2.528742 8.042297 5.018027 12.783377 0.000000 5.840792 7.910400 5.023822 6.755825 6.455512 7.117929 4.753215 7.213206 3.448050 7.243166 3.920182 8.340555 2.175895 6.522681 3.441254 8.772187 1.095557 7.063860 2.179751 8.196247 7.082837 6.748555 7.160369 8.176356 4.448235 6.482964 5.014591 9.000324 2.484225 5.754247 4.347590 9.724155 0.000000 7.905322 5.840141 6.751271 5.023382 7.114929 6.454730 7.207779 4.752833 7.236843 3.448045 8.331277 3.920245 6.519986 2.175907 8.762880 3.441269 7.060791 1.095559 8.189673 2.179746 8.173681 7.156818 6.748397 7.082966 6.477476 4.448133 8.989371 5.014653 5.755548 2.484557 9.713208 4.347592 6.812522 0.000000 6.173353 9.767336 6.234829 8.297249 7.691595 8.365435 5.442743 9.046808 3.935236 9.259909 3.441406 10.486638 3.442114 8.505310 2.182427 10.997239 2.179881 9.126001 1.095646 10.376257 8.040197 8.226734 8.120120 9.441985 5.968339 7.940535 4.360505 11.135378 4.334931 7.576381 2.514185 12.002020 2.511095 8.778678 0.000000 9.764013 6.173782 8.296555 6.234013 8.364966 7.690853 9.044650 5.442632 9.258124 3.935154 10.482011 3.441416 8.507900 3.442095 10.993362 2.182408 9.129063 2.179888 10.375835 1.095646 9.441512 8.120000 8.225626 8.039636 7.940333 5.966727 11.128326 4.360455 7.582534 4.335100 11.996374 2.514157 8.785194 2.511087 10.974748 0.000000 0.5449483 0.1572607 0.1292765 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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 9909 LenP2D= 31363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.01D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -877.743086008338 -877.600835851074 0.142250157264 -877.967206443797 -0.366370592724 -878.021782808864 -0.054576365066 -878.120479049366 -0.098696240502 -878.126676738337 -0.006197688971 -878.127423345664 -0.000746607327 -878.127657506049 -0.000234160385 -878.127675638202 -0.000018132153 -878.127743388479 -0.000067750277 -878.127743233955 0.000000154524 -878.127743762297 -0.000000528342 -878.127743892117 -0.000000129820 -878.127743935436 -0.000000043319 -878.127743940956 -0.000000005519 -878.127743941058 -0.000000000102 -878.127743941056 0.000000000002 -878.127743941046 0.000000000010 -878.127743941 18 8.750926980274e+02 -4.852631863850e+03 1.696236840671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.09057842e-02 2.08310952e+00 1.07181266e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008822083 -0.037073671 0.016812611 0.013446512 -0.056152382 -0.026335013 -0.015106020 0.010369548 0.000293637 0.009807502 0.004287320 0.002514851 -0.006774444 -0.009418066 -0.000534592 0.002485162 -0.007675040 0.000708505 0.024265892 -0.001419628 -0.014523907 -0.012274388 0.036220268 0.022229382 0.005525058 0.008987162 -0.005903013 -0.025613990 -0.023247555 0.004452571 -0.014165214 -0.005705079 0.002060956 0.025540939 -0.000193396 -0.002045624 0.004950854 0.014694604 -0.001392725 -0.005472973 0.027590307 0.002328777 -0.009043379 -0.001695756 0.000787712 0.011706992 -0.001015264 -0.001005817 0.005810755 0.009671828 -0.000931380 -0.006857202 0.012435301 0.001247108 -0.006484181 0.012209901 -0.001033540 0.006408622 0.012111738 0.001087170 -0.004306349 -0.005175740 0.000420184 0.006374707 -0.003322893 -0.002752755 -0.006369686 -0.003766856 0.002800718 0.004220315 -0.005018302 -0.000610479 -0.002787396 0.004634635 -0.002801695 0.003611204 0.004393272 0.002163139 0.002333572 -0.006901336 0.001335824 -0.002599764 -0.007359561 -0.001534510 0.007118992 -0.002428763 0.000482098 -0.007226949 -0.003017426 -0.000391045 -0.006257698 -0.000360569 0.000229024 0.006398826 0.000064033 -0.000221148 0.003064574 0.005762191 -0.000538256 -0.002851796 0.005995417 0.000590334 -0.003259808 0.005746657 -0.000335706 0.003202844 0.005773102 0.000346606 0.056152382 0.011461228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -878.149771921936 -878.149805466067 -0.000033544131 -878.149903447011 -0.000097980945 -878.149901086978 0.000002360033 -878.149904114577 -0.000003027599 -878.149904076701 0.000000037875 -878.149904145692 -0.000000068991 -878.149904147534 -0.000000001842 -878.149904147799 -0.000000000266 -878.149904147822 -0.000000000023 -878.149904147810 0.000000000012 -878.149904148 11 8.737401574657e+02 -4.821521316665e+03 1.681727523765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.732382 -18.732368 -14.030725 -14.030697 -10.003011 -10.002978 -9.935632 -9.935551 -9.928870 -9.928845 -9.925488 -9.925445 -9.921236 -9.921218 -9.920816 -9.920799 -9.917776 -9.917773 -9.914667 -9.914651 -0.946482 -0.944342 -0.853063 -0.837296 -0.789516 -0.788656 -0.711320 -0.699342 -0.687869 -0.687676 -0.674722 -0.612973 -0.578315 -0.564275 -0.557377 -0.550040 -0.534402 -0.529806 -0.496895 -0.495555 -0.452886 -0.450199 -0.436615 -0.419299 -0.418659 -0.411425 -0.408047 -0.390255 -0.389613 -0.385520 -0.385148 -0.378899 -0.359159 -0.355753 -0.349102 -0.342587 -0.330902 -0.326562 -0.320163 -0.319723 -0.315111 -0.310633 -0.310550 -0.240797 -0.240565 -0.237800 -0.236003 -0.226721 -0.214470 -0.205207 -0.204778 -0.076905 -0.075727 -0.050654 -0.050499 0.004952 0.006564 0.043985 0.049504 0.086265 0.095469 0.097255 0.097605 0.107577 0.114321 0.119275 0.121786 0.131417 0.132367 0.134723 0.146783 0.151526 0.157401 0.158069 0.159112 0.177735 0.178245 0.193471 0.200536 0.200694 0.204954 0.211450 0.213689 0.223622 0.243285 0.247067 0.251536 0.257543 0.262296 0.271053 0.271402 0.273616 0.280046 0.285914 0.290884 0.299832 0.300510 0.316303 0.320993 0.330434 0.333719 0.339615 0.343967 0.351150 0.358644 0.361123 0.366469 0.368716 0.376070 0.376326 0.382089 0.385559 0.389388 0.397779 0.398043 0.399562 0.400467 0.407520 0.411380 0.419222 0.429442 0.439666 0.454352 0.456245 0.462768 0.463831 0.479157 0.479319 0.491202 0.500773 0.527115 0.527252 0.536557 0.549349 0.584211 0.589518 0.601045 0.607039 0.610850 0.613244 0.622042 0.638651 0.653435 0.657959 0.690901 0.703860 0.706369 0.723573 0.741805 0.750030 0.764644 0.771386 0.792353 0.844837 0.844972 0.857425 0.885915 0.891561 0.903227 0.911151 0.922708 0.928481 0.944085 0.959486 0.959770 0.971154 0.974445 1.006881 1.030300 1.030520 1.047705 1.074412 1.078071 1.106692 1.124231 1.124406 1.153760 1.166179 1.172195 1.180689 1.247191 1.247575 1.258904 1.264648 1.299176 1.311213 1.438454 1.468988 1.477148 1.510540 1.703080 1.711577 22.268285 22.277617 22.491548 22.493218 22.517688 22.542899 22.543100 22.581381 22.585016 22.613374 22.653614 22.653687 22.665939 22.670984 22.762130 22.766656 31.485082 31.503781 41.567518 41.570039 29.117741 29.117743 22.045551 22.045592 15.956998 15.956995 15.959290 15.957666 15.953898 15.953899 15.954893 15.954913 15.955834 15.955842 15.956239 15.956239 15.955821 15.955825 15.954550 15.954547 2.396899 2.448340 2.100447 2.165334 1.504018 1.510181 1.576681 1.642116 1.617485 1.618265 1.649981 1.643891 1.638386 1.496682 1.473863 1.530793 1.603566 1.498572 1.134948 1.191718 1.295436 1.279610 1.432969 1.411036 1.292893 1.369920 1.301896 1.392472 1.469095 1.206492 1.225725 1.337562 1.654056 1.653437 1.535240 1.645834 1.287398 1.218884 1.529707 1.454570 1.337397 1.464771 1.456255 1.170809 1.171985 1.267452 1.319996 2.032365 1.889001 2.362557 2.341017 1.660864 1.641990 1.379942 1.380839 1.895944 1.898908 1.390639 1.283695 1.430736 1.413097 1.533179 1.353027 1.674674 1.232634 1.208247 1.152953 1.202608 1.207623 1.488371 1.431589 1.376491 1.355403 1.353245 1.309310 1.642798 1.561923 1.752053 1.224705 1.270224 1.103031 1.102113 1.380324 1.462876 1.346367 1.252930 1.463617 1.239004 1.271184 1.417986 1.654424 1.772343 1.546527 1.751301 1.640559 1.566558 1.698243 1.705602 1.371086 1.437640 1.516185 1.586003 1.764008 1.799950 1.895196 1.579712 1.381593 1.869744 2.260154 2.067440 1.870542 1.541946 1.738032 1.821029 1.748294 1.774776 2.005793 2.024264 1.961191 2.073523 2.159973 2.293140 2.219725 1.793025 2.434073 1.947852 1.689990 1.773308 2.237367 1.739604 2.759543 2.781102 1.773963 2.179135 2.202895 2.135546 2.120474 1.844662 3.038647 3.516203 2.260385 2.099696 2.094856 2.053793 2.659865 2.617774 2.521979 2.544899 2.316487 2.448932 2.546410 2.602751 2.468313 2.886935 2.646803 2.797758 2.866480 2.944188 2.921129 2.800277 2.805154 2.937063 2.868781 2.964156 2.848966 2.910215 2.963473 2.944330 2.978582 2.919745 2.982075 2.669906 2.834546 2.664200 2.631545 2.614674 2.795225 2.647961 2.656853 2.651311 2.734588 2.883069 3.040472 2.753066 2.711189 2.739724 3.762486 2.895823 2.959444 3.555485 5.181420 5.142647 57.411238 57.411444 57.409435 57.409477 57.409829 57.406081 57.406038 57.401283 57.401088 57.380893 57.390104 57.390131 57.396372 57.396206 57.380932 57.381356 80.075405 80.071495 105.844309 105.844169 8.737401574656D+02 PT4389.600S Sat Jun 3 11:42:04 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.254077 -0.241513 -0.394094 -0.386414 -0.387784 -0.390419 0.149639 0.146180 0.312101 0.305801 -0.366823 -0.368244 -0.381228 -0.383853 -0.222169 -0.225484 -0.245628 -0.248944 -0.231438 -0.234377 0.258122 0.248778 0.248982 0.257896 0.313218 0.317244 0.276413 0.278251 0.212605 0.214273 0.239444 0.238951 0.234274 0.233337 0.238838 0.238145 0.00000 -10.00298 -9.93563 -9.93555 -9.92887 -9.92885 -9.92549 -9.92544 -9.92124 -9.92122 -9.92082 -9.92080 -9.91778 -9.91777 -9.91467 -9.91465 -0.94648 -0.94434 -0.85306 -0.83730 -0.78952 -0.78866 -0.71132 -0.69934 -0.68787 -0.68768 -0.67472 -0.61297 -0.57832 -0.56428 -0.55738 -0.55004 -0.53440 -0.52981 -0.49690 -0.49555 -0.45289 -0.45020 -0.43661 -0.41930 -0.41866 -0.41143 -0.40805 -0.39026 -0.38961 -0.38552 -0.38515 -0.37890 -0.35916 -0.35575 -0.34910 -0.34259 -0.33090 -0.32656 -0.32016 -0.31972 -0.31511 -0.31063 -0.31055 -0.24080 -0.24057 -0.23780 -0.23600 -0.22672 -0.21447 -0.20521 -0.20478 -0.07691 -0.07573 -0.05065 -0.05050 0.00495 0.00656 0.04399 0.04950 0.08626 0.09547 0.09726 0.09761 0.10758 0.11432 0.11927 0.12179 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49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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0.312238 0.275953 0.275856 0.214218 0.214588 0.232991 0.232986 0.230226 0.230233 0.233119 0.233112 0.00000 -6.23972691e-03 1.78782881e+00 1.13672429e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0159 4.5442 0.0029 4.5442 -110.2856 -113.5469 -119.1825 -0.0060 6.0990 0.0122 4.0527 0.7915 -4.8442 -0.0060 6.0990 0.0122 -0.5300 26.7465 -0.2058 0.3839 89.8441 0.3182 -0.1792 -1.3738 -0.1002 -8.3793 -7308.8891 -2116.1605 -436.4696 -6.2690 -278.4398 -7.4624 0.0660 -61.1209 -1.0570 -1658.4596 -1575.7949 -461.3971 -1.2283 85.6177 -2.9103 0 -878.1499041 5.371E-9 7.474E-6 3.0131156,0.5884302,-3.6015458,-0.00447,4.534461,0.0090408 C01 [X(C16H16N2O2)] -0.0062397 1.7878288 0.0011367 @ 0.000001337 -0.000000683 0.000005163 0.000000547 0.000015664 0.000015947 0.000003147 -0.000006919 0.000007397 0.000009244 -0.000002217 -0.000003738 0.000012966 0.000010081 0.000020571 -0.000015963 0.000011483 -0.000027789 -0.000001791 -0.000001094 -0.000007945 -0.000000283 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0.000000309 0.000000434 0.000000580 -0.000001685 -0.000001224 0.000001275 0.000002095 252.18339999999984 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000069518 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16945.inp" -scrdir="/scratch/" chk=000069518-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 000069518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000010 0.041355 0.013316 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.716099e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1387.9037248171 232 544 232 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.742075 0.000000 2.317709 4.074831 0.000000 4.073052 2.317827 3.007453 0.000000 2.818763 3.197807 1.470805 2.522318 0.000000 3.196556 2.818951 2.522424 1.470769 1.549839 0.000000 1.275528 5.278939 1.383617 3.762351 2.491030 3.191612 0.000000 5.277909 1.275533 3.763203 1.383643 3.192076 2.491033 4.793261 0.000000 2.436168 6.339171 2.466481 4.807841 3.846982 4.548290 1.509160 5.738906 0.000000 6.337402 2.436240 4.808121 2.466214 4.548345 3.846752 5.738197 1.509103 6.410219 0.000000 2.862946 7.663111 3.716034 6.012623 4.972330 5.619991 2.500397 7.050844 1.418264 7.730943 0.000000 7.662244 2.864209 6.015141 3.715490 5.621739 4.972117 7.051826 2.500655 7.733058 1.418239 9.082896 0.000000 3.712939 6.335866 2.952505 5.006613 4.411301 5.110456 2.581166 5.684232 1.420284 6.080632 2.447880 7.325906 0.000000 6.332123 3.712228 5.003503 2.952215 5.108236 4.410723 5.680523 2.580754 6.076879 1.420294 7.319799 2.447938 5.606249 0.000000 4.265547 8.774574 4.901609 7.143557 6.251984 6.908626 3.810412 8.107625 2.455450 8.618237 1.410096 9.949118 2.826137 8.048691 0.000000 8.772954 4.266645 7.145348 4.900874 6.909864 6.251549 8.107811 3.810552 8.619457 2.455386 9.947963 1.410113 8.054228 2.826151 10.686240 0.000000 4.877786 7.644431 4.353423 6.320585 5.817920 6.501985 3.865174 6.952720 2.457193 7.174999 2.824698 8.376099 1.412478 6.528278 2.447534 8.949815 0.000000 7.640342 4.877436 6.317728 4.352874 6.500021 5.817197 6.948899 3.864861 7.170999 2.457160 8.369387 2.824760 6.528239 1.412462 8.943550 2.447562 7.248134 0.000000 5.102787 8.770355 5.160922 7.279988 6.610669 7.289938 4.347244 8.069413 2.839592 8.378524 2.448128 9.637914 2.449732 7.704862 1.415262 10.239104 1.414236 8.443691 0.000000 8.767308 5.103164 7.279450 5.160164 7.289542 6.609995 8.067506 4.347132 8.377079 2.839510 9.633787 2.448151 7.707726 2.449710 10.235791 1.415264 8.447003 1.414242 9.701155 0.000000 2.670537 4.038210 2.111370 3.443210 1.105984 2.158504 2.721989 4.173692 4.158161 5.587123 5.055165 6.621152 4.972832 6.170518 6.401782 7.942115 6.339465 7.571871 6.953583 8.360711 0.000000 3.873149 2.607426 2.099763 2.802495 1.101869 2.176686 3.371395 2.965546 4.558139 4.321673 5.775122 5.191557 4.871713 5.095660 6.972997 6.509294 6.247995 6.433574 7.177377 7.047056 1.797866 0.000000 2.605844 3.873166 2.802687 2.099800 2.176703 1.101852 2.965092 3.371354 4.321592 4.557848 5.188935 5.774186 5.098422 4.871715 6.507228 6.971819 6.435825 6.247561 7.047158 7.176393 2.460847 3.081540 0.000000 4.037330 2.669764 3.443256 2.111295 2.158450 1.105982 4.173394 2.721485 5.587131 4.157712 6.619716 5.054231 6.172426 4.972820 7.941085 6.400913 7.573623 6.339319 8.361116 6.953028 2.459932 2.460729 1.797899 0.000000 3.225994 4.097615 1.019374 3.371923 2.152704 3.228673 2.087504 3.822178 2.617064 4.676635 3.977360 5.802196 2.604232 4.833950 4.959371 6.849943 3.946880 6.051169 4.950120 6.961812 2.900776 2.317383 3.678669 4.106937 0.000000 4.095444 3.225968 3.371767 1.019385 3.228544 2.152803 3.821007 2.087382 4.675968 2.616455 5.798451 3.975780 4.837652 2.604393 6.846982 4.957505 6.054400 3.946268 6.961873 4.948615 4.106977 3.678404 2.317669 2.900954 3.739019 0.000000 2.505691 7.914964 3.987182 6.209553 5.019188 5.600020 2.650229 7.353553 2.160239 8.171266 1.094928 9.539206 3.428692 7.852113 2.191536 10.485656 3.919213 8.979040 3.450469 10.239133 4.890176 5.926916 5.024969 6.514446 4.473203 6.027581 0.000000 7.915489 2.508037 6.214135 3.986887 5.603437 5.019393 7.356372 2.650882 8.175486 2.160327 9.541605 1.094928 7.860042 3.428801 10.489342 2.191497 8.987723 3.919276 10.245622 3.450455 6.517370 5.029890 5.926031 4.889097 6.033859 4.471659 9.935189 0.000000 4.065472 5.503893 2.691509 4.395808 4.046547 4.708893 2.836233 4.866568 2.196491 5.169376 3.450662 6.348808 1.097245 4.753898 3.922651 7.060063 2.164948 5.667405 3.434246 6.768297 4.799164 4.318011 4.905136 5.736899 2.079594 4.305536 4.342905 6.882522 0.000000 5.498776 4.063723 4.389450 2.691337 4.704477 4.045655 4.860250 2.835300 5.162354 2.196322 6.339708 3.450580 4.750141 1.097241 7.051328 3.922660 5.663594 2.165134 6.761853 3.434355 5.733145 4.899645 4.318588 4.799292 4.297585 2.081549 6.872118 4.342837 4.016816 0.000000 4.917663 9.775222 5.852138 8.084969 7.139918 7.770417 4.674443 9.108450 3.446075 9.643959 2.174292 10.992000 3.921580 9.054397 1.095447 11.729786 3.440887 9.937012 2.180347 11.252853 7.180946 7.909302 7.276714 8.775337 5.982756 7.762139 2.528821 11.532644 5.018019 8.032518 0.000000 9.774158 4.919209 8.087921 5.851355 7.772523 7.139544 9.109588 4.674703 9.646399 3.446020 10.992137 2.174301 9.061230 3.921594 11.731269 1.095447 9.944829 3.440910 11.257800 2.180351 8.777164 7.280040 7.907876 7.179890 7.766666 5.980595 11.530100 2.528742 8.042297 5.018027 12.783377 0.000000 5.840793 7.910401 5.023821 6.755825 6.455512 7.117929 4.753214 7.213207 3.448051 7.243166 3.920181 8.340555 2.175895 6.522681 3.441255 8.772187 1.095557 7.063860 2.179751 8.196247 7.082838 6.748556 7.160369 8.176356 4.448234 6.482964 5.014591 9.000325 2.484226 5.754247 4.347590 9.724156 0.000000 7.905323 5.840141 6.751271 5.023382 7.114929 6.454731 7.207779 4.752833 7.236844 3.448045 8.331277 3.920244 6.519987 2.175907 8.762880 3.441269 7.060792 1.095559 8.189674 2.179746 8.173681 7.156818 6.748397 7.082966 6.477476 4.448133 8.989371 5.014653 5.755548 2.484558 9.713208 4.347592 6.812522 0.000000 6.173354 9.767337 6.234829 8.297248 7.691595 8.365436 5.442743 9.046808 3.935236 9.259909 3.441406 10.486638 3.442114 8.505310 2.182428 10.997239 2.179881 9.126001 1.095646 10.376257 8.040197 8.226735 8.120120 9.441985 5.968339 7.940536 4.360506 11.135378 4.334932 7.576381 2.514185 12.002020 2.511095 8.778679 0.000000 9.764013 6.173782 8.296555 6.234014 8.364966 7.690854 9.044650 5.442633 9.258124 3.935154 10.482010 3.441415 8.507900 3.442095 10.993362 2.182408 9.129063 2.179888 10.375835 1.095646 9.441512 8.120000 8.225625 8.039636 7.940333 5.966726 11.128326 4.360456 7.582533 4.335100 11.996374 2.514157 8.785194 2.511086 10.974748 0.000000 C16H16N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5449483 0.1572607 0.1292765 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= 11628 NPrTT= 59808 LenC2= 9909 LenP2D= 31363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.01D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -877.783014869272 -877.571509923792 0.211504945480 -878.006655611921 -0.435145688130 -878.053140172945 -0.046484561023 -878.139761597325 -0.086621424381 -878.149068567476 -0.009306970151 -878.149675924902 -0.000607357425 -878.149791944821 -0.000116019919 -878.149799915329 -0.000007970508 -878.149902209400 -0.000102294071 -878.149902352880 -0.000000143480 -878.149902510814 -0.000000157934 -878.149902604324 -0.000000093511 -878.149902667790 -0.000000063465 -878.149902668192 -0.000000000402 -878.149902668291 -0.000000000099 -878.149902668283 0.000000000008 -878.149902668294 -0.000000000010 -878.149902668 18 8.737401631400e+02 -4.821521320690e+03 1.681727530065e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605204. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 4.24D+02 8.22D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.27D+02 2.25D+00. 108 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 7.57D-01 9.27D-02. 108 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 1.85D-04 8.51D-04. 76 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 6.14D-08 1.58D-05. 6 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 5.74D-12 2.21D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.17D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 517 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.049 0.118 211.645 -34.302 0.039 117.875 396.008 0.323 413.286 -106.130 0.133 240.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2639.500S Sat Jun 3 11:53:25 2017 -18.73238 -18.73237 -14.03073 -14.03070 -10.00301 -10.00298 -9.93563 -9.93555 -9.92887 -9.92885 -9.92549 -9.92544 -9.92124 -9.92122 -9.92082 -9.92080 -9.91777 -9.91777 -9.91467 -9.91465 -0.94648 -0.94434 -0.85306 -0.83730 -0.78952 -0.78866 -0.71132 -0.69934 -0.68787 -0.68768 -0.67472 -0.61297 -0.57831 -0.56428 -0.55738 -0.55004 -0.53440 -0.52981 -0.49690 -0.49555 -0.45289 -0.45020 -0.43661 -0.41930 -0.41866 -0.41143 -0.40805 -0.39025 -0.38961 -0.38552 -0.38515 -0.37890 -0.35916 -0.35575 -0.34910 -0.34259 -0.33090 -0.32656 -0.32016 -0.31972 -0.31511 -0.31063 -0.31055 -0.24080 -0.24056 -0.23780 -0.23600 -0.22672 -0.21447 -0.20521 -0.20478 -0.07690 -0.07573 -0.05065 -0.05050 0.00495 0.00656 0.04398 0.04950 0.08627 0.09547 0.09726 0.09761 0.10758 0.11432 0.11928 0.12179 0.13142 0.13237 0.13472 0.14678 0.15153 0.15740 0.15807 0.15911 0.17773 0.17824 0.19347 0.20054 0.20069 0.20495 0.21145 0.21369 0.22362 0.24329 0.24707 0.25153 0.25754 0.26230 0.27105 0.27140 0.27362 0.28005 0.28591 0.29089 0.29984 0.30051 0.31631 0.32100 0.33044 0.33372 0.33962 0.34397 0.35115 0.35864 0.36112 0.36647 0.36872 0.37607 0.37633 0.38209 0.38557 0.38939 0.39778 0.39805 0.39956 0.40046 0.40752 0.41138 0.41922 0.42944 0.43966 0.45436 0.45624 0.46277 0.46383 0.47916 0.47932 0.49120 0.50077 0.52711 0.52725 0.53655 0.54935 0.58421 0.58952 0.60104 0.60704 0.61085 0.61324 0.62204 0.63865 0.65343 0.65795 0.69090 0.70386 0.70637 0.72357 0.74180 0.75003 0.76464 0.77138 0.79235 0.84484 0.84497 0.85742 0.88591 0.89156 0.90323 0.91115 0.92271 0.92848 0.94409 0.95949 0.95977 0.97115 0.97445 1.00688 1.03030 1.03052 1.04770 1.07441 1.07807 1.10669 1.12424 1.12441 1.15376 1.16618 1.17220 1.18069 1.24719 1.24758 1.25890 1.26465 1.29918 1.31122 1.43845 1.46899 1.47715 1.51054 1.70308 1.71157 22.26829 22.27762 22.49155 22.49322 22.51769 22.54290 22.54310 22.58138 22.58502 22.61337 22.65361 22.65369 22.66594 22.67099 22.76213 22.76666 31.48508 31.50378 41.56752 41.57004 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.289487 -0.289358 -0.384100 -0.383958 -0.377274 -0.377374 0.169454 0.169029 0.271059 0.271335 -0.350059 -0.350234 -0.358728 -0.359242 -0.221597 -0.221565 -0.237838 -0.237724 -0.227116 -0.227108 0.249248 0.257806 0.257928 0.249263 0.312140 0.312244 0.275946 0.275849 0.214217 0.214586 0.232991 0.232987 0.230222 0.230230 0.233118 0.233110 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C C C C C C C C C C C -0.289487 -0.289358 -0.071960 -0.071715 0.129780 0.129816 0.169454 0.169029 0.271059 0.271335 -0.074113 -0.074384 -0.144512 -0.144656 0.011394 0.011422 -0.007616 -0.007494 0.006002 0.006002 0.00000 1.61101263e-03 1.78782597e+00 2.79390147e-04 2.33048658e+02 1.17898803e-01 2.11644533e+02 -3.43018536e+01 3.90860209e-02 1.17874941e+02 -13.1915 -4.5910 -3.2280 -0.0008 -0.0007 -0.0005 9.0912 18.7714 21.3148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8469 18.7455 21.1337 44.2823 53.0332 65.2053 87.2518 135.5650 145.5020 177.6869 199.9199 257.5758 290.5578 304.2220 328.7246 369.8650 399.8174 402.3679 407.1549 431.1490 486.5861 487.4274 494.2928 540.2369 557.8310 614.0698 614.2912 655.1582 671.7057 688.4831 690.6524 703.9482 704.1304 787.3093 791.4503 799.0610 818.5609 854.8681 855.9191 875.2654 878.8512 934.3064 935.6294 984.0061 984.5684 989.1366 989.1929 1005.5264 1005.5954 1016.1312 1018.2363 1043.3499 1043.7638 1081.9609 1083.6471 1106.4181 1147.6095 1163.5206 1173.3000 1173.4716 1190.3746 1191.8433 1241.4265 1275.3967 1283.6590 1296.7338 1316.5681 1318.0282 1340.5418 1364.1655 1384.1658 1384.1934 1430.4554 1431.6410 1446.1858 1446.5074 1472.0849 1472.1714 1502.6262 1503.0658 1568.3160 1569.4819 1603.8619 1604.5382 1610.6290 1610.6522 3008.6603 3018.6528 3088.9336 3106.2619 3115.3750 3115.8653 3131.4575 3131.5065 3144.3436 3144.4182 3157.6542 3157.6953 3169.2608 3169.3326 3573.6223 3573.8583 5.9172 4.5606 4.0203 5.8599 5.9136 5.2573 5.6826 4.1727 4.9380 3.1115 3.9449 4.9052 4.3131 4.0446 4.5427 3.4313 2.9096 2.8157 3.8254 4.2395 4.2682 2.3758 1.6965 2.4606 1.2159 6.3935 6.2672 5.5050 5.6647 4.9621 4.4100 1.5168 1.5089 2.4150 2.6313 3.5968 3.4935 1.2623 1.2665 2.5411 3.3110 1.4400 1.4443 1.4101 1.4034 5.5933 5.7085 1.3444 1.3440 3.2009 2.9288 2.1771 2.4388 1.6022 1.5771 2.4114 2.9442 3.0795 1.0586 1.0647 1.1455 1.1717 1.2616 1.6747 2.1496 1.3718 1.3344 1.3483 1.2352 1.2717 9.1336 9.1027 2.0869 2.1168 1.3710 1.2305 1.8389 1.8736 1.9916 1.9764 6.5154 5.9382 6.6327 6.3399 6.0861 6.0855 1.0624 1.0632 1.1017 1.1015 1.0874 1.0874 1.0869 1.0869 1.0920 1.0920 1.0956 1.0956 1.1006 1.1007 1.0781 1.0779 0.0003 0.0009 0.0011 0.0068 0.0098 0.0132 0.0255 0.0452 0.0616 0.0579 0.0929 0.1917 0.2145 0.2206 0.2892 0.2766 0.2740 0.2686 0.3736 0.4643 0.5954 0.3326 0.2442 0.4231 0.2229 1.4204 1.3934 1.3922 1.5059 1.3858 1.2394 0.4429 0.4408 0.8820 0.9711 1.3531 1.3792 0.5435 0.5467 1.1470 1.5067 0.7406 0.7449 0.8044 0.8015 3.2242 3.2910 0.8009 0.8008 1.9472 1.7891 1.3963 1.5654 1.1051 1.0912 1.7392 2.2846 2.4563 0.8586 0.8638 0.9564 0.9806 1.1455 1.6050 2.0869 1.3591 1.3628 1.3800 1.3078 1.3944 10.3102 10.2757 2.5159 2.5563 1.6894 1.5170 2.3479 2.3924 2.6494 2.6308 9.4419 8.6182 10.0525 9.6169 9.3021 9.3014 5.6658 5.7081 6.1936 6.2619 6.2181 6.2202 6.2794 6.2798 6.3610 6.3614 6.4361 6.4363 6.5135 6.5139 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