Gaussian 09 GINC-KIMIK2066 CBGUSER 000040636 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.0972 0 1 AuxInfo=1/0/N:11,10,13,9,8,7,12,6,5,4,3,2,1/CRV:7.3,9.2,11.1,12.1/rA:29OO1O1NN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s2s4;s1s4;s4;s6;s7;s8;s9;s1s3;s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20111.inp" -scrdir="/scratch/" chk=000040636.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000040636 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 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 (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 1 1 2 3 4 4 4 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 6 12 5 12 5 6 7 8 14 9 15 16 10 17 18 11 19 20 21 22 23 24 25 26 13 27 28 29 1.4531 1.363 1.2367 1.2233 1.3185 1.4849 1.4714 1.5462 1.0997 1.5239 1.0996 1.0979 1.5218 1.0962 1.0964 1.5221 1.0969 1.097 1.0943 1.0946 1.0946 1.0946 1.0945 1.0946 1.4986 1.093 1.0938 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 6 2 1 1 1 4 4 8 4 4 4 9 9 15 6 6 6 10 10 17 7 7 7 11 11 19 8 8 8 21 21 22 9 9 9 24 24 25 1 1 3 12 12 12 27 27 28 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 6 7 7 4 4 8 14 8 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 3 13 13 27 28 29 28 29 29 118.0858 113.5421 113.4767 109.7782 111.1129 112.3198 108.2409 105.7871 112.793 109.454 107.9215 112.3944 111.241 111.4308 109.8353 105.91 105.6902 113.4786 110.5214 110.3796 108.1824 106.6195 107.4042 112.7426 110.209 109.7079 108.2714 108.8422 106.8818 111.4025 110.8506 110.2239 108.3474 107.8356 108.0622 110.9253 110.2928 110.9359 108.1392 108.3333 108.1138 126.6412 109.3792 123.9795 109.8004 109.3597 109.8407 108.5514 110.6672 108.5878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 6 6 6 7 5 5 5 7 7 7 5 5 5 6 6 6 1 1 1 4 4 4 14 14 14 4 4 4 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 1 1 1 3 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 6 6 6 12 12 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 4 8 14 3 13 2 2 1 8 14 1 8 14 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 59.0282 -175.7854 -60.3258 0.0042 179.8756 83.7235 -150.0027 -171.563 65.7848 -54.3751 60.2336 -62.4186 177.4215 82.6107 -41.0249 -158.6878 -149.1497 87.2147 -30.4482 57.074 178.7995 -62.531 -178.0199 -56.2943 62.3752 -56.9834 64.7421 -176.5884 -179.1012 -57.9999 59.4234 -54.6856 66.4157 -176.161 59.003 -179.8957 -62.4724 -62.2604 58.4746 178.0712 174.7182 -64.5468 55.0498 59.4668 -179.7982 -60.2016 60.2272 -179.9873 -60.2267 -61.9714 57.8141 177.5747 -177.8077 -58.0222 61.7384 60.9096 179.9164 -61.0079 -119.2149 -0.208 118.8677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5773 LenP2D= 19328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.64D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00094 0.00176 0.00253 0.00325 0.00398 0.00480 0.00548 0.00818 0.02141 0.03287 0.03715 0.03751 0.04350 0.04442 0.04674 0.04877 0.04970 0.05492 0.05533 0.05592 0.05601 0.05651 0.05892 0.06834 0.07262 0.07783 0.08196 0.08307 0.10095 0.12057 0.12191 0.13001 0.14516 0.15811 0.15942 0.15989 0.16005 0.16029 0.16070 0.16088 0.16511 0.16559 0.19012 0.20914 0.21753 0.22084 0.22539 0.22891 0.23720 0.25571 0.26276 0.27588 0.28763 0.30020 0.30244 0.30616 0.32740 0.33740 0.33818 0.33988 0.34032 0.34085 0.34133 0.34146 0.34243 0.34287 0.34294 0.34306 0.34337 0.34396 0.34408 0.34510 0.34511 0.35006 0.37805 0.44204 0.50173 0.55755 0.85408 0.92436 RFO step: Lambda=-9.77761678D-09. 1 2 0.00064254 0.00000037 0.00000041 0.00000022 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 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 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 2.81050 2.67705 2.43026 2.35426 2.62858 2.79424 2.79746 2.90206 2.09237 2.92185 2.08833 2.08587 2.91402 2.09123 2.09175 2.91565 2.08997 2.09051 2.08583 2.08921 2.08690 2.09033 2.08716 2.09094 2.85684 2.08781 2.07741 2.08423 2.04910 2.12924 2.00403 2.14981 2.00775 1.89150 1.87644 1.91900 1.97294 1.85443 1.94895 1.97625 1.88400 1.87802 1.91256 1.92150 1.88913 1.95928 1.86822 1.91084 1.92332 1.92639 1.87296 1.94470 1.89229 1.90787 1.92574 1.92308 1.86829 1.93690 1.93827 1.93080 1.88802 1.88682 1.88107 1.93976 1.93563 1.94518 1.87836 1.88161 1.88053 2.15051 1.91437 2.21830 1.91779 1.91445 1.92800 1.90793 1.87265 1.92256 1.66684 -2.47836 -0.35320 0.02247 -3.11770 -0.04107 3.11582 -2.41200 1.79307 -0.35040 0.71301 -1.36510 2.77461 1.34490 -0.77554 -2.81075 -1.78119 2.38155 0.34634 1.13190 -3.03873 -1.01389 -3.06449 -0.95193 1.07291 -0.97449 1.13808 -3.12027 -3.10456 -0.98203 1.04892 -1.00025 1.12228 -3.12995 1.07560 -3.08505 -1.05409 -1.07603 1.02479 3.11280 3.12659 -1.05578 1.03223 1.06097 -3.12139 -1.03338 1.04348 3.13226 -1.05581 -1.05951 1.02927 3.12439 -3.11882 -1.03004 1.06508 1.16904 -3.01629 -0.89376 -1.97106 0.12680 2.24932 -0.00003 0.00001 0.00004 -0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 -0.00002 -0.00002 0.00001 0.00005 -0.00003 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00004 -0.00003 -0.00002 0.00003 0.00003 -0.00007 -0.00002 0.00002 -0.00004 0.00008 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00004 0.00000 0.00002 -0.00008 0.00006 0.00003 -0.00068 -0.00068 -0.00064 -0.00004 0.00001 -0.00007 0.00002 0.00064 0.00070 0.00061 0.00054 0.00060 0.00051 -0.00063 -0.00066 -0.00067 -0.00054 -0.00057 -0.00058 0.00002 0.00004 0.00002 0.00002 0.00004 0.00002 0.00005 0.00007 0.00005 0.00001 0.00000 0.00001 0.00006 0.00005 0.00006 0.00006 0.00006 0.00006 0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 0.00004 0.00003 0.00004 0.00015 0.00016 0.00015 0.00016 0.00016 0.00015 0.00015 0.00015 0.00014 0.00122 0.00109 0.00115 0.00128 0.00115 0.00121 -0.00009 0.00004 0.00005 -0.00001 -0.00011 0.00006 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00005 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00007 0.00002 0.00002 -0.00002 -0.00007 0.00011 0.00019 0.00014 0.00014 -0.00005 0.00004 0.00015 -0.00004 -0.00030 -0.00029 -0.00027 -0.00010 -0.00008 -0.00006 0.00003 0.00000 0.00001 -0.00017 -0.00019 -0.00018 -0.00009 -0.00009 -0.00009 -0.00013 -0.00014 -0.00013 -0.00011 -0.00012 -0.00011 -0.00018 -0.00017 -0.00018 -0.00015 -0.00014 -0.00015 -0.00015 -0.00014 -0.00015 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 -0.00014 -0.00014 -0.00014 -0.00015 -0.00015 -0.00015 -0.00013 -0.00013 -0.00013 0.00068 0.00062 0.00079 0.00077 0.00072 0.00088 -0.00002 0.00001 0.00003 0.00000 -0.00006 0.00003 0.00004 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00004 -0.00004 0.00004 0.00001 -0.00004 0.00003 0.00000 -0.00005 0.00000 -0.00002 0.00001 0.00005 -0.00002 0.00006 -0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00011 0.00003 0.00004 -0.00011 0.00000 0.00014 -0.00049 -0.00054 -0.00051 -0.00010 0.00005 0.00008 -0.00001 0.00034 0.00042 0.00035 0.00045 0.00052 0.00045 -0.00060 -0.00066 -0.00066 -0.00070 -0.00076 -0.00076 -0.00007 -0.00005 -0.00007 -0.00011 -0.00010 -0.00011 -0.00006 -0.00005 -0.00007 -0.00017 -0.00017 -0.00018 -0.00009 -0.00009 -0.00010 -0.00008 -0.00008 -0.00009 0.00005 0.00004 0.00005 0.00004 0.00004 0.00004 0.00005 0.00004 0.00005 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 0.00190 0.00172 0.00194 0.00205 0.00187 0.00209 2.81048 2.67706 2.43030 2.35426 2.62852 2.79427 2.79750 2.90203 2.09238 2.92184 2.08834 2.08587 2.91404 2.09123 2.09175 2.91565 2.08997 2.09052 2.08583 2.08921 2.08691 2.09034 2.08716 2.09094 2.85685 2.08785 2.07741 2.08419 2.04907 2.12928 2.00403 2.14977 2.00778 1.89150 1.87638 1.91900 1.97292 1.85445 1.94900 1.97623 1.88407 1.87797 1.91258 1.92149 1.88912 1.95929 1.86822 1.91084 1.92333 1.92639 1.87295 1.94470 1.89230 1.90788 1.92574 1.92308 1.86827 1.93689 1.93828 1.93080 1.88801 1.88683 1.88107 1.93978 1.93563 1.94517 1.87835 1.88161 1.88052 2.15049 1.91438 2.21831 1.91768 1.91448 1.92803 1.90782 1.87265 1.92270 1.66635 -2.47890 -0.35371 0.02237 -3.11766 -0.04099 3.11580 -2.41166 1.79349 -0.35005 0.71345 -1.36458 2.77506 1.34430 -0.77620 -2.81141 -1.78189 2.38079 0.34558 1.13183 -3.03878 -1.01396 -3.06460 -0.95202 1.07280 -0.97455 1.13803 -3.12034 -3.10473 -0.98220 1.04874 -1.00034 1.12220 -3.13004 1.07552 -3.08513 -1.05419 -1.07598 1.02483 3.11285 3.12663 -1.05574 1.03228 1.06102 -3.12135 -1.03333 1.04349 3.13228 -1.05580 -1.05950 1.02928 3.12438 -3.11879 -1.03001 1.06509 1.17094 -3.01457 -0.89182 -1.96901 0.12867 2.25141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000007 0.003246 0.000643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.560085e-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 1 1 2 3 4 4 4 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 6 12 5 12 5 6 7 8 14 9 15 16 10 17 18 11 19 20 21 22 23 24 25 26 13 27 28 29 1.4873 1.4166 1.286 1.2458 1.391 1.4786 1.4804 1.5357 1.1072 1.5462 1.1051 1.1038 1.542 1.1066 1.1069 1.5429 1.106 1.1063 1.1038 1.1056 1.1043 1.1062 1.1045 1.1065 1.5118 1.1048 1.0993 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 6 2 1 1 1 4 4 8 4 4 4 9 9 15 6 6 6 10 10 17 7 7 7 11 11 19 8 8 8 21 21 22 9 9 9 24 24 25 1 1 3 12 12 12 27 27 28 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 6 7 7 4 4 8 14 8 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 3 13 13 27 28 29 28 29 29 117.4051 121.9963 114.8223 123.1752 115.0357 108.3749 107.5118 109.9508 113.0409 106.2511 111.6665 113.2305 107.9455 107.6026 109.5818 110.0938 108.2389 112.2587 107.0414 109.4831 110.1979 110.3739 107.3127 111.4233 108.4203 109.3131 110.3365 110.1842 107.0449 110.9764 111.0545 110.6266 108.1755 108.1071 107.7771 111.14 110.9036 111.4505 107.6219 107.8084 107.7463 123.2153 109.6853 127.0993 109.8813 109.6898 110.466 109.3162 107.2952 110.1545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 6 6 6 7 5 5 5 7 7 7 5 5 5 6 6 6 1 1 1 4 4 4 14 14 14 4 4 4 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 1 1 1 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 6 6 6 12 12 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 4 8 14 3 13 2 2 1 8 14 1 8 14 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 95.5027 -141.9996 -20.2371 1.2872 -178.6313 -2.3532 178.5231 -138.1974 102.7356 -20.0764 40.8524 -78.2146 158.9733 77.0574 -44.4352 -161.0441 -102.0547 136.4527 19.8438 64.8529 -174.1061 -58.0915 -175.5823 -54.5413 61.4732 -55.8339 65.207 -178.7784 -177.8784 -56.2663 60.0988 -57.3099 64.3022 -179.3327 61.6276 -176.7603 -60.3951 -61.652 58.7161 178.3505 179.1401 -60.4917 59.1426 60.7892 -178.8426 -59.2083 59.7872 179.4654 -60.4932 -60.7055 58.9728 179.0141 -178.6951 -59.0169 61.0245 66.9811 -172.8204 -51.2089 -112.9334 7.2651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.0972 AuxInfo=1/0/N:11,10,13,9,8,7,12,6,5,4,3,2,1/CRV:7.3,9.2,11.1,12.1/rA:29OO1O1NN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s2s4;s1s4;s4;s6;s7;s8;s9;s1s3;s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.096303 0.000000 2.311811 3.782214 0.000000 2.440405 2.107741 2.918534 0.000000 3.613064 1.236656 3.891998 1.318545 0.000000 1.453132 2.897708 2.793411 1.484931 2.346845 0.000000 2.881088 3.372289 3.714843 1.471389 2.334378 2.418403 0.000000 2.430815 3.782002 4.298644 2.524811 2.982410 1.546190 2.964313 0.000000 3.987428 3.902475 4.105601 2.489146 3.106734 3.720686 1.523919 4.475029 0.000000 2.925210 4.962231 4.934265 3.883562 4.367998 2.565402 4.370768 1.521757 5.870915 0.000000 4.978999 5.355658 5.363703 3.845100 4.447908 4.900592 2.536256 5.377674 1.522109 6.714101 0.000000 1.363008 4.330128 1.223309 2.949902 4.131607 2.415434 3.472590 3.711457 4.139272 4.181543 5.204573 0.000000 2.336448 5.822793 2.406513 4.313560 5.560660 3.706823 4.510940 4.738127 5.046782 4.924562 5.815356 1.498560 0.000000 2.047059 2.679142 2.744867 2.121811 2.594291 1.099699 3.373270 2.155569 4.535189 2.766918 5.838285 2.652771 4.007718 0.000000 3.592577 3.732739 4.728522 2.132247 2.525683 2.913988 1.099612 2.903667 2.160713 4.354612 2.745785 4.416631 5.424652 3.872091 0.000000 2.398287 4.220011 3.624134 2.133246 3.249514 2.485034 1.097863 2.949605 2.108291 4.122385 2.717128 3.056812 3.807027 3.542477 1.751401 0.000000 3.388444 3.485326 4.950403 2.765314 2.705070 2.186480 3.323212 1.096198 4.766569 2.135056 5.708427 4.566623 5.723124 2.525832 3.025416 3.616514 0.000000 2.707468 4.414995 4.741689 2.809256 3.403044 2.184821 2.662923 1.096385 4.164220 2.114756 4.786680 4.019801 4.857739 3.071576 2.397177 2.457225 1.767112 0.000000 4.712368 3.544847 4.589725 2.737600 2.881792 4.167787 2.163389 4.913485 1.096853 6.386384 2.136997 4.843205 5.903936 4.830759 2.541136 3.033878 4.979268 4.727262 0.000000 3.845015 4.081444 3.458578 2.740825 3.545416 3.852259 2.157136 4.894608 1.096998 6.174921 2.144470 3.634253 4.443435 4.550763 3.067137 2.447565 5.319393 4.705215 1.762195 0.000000 2.635044 5.580823 4.774983 4.234278 4.980476 2.853273 4.564477 2.174567 5.999632 1.094344 6.745306 3.826392 4.259160 3.158844 4.694840 4.062483 3.059069 2.459273 6.668364 6.179911 0.000000 3.280689 4.855158 4.921941 4.185862 4.522774 2.815691 4.976059 2.167859 6.428201 1.094587 7.433922 4.338409 5.166591 2.568121 5.058425 4.846081 2.508620 3.041329 6.847762 6.643197 1.774775 0.000000 3.930806 5.699375 6.002954 4.679084 5.018107 3.508418 5.003593 2.159998 6.526422 1.094617 7.231106 5.228955 5.902150 3.759354 4.764976 4.772448 2.437534 2.446804 7.013199 6.957518 1.769059 1.771801 0.000000 5.468452 5.581586 6.129466 4.162713 4.553424 5.198727 2.802590 5.391405 2.169142 6.756494 1.094635 5.912717 6.594761 6.166789 2.561365 3.100757 5.576806 4.703420 2.494626 3.063592 6.894224 7.534171 7.124318 0.000000 5.845531 5.931204 5.893213 4.644298 5.161693 5.800233 3.481184 6.399887 2.161059 7.750733 1.094460 5.881148 6.434726 6.668823 3.754689 3.711800 6.701722 5.860007 2.458076 2.468247 7.770594 8.427390 8.301630 1.772577 0.000000 4.743727 5.946511 5.336163 4.171946 5.009783 4.955931 2.802719 5.382341 2.169226 6.564231 1.094572 4.970747 5.322764 5.957336 3.091493 2.530371 5.892766 4.688225 3.058128 2.501899 6.427815 7.356719 7.077442 1.774840 1.772241 0.000000 2.610074 6.215055 3.101659 4.450097 5.760178 3.992833 4.282117 4.849119 4.729690 5.139151 5.234387 2.133080 1.093007 4.546066 5.138196 3.409045 5.869909 4.718879 5.704122 4.188173 4.421542 5.589687 6.015196 6.008341 5.856801 4.586462 0.000000 3.274739 6.265442 2.544922 4.957789 6.157268 4.527816 5.208673 5.704031 5.497478 5.932478 6.278571 2.128111 1.093814 4.703382 6.203877 4.598174 6.636909 5.869739 6.294473 4.716149 5.300616 6.077928 6.939438 7.162821 6.745137 5.819058 1.775340 0.000000 2.611372 6.342817 3.100239 4.902055 6.096929 3.992766 5.197971 4.809682 5.934921 4.649898 6.700501 2.133480 1.092864 4.165943 6.007778 4.456821 5.829324 5.002747 6.785991 5.428643 3.851607 4.811732 5.590016 7.396657 7.395369 6.171954 1.797830 1.775629 0.000000 0.7437042 0.6020388 0.4901949 -10.03653 -10.01576 -9.93197 -9.91588 -9.90778 -9.89462 -9.89431 -9.88679 -1.09461 -1.04366 -0.96211 -0.90410 -0.75041 -0.72738 -0.70029 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1.25776 1.32225 1.38863 1.41322 1.48731 1.63776 1.66520 1.77291 22.38091 22.46140 22.52913 22.57690 22.60975 22.61738 22.65663 22.67160 31.34516 31.51847 41.48112 41.51704 41.52727 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 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 -18.82493 -18.78937 -18.76566 -14.11101 -14.04926 -10.03653 -10.01576 -9.93197 -9.91588 -9.90778 -9.89462 -9.89431 -9.88679 -1.09461 -1.04366 -0.96211 -0.90410 -0.75041 -0.72738 -0.70029 -0.66434 -0.64640 -0.57866 -0.57170 -0.54674 -0.50776 -0.47671 -0.45476 -0.44516 -0.43673 -0.42926 -0.42676 -0.40898 -0.40211 -0.38523 -0.37735 -0.37038 -0.36488 -0.35155 -0.34769 -0.34363 -0.33109 -0.32520 -0.31752 -0.31071 -0.30457 -0.29411 -0.27996 -0.23797 -0.21448 -0.17697 -0.11910 -0.04615 0.05092 0.07616 0.07972 0.08680 0.09978 0.11023 0.11229 0.12043 0.12392 0.12824 0.14348 0.14723 0.15940 0.16395 0.16816 0.17107 0.17531 0.17752 0.17957 0.18706 0.19204 0.19606 0.20144 0.20914 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0.00066 0.00842 0.00896 0.00743 -0.01865 -0.01574 -0.00627 -0.00076 -0.00942 -0.04982 0.00084 -0.05208 0.05903 0.04373 0.00987 0.00512 0.05010 -0.01363 0.02931 -0.07756 0.10352 -0.00378 0.03387 -0.01188 0.03428 -0.02511 -0.03338 0.00363 0.00950 0.03589 0.05337 -0.01199 0.00206 0.00510 -0.22796 -0.22755 -0.48013 -0.00014 -0.70854 -0.60162 -0.39571 -0.12971 0.27147 0.11042 0.27892 0.73243 0.03972 -0.02114 -0.49243 -0.66589 0.36998 0.44448 -1.33893 -0.93972 -0.29239 0.00798 -0.02476 -0.19246 0.11197 0.30350 0.14029 0.29203 0.30565 0.11770 0.08093 0.21927 -0.22675 0.04332 -0.28797 -0.10912 -0.07561 -0.05123 0.02033 -0.24220 -0.02142 0.07341 -0.42250 -0.08928 0.14303 0.04219 0.14332 -0.08603 -0.06423 0.06908 0.11731 -0.46858 -0.48180 -0.27203 -0.40452 -0.00420 0.02768 0.00539 0.27878 -0.01087 -0.18639 -0.05033 0.06934 -0.14921 -0.19741 -0.87407 -0.26842 0.52892 0.22498 -0.04524 -0.57251 -0.30635 0.29911 -0.11008 -0.45896 0.11117 -0.10272 1.75352 -0.25462 -0.15896 -0.62766 -1.51487 0.15973 -0.13313 -0.42666 -0.00317 -0.26406 -0.00404 -0.02842 -0.05143 0.27217 0.07253 -0.09986 -0.03759 0.04477 -0.14190 -0.04909 -0.10907 -0.01406 -0.00056 -0.01408 0.07556 -0.10693 0.00716 -0.00308 -0.01029 -0.00472 0.00396 0.00447 -0.00790 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13232 0.85931 0.94593 0.89057 1.22668 1.01957 1.20766 0.43353 0.15561 0.37569 1.13268 0.85891 0.99116 0.91226 1.07461 1.28819 0.95360 0.37105 0.43154 0.17933 1.13251 0.85915 0.97906 0.84474 1.04077 1.28855 1.05964 0.34459 0.41857 0.22080 1.15937 0.83060 0.85373 0.70717 0.92487 1.03735 1.08382 0.08120 0.15284 0.19490 1.16021 0.82973 0.94716 0.86274 0.94851 0.90103 0.92455 0.22020 0.16974 0.02156 1.17448 0.81399 0.75378 0.55155 0.78841 0.77212 0.96225 0.05423 0.03758 0.15789 1.17425 0.81416 0.73426 0.61413 0.89832 0.92761 0.83993 0.08856 0.15112 0.11426 1.17422 0.81420 0.72662 0.60691 0.90149 0.89804 0.89037 0.08774 0.15024 0.14256 1.17424 0.81422 0.72534 0.59914 0.88145 0.90626 0.89561 0.11023 0.16334 0.11814 1.17419 0.81435 0.72402 0.68271 0.86924 0.93591 0.92569 0.12659 0.22335 0.21178 1.17421 0.81437 0.72601 0.67148 0.91149 0.92058 0.89386 0.19468 0.21169 0.16472 1.17456 0.81402 0.81174 0.19374 0.77871 0.85133 0.84418 0.11672 0.06108 0.07765 1.17413 0.81428 0.72812 0.70528 0.92570 0.89621 0.94313 0.19694 0.17087 0.21341 0.51569 0.20646 0.51482 0.25342 0.51542 0.26275 0.51369 0.25311 0.51808 0.25026 0.51671 0.26326 0.51592 0.25891 0.51260 0.24827 0.51487 0.27155 0.51368 0.26178 0.51487 0.27131 0.51425 0.25481 0.51549 0.27977 0.50820 0.25042 0.50764 0.24234 0.50776 0.24607 1.6315 1.1434 -5.1157 5.4900 -73.4424 -76.3973 -88.8371 -3.3721 2.1241 1.9008 6.1166 3.1616 -9.2782 -3.3721 2.1241 1.9008 7.0813 10.4927 0.7100 20.9176 11.1764 8.9366 2.6064 -2.5430 -8.1850 -7.5435 -1668.8723 -1202.4013 -734.4486 46.1411 -8.1914 37.7168 13.0621 -12.3678 9.8477 -476.0453 -409.9463 -343.0033 6.2206 2.5680 -5.0324 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 0 172.0972 AuxInfo=1/0/N:11,10,13,9,8,7,12,6,5,4,3,2,1/CRV:7.3,9.2,11.1,12.1/rA:29OO1O1NN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s2s4;s1s4;s4;s6;s7;s8;s9;s1s3;s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.984649 0.000000 2.343600 3.906752 0.000000 2.405158 2.258931 3.483354 0.000000 3.615618 1.286039 4.006787 1.390986 0.000000 1.487251 2.720600 2.797604 1.478646 2.510151 0.000000 2.913024 3.581842 4.368910 1.480350 2.419743 2.602573 0.000000 2.438197 3.585857 4.118669 2.514413 3.472430 1.535703 3.341819 0.000000 3.411791 4.310777 4.334293 2.527394 3.155974 3.562451 1.546178 4.629110 0.000000 2.986504 4.603421 4.340438 3.878457 4.773045 2.555438 4.759841 1.542031 5.898709 0.000000 4.598956 5.738001 5.733449 3.882532 4.510314 4.896449 2.552234 5.733763 1.542897 7.016164 0.000000 1.416632 4.371214 1.245821 3.267638 4.182079 2.481586 3.851932 3.660134 3.865438 3.912952 5.111795 0.000000 2.394816 5.838394 2.471774 4.484123 5.512070 3.787020 4.683208 4.749425 4.413962 4.842747 5.330917 1.511776 0.000000 2.135807 2.256871 2.369437 2.080554 2.558192 1.107237 3.446232 2.199985 4.217313 2.799991 5.672139 2.558208 4.034860 0.000000 3.942614 3.792756 5.353600 2.102564 2.566452 3.382292 1.105096 3.859676 2.181108 5.374564 2.771743 4.923938 5.788050 4.164656 0.000000 2.661601 4.334308 4.599654 2.097164 3.311213 2.659060 1.103797 3.037555 2.186712 4.348528 2.813776 3.820138 4.439518 3.697986 1.789735 0.000000 3.382491 3.228357 4.779196 2.692217 3.261124 2.139886 3.633468 1.106633 5.041676 2.186516 6.154155 4.525786 5.736814 2.532334 3.872616 3.539584 0.000000 2.658907 4.336511 4.747725 2.784336 3.925948 2.171989 3.097473 1.106905 4.441076 2.188968 5.294173 4.047107 4.887121 3.106128 3.547477 2.483113 1.782953 0.000000 4.032418 3.971709 4.447582 2.741223 2.857169 3.946055 2.166679 5.148443 1.105963 6.442563 2.188547 4.282531 4.991902 4.364567 2.524372 3.085862 5.404874 5.138613 0.000000 2.854194 4.546751 3.581719 2.784643 3.585745 3.406807 2.178499 4.610111 1.106252 5.666260 2.186818 3.019765 3.387856 3.990344 3.091485 2.518953 5.214342 4.501531 1.778819 0.000000 2.675833 5.235472 4.094218 4.228753 5.291431 2.834758 4.939644 2.194262 5.885843 1.103773 6.933935 3.464294 4.108672 3.163107 5.706370 4.398973 3.108095 2.547397 6.532431 5.478104 0.000000 3.401884 4.360808 4.135756 4.170390 4.818750 2.813645 5.294614 2.196600 6.354442 1.105562 7.614170 4.019461 5.097218 2.604426 5.915163 5.074097 2.544791 3.112181 6.746299 6.081687 1.789376 0.000000 3.978650 5.387411 5.444038 4.694379 5.553396 3.512681 5.463162 2.190259 6.718458 1.104342 7.726012 4.979039 5.809263 3.812653 5.942962 4.955553 2.529108 2.532343 7.305048 6.571690 1.787614 1.785320 0.000000 5.336663 5.889892 6.529015 4.186398 4.610323 5.379148 2.815059 6.083076 2.198894 7.478523 1.106156 5.979233 6.339081 6.158259 2.578704 3.185223 6.330931 5.605777 2.550292 3.111793 7.530069 8.086882 8.106209 0.000000 5.249353 6.410046 6.063176 4.710271 5.230120 5.685636 3.516384 6.659328 2.194636 7.876859 1.104477 5.508476 5.553332 6.363344 3.787621 3.825365 7.121908 6.279405 2.534862 2.532965 7.717740 8.421149 8.647147 1.784143 0.000000 4.510721 6.296283 5.973950 4.217006 5.098523 4.996857 2.825546 5.632811 2.203053 6.818239 1.106477 5.149793 5.168397 5.900004 3.138600 2.636770 6.168369 5.024660 3.115978 2.554991 6.632155 7.539629 7.448509 1.787881 1.785817 0.000000 2.714140 6.088448 3.136168 4.480846 5.539445 4.105773 4.338436 5.106020 3.812930 5.455890 4.500242 2.154555 1.104822 4.536694 5.416552 4.084721 6.070567 5.057073 4.476175 2.753141 4.774070 5.843691 6.384667 5.560601 4.623338 4.293560 0.000000 3.340139 6.384648 2.637100 5.304097 6.179473 4.612280 5.596874 5.652914 5.174633 5.625832 6.104266 2.147988 1.099316 4.649165 6.697267 5.462383 6.600684 5.899342 5.604762 4.102033 4.883144 5.717752 6.615299 7.137899 6.178488 6.028160 1.797951 0.000000 2.599753 6.397257 3.218786 4.936788 6.094265 4.036520 5.106709 4.663698 5.064883 4.512304 5.872202 2.160535 1.102925 4.389686 6.188752 4.641274 5.731361 4.698825 5.776399 4.119289 3.605878 4.883510 5.359934 6.853501 6.194451 5.524495 1.778090 1.805672 0.000000 0.7386789 0.6056181 0.4675946 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5760 LenP2D= 19245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.24D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -648.296589133076 -648.331466978890 -0.034877845814 -646.070078029185 2.261388949705 -648.520244741797 -2.450166712612 -648.628771129277 -0.108526387480 -648.667758516975 -0.038987387698 -648.683749733476 -0.015991216501 -648.684916997145 -0.001167263669 -648.685117329339 -0.000200332194 -648.685111059871 0.000006269468 -648.685134012161 -0.000022952290 -648.685152092228 -0.000018080067 -648.685162546124 -0.000010453896 -648.685134438134 0.000028107990 -648.685134349443 0.000000088691 -648.685134537410 -0.000000187967 -648.685134597090 -0.000000059680 -648.685134626380 -0.000000029289 -648.685134633717 -0.000000007337 -648.685134633809 -0.000000000093 -648.685134633832 -0.000000000023 -648.685134633832 0.000000000000 -648.685134634 22 6.467557944712e+02 -3.268781811566e+03 1.096977171597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.41900007e-01 4.49859193e-01 -2.01267154e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006251064 -0.019244007 -0.023995152 0.023408016 -0.031326252 0.062948304 -0.013258362 -0.008849253 0.033675729 0.043572915 0.070972193 -0.076251823 -0.072298803 -0.041899956 0.003069181 0.023017975 -0.015505937 0.015806223 -0.014469615 0.003413303 -0.013800749 -0.000190519 0.008174694 -0.008519711 -0.005450758 -0.000095338 0.009680441 0.006289864 0.002005549 0.002280922 -0.000037630 -0.000260015 -0.002878935 0.015481551 0.031638773 -0.005177468 0.000969135 0.007272977 0.002191278 -0.003740267 -0.002308981 0.008642772 -0.004647094 -0.006960830 -0.001559336 0.009486074 -0.001148617 0.001036033 -0.006926780 -0.001718432 0.006702182 -0.006976715 0.002483492 -0.002546288 -0.001863090 -0.004009828 0.005839505 0.003778702 0.002678545 0.005366873 0.003041575 0.004785224 -0.001299467 0.005877125 -0.002677335 0.004823180 0.000566610 -0.004920221 -0.004018743 -0.003576345 -0.004514312 -0.005109869 -0.004807757 0.003836264 0.000882146 0.003054340 0.004616542 -0.006261418 0.000711317 0.001531436 -0.008399344 -0.000136240 0.002568387 0.003230028 0.005375842 -0.000538063 -0.006356497 0.076251823 0.019080044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -648.752985053620 -648.753008721608 -0.000023667988 -648.753003875506 0.000004846102 -648.753009044929 -0.000005169423 -648.753009195143 -0.000000150214 -648.753009226524 -0.000000031381 -648.753009229204 -0.000000002680 -648.753009229533 -0.000000000329 -648.753009229561 -0.000000000028 -648.753009229577 -0.000000000016 -648.753009230 10 6.457533936141e+02 -3.241161741291e+03 1.083904300146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 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 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 -18.817906 -18.775620 -18.775293 -14.109066 -14.066626 -10.044215 -10.003047 -9.947694 -9.920620 -9.916294 -9.906698 -9.895887 -9.895276 -1.039683 -1.019070 -0.948856 -0.876196 -0.742829 -0.720271 -0.696955 -0.660068 -0.646094 -0.569921 -0.561131 -0.550428 -0.506632 -0.466626 -0.454606 -0.434501 -0.430792 -0.421145 -0.419654 -0.407014 -0.401482 -0.381140 -0.372172 -0.368844 -0.355494 -0.350355 -0.344303 -0.340063 -0.328762 -0.319080 -0.317223 -0.315332 -0.303484 -0.300815 -0.278962 -0.241719 -0.228990 -0.184074 -0.093692 -0.059926 0.042750 0.068693 0.074351 0.081950 0.084978 0.095936 0.109626 0.115300 0.118671 0.125011 0.130727 0.135433 0.147876 0.151489 0.158732 0.160629 0.165326 0.168771 0.172677 0.177709 0.182434 0.191552 0.196513 0.205275 0.217131 0.229485 0.233515 0.241483 0.249812 0.258040 0.260993 0.269339 0.273845 0.277223 0.294690 0.309090 0.315514 0.320640 0.338418 0.354190 0.376151 0.379409 0.399220 0.412714 0.420952 0.424351 0.435304 0.445193 0.465378 0.487802 0.504821 0.506287 0.539152 0.560116 0.584240 0.616269 0.646482 0.663689 0.711088 0.723579 0.730936 0.740285 0.772524 0.816423 0.841054 0.843898 0.871163 0.873097 0.881290 0.903963 0.942647 0.962476 0.987223 1.014660 1.034661 1.043901 1.061522 1.064626 1.074149 1.080428 1.086053 1.109220 1.111039 1.132115 1.159887 1.181177 1.196473 1.220423 1.227985 1.282704 1.331926 1.412331 1.455361 1.637209 1.644773 1.711096 22.359241 22.448846 22.500075 22.575266 22.597660 22.602786 22.644073 22.657726 31.315090 31.462653 41.485234 41.504123 41.510332 29.115675 29.117255 29.116950 22.049420 22.044772 15.958049 15.959834 15.958139 15.954817 15.957352 15.958097 15.957755 15.957496 2.423236 2.496308 2.760935 2.256249 1.545843 1.558386 1.479556 1.813097 1.531761 1.661784 1.590891 1.552767 1.331795 1.773671 1.572373 1.716430 1.666624 1.213546 1.238724 1.693471 1.077654 1.261903 1.288055 1.442033 1.273675 1.504089 1.363272 1.594962 1.480203 1.222077 1.783633 1.375284 1.567999 1.197988 2.386916 2.432821 2.105474 2.535599 2.502431 2.266654 2.233242 1.392537 1.296407 1.554673 1.304436 1.528024 1.229677 1.686028 1.523614 1.134677 1.171008 1.543175 1.144902 1.481012 1.435932 1.640960 1.159525 1.049740 1.148003 1.469500 1.495318 1.350430 1.295745 1.380537 1.801150 1.307517 1.991766 1.334871 1.398633 1.694326 1.567317 1.375416 1.606556 1.554161 2.057496 1.423033 1.448256 1.304555 1.885127 2.129039 2.285224 2.378043 2.112529 2.295707 2.519098 1.593327 2.249034 2.166899 2.452573 1.928595 2.795216 2.197019 2.097330 2.034490 2.251289 2.612709 2.391865 2.239686 2.415850 2.469344 2.499365 2.477121 2.617379 2.738602 2.706867 2.749864 2.987253 3.028718 2.788357 2.663131 2.918817 2.985379 2.956090 2.702179 2.767617 2.571789 2.750552 2.582472 2.703222 2.603717 2.701392 2.711118 2.717470 2.792322 2.772839 2.757921 3.214434 2.786516 2.672916 2.909123 3.109223 3.910751 3.035187 5.122081 4.946393 5.049134 57.404857 57.411292 57.412931 57.396591 57.387772 57.398262 57.377754 57.376922 80.086665 80.062687 105.849420 105.848418 105.843160 6.457533936141D+02 PT4721.900S Tue May 9 22:25:06 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 O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.246869 -0.193337 -0.188364 -0.025844 0.014563 -0.066283 -0.356608 -0.392394 -0.387968 -0.687832 -0.683086 0.276269 -0.768069 0.277849 0.231764 0.221830 0.233200 0.231666 0.220030 0.225170 0.239131 0.213579 0.224537 0.213828 0.230942 0.204740 0.241375 0.250012 0.246170 0.00000 -10.04421 -10.00305 -9.94769 -9.92062 -9.91629 -9.90670 -9.89589 -9.89528 -1.03968 -1.01907 -0.94886 -0.87620 -0.74283 -0.72027 -0.69695 -0.66007 -0.64609 -0.56992 -0.56113 -0.55043 -0.50663 -0.46663 -0.45461 -0.43450 -0.43079 -0.42114 -0.41965 -0.40701 -0.40148 -0.38114 -0.37217 -0.36884 -0.35549 -0.35035 -0.34430 -0.34006 -0.32876 -0.31908 -0.31722 -0.31533 -0.30348 -0.30082 -0.27896 -0.24172 -0.22899 -0.18407 -0.09369 -0.05993 0.04275 0.06869 0.07435 0.08195 0.08498 0.09594 0.10963 0.11530 0.11867 0.12501 0.13073 0.13543 0.14788 0.15149 0.15873 0.16063 0.16533 0.16877 0.17268 0.17771 0.18243 0.19155 0.19651 0.20528 0.21713 0.22948 0.23352 0.24148 0.24981 0.25804 0.26099 0.26934 0.27385 0.27722 0.29469 0.30909 0.31551 0.32064 0.33842 0.35419 0.37615 0.37941 0.39922 0.41271 0.42095 0.42435 0.43530 0.44519 0.46538 0.48780 0.50482 0.50629 0.53915 0.56012 0.58424 0.61627 0.64648 0.66369 0.71109 0.72358 0.73094 0.74029 0.77252 0.81642 0.84105 0.84390 0.87116 0.87310 0.88129 0.90396 0.94265 0.96248 0.98722 1.01466 1.03466 1.04390 1.06152 1.06463 1.07415 1.08043 1.08605 1.10922 1.11104 1.13211 1.15989 1.18118 1.19647 1.22042 1.22798 1.28270 1.33193 1.41233 1.45536 1.63721 1.64477 1.71110 22.35924 22.44885 22.50007 22.57527 22.59766 22.60279 22.64407 22.65773 31.31509 31.46265 41.48523 41.50412 41.51033 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 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13242 0.85927 0.94878 0.91445 1.22756 1.00860 1.17542 0.44921 0.20363 0.36608 1.13272 0.85893 0.98790 0.92984 1.21857 1.00987 1.07128 0.37363 0.35028 0.33900 1.13255 0.85913 0.97991 0.85527 1.03723 1.27134 1.06364 0.37800 0.41600 0.22550 1.15942 0.83079 0.84451 0.70306 0.94299 1.08153 0.98629 0.09197 0.33056 0.13566 1.16050 0.82960 0.96180 0.85273 1.09258 0.79365 0.79685 0.19281 0.16902 0.09128 1.17447 0.81405 0.75046 0.56413 0.78997 0.73286 0.99881 0.03040 0.00473 0.16108 1.17433 0.81422 0.73803 0.62283 0.88277 0.89346 0.85772 0.11322 0.10011 0.13124 1.17428 0.81424 0.72844 0.60797 0.87825 0.89758 0.89053 0.07461 0.14999 0.13689 1.17430 0.81426 0.72742 0.60722 0.89725 0.85978 0.89947 0.13074 0.08856 0.14618 1.17424 0.81439 0.72427 0.68813 0.85249 0.92982 0.92621 0.12028 0.22448 0.22135 1.17425 0.81440 0.72404 0.68699 0.89633 0.91372 0.89488 0.18032 0.21392 0.17989 1.17471 0.81401 0.81498 0.22476 0.72163 0.86392 0.83221 0.14774 0.04599 0.05584 1.17417 0.81433 0.72713 0.71824 0.93415 0.87046 0.94209 0.20795 0.15515 0.21236 0.49977 0.21300 0.51151 0.25742 0.51234 0.27085 0.50956 0.26466 0.51248 0.28127 0.51140 0.25713 0.51493 0.27917 0.50955 0.26225 0.50950 0.26779 0.51010 0.26792 0.50991 0.27480 0.51009 0.26324 0.51039 0.28075 0.50249 0.25093 0.50471 0.24355 0.50322 0.24662 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 O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.285411 -0.272043 -0.218580 -0.106776 0.059168 -0.020952 -0.327929 -0.352786 -0.345192 -0.675650 -0.678752 0.304210 -0.756019 0.287221 0.231070 0.216816 0.225785 0.206253 0.231477 0.205903 0.228199 0.222708 0.221981 0.215288 0.226668 0.208863 0.246578 0.251736 0.250163 0.00000 2.13439864e-01 1.00319255e+00 -2.12207796e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5425 2.5499 -5.3938 5.9907 -75.1970 -76.1212 -88.6141 -3.0013 0.5202 5.3651 4.7805 3.8562 -8.6367 -3.0013 0.5202 5.3651 3.9890 38.2925 11.4699 19.1273 12.5786 -0.7650 -1.9504 9.4663 -7.3640 -9.0828 -1716.7877 -1295.7106 -677.4441 89.6346 -36.5786 92.8696 70.8079 -49.5860 47.6140 -486.2130 -411.3590 -361.3920 17.9298 -6.8317 8.7581 0 -648.7530092 6.505E-9 1.259E-5 3.5541569,2.866994,-6.4211509,-2.2313787,0.3867461,3.9888173 C01 [X(C8H16N2O3)] 0.2134399 1.0031926 -2.122078 @ -0.000013591 -0.000034328 -0.000007674 0.000018562 -0.000019146 0.000024689 -0.000011058 -0.000002556 -0.000002900 -0.000028436 -0.000016550 0.000036827 0.000004281 0.000033336 -0.000067567 0.000017362 0.000021878 -0.000003200 -0.000003254 0.000002409 -0.000004658 -0.000004564 0.000007217 -0.000001253 0.000003623 -0.000004765 -0.000004494 0.000007033 0.000002779 0.000004082 -0.000000591 -0.000001675 -0.000002983 0.000007503 0.000008305 0.000021094 0.000019846 0.000001405 0.000010568 0.000003922 -0.000000564 0.000002906 0.000000186 -0.000002700 -0.000006360 0.000003462 -0.000000711 -0.000002045 0.000001088 0.000002290 0.000001290 0.000001175 0.000002003 -0.000000254 -0.000002581 -0.000001771 -0.000003351 -0.000002989 0.000001976 0.000002341 0.000001650 0.000003017 0.000004633 0.000002134 0.000001655 0.000002912 0.000004012 0.000002319 0.000001839 -0.000000916 -0.000002433 -0.000006041 -0.000001193 -0.000001738 -0.000003880 0.000002923 -0.000000807 -0.000003635 -0.000008538 0.000001649 -0.000002188 -0.000009208 -0.000000672 0.000005917 -0.000011842 -0.000001821 0.000003384 172.0972 AuxInfo=1/0/N:11,10,13,9,8,7,12,6,5,4,3,2,1/CRV:7.3,9.2,11.1,12.1/rA:29OO1O1NN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s2s4;s1s4;s4;s6;s7;s8;s9;s1s3;s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000040636 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:11,10,13,9,8,7,12,6,5,4,3,2,1/CRV:7.3,9.2,11.1,12.1/rA:29OO1O1NN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s2s4;s1s4;s4;s6;s7;s8;s9;s1s3;s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7723.inp" -scrdir="/scratch/" chk=000040636-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 000040636 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 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 (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| 0.000204 0.000052 0.129473 0.031947 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.247162e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 862.7510241568 162 376 162 51 51 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 29 29 29 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 0 172.0972 AuxInfo=1/0/N:11,10,13,9,8,7,12,6,5,4,3,2,1/CRV:7.3,9.2,11.1,12.1/rA:29OO1O1NN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s2s4;s1s4;s4;s6;s7;s8;s9;s1s3;s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.984649 0.000000 2.343601 3.906752 0.000000 2.405158 2.258931 3.483355 0.000000 3.615617 1.286039 4.006787 1.390985 0.000000 1.487252 2.720601 2.797605 1.478646 2.510151 0.000000 2.913024 3.581842 4.368911 1.480350 2.419743 2.602572 0.000000 2.438197 3.585857 4.118670 2.514413 3.472430 1.535702 3.341819 0.000000 3.411791 4.310777 4.334293 2.527393 3.155974 3.562450 1.546178 4.629110 0.000000 2.986505 4.603422 4.340439 3.878457 4.773045 2.555438 4.759841 1.542032 5.898710 0.000000 4.598956 5.738001 5.733449 3.882532 4.510315 4.896449 2.552234 5.733762 1.542897 7.016164 0.000000 1.416632 4.371215 1.245821 3.267639 4.182079 2.481587 3.851933 3.660134 3.865438 3.912952 5.111796 0.000000 2.394815 5.838393 2.471773 4.484122 5.512069 3.787020 4.683207 4.749424 4.413962 4.842747 5.330917 1.511775 0.000000 2.135807 2.256871 2.369438 2.080554 2.558191 1.107237 3.446232 2.199985 4.217313 2.799991 5.672140 2.558208 4.034860 0.000000 3.942614 3.792756 5.353601 2.102564 2.566452 3.382292 1.105096 3.859676 2.181109 5.374564 2.771743 4.923939 5.788050 4.164656 0.000000 2.661601 4.334308 4.599655 2.097164 3.311213 2.659059 1.103797 3.037554 2.186713 4.348529 2.813776 3.820139 4.439518 3.697986 1.789736 0.000000 3.382491 3.228356 4.779196 2.692217 3.261124 2.139886 3.633468 1.106633 5.041676 2.186516 6.154155 4.525786 5.736813 2.532334 3.872616 3.539584 0.000000 2.658907 4.336511 4.747726 2.784337 3.925949 2.171989 3.097473 1.106904 4.441077 2.188968 5.294174 4.047107 4.887120 3.106128 3.547478 2.483113 1.782953 0.000000 4.032417 3.971709 4.447582 2.741222 2.857169 3.946055 2.166679 5.148442 1.105962 6.442563 2.188547 4.282531 4.991901 4.364567 2.524372 3.085862 5.404874 5.138613 0.000000 2.854194 4.546750 3.581719 2.784643 3.585745 3.406807 2.178499 4.610111 1.106251 5.666261 2.186818 3.019765 3.387856 3.990344 3.091486 2.518954 5.214342 4.501532 1.778818 0.000000 2.675833 5.235472 4.094218 4.228753 5.291431 2.834758 4.939643 2.194262 5.885842 1.103773 6.933935 3.464294 4.108671 3.163107 5.706370 4.398972 3.108095 2.547396 6.532430 5.478105 0.000000 3.401884 4.360809 4.135757 4.170391 4.818750 2.813646 5.294614 2.196601 6.354442 1.105562 7.614171 4.019461 5.097218 2.604426 5.915163 5.074097 2.544791 3.112181 6.746299 6.081688 1.789376 0.000000 3.978650 5.387411 5.444039 4.694379 5.553395 3.512681 5.463162 2.190259 6.718458 1.104341 7.726012 4.979039 5.809263 3.812653 5.942962 4.955554 2.529108 2.532343 7.305047 6.571690 1.787615 1.785320 0.000000 5.336663 5.889892 6.529015 4.186398 4.610323 5.379147 2.815059 6.083075 2.198894 7.478524 1.106155 5.979234 6.339080 6.158259 2.578704 3.185223 6.330931 5.605777 2.550292 3.111792 7.530069 8.086882 8.106209 0.000000 5.249353 6.410046 6.063176 4.710271 5.230120 5.685636 3.516385 6.659328 2.194636 7.876860 1.104477 5.508477 5.553332 6.363345 3.787622 3.825366 7.121908 6.279406 2.534862 2.532965 7.717740 8.421150 8.647148 1.784142 0.000000 4.510721 6.296283 5.973951 4.217007 5.098523 4.996857 2.825547 5.632811 2.203054 6.818240 1.106477 5.149794 5.168397 5.900005 3.138601 2.636770 6.168369 5.024661 3.115978 2.554991 6.632155 7.539630 7.448510 1.787880 1.785818 0.000000 2.714140 6.088449 3.136169 4.480847 5.539445 4.105773 4.338436 5.106020 3.812930 5.455891 4.500243 2.154555 1.104822 4.536694 5.416553 4.084722 6.070567 5.057073 4.476175 2.753142 4.774070 5.843691 6.384667 5.560601 4.623339 4.293561 0.000000 3.340139 6.384648 2.637100 5.304098 6.179473 4.612280 5.596874 5.652914 5.174633 5.625833 6.104267 2.147988 1.099316 4.649165 6.697267 5.462383 6.600684 5.899342 5.604762 4.102033 4.883144 5.717752 6.615299 7.137898 6.178488 6.028161 1.797950 0.000000 2.599754 6.397258 3.218786 4.936788 6.094265 4.036521 5.106709 4.663698 5.064883 4.512304 5.872203 2.160535 1.102925 4.389687 6.188753 4.641274 5.731361 4.698826 5.776399 4.119290 3.605879 4.883510 5.359935 6.853501 6.194452 5.524496 1.778089 1.805672 0.000000 C8H16N2O3 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 0 172.0972 AuxInfo=1/0/N:11,10,13,9,8,7,12,6,5,4,3,2,1/CRV:7.3,9.2,11.1,12.1/rA:29OO1O1NN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s2s4;s1s4;s4;s6;s7;s8;s9;s1s3;s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7386789 0.6056181 0.4675946 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= 6105 NPrTT= 30702 LenC2= 5760 LenP2D= 19245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.24D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -648.358817146212 -648.436218169734 -0.077401023522 -648.392062882271 0.044155287463 -648.022106211648 0.369956670622 -648.022140487067 -0.000034275419 -648.321550885912 -0.299410398845 -648.482402172812 -0.160851286900 -648.224932883443 0.257469289369 -648.497511488985 -0.272578605542 -648.719733302093 -0.222221813108 -648.723789648238 -0.004056346145 -648.750630917949 -0.026841269711 -648.752743284115 -0.002112366166 -648.752961511604 -0.000218227490 -648.752980324348 -0.000018812744 -648.752982169398 -0.000001845050 -648.752982218567 -0.000000049169 -648.752982233825 -0.000000015258 -648.752982234283 -0.000000000458 -648.752982234316 -0.000000000034 -648.752982234 20 6.457536029666e+02 -3.241162004701e+03 1.083904395343e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 402653184 MDV= 315387423 LenX= 315387423 LenY= 315360738 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340018. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.29D-15 1.11D-09 XBig12= 1.59D+02 6.69D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.29D-15 1.11D-09 XBig12= 7.88D+01 2.69D+00. 87 vectors produced by pass 2 Test12= 6.29D-15 1.11D-09 XBig12= 3.47D-01 8.04D-02. 87 vectors produced by pass 3 Test12= 6.29D-15 1.11D-09 XBig12= 7.18D-05 8.25D-04. 46 vectors produced by pass 4 Test12= 6.29D-15 1.11D-09 XBig12= 5.64D-09 7.46D-06. 3 vectors produced by pass 5 Test12= 6.29D-15 1.11D-09 XBig12= 2.89D-13 5.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 397 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.996 -2.822 117.878 4.252 -8.310 107.050 165.717 -9.154 194.680 26.832 -43.147 228.839 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1275.400S Tue May 9 22:31:05 2017 -18.81789 -18.77561 -18.77529 -14.10907 -14.06662 -10.04421 -10.00304 -9.94770 -9.92062 -9.91629 -9.90670 -9.89589 -9.89528 -1.03968 -1.01907 -0.94885 -0.87619 -0.74283 -0.72028 -0.69695 -0.66007 -0.64609 -0.56992 -0.56113 -0.55043 -0.50663 -0.46662 -0.45460 -0.43450 -0.43079 -0.42114 -0.41965 -0.40701 -0.40148 -0.38114 -0.37217 -0.36884 -0.35549 -0.35035 -0.34430 -0.34006 -0.32876 -0.31908 -0.31722 -0.31533 -0.30348 -0.30082 -0.27896 -0.24172 -0.22899 -0.18407 -0.09369 -0.05992 0.04276 0.06868 0.07435 0.08196 0.08498 0.09595 0.10964 0.11531 0.11868 0.12502 0.13073 0.13543 0.14788 0.15151 0.15874 0.16064 0.16532 0.16877 0.17268 0.17771 0.18243 0.19154 0.19652 0.20528 0.21714 0.22950 0.23352 0.24147 0.24981 0.25805 0.26102 0.26934 0.27385 0.27723 0.29469 0.30912 0.31552 0.32066 0.33843 0.35419 0.37615 0.37942 0.39923 0.41272 0.42095 0.42446 0.43530 0.44519 0.46537 0.48782 0.50483 0.50631 0.53918 0.56012 0.58423 0.61628 0.64647 0.66371 0.71109 0.72357 0.73095 0.74030 0.77254 0.81643 0.84107 0.84392 0.87118 0.87310 0.88130 0.90395 0.94268 0.96248 0.98722 1.01467 1.03466 1.04390 1.06152 1.06463 1.07416 1.08043 1.08605 1.10922 1.11104 1.13212 1.15988 1.18118 1.19648 1.22043 1.22799 1.28271 1.33193 1.41234 1.45535 1.63719 1.64478 1.71111 22.35924 22.44885 22.50007 22.57526 22.59767 22.60278 22.64407 22.65772 31.31509 31.46266 41.48524 41.50413 41.51034 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 O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.285523 -0.272056 -0.218622 -0.106729 0.059166 -0.020734 -0.327961 -0.352744 -0.345247 -0.675674 -0.678704 0.304257 -0.756016 0.287137 0.231097 0.216785 0.225775 0.206236 0.231497 0.205911 0.228192 0.222690 0.221992 0.215286 0.226662 0.208863 0.246579 0.251729 0.250154 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N C C C C C C C C -0.285523 -0.272056 -0.218622 -0.106729 0.059166 0.266403 0.119921 0.079267 0.092161 -0.002800 -0.027893 0.304257 -0.007554 0.00000 -3.10954234e-01 1.16610129e+00 -2.02457904e+00 1.13996319e+02 -2.82181945e+00 1.17877654e+02 4.25167167e+00 -8.30973363e+00 1.07049991e+02 -16.7309 -13.9596 -7.9105 -0.0009 -0.0008 -0.0002 14.4204 20.8759 42.4782 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7279 20.7888 42.2530 44.5694 63.8590 75.9868 87.8598 96.1993 143.3610 181.5691 225.9736 228.1046 230.9930 261.1632 287.6861 300.5090 330.9601 369.3860 447.8402 487.7812 542.3049 562.9472 605.6436 699.6676 740.6046 748.5202 816.5509 843.9009 856.9262 893.2363 908.1465 935.5466 981.6799 1000.0555 1040.2283 1050.7265 1052.0066 1088.6315 1108.7864 1136.6060 1171.9045 1180.1857 1203.4932 1253.3216 1258.9306 1301.4120 1303.4690 1311.7050 1327.1293 1355.5220 1358.9991 1377.6586 1382.9726 1392.3441 1393.3620 1450.6715 1452.0895 1454.3726 1457.3248 1473.7614 1474.2824 1480.2193 1485.0589 1485.3412 1670.3717 2977.0262 2988.4764 2995.2459 2999.2647 3005.9361 3016.4712 3025.4642 3045.6285 3052.7472 3070.6311 3081.6573 3085.2297 3089.6150 3094.2750 3094.6989 3143.5985 5.4305 5.2312 2.4925 1.2877 1.9206 2.3290 3.3319 2.6728 2.5034 2.5858 1.1578 1.6178 3.2607 3.5125 3.3130 5.3985 4.2314 3.5574 3.1683 4.5006 4.8931 3.4442 5.0831 5.5519 1.1601 1.5399 2.9729 2.5252 1.3762 1.8391 3.7150 2.2884 2.1357 2.4592 1.6650 2.7706 2.5164 1.8735 2.1806 2.2623 2.2822 3.1426 3.5761 1.2342 1.3285 1.3924 1.2844 1.2823 1.4915 2.2969 1.4423 1.6187 1.2449 1.2106 1.2089 1.0686 1.0689 1.0498 1.0789 1.0602 1.0423 1.0419 1.0713 1.0552 9.8096 1.0360 1.0358 1.0610 1.0600 1.0375 1.0593 1.0843 1.1001 1.1002 1.1016 1.0989 1.0999 1.1053 1.0964 1.1005 1.1011 0.0003 0.0013 0.0026 0.0015 0.0046 0.0079 0.0152 0.0146 0.0303 0.0502 0.0348 0.0496 0.1025 0.1412 0.1616 0.2872 0.2731 0.2860 0.3744 0.6309 0.8479 0.6431 1.0985 1.6013 0.3749 0.5083 1.1679 1.0596 0.5954 0.8645 1.8052 1.1801 1.2126 1.4491 1.0615 1.8022 1.6408 1.3082 1.5795 1.7220 1.8467 2.5789 3.0517 1.1422 1.2406 1.3894 1.2857 1.3000 1.5478 2.4866 1.5695 1.8101 1.4029 1.3828 1.3829 1.3250 1.3279 1.3083 1.3500 1.3567 1.3348 1.3451 1.3920 1.3717 16.1260 5.4099 5.4506 5.6081 5.6183 5.5232 5.6787 5.8476 6.0120 6.0407 6.1198 6.1484 6.1687 6.2165 6.1850 6.2099 6.4112 1.2483 1.5582 0.1972 1.4221 0.2338 1.0605 1.2285 0.2910 2.8985 0.3226 0.4377 1.6719 11.0781 1.8100 0.3882 2.1003 2.9167 1.5700 7.0789 10.0233 11.4200 4.3571 5.1125 14.8644 13.3073 12.4318 2.7744 6.6680 24.7719 19.5992 111.1217 90.2960 106.7950 87.3734 9.5291 8.4888 8.9282 20.2267 5.0008 38.8572 18.5524 217.3701 56.7025 4.7800 23.7381 20.4133 41.0036 0.2952 9.1922 30.0492 13.0263 6.8582 58.9526 13.6059 12.5715 20.6874 5.4743 18.3485 7.1852 1.9869 13.8050 13.2505 9.6271 19.3166 164.1984 33.1456 28.3436 16.6733 9.1725 2.2145 41.6833 8.6252 0.6754 5.4184 18.1658 35.7405 34.9497 53.9728 7.9447 38.6289 8.3061 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.12 0.02 0.07 -0.04 0.06 0.09 0.39 -0.02 -0.02 -0.04 -0.04 0.01 -0.04 -0.01 0.05 -0.07 0.00 0.01 -0.05 -0.12 -0.02 -0.06 0.07 -0.02 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