Gaussian 09 GINC-KIMIK2072 CBGUSER 000271090 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.19469999999984 0 1 AuxInfo=1/0/N:19,20,14,17,12,13,15,16,8,9,10,11,18,4,6,5,7,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.1/rA:36O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;;s1s5s6;s4;s4;s6;s6;s8;s9;s12s13;s10;s11;s15s16;s3;s18;s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23773.inp" -scrdir="/scratch/" chk=000271090.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271090 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 14 14 12 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 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 4 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 19 20 20 20 7 3 5 18 5 8 9 7 7 10 11 12 21 13 22 15 23 16 24 14 25 14 26 27 17 28 17 29 30 19 20 31 32 33 34 35 36 1.212 1.3506 1.2966 1.303 1.4814 1.4039 1.4029 1.5254 1.4863 1.4024 1.407 1.3963 1.0938 1.3975 1.0908 1.3981 1.0924 1.3953 1.094 1.3993 1.089 1.3985 1.0888 1.0887 1.3984 1.0889 1.3997 1.0887 1.0899 1.4974 1.4972 1.099 1.1023 1.0996 1.1014 1.1025 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 5 5 8 2 2 4 7 7 10 1 1 5 4 4 12 4 4 13 6 6 15 6 6 16 8 8 14 9 9 14 12 12 13 10 10 17 11 11 17 15 15 16 3 3 19 18 18 18 31 31 32 18 18 18 34 34 35 2 3 4 4 4 5 5 5 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 19 19 19 20 20 20 20 20 20 5 18 8 9 9 4 7 7 10 11 11 5 6 6 12 21 21 13 22 22 15 23 23 16 24 24 14 25 25 14 26 26 13 27 27 17 28 28 17 29 29 16 30 30 19 20 20 31 32 33 32 33 33 34 35 36 35 36 36 123.9544 124.6278 119.7474 120.1458 120.1067 129.2454 115.9028 114.8164 122.5417 117.7467 119.7112 119.1418 123.1028 117.7107 119.8019 119.7197 120.4779 119.7323 120.0382 120.2293 119.9083 120.5508 119.5389 120.1908 119.1821 120.627 120.1409 119.8285 120.0302 120.1939 119.7939 120.0121 120.0236 119.9708 120.0056 120.1741 119.7793 120.0464 119.881 120.0197 120.0991 120.1339 119.9559 119.9101 117.2261 125.4454 117.3275 111.0387 112.4687 110.865 107.2883 107.9587 106.9986 111.2639 111.203 113.1484 106.4775 107.2244 107.1778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 2 2 8 8 9 9 5 5 9 9 5 5 8 8 2 2 4 4 10 10 11 11 7 7 11 11 7 7 10 10 4 4 21 21 4 4 22 22 6 6 23 23 6 6 24 24 8 8 25 25 9 9 26 26 10 10 28 28 11 11 29 29 3 3 3 20 20 20 3 3 3 19 19 19 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 3 5 5 18 18 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 18 4 7 19 20 2 7 2 7 12 21 12 21 13 22 13 22 1 6 1 6 1 5 1 5 15 23 15 23 16 24 16 24 14 25 14 25 14 26 14 26 17 28 17 28 17 29 17 29 13 27 13 27 12 27 12 27 16 30 16 30 15 30 15 30 31 32 33 31 32 33 34 35 36 34 35 36 98.7759 -9.3174 172.9803 171.0578 -9.3151 -127.2083 50.5146 52.6466 -129.6305 179.6384 -0.6385 -0.2165 179.5065 -179.8928 -0.0881 -0.0384 179.7662 104.1461 -78.2084 -73.8935 103.7519 -175.1343 7.3207 4.636 -172.909 179.9743 0.4851 0.2083 -179.2809 179.9072 -0.211 -0.3157 179.566 0.2923 -179.9211 -179.4286 0.358 0.2184 -179.7881 -179.5859 0.4077 0.0122 -179.8171 179.5066 -0.3227 0.2011 -179.9387 -179.6789 0.1813 -0.1133 179.7782 -179.8995 -0.008 -0.1435 179.965 179.863 -0.0285 -0.1279 179.9705 179.7009 -0.2007 0.0209 179.9226 -179.8393 0.0624 120.449 0.2079 -119.5413 -59.209 -179.4501 60.8007 -62.2054 56.3121 177.001 117.4213 -124.0612 -3.3724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 216 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= 10351 LenP2D= 33223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.81D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00282 0.00802 0.00843 0.01052 0.01193 0.01705 0.01787 0.01998 0.02041 0.02049 0.02073 0.02085 0.02094 0.02096 0.02101 0.02105 0.02109 0.02112 0.02113 0.02116 0.02120 0.02123 0.02129 0.02152 0.02313 0.03460 0.04288 0.05010 0.07120 0.07287 0.07338 0.07450 0.14202 0.15722 0.15992 0.15997 0.16000 0.16000 0.16001 0.16003 0.16004 0.16007 0.16018 0.16032 0.16041 0.16121 0.16185 0.16465 0.17206 0.21834 0.21999 0.22016 0.22027 0.22401 0.23670 0.23813 0.24409 0.24968 0.25064 0.25135 0.26378 0.27523 0.29256 0.32606 0.32765 0.33320 0.33436 0.33535 0.33698 0.33782 0.33837 0.34208 0.34351 0.34392 0.34690 0.34829 0.34877 0.34935 0.34949 0.34960 0.34985 0.35109 0.37963 0.39076 0.41409 0.41593 0.42094 0.42644 0.43969 0.45278 0.45529 0.45753 0.45842 0.46171 0.46238 0.47750 0.49274 0.57551 0.66788 0.72196 0.88225 RFO step: Lambda=-1.11949368D-07. 1 2 3 0.00156744 0.00000110 0.00000000 0.00000067 0.00000005 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.40343 2.59151 2.51118 2.48839 2.82321 2.69569 2.69867 2.87490 2.83586 2.68578 2.68851 2.66579 2.06478 2.66318 2.06685 2.66653 2.06533 2.66074 2.06930 2.67141 2.07064 2.67335 2.07090 2.07082 2.67317 2.07005 2.67699 2.07022 2.07113 2.85320 2.86397 2.09170 2.08142 2.09291 2.09295 2.09054 2.08353 2.16907 2.11745 2.12063 2.09629 2.06492 2.23190 1.93892 2.11180 2.15025 2.05125 2.08033 2.09101 2.10041 2.09163 2.10423 2.07851 2.10033 2.10703 2.08399 2.09212 2.09760 2.09343 2.09215 2.10358 2.06270 2.11689 2.10512 2.08324 2.09483 2.10231 2.08571 2.09516 2.08264 2.10081 2.09974 2.09856 2.09070 2.09391 2.09364 2.09467 2.09487 2.09255 2.09495 2.09568 2.05669 2.14197 2.08449 1.93416 1.93470 1.92743 1.90258 1.86419 1.89904 1.93837 1.91969 1.94054 1.86514 1.88161 1.91664 1.98201 -0.06057 3.11730 2.98892 -0.16177 -2.73612 0.36598 0.46218 -2.71890 -3.08959 0.06831 -0.00371 -3.12900 3.07716 -0.05456 -0.00952 -3.14124 2.31302 -0.81127 -0.79517 2.36373 2.84752 -0.31147 -0.23746 2.88673 -3.08566 0.05444 -0.00157 3.13853 3.09948 -0.03694 0.01215 -3.12428 0.00996 -3.13136 3.13505 -0.00627 0.01666 -3.12881 -3.13485 0.00287 -0.00919 3.13529 3.13390 -0.00481 -0.01192 3.13273 3.12434 -0.01419 -0.00294 3.14107 3.13837 -0.00080 -0.01031 3.12886 3.13517 -0.00884 0.00948 -3.13548 -3.13500 0.00322 0.00107 -3.13715 3.13960 0.00138 2.13743 0.02244 -2.08358 -0.99537 -3.11036 1.06681 -1.42140 0.63969 2.76656 1.71096 -2.51114 -0.38427 0.00002 0.00015 -0.00001 0.00003 0.00005 0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00007 -0.00008 -0.00004 0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00058 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00021 -0.00007 0.00001 -0.00002 0.00004 0.00001 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00005 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00007 0.00004 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00065 -0.00040 0.00000 -0.00004 0.00004 0.00006 0.00003 -0.00009 -0.00015 0.00009 0.00005 0.00006 0.00009 -0.00015 -0.00002 0.00000 0.00002 -0.00002 -0.00007 0.00009 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00002 0.00002 -0.00004 0.00000 0.00016 -0.00016 -0.00010 -0.00004 -0.00004 0.00007 0.00002 0.00011 0.00003 0.00005 -0.00008 -0.00001 0.00000 0.00000 -0.00069 0.00026 0.00027 0.00049 0.00031 0.00104 0.00102 0.00090 0.00089 -0.00004 -0.00021 0.00009 -0.00008 0.00001 -0.00011 -0.00012 -0.00024 -0.00028 -0.00034 -0.00027 -0.00033 -0.00012 -0.00006 -0.00005 0.00002 0.00012 0.00017 0.00004 0.00010 -0.00008 -0.00004 0.00000 0.00004 -0.00001 -0.00003 0.00015 0.00014 0.00008 0.00008 0.00020 0.00020 -0.00005 -0.00004 -0.00010 -0.00009 -0.00004 -0.00004 -0.00008 -0.00008 -0.00003 0.00001 -0.00002 0.00003 -0.00001 -0.00005 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00004 0.00003 0.00003 0.00002 -0.00006 -0.00006 -0.00014 0.00010 0.00011 0.00003 0.00020 0.00024 0.00023 0.00003 0.00006 0.00005 0.00001 0.00022 -0.00002 0.00003 0.00009 0.00002 -0.00004 -0.00004 0.00004 0.00003 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00016 -0.00023 -0.00010 0.00009 0.00000 0.00007 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00006 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00006 -0.00002 -0.00013 -0.00003 0.00005 0.00007 -0.00001 0.00006 -0.00011 -0.00004 -0.00007 0.00011 0.00000 0.00012 0.00116 0.00025 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0.00050 0.00053 0.00036 -0.00012 -0.00009 -0.00025 -0.00195 -0.00186 -0.00179 -0.00130 -0.00122 -0.00115 2.40340 2.59231 2.51115 2.48839 2.82328 2.69568 2.69865 2.87507 2.83583 2.68582 2.68844 2.66583 2.06479 2.66313 2.06685 2.66654 2.06531 2.66074 2.06930 2.67138 2.07065 2.67338 2.07090 2.07083 2.67317 2.07006 2.67699 2.07022 2.07113 2.85326 2.86407 2.09169 2.08140 2.09290 2.09295 2.09049 2.08357 2.16827 2.11683 2.12054 2.09634 2.06496 2.23203 1.93891 2.11168 2.15009 2.05134 2.08039 2.09114 2.10045 2.09147 2.10421 2.07852 2.10034 2.10702 2.08390 2.09223 2.09756 2.09347 2.09216 2.10355 2.06273 2.11690 2.10509 2.08325 2.09484 2.10231 2.08574 2.09513 2.08266 2.10081 2.09971 2.09854 2.09074 2.09390 2.09364 2.09472 2.09483 2.09259 2.09496 2.09564 2.05666 2.14219 2.08431 1.93393 1.93463 1.92743 1.90272 1.86420 1.89921 1.93828 1.91970 1.94039 1.86524 1.88161 1.91677 1.98248 -0.06006 3.11759 2.98885 -0.16120 -2.73481 0.36754 0.46347 -2.71737 -3.08974 0.06808 -0.00384 -3.12921 3.07721 -0.05471 -0.00948 -3.14140 2.31279 -0.81153 -0.79560 2.36326 2.84694 -0.31202 -0.23794 2.88628 -3.08550 0.05461 -0.00151 3.13860 3.09940 -0.03700 0.01217 -3.12423 0.01011 -3.13126 3.13528 -0.00610 0.01670 -3.12875 -3.13461 0.00312 -0.00926 3.13520 3.13381 -0.00491 -0.01200 3.13265 3.12423 -0.01430 -0.00302 3.14102 3.13836 -0.00079 -0.01034 3.12882 3.13514 -0.00889 0.00949 -3.13546 -3.13498 0.00326 0.00113 -3.13710 3.13967 0.00143 2.13793 0.02297 -2.08321 -0.99549 -3.11045 1.06655 -1.42335 0.63783 2.76477 1.70966 -2.51235 -0.38541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000018 0.005379 0.001568 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.683104e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 4 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 19 20 20 20 7 3 5 18 5 8 9 7 7 10 11 12 21 13 22 15 23 16 24 14 25 14 26 27 17 28 17 29 30 19 20 31 32 33 34 35 36 1.2718 1.3714 1.3289 1.3168 1.494 1.4265 1.4281 1.5213 1.5007 1.4213 1.4227 1.4107 1.0926 1.4093 1.0937 1.4111 1.0929 1.408 1.095 1.4136 1.0957 1.4147 1.0959 1.0958 1.4146 1.0954 1.4166 1.0955 1.096 1.5098 1.5155 1.1069 1.1014 1.1075 1.1075 1.1063 1.1026 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 5 5 8 2 2 4 7 7 10 1 1 5 4 4 12 4 4 13 6 6 15 6 6 16 8 8 14 9 9 14 12 12 13 10 10 17 11 11 17 15 15 16 3 3 19 18 18 18 31 31 32 18 18 18 34 34 35 2 3 4 4 4 5 5 5 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 19 19 19 20 20 20 20 20 20 5 18 8 9 9 4 7 7 10 11 11 5 6 6 12 21 21 13 22 22 15 23 23 16 24 24 14 25 25 14 26 26 13 27 27 17 28 28 17 29 29 16 30 30 19 20 20 31 32 33 32 33 33 34 35 36 35 36 36 124.2787 121.321 121.5031 120.1083 118.3114 127.8785 111.092 120.9972 123.2002 117.5278 119.1939 119.8063 120.3445 119.8417 120.5633 119.09 120.3401 120.7241 119.4037 119.8698 120.1836 119.945 119.8714 120.5264 118.184 121.289 120.6143 119.3609 120.0248 120.4535 119.5023 120.0439 119.3264 120.3675 120.306 120.2389 119.7885 119.9724 119.957 120.0158 120.027 119.8945 120.0319 120.0734 117.8398 122.7259 119.4323 110.8193 110.8501 110.4334 109.0098 106.8102 108.807 111.0603 109.9903 111.1845 106.8645 107.8084 109.8154 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 3 3 2 2 8 8 9 9 5 5 9 9 5 5 8 8 2 2 4 4 10 10 11 11 7 7 11 11 7 7 10 10 4 4 21 21 4 4 22 22 6 6 23 23 6 6 24 24 8 8 25 25 9 9 26 26 10 10 28 28 11 11 29 29 3 3 3 20 20 20 3 3 3 19 19 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 3 5 5 18 18 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 18 4 7 19 20 2 7 2 7 12 21 12 21 13 22 13 22 1 6 1 6 1 5 1 5 15 23 15 23 16 24 16 24 14 25 14 25 14 26 14 26 17 28 17 28 17 29 17 29 13 27 13 27 12 27 12 27 16 30 16 30 15 30 15 30 31 32 33 31 32 33 34 35 36 34 35 113.5607 -3.4705 178.6081 171.2523 -9.269 -156.7682 20.9693 26.4809 -155.7816 -177.0202 3.9139 -0.2127 -179.2786 176.3083 -3.1261 -0.5452 -179.9796 132.5264 -46.4822 -45.5597 135.4317 163.1508 -17.846 -13.6056 165.3976 -176.7951 3.1192 -0.0901 179.8243 177.5872 -2.1167 0.6961 -179.0078 0.5707 -179.4136 179.6249 -0.3594 0.9544 -179.2675 -179.6138 0.1643 -0.5263 179.6388 179.5593 -0.2757 -0.6831 179.4924 179.0114 -0.8131 -0.1686 179.9699 179.8156 -0.0459 -0.5909 179.2707 179.6322 -0.5062 0.5431 -179.65 -179.6223 0.1846 0.0612 -179.7457 179.8857 0.0788 122.4657 1.2858 -119.3801 -57.0307 -178.2106 61.1234 -81.4401 36.6517 158.5124 98.0306 -143.8775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19469999999984 AuxInfo=1/0/N:19,20,14,17,12,13,15,16,8,9,10,11,18,4,6,5,7,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.1/rA:36O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;;s1s5s6;s4;s4;s6;s6;s8;s9;s12s13;s10;s11;s15s16;s3;s18;s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.205847 0.000000 4.479380 1.350589 0.000000 3.103561 2.511174 2.993912 0.000000 2.365667 1.296558 2.336935 1.481427 0.000000 2.376068 3.195190 4.407699 3.526573 2.577696 0.000000 1.211994 2.394967 3.684126 2.533451 1.525400 1.486312 0.000000 3.074313 3.600540 4.163883 1.403918 2.495898 4.201521 3.032975 0.000000 4.430135 3.168459 3.150133 1.402881 2.500024 4.327248 3.676772 2.432064 0.000000 3.639434 3.258953 4.188348 3.855306 2.959199 1.402402 2.533439 4.860739 4.233018 0.000000 2.814171 4.509507 5.772456 4.687369 3.852035 1.407007 2.477098 5.082557 5.557006 2.429472 0.000000 4.385229 4.824813 5.155893 2.422614 3.776833 5.395602 4.362994 1.396272 2.801573 5.948791 6.210477 0.000000 5.418807 4.514299 4.383891 2.421966 3.780024 5.492109 4.830486 2.800213 1.397548 5.448098 6.600900 2.423316 0.000000 5.402519 5.196152 5.247985 2.796687 4.278101 5.947481 5.109536 2.422784 2.423843 6.198757 6.887709 1.399335 1.398537 0.000000 4.798491 4.591011 5.427708 5.167921 4.355641 2.424144 3.805201 6.134682 5.399407 1.398052 2.796863 7.137954 6.516951 7.306007 0.000000 4.208321 5.547646 6.723743 5.813000 5.003965 2.429178 3.768433 6.310136 6.486757 2.803764 1.395269 7.355240 7.504184 7.896075 2.424852 0.000000 5.025866 5.580019 6.577607 6.012409 5.205482 2.800175 4.285567 6.761053 6.418824 2.423889 2.419088 7.764166 7.466478 8.081193 1.398363 1.399729 0.000000 5.172147 2.349874 1.303001 3.679357 3.253202 5.534476 4.605017 4.588764 3.850194 5.452693 6.852862 5.455789 4.857124 5.572501 6.711761 7.889201 7.827508 0.000000 6.641887 3.677544 2.392743 4.837841 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13244 0.85920 0.97216 0.85651 1.34458 0.96906 1.09089 0.42696 0.33966 0.18923 1.15975 0.83026 0.88852 0.76158 0.98738 1.07080 0.86172 0.10746 0.17232 0.17257 1.15972 0.83033 0.88871 0.73818 0.90492 0.93212 1.09075 0.00348 0.25402 0.26350 1.17432 0.81385 0.75520 0.40678 0.82112 0.87329 0.92992 0.12765 -0.03629 -0.21329 1.17429 0.81384 0.75830 0.43441 0.89699 0.87639 0.82272 0.12771 0.07101 0.20895 1.17433 0.81380 0.75690 0.43040 0.90623 0.79794 0.92070 -0.09314 0.20592 -0.23604 1.17453 0.81357 0.79154 0.37717 0.93925 0.68341 0.88000 0.07776 0.16351 0.05307 1.17436 0.81396 0.75285 0.55679 0.81295 0.87218 0.94215 0.16497 0.09715 0.20294 1.17436 0.81397 0.75277 0.54172 0.80658 0.89048 0.93024 0.18073 0.10437 0.16297 1.17438 0.81393 0.75653 0.56494 0.94827 0.74996 0.92105 0.11082 0.21226 0.06733 1.17438 0.81398 0.75508 0.54808 0.91638 0.74578 0.95562 0.04191 0.21151 0.19651 1.17438 0.81409 0.75459 0.51762 0.80922 0.88093 0.93196 0.16109 0.11717 0.07479 1.17438 0.81410 0.75479 0.51769 0.80975 0.87648 0.93657 0.18685 0.05851 0.11310 1.17439 0.81413 0.75615 0.52241 0.81367 0.88992 0.91504 0.21359 0.17004 -0.02700 1.17437 0.81409 0.75495 0.51595 0.91564 0.76878 0.94052 -0.03583 0.23306 0.16618 1.17438 0.81411 0.75487 0.52469 0.93878 0.76726 0.91826 0.11978 0.23365 -0.00718 1.17442 0.81410 0.75972 0.52041 0.93819 0.74943 0.92255 0.11451 0.21730 0.01820 1.17444 0.81426 0.77230 0.32029 0.84902 0.78151 0.91045 -0.01823 0.16397 0.03612 1.17419 0.81430 0.72743 0.70623 0.91298 0.91873 0.90965 0.19568 0.20850 0.20675 1.17416 0.81433 0.72715 0.69894 0.93537 0.93531 0.88142 0.23119 0.23026 0.14074 0.51201 0.20546 0.51643 0.22680 0.51532 0.22764 0.51175 0.21504 0.51886 0.24709 0.51927 0.24805 0.51917 0.24668 0.51853 0.24662 0.51872 0.24485 0.51839 0.24557 0.50989 0.26016 0.50800 0.24303 0.50913 0.25956 0.50609 0.23735 0.50435 0.24087 0.51180 0.25052 -1.3912 0.7292 1.8065 2.3938 -94.1226 -113.6507 -113.6628 3.5166 3.7566 -0.9623 13.0228 -6.5053 -6.5174 3.5166 3.7566 -0.9623 51.7184 52.5699 -10.0514 -55.7036 8.1370 1.1709 -1.1099 22.3725 -22.3033 -7.4502 -4587.8104 -2123.9627 -1034.7561 12.1883 13.4188 -112.0090 122.2321 25.5472 105.2883 -1141.5494 -944.3431 -520.0454 22.0596 -13.6160 -58.2658 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 0 248.19469999999984 AuxInfo=1/0/N:19,20,14,17,12,13,15,16,8,9,10,11,18,4,6,5,7,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.1/rA:36O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;;s1s5s6;s4;s4;s6;s6;s8;s9;s12s13;s10;s11;s15s16;s3;s18;s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.395706 0.000000 4.661051 1.371369 0.000000 3.069574 2.536875 3.019691 0.000000 2.419829 1.328859 2.387319 1.493981 0.000000 2.407916 2.924225 4.234006 3.864683 2.615062 0.000000 1.271841 2.352732 3.678370 2.624391 1.521330 1.500673 0.000000 2.927053 3.776082 4.393006 1.426499 2.548359 4.425867 3.058681 0.000000 4.482981 3.076513 2.930580 1.428074 2.532167 4.930210 3.889519 2.450832 0.000000 3.694918 3.011575 4.052911 4.262807 3.063472 1.421253 2.570549 5.103058 4.985352 0.000000 2.819361 4.193286 5.526788 5.078186 3.879925 1.422696 2.499918 5.391419 6.255308 2.452869 0.000000 4.262719 4.981393 5.355074 2.464024 3.839394 5.765373 4.450353 1.410678 2.821423 6.339919 6.725745 0.000000 5.444922 4.477704 4.247022 2.466164 3.828656 6.155111 5.053259 2.824997 1.409292 6.239715 7.429205 2.441044 0.000000 5.365481 5.274632 5.306780 2.855997 4.348740 6.519024 5.290240 2.453473 2.451197 6.838173 7.642951 1.413648 1.414675 0.000000 4.847280 4.299494 5.233143 5.660531 4.470700 2.455134 3.852258 6.458691 6.323835 1.411069 2.824732 7.670382 7.550300 8.161915 0.000000 4.219546 5.191736 6.437172 6.297156 5.063522 2.457943 3.805820 6.690254 7.365705 2.831286 1.408003 7.994231 8.559638 8.848411 2.450575 0.000000 5.061051 5.237352 6.315335 6.543669 5.304321 2.838059 4.336552 7.150583 7.397434 2.450027 2.445654 8.412051 8.615062 9.080167 1.414583 1.416603 0.000000 5.393161 2.343514 1.316800 3.904919 3.364937 5.205469 4.576077 5.153727 3.774168 5.153712 6.371819 6.046416 4.935508 5.965319 6.271267 7.298413 7.257071 0.000000 6.857338 3.704829 2.422925 5.014745 4.704028 6.564537 6.004414 6.284352 4.497421 6.314182 7.772457 6.972777 5.432524 6.615364 7.331460 8.612025 8.418411 1.509850 0.000000 5.169095 2.857727 2.487698 4.374103 3.714976 5.355523 4.619832 5.367438 4.617763 5.641033 6.289541 6.349191 5.740653 6.520526 6.753115 7.295592 7.502828 1.515546 2.612545 0.000000 2.165811 4.034502 4.902614 2.178145 2.757934 4.098642 2.715772 1.092634 3.440384 5.034822 4.822099 2.177391 3.917610 3.443787 6.332823 6.167085 6.819660 5.625040 6.897344 5.605300 0.000000 5.016216 2.796420 2.257529 2.183878 2.736313 5.017112 4.199052 3.443305 1.093729 4.819979 6.410988 3.915146 2.172017 3.440095 6.084527 7.406782 7.269887 3.144234 3.674629 4.273224 4.345991 0.000000 4.045513 2.541928 3.326150 3.767721 2.723378 2.182930 2.806186 4.810876 4.221351 1.092925 3.445477 5.948069 5.477723 6.238959 2.172969 3.924204 3.438786 4.532244 5.559952 5.277411 4.978346 3.915216 0.000000 2.463020 4.621647 5.987830 5.230305 4.150635 2.166735 2.659045 5.303350 6.536537 3.434970 1.095026 6.620861 7.637589 7.684236 3.919419 2.187015 3.447179 6.721851 8.188188 6.430165 4.552638 6.829099 4.337247 0.000000 4.654575 5.918286 6.382276 3.451544 4.715498 6.400387 5.086711 2.169430 3.917126 7.101125 7.200716 1.095738 3.436491 2.179264 8.392280 8.479601 9.014209 7.032780 7.992912 7.203665 2.499887 5.010849 6.817848 6.963963 0.000000 6.488075 5.152806 4.669875 3.454428 4.699959 7.014973 6.005545 3.920838 2.169826 6.938432 8.339546 3.436576 1.095872 2.180505 8.192652 9.408530 9.346119 5.270616 5.469535 6.233222 5.013455 2.493680 6.072724 8.618982 4.346090 0.000000 6.367923 6.352604 6.308182 3.951824 5.444492 7.577353 6.357467 3.446503 3.444166 7.879087 8.676294 2.183014 2.183282 1.095832 9.178291 9.872838 10.100214 6.906671 7.430796 7.469590 4.349626 4.344707 7.263738 8.691770 2.515922 2.516330 0.000000 5.815453 4.812100 5.521846 6.226045 5.119199 3.446317 4.740226 7.134749 6.680126 2.174143 3.920142 8.269508 7.874013 8.606739 1.095425 3.443409 2.179284 6.571360 7.451486 7.232232 7.136080 6.304538 2.499619 5.014783 9.050043 8.394584 9.591042 0.000000 4.870531 6.178417 7.443818 7.230364 6.019493 3.449900 4.673240 7.504689 8.363046 3.926797 2.173901 8.798124 9.532525 9.737513 3.443547 1.095514 2.181763 8.239603 9.577315 8.111517 6.874531 8.450127 5.019713 2.524796 9.194716 10.414446 10.746879 4.348976 0.000000 6.130499 6.246836 7.256738 7.608969 6.377131 3.934050 5.432348 8.223491 8.412629 3.442191 3.438713 9.464053 9.620632 10.108860 2.180392 2.182657 1.095992 8.175165 9.267416 8.441047 7.892889 8.236580 4.342450 4.356281 10.056571 10.314146 11.115267 2.510365 2.514018 0.000000 7.294681 4.403890 3.171893 5.294413 5.224843 7.319048 6.579118 6.430448 4.691155 7.196619 8.519833 6.958297 5.409461 6.519014 8.292111 9.456138 9.356718 2.166287 1.106878 2.887593 7.087760 4.005423 6.446395 8.836084 7.931600 5.372938 7.235498 8.463812 10.405077 10.244921 0.000000 7.144317 3.885359 2.520568 5.021530 4.823904 6.663623 6.189472 6.355525 4.274393 6.220327 7.958066 6.954889 5.137395 6.441943 7.191831 8.732121 8.394736 2.162551 1.101440 3.538676 7.073924 3.298715 5.336410 8.476677 8.020110 5.022498 7.215585 7.181204 9.750442 9.210125 1.797938 0.000000 7.501512 4.312708 3.150558 5.957942 5.456019 7.021606 6.622249 7.239109 5.541038 6.714431 8.138915 8.007139 6.526149 7.704714 7.590461 8.867069 8.622098 2.161904 1.107519 2.910736 7.772397 4.694420 6.034152 8.584305 9.017606 6.561350 8.533927 7.657653 9.792041 9.396543 1.777874 1.796189 0.000000 4.956086 3.219756 2.974470 4.072510 3.709762 5.630906 4.634594 4.849399 4.375072 6.104085 6.544064 5.720904 5.337090 5.943635 7.324149 7.687604 8.035078 2.174832 3.198237 1.107542 5.080093 4.262296 5.755981 6.535949 6.496960 5.892378 6.842452 7.886057 8.476013 9.030458 3.147581 4.083987 3.702435 0.000000 4.529989 2.550639 2.692459 4.383700 3.414324 4.581637 3.991461 5.319753 4.913871 4.980680 5.373454 6.471605 6.150272 6.839814 6.025963 6.346257 6.635713 2.160331 3.459084 1.106267 5.369798 4.645251 4.809060 5.493522 7.278090 6.767572 7.852946 6.599134 7.109785 7.565019 3.918857 4.271920 3.645694 1.778027 0.000000 6.190672 3.874244 3.361345 5.453858 4.807078 6.305575 5.664102 6.433396 5.598758 6.535575 7.164104 7.362477 6.657948 7.471515 7.548898 8.090184 8.266061 2.172603 2.708020 1.102557 6.667015 5.175028 6.182515 7.299530 8.202115 7.054280 8.374246 7.971969 8.861853 9.146172 2.845705 3.772976 2.640471 1.785836 1.807321 0.000000 0.4240490 0.2307753 0.1759259 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= 224 224 224 224 224 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 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= 10272 LenP2D= 32840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.64D-04 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -840.627436635441 -840.643669807591 -0.016233172149 -840.811152543601 -0.167482736010 -840.158954092442 0.652198451159 -840.900870519675 -0.741916427233 -840.944839098484 -0.043968578809 -840.953445179067 -0.008606080583 -840.954005827985 -0.000560648918 -840.954036209542 -0.000030381556 -840.954047252925 -0.000011043383 -840.953880557213 0.000166695712 -840.953879606812 0.000000950401 -840.953881062634 -0.000001455822 -840.953881119225 -0.000000056591 -840.953881185958 -0.000000066732 -840.953881188388 -0.000000002430 -840.953881188940 -0.000000000553 -840.953881188969 -0.000000000029 -840.953881188972 -0.000000000003 -840.953881189 19 8.376344422185e+02 -4.798008186665e+03 1.698919657461e+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= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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. -5.47335631e-01 2.86894680e-01 7.10712954e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 7 6 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 0.001584396 0.012039592 -0.079805528 0.007909381 -0.013334918 0.001012885 -0.002655130 -0.001041123 0.011691559 0.001369953 -0.012134031 0.001909650 0.011319803 0.014540864 -0.010508529 -0.003796832 -0.001411758 -0.006370939 -0.007177471 -0.014126125 0.068523312 0.004358611 0.000334745 -0.012001173 -0.001366113 -0.002774907 0.009456619 -0.008353142 -0.002037652 0.009137991 0.003548546 0.002530572 -0.010398957 -0.001985086 0.005891102 -0.007472208 -0.002264530 0.001211387 0.009942288 -0.006305842 0.009580434 0.000289538 -0.001524395 -0.002196150 0.009771830 0.006438066 0.002500316 -0.007137552 0.009869920 0.000173789 0.006612290 -0.007942665 -0.003450118 0.006620354 -0.001868047 -0.000572724 0.012059094 0.002721166 0.000047720 -0.013529384 0.000112748 -0.000612435 -0.000299682 0.000248088 -0.002289991 0.002012079 -0.001328597 -0.000553618 -0.000554753 -0.001615880 -0.000041954 -0.000802667 -0.000989821 0.002449776 -0.003641860 -0.001561762 0.001423622 0.004287660 -0.002808429 0.004008243 0.000544777 0.000321917 -0.000868166 0.004280967 0.003975127 0.001161441 -0.002074634 0.003556732 0.000158651 0.002205444 -0.005479515 0.000953879 -0.002087412 0.003054635 0.001624485 -0.001199345 -0.002696546 -0.004452093 -0.002696241 0.000737529 0.003538942 -0.001526217 0.004027556 -0.000515191 -0.001565567 -0.003434369 -0.001756605 0.003314309 0.079805528 0.011575975 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -840.969868848906 -840.969883390273 -0.000014541367 -840.969882048668 0.000001341605 -840.969883497831 -0.000001449163 -840.969883527053 -0.000000029222 -840.969883537887 -0.000000010834 -840.969883538798 -0.000000000911 -840.969883538843 -0.000000000045 -840.969883538826 0.000000000016 -840.969883539 9 8.366781257406e+02 -4.755218321229e+03 1.678217924412e+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= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.755084 -14.043703 -14.038410 -9.992061 -9.961303 -9.960692 -9.925009 -9.919916 -9.916310 -9.913420 -9.911692 -9.911604 -9.910137 -9.909741 -9.908379 -9.906531 -9.906379 -9.903274 -9.902541 -9.902432 -0.951157 -0.933378 -0.803441 -0.781634 -0.773675 -0.707743 -0.691887 -0.680020 -0.674959 -0.674361 -0.644163 -0.612301 -0.571280 -0.552266 -0.546345 -0.543967 -0.507262 -0.489313 -0.467324 -0.443936 -0.433866 -0.427269 -0.414656 -0.406703 -0.405310 -0.397960 -0.391593 -0.383198 -0.378529 -0.374945 -0.366313 -0.363376 -0.357300 -0.355432 -0.336885 -0.331754 -0.320928 -0.319014 -0.316853 -0.314486 -0.311265 -0.300289 -0.299526 -0.250004 -0.234271 -0.231010 -0.227282 -0.211905 -0.206431 -0.193434 -0.105738 -0.076729 -0.045047 -0.039089 -0.035706 -0.017637 0.011638 0.088393 0.093549 0.098449 0.100378 0.104401 0.111112 0.120080 0.127966 0.128766 0.134728 0.136422 0.139502 0.145791 0.153232 0.159098 0.161986 0.164273 0.170025 0.174462 0.184541 0.191150 0.199950 0.203384 0.211201 0.214435 0.221152 0.224068 0.234917 0.236319 0.242471 0.256167 0.264045 0.272338 0.273603 0.277497 0.280818 0.285144 0.292745 0.297473 0.302601 0.307683 0.312887 0.327078 0.328140 0.341653 0.343577 0.354053 0.356688 0.360156 0.364842 0.368437 0.372510 0.376028 0.380680 0.388941 0.394857 0.399717 0.400915 0.405218 0.408947 0.414433 0.419728 0.429517 0.431779 0.440722 0.443746 0.457691 0.463873 0.476871 0.482367 0.485670 0.503216 0.515011 0.524494 0.528301 0.543362 0.550946 0.567658 0.587494 0.591704 0.597864 0.610132 0.617330 0.622978 0.640041 0.646473 0.653957 0.664757 0.676761 0.704005 0.707775 0.727353 0.730689 0.745979 0.760694 0.780107 0.825361 0.846797 0.855970 0.878039 0.889819 0.904112 0.911268 0.914659 0.944311 0.945182 0.963243 0.969513 0.985307 0.989791 1.012142 1.036608 1.040332 1.060800 1.066074 1.082716 1.097779 1.116964 1.125322 1.129805 1.143377 1.173261 1.188729 1.218071 1.233429 1.266372 1.272043 1.304370 1.342067 1.377020 1.409182 1.477148 1.495669 1.506646 1.712903 22.270278 22.409345 22.412288 22.509835 22.549922 22.555380 22.559807 22.601516 22.614834 22.621378 22.623957 22.666666 22.680301 22.685543 22.700501 22.770676 22.778568 31.476696 31.541629 41.556238 29.116897 22.045334 22.045910 15.954933 15.958207 15.953731 15.954725 15.953618 15.956095 15.954275 15.955612 15.955685 15.955880 15.954482 15.955502 15.955346 15.954256 15.955806 15.954086 15.955787 2.533239 2.117569 1.848791 1.504720 1.562063 1.627573 1.625344 1.619730 1.612889 1.667787 1.380014 1.739923 1.591059 1.468552 1.506131 1.565412 1.667704 1.194269 1.106336 1.342505 1.365558 1.396274 1.232007 1.060896 1.392017 1.384586 1.288251 1.363607 1.203837 1.315280 1.744172 1.233299 1.011253 1.321239 1.242315 1.135458 1.463572 1.443024 1.327171 1.500609 1.447523 1.479270 1.426287 1.405056 1.256839 1.234907 1.162156 1.885238 1.906746 1.982836 1.895792 1.616544 1.631431 1.440017 1.537243 1.652815 1.833015 1.226824 1.334338 1.409245 1.493581 1.300322 1.518554 1.058006 1.146747 1.091433 1.208098 1.235364 1.137336 1.245415 1.566269 1.300189 1.061119 1.176621 1.744350 1.325201 1.951583 1.587120 1.267452 1.323297 1.165339 1.643110 1.168958 1.056224 1.013399 1.371969 1.278715 1.282311 1.246185 1.422262 1.486903 1.513311 1.370274 1.551641 1.387148 1.491806 1.970218 1.572018 1.374868 1.471188 1.470356 1.472586 1.324650 1.892015 1.910432 1.730326 1.817559 2.036966 1.614936 1.562926 1.805676 1.736231 1.718061 1.697398 1.894018 1.951225 1.794940 1.770392 2.095824 2.032363 2.367833 2.146467 2.079634 1.807594 2.263404 1.720350 1.975211 2.728697 1.863442 2.137396 2.308168 2.499190 1.911932 2.669755 2.203376 2.232023 2.186253 2.118645 2.079142 3.213347 3.299709 1.971337 2.033700 2.006108 2.121823 2.331053 2.164457 2.570786 2.390860 2.588591 2.349913 2.415635 2.240027 2.727924 2.592827 2.626573 2.619585 2.956205 2.911664 2.836107 2.906824 2.850102 2.843727 2.735140 2.873028 2.951701 2.811636 2.944702 2.967093 2.669769 2.844832 2.963393 2.722496 2.845436 2.668332 2.658587 2.611247 2.577685 2.580866 2.717456 2.586159 2.907942 2.679408 2.746151 2.898058 2.770632 3.297879 3.261642 3.745086 3.190834 3.095348 5.105354 57.414200 57.414294 57.410331 57.415383 57.406739 57.407235 57.408752 57.400698 57.396048 57.388284 57.388728 57.386701 57.395865 57.396794 57.394568 57.381483 57.380283 80.087735 80.047643 105.842971 8.366781257406D+02 PT5689.300S 2018-03-16T07:40:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N C 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 -0.180699 -0.012365 -0.065722 0.347438 -0.184612 0.322955 0.046183 -0.390302 -0.358185 -0.319461 -0.359244 -0.235835 -0.242220 -0.242351 -0.247720 -0.238594 -0.228822 0.195868 -0.774433 -0.768883 0.282524 0.256769 0.257042 0.273209 0.234046 0.232682 0.234154 0.234859 0.236423 0.236047 0.229952 0.248977 0.231313 0.256561 0.254773 0.237672 0.00000 -9.96069 -9.92501 -9.91992 -9.91631 -9.91342 -9.91169 -9.91160 -9.91014 -9.90974 -9.90838 -9.90653 -9.90638 -9.90327 -9.90254 -9.90243 -0.95116 -0.93338 -0.80344 -0.78163 -0.77368 -0.70774 -0.69189 -0.68002 -0.67496 -0.67436 -0.64416 -0.61230 -0.57128 -0.55227 -0.54635 -0.54397 -0.50726 -0.48931 -0.46732 -0.44394 -0.43387 -0.42727 -0.41466 -0.40670 -0.40531 -0.39796 -0.39159 -0.38320 -0.37853 -0.37495 -0.36631 -0.36338 -0.35730 -0.35543 -0.33689 -0.33175 -0.32093 -0.31901 -0.31685 -0.31449 -0.31126 -0.30029 -0.29953 -0.25000 -0.23427 -0.23101 -0.22728 -0.21190 -0.20643 -0.19343 -0.10574 -0.07673 -0.04505 -0.03909 -0.03571 -0.01764 0.01164 0.08839 0.09355 0.09845 0.10038 0.10440 0.11111 0.12008 0.12797 0.12877 0.13473 0.13642 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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0.296960 0.278001 0.254195 0.273463 0.228603 0.227042 0.230000 0.229693 0.230833 0.231129 0.230043 0.247278 0.232312 0.250150 0.262298 0.228169 0.00000 -6.55430708e-01 -6.78221334e-01 6.42298344e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6659 -1.7239 1.6326 2.9004 -96.0652 -108.3626 -115.7529 -0.8008 0.2423 -0.3890 10.6617 -1.6357 -9.0260 -0.8008 0.2423 -0.3890 56.3930 8.9404 -23.3957 -53.5100 -24.4178 5.7824 9.0360 -3.4291 -24.6582 -2.0130 -4670.4161 -2499.5905 -943.2116 175.6393 32.6166 310.1986 156.9856 112.6654 212.5656 -1189.0775 -937.2147 -590.2295 62.8652 33.1694 75.4859 0 -840.9698835 5.021E-9 3.17E-5 7.9267082,-1.2160994,-6.7106088,-0.595375,0.18017,-0.2892024 C01 [X(C17H16N2O1)] -0.6554307 -0.6782213 0.6422983 @ 0.000031156 0.000007221 -0.000016019 0.000148601 0.000002688 -0.000114266 -0.000122603 0.000021168 0.000127452 -0.000052490 0.000012464 0.000055449 0.000014276 -0.000070464 0.000024267 0.000054458 -0.000015848 -0.000049149 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-0.000000691 -0.000009060 -0.000001872 0.000002057 0.000010980 -0.000000845 0.000016192 0.000020240 -0.000013750 -0.000003363 0.000020048 248.19469999999984 AuxInfo=1/0/N:19,20,14,17,12,13,15,16,8,9,10,11,18,4,6,5,7,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.1/rA:36O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;;s1s5s6;s4;s4;s6;s6;s8;s9;s12s13;s10;s11;s15s16;s3;s18;s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000271090 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:19,20,14,17,12,13,15,16,8,9,10,11,18,4,6,5,7,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.1/rA:36O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;;s1s5s6;s4;s4;s6;s6;s8;s9;s12s13;s10;s11;s15s16;s3;s18;s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13543.inp" -scrdir="/scratch/" chk=000271090-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 000271090 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 14 14 12 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 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000213 0.000055 0.036009 0.010224 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.422589e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1399.3523770996 232 544 232 70 70 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 0 248.19469999999984 AuxInfo=1/0/N:19,20,14,17,12,13,15,16,8,9,10,11,18,4,6,5,7,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.1/rA:36O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;;s1s5s6;s4;s4;s6;s6;s8;s9;s12s13;s10;s11;s15s16;s3;s18;s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.395706 0.000000 4.661050 1.371369 0.000000 3.069574 2.536876 3.019692 0.000000 2.419828 1.328860 2.387320 1.493981 0.000000 2.407916 2.924225 4.234006 3.864683 2.615062 0.000000 1.271840 2.352732 3.678371 2.624391 1.521330 1.500673 0.000000 2.927053 3.776083 4.393006 1.426499 2.548358 4.425867 3.058681 0.000000 4.482981 3.076513 2.930581 1.428074 2.532168 4.930211 3.889519 2.450833 0.000000 3.694918 3.011576 4.052911 4.262807 3.063472 1.421253 2.570549 5.103058 4.985353 0.000000 2.819362 4.193287 5.526788 5.078187 3.879925 1.422697 2.499919 5.391419 6.255309 2.452869 0.000000 4.262719 4.981393 5.355075 2.464024 3.839394 5.765373 4.450353 1.410678 2.821423 6.339919 6.725745 0.000000 5.444922 4.477705 4.247022 2.466164 3.828656 6.155111 5.053259 2.824998 1.409291 6.239715 7.429206 2.441045 0.000000 5.365480 5.274632 5.306780 2.855997 4.348739 6.519023 5.290240 2.453474 2.451196 6.838172 7.642951 1.413649 1.414675 0.000000 4.847280 4.299494 5.233142 5.660531 4.470700 2.455134 3.852258 6.458691 6.323836 1.411069 2.824732 7.670382 7.550300 8.161915 0.000000 4.219547 5.191736 6.437172 6.297156 5.063523 2.457944 3.805821 6.690254 7.365706 2.831286 1.408003 7.994231 8.559638 8.848411 2.450575 0.000000 5.061051 5.237352 6.315335 6.543668 5.304321 2.838058 4.336552 7.150582 7.397434 2.450027 2.445654 8.412051 8.615062 9.080167 1.414583 1.416603 0.000000 5.393160 2.343514 1.316800 3.904919 3.364937 5.205469 4.576077 5.153728 3.774168 5.153711 6.371820 6.046416 4.935508 5.965319 6.271267 7.298413 7.257070 0.000000 6.857337 3.704829 2.422925 5.014746 4.704028 6.564538 6.004415 6.284352 4.497421 6.314182 7.772458 6.972777 5.432524 6.615364 7.331460 8.612025 8.418411 1.509850 0.000000 5.169094 2.857726 2.487698 4.374103 3.714975 5.355522 4.619831 5.367438 4.617763 5.641033 6.289540 6.349191 5.740653 6.520526 6.753114 7.295592 7.502827 1.515546 2.612545 0.000000 2.165811 4.034502 4.902614 2.178145 2.757933 4.098642 2.715772 1.092634 3.440384 5.034822 4.822100 2.177392 3.917611 3.443787 6.332823 6.167086 6.819660 5.625040 6.897345 5.605300 0.000000 5.016216 2.796420 2.257530 2.183879 2.736314 5.017112 4.199053 3.443305 1.093730 4.819979 6.410989 3.915146 2.172017 3.440094 6.084527 7.406783 7.269887 3.144234 3.674629 4.273224 4.345992 0.000000 4.045512 2.541928 3.326150 3.767721 2.723378 2.182930 2.806186 4.810876 4.221352 1.092925 3.445477 5.948068 5.477723 6.238959 2.172969 3.924205 3.438785 4.532243 5.559952 5.277410 4.978346 3.915216 0.000000 2.463020 4.621647 5.987829 5.230304 4.150634 2.166735 2.659044 5.303349 6.536537 3.434969 1.095026 6.620861 7.637589 7.684235 3.919418 2.187016 3.447179 6.721851 8.188188 6.430164 4.552638 6.829099 4.337246 0.000000 4.654574 5.918286 6.382276 3.451543 4.715498 6.400387 5.086711 2.169430 3.917126 7.101126 7.200717 1.095737 3.436492 2.179264 8.392280 8.479601 9.014209 7.032780 7.992912 7.203664 2.499888 5.010848 6.817848 6.963963 0.000000 6.488075 5.152807 4.669875 3.454429 4.699959 7.014973 6.005545 3.920839 2.169826 6.938432 8.339546 3.436577 1.095872 2.180505 8.192652 9.408530 9.346119 5.270616 5.469536 6.233223 5.013456 2.493680 6.072724 8.618981 4.346090 0.000000 6.367922 6.352604 6.308183 3.951824 5.444492 7.577353 6.357467 3.446503 3.444165 7.879087 8.676295 2.183014 2.183282 1.095833 9.178291 9.872839 10.100214 6.906671 7.430797 7.469590 4.349626 4.344707 7.263738 8.691770 2.515922 2.516330 0.000000 5.815454 4.812101 5.521846 6.226045 5.119199 3.446317 4.740227 7.134749 6.680127 2.174144 3.920142 8.269508 7.874014 8.606739 1.095426 3.443409 2.179284 6.571360 7.451487 7.232232 7.136080 6.304538 2.499619 5.014783 9.050043 8.394584 9.591043 0.000000 4.870531 6.178417 7.443817 7.230364 6.019492 3.449899 4.673239 7.504688 8.363046 3.926797 2.173900 8.798124 9.532525 9.737512 3.443547 1.095513 2.181762 8.239603 9.577315 8.111516 6.874530 8.450126 5.019712 2.524796 9.194716 10.414446 10.746878 4.348976 0.000000 6.130499 6.246836 7.256738 7.608968 6.377131 3.934050 5.432348 8.223490 8.412630 3.442191 3.438712 9.464052 9.620632 10.108860 2.180392 2.182657 1.095993 8.175164 9.267416 8.441046 7.892889 8.236580 4.342450 4.356281 10.056571 10.314146 11.115267 2.510364 2.514017 0.000000 7.294681 4.403890 3.171892 5.294414 5.224843 7.319048 6.579118 6.430449 4.691155 7.196619 8.519834 6.958298 5.409461 6.519014 8.292110 9.456138 9.356717 2.166287 1.106877 2.887594 7.087760 4.005423 6.446395 8.836084 7.931601 5.372939 7.235498 8.463812 10.405077 10.244921 0.000000 7.144317 3.885358 2.520568 5.021531 4.823904 6.663623 6.189472 6.355525 4.274393 6.220327 7.958067 6.954889 5.137395 6.441942 7.191830 8.732121 8.394735 2.162551 1.101440 3.538677 7.073924 3.298715 5.336409 8.476677 8.020110 5.022498 7.215585 7.181205 9.750441 9.210124 1.797938 0.000000 7.501512 4.312708 3.150558 5.957942 5.456020 7.021606 6.622250 7.239109 5.541039 6.714431 8.138915 8.007139 6.526149 7.704714 7.590460 8.867070 8.622097 2.161904 1.107519 2.910736 7.772397 4.694420 6.034151 8.584304 9.017606 6.561350 8.533927 7.657653 9.792040 9.396543 1.777873 1.796189 0.000000 4.956085 3.219755 2.974470 4.072510 3.709762 5.630906 4.634593 4.849400 4.375073 6.104084 6.544065 5.720904 5.337091 5.943635 7.324148 7.687604 8.035077 2.174832 3.198237 1.107542 5.080092 4.262296 5.755980 6.535948 6.496960 5.892379 6.842452 7.886058 8.476012 9.030458 3.147582 4.083987 3.702435 0.000000 4.529989 2.550639 2.692459 4.383700 3.414324 4.581636 3.991461 5.319753 4.913871 4.980680 5.373454 6.471605 6.150272 6.839813 6.025962 6.346257 6.635712 2.160331 3.459084 1.106266 5.369798 4.645251 4.809059 5.493522 7.278089 6.767572 7.852946 6.599134 7.109784 7.565019 3.918857 4.271920 3.645694 1.778027 0.000000 6.190672 3.874244 3.361345 5.453858 4.807077 6.305575 5.664102 6.433396 5.598758 6.535575 7.164104 7.362477 6.657948 7.471515 7.548897 8.090184 8.266060 2.172603 2.708020 1.102558 6.667015 5.175028 6.182514 7.299530 8.202115 7.054281 8.374246 7.971969 8.861852 9.146172 2.845705 3.772976 2.640471 1.785836 1.807321 0.000000 C17H16N2O 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 0 248.19469999999984 AuxInfo=1/0/N:19,20,14,17,12,13,15,16,8,9,10,11,18,4,6,5,7,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.1/rA:36O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;;s1s5s6;s4;s4;s6;s6;s8;s9;s12s13;s10;s11;s15s16;s3;s18;s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4240490 0.2307753 0.1759259 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= 10272 LenP2D= 32840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.65D-04 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -840.647203423586 -840.365545593291 0.281657830295 -840.599114672627 -0.233569079336 -840.605757333596 -0.006642660969 -840.931470788465 -0.325713454868 -840.949431332738 -0.017960544274 -840.966095048573 -0.016663715835 -840.969702936632 -0.003607888059 -840.969955533780 -0.000252597148 -840.969984858133 -0.000029324353 -840.969989315120 -0.000004456987 -840.969939977477 0.000049337643 -840.969940091369 -0.000000113892 -840.969940213082 -0.000000121712 -840.969940481073 -0.000000267992 -840.969940586150 -0.000000105077 -840.969940590949 -0.000000004799 -840.969940591071 -0.000000000122 -840.969940591168 -0.000000000096 -840.969940591186 -0.000000000018 -840.969940591 20 8.366777582323e+02 -4.755217685233e+03 1.678217609310e+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= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605155. 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= 1.13D-14 1.00D-09 XBig12= 6.43D+02 1.44D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 2.22D+02 2.03D+00. 108 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 9.29D-01 7.58D-02. 108 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 3.99D-04 1.41D-03. 78 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 7.83D-08 1.86D-05. 9 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 8.74D-12 2.04D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 2.11D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 522 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.564 3.633 225.629 9.048 -21.767 157.099 458.915 14.380 462.384 25.492 -108.174 340.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2775.800S 2018-03-16T07:52:20.000+01:00 -18.75508 -14.04372 -14.03843 -9.99206 -9.96132 -9.96070 -9.92501 -9.91991 -9.91631 -9.91342 -9.91169 -9.91160 -9.91015 -9.90974 -9.90839 -9.90654 -9.90639 -9.90327 -9.90255 -9.90243 -0.95116 -0.93338 -0.80345 -0.78163 -0.77369 -0.70775 -0.69189 -0.68002 -0.67496 -0.67436 -0.64416 -0.61230 -0.57128 -0.55227 -0.54635 -0.54397 -0.50726 -0.48933 -0.46733 -0.44394 -0.43387 -0.42727 -0.41466 -0.40671 -0.40531 -0.39796 -0.39159 -0.38320 -0.37853 -0.37494 -0.36631 -0.36338 -0.35730 -0.35543 -0.33689 -0.33175 -0.32093 -0.31902 -0.31685 -0.31449 -0.31127 -0.30029 -0.29953 -0.25000 -0.23427 -0.23101 -0.22728 -0.21191 -0.20643 -0.19344 -0.10574 -0.07673 -0.04505 -0.03909 -0.03571 -0.01764 0.01164 0.08839 0.09354 0.09844 0.10038 0.10438 0.11111 0.12007 0.12797 0.12877 0.13472 0.13641 0.13950 0.14578 0.15323 0.15910 0.16197 0.16427 0.17002 0.17445 0.18454 0.19113 0.19994 0.20340 0.21122 0.21445 0.22115 0.22405 0.23487 0.23632 0.24247 0.25617 0.26403 0.27235 0.27360 0.27749 0.28080 0.28514 0.29272 0.29747 0.30260 0.30766 0.31293 0.32705 0.32814 0.34164 0.34358 0.35404 0.35667 0.36013 0.36483 0.36843 0.37248 0.37601 0.38064 0.38891 0.39483 0.39968 0.40092 0.40518 0.40894 0.41442 0.41971 0.42951 0.43178 0.44068 0.44375 0.45770 0.46386 0.47685 0.48237 0.48568 0.50321 0.51502 0.52451 0.52827 0.54337 0.55091 0.56764 0.58749 0.59171 0.59786 0.61012 0.61732 0.62297 0.64000 0.64645 0.65398 0.66478 0.67675 0.70399 0.70777 0.72736 0.73068 0.74599 0.76067 0.78015 0.82536 0.84680 0.85599 0.87803 0.88982 0.90412 0.91128 0.91467 0.94431 0.94520 0.96325 0.96954 0.98530 0.98978 1.01212 1.03660 1.04034 1.06083 1.06608 1.08271 1.09777 1.11697 1.12532 1.12980 1.14338 1.17326 1.18874 1.21807 1.23342 1.26636 1.27205 1.30436 1.34207 1.37694 1.40916 1.47715 1.49566 1.50664 1.71290 22.27027 22.40934 22.41228 22.50983 22.54992 22.55537 22.55980 22.60151 22.61484 22.62137 22.62395 22.66667 22.68030 22.68553 22.70050 22.77068 22.77856 31.47668 31.54161 41.55625 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 N N C 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 -0.247513 -0.078982 -0.097713 0.321415 -0.100560 0.323917 0.059823 -0.367897 -0.341448 -0.306247 -0.360559 -0.242333 -0.251749 -0.237826 -0.245370 -0.234386 -0.227079 0.212321 -0.754792 -0.753442 0.297017 0.278000 0.254228 0.273455 0.228582 0.227104 0.230007 0.229716 0.230832 0.231120 0.230063 0.247277 0.232320 0.250183 0.262318 0.228200 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 N N C C C C C C C C C C C C C C C C C -0.247513 -0.078982 -0.097713 0.321415 -0.100560 0.323917 0.059823 -0.070880 -0.063448 -0.052019 -0.087104 -0.013752 -0.024645 -0.007819 -0.015654 -0.003554 0.004041 0.212321 -0.045132 -0.012741 0.00000 -5.16163826e-01 9.41276040e-01 -3.86321812e-01 2.68564253e+02 3.63281316e+00 2.25629343e+02 9.04790268e+00 -2.17674040e+01 1.57098861e+02 -8.3618 -1.5829 -0.0007 -0.0005 0.0005 4.4318 21.6297 23.3577 43.4612 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 21.4194 23.2269 43.4496 46.0928 57.5798 89.8074 108.2271 125.0929 146.1382 159.8390 181.5490 195.6254 232.4796 260.7771 295.5911 310.6254 349.8126 398.9772 400.1834 402.3554 415.6730 441.5841 456.6992 504.4315 540.3251 556.6432 613.3064 615.0569 658.8761 666.0129 690.2074 699.5138 704.3694 713.4463 779.6344 783.4360 808.5883 847.2575 856.3275 863.1222 931.7721 946.4888 948.1714 960.0621 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1.2037 1.2897 2.3255 4.0607 4.0309 1.3408 1.5019 6.3273 1.2434 8.9896 1.2526 2.3582 2.2748 1.0758 1.1029 1.0534 1.1171 2.1392 2.1230 7.3604 9.4146 5.9030 6.3697 5.8718 6.0451 6.4286 1.0374 1.0376 1.0967 1.0962 1.1001 1.0985 1.0851 1.0853 1.0897 1.0890 1.0943 1.0937 1.0980 1.0979 1.0963 1.0970 0.0013 0.0015 0.0042 0.0045 0.0076 0.0147 0.0206 0.0147 0.0455 0.0542 0.0238 0.0831 0.1300 0.1970 0.2124 0.2985 0.2653 0.3279 0.3047 0.3033 0.3871 0.4484 0.5311 0.7573 0.9307 0.9578 1.4228 1.4304 1.4274 1.8028 0.7374 0.6450 1.0289 0.5800 0.6956 1.5289 1.1938 2.5426 0.5397 0.5454 1.0233 0.7711 0.7471 0.8583 0.8009 0.8418 3.2939 2.9333 0.8058 0.7947 0.7892 1.7949 1.4304 1.5537 1.1362 1.1623 1.1071 1.9048 0.8639 0.8573 1.0003 1.0922 1.9970 3.8645 3.9639 1.3727 1.5628 7.0398 1.3986 10.1826 1.4336 2.8491 2.7561 1.3311 1.3770 1.3228 1.4180 2.7459 2.7276 10.1221 13.1677 8.6476 9.4738 8.9155 9.1961 9.8475 5.3987 5.4132 6.0044 6.0261 6.2236 6.2665 6.2442 6.2564 6.3190 6.3299 6.4113 6.4093 6.4766 6.4808 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