Gaussian 09 GINC-KIMIK2067 CBGUSER 000289855 EM64L-G09RevD.01 13-Apr-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 220.13999999999993 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,11,12,6,7,8,9,4,5,3,1,2/E:(2,3)(4,5)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,12.3,16.1,17.1/rA:29O1O1ONNCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s4s6;s1s5s6;s2s5s7;s4;s3s10;s5;s12;s12;s13;s14;s15s16;s6;s7;s10;s10;s11;s11;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31996.inp" -scrdir="/scratch/" chk=000289855.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 000289855 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 12 12 12 12 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 R29 R30 R31 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 8 9 11 26 6 7 10 8 9 12 7 8 18 9 19 11 20 21 22 23 13 14 15 24 16 25 17 27 17 28 29 1.1985 1.1989 1.4287 0.9776 1.4954 1.4972 1.4793 1.4473 1.4468 1.4482 1.5234 1.5273 1.0902 1.526 1.0898 1.5427 1.1095 1.1179 1.1088 1.1033 1.4055 1.4058 1.3962 1.0922 1.3963 1.0916 1.3984 1.0901 1.3983 1.09 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 7 8 8 9 4 4 7 7 8 4 4 6 6 9 1 1 5 2 2 5 4 4 4 11 11 20 3 3 3 10 10 22 5 5 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 3 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 26 10 10 9 12 12 8 18 8 18 18 9 19 9 19 19 5 6 6 5 7 7 11 20 21 20 21 21 10 22 23 22 23 23 13 14 14 15 24 24 16 25 25 17 27 27 17 28 28 16 29 29 111.0257 117.7354 117.9043 112.7685 123.6535 123.4669 111.2293 123.8479 106.8571 126.5141 116.3785 111.5553 123.7589 106.9066 126.3766 116.3365 125.7388 127.5742 106.6426 125.7469 127.496 106.6929 107.6029 115.5274 107.6733 110.4587 109.3204 106.1114 108.7878 103.3941 110.6152 111.6939 112.4472 109.533 119.8826 119.4889 120.6276 119.2125 120.9397 119.844 119.2048 120.9453 119.8419 120.595 119.4111 119.9939 120.5944 119.4195 119.9861 119.7647 120.1143 120.1209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 10 10 10 10 6 6 6 7 7 7 9 9 12 12 8 8 12 12 8 8 9 9 8 8 18 18 4 4 7 7 18 18 4 4 6 6 19 19 4 4 4 20 20 20 21 21 21 5 5 14 14 5 5 13 13 12 12 24 24 12 12 25 25 13 13 27 27 14 14 28 28 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 6 6 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 22 23 8 18 9 19 11 20 21 11 20 21 1 6 1 6 2 7 2 7 13 14 13 14 9 19 9 19 1 5 1 5 1 5 2 5 2 5 2 5 3 22 23 3 22 23 3 22 23 15 24 15 24 16 25 16 25 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 75.1392 -166.02 -48.8398 154.0943 7.5372 -154.5202 -7.6137 165.7558 41.8457 -76.5087 95.4746 -28.4356 -146.79 178.4855 -3.7897 2.2051 179.9299 -179.162 3.5777 -2.8735 179.8662 24.6074 -155.0563 -151.2805 29.0557 -0.3381 -143.4495 142.9793 -0.1321 -116.7946 65.5356 -179.9248 2.4053 32.4817 -145.1882 117.882 -64.9207 -179.0523 -1.855 -31.686 145.5114 -177.6613 68.8434 -54.7773 -50.726 -164.2213 72.1581 65.6755 -47.8198 -171.4405 -179.4064 -0.1204 0.2536 179.5395 179.6594 -1.3727 -0.0019 178.9661 -0.2811 179.7937 -179.575 0.4998 -0.2264 179.7494 -179.206 0.7699 0.0572 -179.869 179.982 0.0558 0.2004 -179.8733 -179.7753 0.1509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 174 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= 8001 NPrTT= 41434 LenC2= 7087 LenP2D= 23590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.56D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00530 0.00741 0.00844 0.01012 0.01053 0.01181 0.01759 0.02022 0.02070 0.02079 0.02111 0.02113 0.02119 0.02124 0.02127 0.02144 0.02374 0.03296 0.03712 0.04134 0.04371 0.04995 0.05531 0.05946 0.07080 0.08783 0.10142 0.10789 0.11803 0.12578 0.13767 0.15780 0.15962 0.15999 0.16000 0.16005 0.16325 0.16614 0.18265 0.20266 0.21944 0.21988 0.22049 0.22355 0.23753 0.24578 0.24978 0.25067 0.25143 0.25277 0.25650 0.28318 0.28783 0.29105 0.30010 0.31772 0.32620 0.32790 0.33317 0.34258 0.34588 0.34781 0.34795 0.34808 0.34839 0.34875 0.35101 0.36427 0.37981 0.38960 0.41238 0.41720 0.43937 0.45041 0.45703 0.45969 0.47391 0.51820 0.82220 1.05532 RFO step: Lambda=-6.08480456D-07. 1 2 3 0.00183792 0.00000260 0.00000000 0.00000241 0.00000112 0.00000112 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 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 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 2.36206 2.36375 2.77454 1.87132 2.89178 2.89942 2.82825 2.71998 2.71542 2.72742 2.85483 2.85135 2.06392 2.85078 2.06417 2.91517 2.11146 2.08722 2.07962 2.09781 2.67690 2.67609 2.66480 2.06478 2.66755 2.06360 2.67249 2.06964 2.67034 2.06975 2.06989 1.91416 2.00188 1.99395 1.95725 2.15840 2.16753 1.94277 2.09965 1.86460 2.17412 2.08405 1.94712 2.09855 1.86598 2.17100 2.08490 2.19661 2.22062 1.86573 2.20062 2.21637 1.86611 1.90033 1.97778 1.87416 1.92420 1.89865 1.88668 1.93713 1.83463 1.94847 1.91438 1.93376 1.89225 2.08430 2.09682 2.10207 2.08612 2.09744 2.09958 2.08428 2.09808 2.10073 2.10262 2.08359 2.09697 2.10392 2.08239 2.09688 2.08732 2.09768 2.09818 1.23053 -2.98420 -0.93624 2.75014 0.18493 -2.73870 -0.16625 2.74253 0.59447 -1.48773 1.59784 -0.55021 -2.63242 -3.02579 0.09438 0.11918 -3.04383 3.03077 -0.09667 -0.11422 3.04153 0.67344 -2.46947 -2.46437 0.67590 -0.00362 -2.55527 2.54891 -0.00274 -2.09254 1.07085 3.06713 -0.05266 0.47844 -2.64134 2.09508 -1.06083 -3.06860 0.05867 -0.48236 2.64492 3.03384 1.01420 -1.07423 -1.06952 -3.08916 1.10559 0.99649 -1.02315 -3.11158 -3.14105 -0.00942 0.00187 3.13349 -3.13389 -0.00771 0.00637 3.13256 -0.00708 3.13823 -3.13870 0.00661 -0.00950 3.13553 -3.13566 0.00937 0.00401 -3.13786 -3.14133 -0.00001 0.00437 -3.13695 -3.14070 0.00117 0.00007 0.00002 0.00003 0.00006 0.00002 0.00005 0.00006 0.00000 0.00004 -0.00003 -0.00014 0.00008 0.00001 0.00003 0.00001 0.00004 0.00002 -0.00002 -0.00004 0.00004 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00005 0.00000 0.00001 -0.00004 0.00002 0.00001 0.00003 0.00011 -0.00013 0.00001 0.00001 0.00003 0.00002 -0.00005 0.00001 0.00001 0.00004 0.00002 -0.00005 0.00006 -0.00001 -0.00005 -0.00002 0.00007 -0.00005 -0.00003 0.00004 -0.00003 -0.00004 0.00007 -0.00001 0.00007 -0.00006 0.00003 0.00003 -0.00006 -0.00001 0.00015 -0.00014 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00005 -0.00002 -0.00005 -0.00002 0.00005 0.00004 -0.00003 -0.00006 -0.00002 -0.00001 0.00000 0.00005 0.00006 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00006 0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00004 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00024 -0.00017 0.00000 0.00005 0.00018 0.00000 0.00008 0.00023 0.00002 -0.00065 0.00040 0.00008 0.00032 0.00009 0.00007 0.00004 -0.00007 -0.00006 0.00004 0.00005 0.00008 0.00013 0.00002 0.00008 0.00004 0.00015 0.00004 0.00016 0.00004 0.00008 -0.00035 -0.00008 -0.00001 0.00022 -0.00004 -0.00018 -0.00009 0.00020 0.00018 0.00009 -0.00030 -0.00001 0.00021 0.00020 0.00009 -0.00034 0.00013 0.00016 -0.00024 0.00012 0.00016 -0.00026 0.00001 -0.00030 -0.00009 0.00014 0.00016 0.00008 0.00000 -0.00008 0.00012 0.00005 -0.00006 -0.00003 0.00014 -0.00022 0.00009 -0.00006 -0.00006 0.00012 0.00001 0.00008 -0.00009 0.00000 0.00003 -0.00003 -0.00007 0.00006 0.00001 0.00004 -0.00001 -0.00002 -0.00101 -0.00100 -0.00103 -0.00025 0.00019 0.00011 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-0.00014 0.00031 -0.00017 -0.00021 0.00028 -0.00015 -0.00058 0.00067 0.00003 0.00043 -0.00034 0.00040 0.00016 -0.00038 -0.00027 0.00060 -0.00054 -0.00006 -0.00002 0.00004 -0.00002 0.00008 -0.00003 -0.00005 0.00007 -0.00004 -0.00003 -0.00003 0.00002 0.00000 -0.00004 0.00000 0.00004 -0.00380 -0.00359 -0.00391 0.00043 0.00137 0.00024 -0.00088 -0.00043 0.00027 0.00017 0.00023 0.00093 0.00083 0.00052 0.00071 -0.00057 -0.00039 -0.00042 -0.00069 0.00069 0.00041 0.00193 0.00070 0.00070 -0.00053 0.00002 -0.00060 0.00028 -0.00034 0.00007 -0.00012 -0.00024 -0.00043 -0.00079 -0.00098 -0.00010 0.00018 0.00012 0.00039 0.00102 0.00129 -0.00002 0.00005 0.00053 -0.00019 -0.00013 0.00035 -0.00009 -0.00003 0.00045 -0.00047 -0.00052 0.00077 0.00071 0.00064 0.00048 -0.00061 -0.00076 -0.00040 -0.00016 -0.00034 -0.00011 0.00008 0.00011 0.00023 0.00026 -0.00013 0.00012 -0.00036 -0.00012 0.00029 0.00005 0.00026 0.00001 -0.00015 -0.00018 0.00002 0.00016 0.00033 0.00064 0.00036 0.00005 0.00030 0.00000 -0.00136 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0.00197 0.00211 0.00263 -0.00005 -0.00006 0.00065 0.00063 0.00021 0.00007 -0.00048 -0.00062 -0.00034 -0.00019 -0.00032 -0.00017 0.00001 0.00003 0.00015 0.00016 -0.00013 0.00009 -0.00028 -0.00005 0.00030 0.00007 0.00028 0.00005 2.36191 2.36357 2.77456 1.87147 2.89211 2.90006 2.82861 2.72003 2.71572 2.72742 2.85347 2.85190 2.06401 2.85104 2.06425 2.91529 2.11154 2.08710 2.07950 2.09795 2.67692 2.67616 2.66493 2.06472 2.66755 2.06368 2.67250 2.06968 2.67052 2.06978 2.06995 1.91385 2.00169 1.99346 1.95748 2.15886 2.16684 1.94261 2.09972 1.86487 2.17469 2.08343 1.94708 2.09844 1.86636 2.17165 2.08429 2.19696 2.22072 1.86531 2.20059 2.21684 1.86567 1.90014 1.97776 1.87392 1.92377 1.89948 1.88679 1.93756 1.83421 1.94899 1.91459 1.93332 1.89195 2.08503 2.09606 2.10209 2.08604 2.09742 2.09969 2.08437 2.09813 2.10058 2.10269 2.08357 2.09692 2.10382 2.08247 2.09689 2.08732 2.09767 2.09820 1.22571 -2.98879 -0.94118 2.75032 0.18649 -2.73836 -0.16738 2.74182 0.59448 -1.48769 1.59817 -0.54917 -2.63135 -3.02723 0.09428 0.11711 -3.04456 3.03198 -0.09660 -0.11237 3.04223 0.67453 -2.46907 -2.46398 0.67560 -0.00367 -2.55574 2.54897 -0.00310 -2.09053 1.07149 3.06859 -0.05257 0.47935 -2.64181 2.09352 -1.06124 -3.06977 0.05865 -0.48264 2.64578 3.03587 1.01637 -1.07154 -1.06794 -3.08744 1.10784 0.99846 -1.02104 -3.10896 -3.14110 -0.00948 0.00251 3.13412 -3.13368 -0.00763 0.00589 3.13193 -0.00742 3.13804 -3.13902 0.00644 -0.00949 3.13556 -3.13552 0.00953 0.00387 -3.13776 3.14157 -0.00007 0.00466 -3.13688 -3.14042 0.00122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000037 0.007692 0.001837 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.250685e-06 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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 8 9 11 26 6 7 10 8 9 12 7 8 18 9 19 11 20 21 22 23 13 14 15 24 16 25 17 27 17 28 29 1.25 1.2508 1.4682 0.9903 1.5303 1.5343 1.4966 1.4394 1.4369 1.4433 1.5107 1.5089 1.0922 1.5086 1.0923 1.5426 1.1173 1.1045 1.1005 1.1101 1.4166 1.4161 1.4101 1.0926 1.4116 1.092 1.4142 1.0952 1.4131 1.0953 1.0953 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 6 7 8 8 9 4 4 7 7 8 4 4 6 6 9 1 1 5 2 2 5 4 4 4 11 11 20 3 3 3 10 10 22 5 5 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 3 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 26 10 10 9 12 12 8 18 8 18 18 9 19 9 19 19 5 6 6 5 7 7 11 20 21 20 21 21 10 22 23 22 23 23 13 14 14 15 24 24 16 25 25 17 27 27 17 28 28 16 29 29 109.6731 114.6994 114.2448 112.1424 123.6671 124.1901 111.3124 120.3008 106.834 124.568 119.4074 111.5619 120.2379 106.9129 124.3894 119.4561 125.8563 127.2323 106.8986 126.0861 126.9884 106.92 108.8812 113.3182 107.3817 110.2486 108.7844 108.0989 110.9896 105.1168 111.6392 109.6859 110.7962 108.4182 119.4213 120.139 120.4396 119.5259 120.1744 120.2972 119.4203 120.2109 120.3628 120.4713 119.3807 120.1476 120.5456 119.312 120.1421 119.5946 120.1885 120.2169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 10 10 10 10 6 6 6 7 7 7 9 9 12 12 8 8 12 12 8 8 9 9 8 8 18 18 4 4 7 7 18 18 4 4 6 6 19 19 4 4 4 20 20 20 21 21 21 5 5 14 14 5 5 13 13 12 12 24 24 12 12 25 25 13 13 27 27 14 14 28 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 11 6 6 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 22 23 8 18 9 19 11 20 21 11 20 21 1 6 1 6 2 7 2 7 13 14 13 14 9 19 9 19 1 5 1 5 1 5 2 5 2 5 2 5 3 22 23 3 22 23 3 22 23 15 24 15 24 16 25 16 25 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 70.5039 -170.9819 -53.6428 157.5714 10.5958 -156.9162 -9.5251 157.1353 34.0607 -85.2409 91.5497 -31.5249 -150.8264 -173.3649 5.4078 6.8284 -174.3988 173.6503 -5.5389 -6.5442 174.2666 38.5853 -141.4902 -141.1982 38.7263 -0.2076 -146.406 146.0416 -0.1568 -119.8939 61.3554 175.7337 -3.017 27.4129 -151.3378 120.0394 -60.781 -175.818 3.3617 -27.6371 151.5425 173.8261 58.1093 -61.549 -61.2793 -176.996 63.3457 57.0944 -58.6224 -178.2807 -179.9688 -0.5398 0.1069 179.5359 -179.5589 -0.4415 0.3649 179.4823 -0.4059 179.8072 -179.8342 0.3788 -0.5443 179.6529 -179.6603 0.5369 0.2296 -179.7859 180.0149 -0.0006 0.2503 -179.7342 -179.9486 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 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 0 220.13999999999993 AuxInfo=1/0/N:17,15,16,13,14,10,11,12,6,7,8,9,4,5,3,1,2/E:(2,3)(4,5)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,12.3,16.1,17.1/rA:29O1O1ONNCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s4s6;s1s5s6;s2s5s7;s4;s3s10;s5;s12;s12;s13;s14;s15s16;s6;s7;s10;s10;s11;s11;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.653426 0.000000 6.979473 6.167390 0.000000 3.446319 3.457699 3.692227 0.000000 2.357436 2.357403 6.501702 2.903765 0.000000 2.449808 3.617417 4.937371 1.495408 2.386131 0.000000 3.617638 2.448171 4.564486 1.497188 2.385412 1.523412 0.000000 1.198507 3.557302 6.161706 2.494594 1.447318 1.527319 2.450087 0.000000 3.556678 1.198944 5.692300 2.499815 1.446774 2.449818 1.526008 2.410110 0.000000 4.628493 4.643071 2.416798 1.479316 4.371266 2.546306 2.550097 3.819093 3.825804 0.000000 5.803439 4.847231 1.428692 2.439009 5.139889 3.829681 3.359826 4.920634 4.348202 1.542735 0.000000 2.959371 2.955694 7.777778 4.254047 1.448220 3.787389 3.785540 2.552487 2.549777 5.733340 6.377067 0.000000 2.859776 4.277188 8.448857 4.936771 2.470063 4.454129 4.809607 2.995439 3.768609 6.375683 7.067216 1.405544 0.000000 4.288265 2.863040 8.552348 5.206179 2.465388 4.810065 4.449916 3.778835 3.000723 6.657526 7.148434 1.405837 2.442390 0.000000 4.146508 5.215888 9.743327 6.294676 3.742991 5.837802 6.110310 4.375382 4.931432 7.737399 8.345710 2.416740 1.396244 2.803213 0.000000 5.226720 4.146495 9.830625 6.505271 3.740013 6.111503 5.833877 4.940293 4.377781 7.968118 8.412150 2.416960 2.803225 1.396316 2.419128 0.000000 5.175590 5.169496 10.374804 6.975000 4.242243 6.548861 6.546273 5.186325 5.182756 8.446882 8.951395 2.794052 2.427442 2.427429 1.398384 1.398305 0.000000 2.795094 4.571535 5.175107 2.289330 3.314734 1.090236 2.342202 2.236280 3.432990 2.823818 4.299766 4.653778 5.225821 5.676912 6.594563 6.955027 7.353495 0.000000 4.574458 2.789512 4.494684 2.289690 3.314598 2.340473 1.089812 3.434114 2.234278 2.827461 3.495787 4.652261 5.780626 5.106177 7.037911 6.500668 7.350868 2.818483 0.000000 5.097354 4.999527 2.616350 2.198649 4.858507 2.796513 2.736594 4.271074 4.209747 1.109522 2.192636 6.287590 7.036134 7.131445 8.413110 8.491788 9.063957 2.748634 2.631461 0.000000 4.598592 5.525409 2.719703 2.107678 4.863181 2.924409 3.404533 4.045058 4.604137 1.117939 2.184272 6.166027 6.589017 7.242073 7.953153 8.496155 8.814075 2.995693 3.818269 1.780239 0.000000 5.855111 5.139313 2.001145 2.785853 5.277772 4.251429 3.928826 5.081434 4.658576 2.207750 1.108820 6.369528 6.894850 7.201259 8.112116 8.369369 8.781529 4.829459 4.292344 3.111434 2.471579 0.000000 6.089450 4.210367 2.090048 2.680329 4.995090 4.030257 3.141476 5.068527 3.954611 2.212920 1.103264 6.181990 7.040179 6.754866 8.263852 8.022551 8.704398 4.627626 3.099439 2.646098 3.118838 1.806851 0.000000 2.234740 4.802847 8.123044 4.662237 2.707477 4.164714 4.820407 2.693816 4.074676 6.011200 6.800622 2.178778 1.092223 3.436225 2.158764 3.895399 3.414324 4.840211 5.859896 6.715057 6.048421 6.571157 6.944000 0.000000 4.817640 2.247067 8.303992 5.152172 2.699726 4.819614 4.158608 4.089396 2.706713 6.526821 6.939862 2.178562 3.435568 1.091576 3.894687 2.158271 3.413660 5.677427 4.611675 6.888931 7.251525 7.119514 6.408551 4.345460 0.000000 7.349081 6.275779 0.977580 4.025506 6.778780 5.124261 4.629988 6.468985 5.852151 2.731979 1.999758 8.109145 8.893336 8.801914 10.204658 10.124400 10.767013 5.263668 4.331363 2.535375 3.206381 2.837756 2.314808 8.626730 8.450188 0.000000 4.579526 6.232582 10.376071 6.981467 4.619500 6.525428 6.957125 5.027952 5.875490 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186 187 188 189 190 191 192 193 194 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 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 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 1.13244 0.85920 0.97645 0.82965 1.26365 1.11725 1.03269 0.36452 0.22480 0.35479 1.13244 0.85920 0.97647 0.82925 1.29083 1.10200 1.02051 0.38826 0.20966 0.34745 1.13230 0.85955 0.94474 0.89066 1.00633 1.29124 1.16378 0.26634 0.48891 0.38292 1.15984 0.83024 0.87589 0.85265 0.95109 0.89770 1.05247 0.10364 0.16520 0.25209 1.15927 0.83090 0.82583 0.76665 0.97740 0.97604 1.11093 0.16981 0.10169 0.43023 1.17426 0.81406 0.74757 0.58258 0.88410 0.87985 0.87356 0.11344 0.06759 0.12387 1.17426 0.81404 0.74823 0.58074 0.90195 0.86349 0.87290 0.15966 0.04746 0.11409 1.17452 0.81397 0.79720 0.22162 0.89943 0.85203 0.74770 0.09017 0.08334 0.13757 1.17452 0.81399 0.79835 0.22110 0.88994 0.85976 0.74965 0.09533 0.07659 0.14419 1.17437 0.81419 0.74269 0.62210 0.76693 0.93961 0.92270 0.07318 0.17003 0.14841 1.17440 0.81422 0.74824 0.60124 0.70900 0.93586 0.94807 0.04423 0.17736 0.19308 1.17435 0.81409 0.76425 0.28612 0.79303 0.95291 0.84162 -0.09968 -0.13933 0.11939 1.17433 0.81406 0.75304 0.54218 0.92500 0.92459 0.78768 0.06821 0.17216 0.19082 1.17433 0.81406 0.75284 0.54100 0.91718 0.91738 0.80245 0.04972 0.15721 0.23044 1.17438 0.81410 0.75535 0.52430 0.91181 0.91527 0.79576 0.02608 0.09723 0.22186 1.17438 0.81411 0.75551 0.52120 0.91284 0.91791 0.79219 0.03930 0.11898 0.18682 1.17439 0.81414 0.75623 0.52166 0.93170 0.89663 0.79338 0.15701 0.00155 0.19764 0.50879 0.20522 0.50969 0.20444 0.51465 0.30503 0.50610 0.23785 0.51238 0.24404 0.51768 0.27540 0.51027 0.20817 0.51095 0.21179 0.49582 0.16618 0.51815 0.24873 0.51826 0.24908 0.51915 0.24662 -1.3929 0.7592 2.7785 3.1995 -87.3450 -105.0808 -98.2369 -1.9548 -17.2497 4.4767 9.5426 -8.1932 -1.3493 -1.9548 -17.2497 4.4767 91.5917 3.8298 5.6760 2.4974 33.6811 57.8249 6.4169 -4.2696 -6.2048 7.5566 -5436.5649 -951.4262 -421.5189 -115.9455 -531.2571 35.2458 42.0887 16.2414 15.4292 -941.6415 -1071.3760 -207.0771 65.7155 -8.3158 5.9179 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 0 220.13999999999993 AuxInfo=1/0/N:17,15,16,13,14,10,11,12,6,7,8,9,4,5,3,1,2/E:(2,3)(4,5)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,12.3,16.1,17.1/rA:29O1O1ONNCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s4s6;s1s5s6;s2s5s7;s4;s3s10;s5;s12;s12;s13;s14;s15s16;s6;s7;s10;s10;s11;s11;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.727780 0.000000 7.140522 6.308401 0.000000 3.520924 3.527385 3.776448 0.000000 2.396203 2.397231 6.554679 2.866035 0.000000 2.474131 3.641598 5.006635 1.530265 2.368757 0.000000 3.640831 2.472043 4.636488 1.534308 2.366926 1.510708 0.000000 1.249951 3.585486 6.254579 2.509343 1.439351 1.508870 2.424704 0.000000 3.582934 1.250842 5.788636 2.516176 1.436939 2.425700 1.508568 2.386550 0.000000 4.702635 4.696198 2.481536 1.496643 4.341134 2.548659 2.545572 3.830167 3.828971 0.000000 5.955551 4.901739 1.468222 2.472644 5.142704 3.840283 3.330685 4.981743 4.366877 1.542644 0.000000 2.980474 2.992962 7.791876 4.173791 1.443289 3.761793 3.762619 2.541279 2.545332 5.669827 6.351671 0.000000 3.005372 4.270626 8.313706 4.752482 2.469483 4.425398 4.743654 3.045170 3.728753 6.209510 6.920805 1.416556 0.000000 4.220363 2.980062 8.695904 5.220260 2.478095 4.803527 4.494582 3.734525 3.068164 6.687092 7.235512 1.416126 2.458590 0.000000 4.252406 5.232585 9.615107 6.129472 3.758488 5.823806 6.070971 4.421031 4.920829 7.585672 8.213823 2.442133 1.410149 2.828962 0.000000 5.181134 4.249258 9.942841 6.495700 3.764541 6.115712 5.879427 4.920462 4.443266 7.977938 8.476367 2.441705 2.827218 1.411606 2.443501 0.000000 5.200952 5.230385 10.364469 6.888588 4.268725 6.550547 6.555582 5.203987 5.215804 8.377294 8.918051 2.825460 2.451764 2.452950 1.414220 1.413084 0.000000 2.839465 4.587497 5.143664 2.284966 3.342232 1.092180 2.312450 2.255636 3.412692 2.746564 4.215450 4.689558 5.290185 5.707524 6.674243 7.010053 7.430937 0.000000 4.587452 2.837180 4.464897 2.288060 3.341331 2.310725 1.092310 3.412379 2.256010 2.738082 3.332108 4.692710 5.771773 5.232221 7.065474 6.634694 7.441354 2.747349 0.000000 5.034331 4.997624 2.761383 2.193686 4.761793 2.696299 2.676259 4.169398 4.149563 1.117336 2.195741 6.174891 6.849682 7.101589 8.246706 8.455745 8.966941 2.542926 2.500073 0.000000 4.733649 5.581252 2.700361 2.108917 4.851097 2.980278 3.417371 4.107055 4.615902 1.104507 2.167257 6.106781 6.422534 7.262579 7.789428 8.490442 8.728275 3.001111 3.751243 1.798651 0.000000 6.001375 5.023557 2.051702 2.697685 5.157723 4.207774 3.775725 5.092128 4.529477 2.175908 1.100486 6.202293 6.603957 7.134137 7.822791 8.268898 8.582046 4.740838 4.022870 3.103583 2.487413 0.000000 6.240614 4.298032 2.142454 2.746609 5.038766 4.015233 3.095619 5.132691 4.004241 2.197303 1.110115 6.225725 6.980307 6.918382 8.233230 8.178063 8.772474 4.490714 2.873214 2.568740 3.097606 1.793152 0.000000 2.531804 4.752931 7.868550 4.391621 2.692957 4.118583 4.702173 2.786787 3.990408 5.756681 6.552194 2.180922 1.092636 3.448038 2.176460 3.919846 3.442388 4.905734 5.783039 6.456514 5.797302 6.192052 6.782202 0.000000 4.690162 2.448065 8.562679 5.245188 2.707472 4.812148 4.245981 4.008001 2.821325 6.633216 7.122404 2.180407 3.447767 1.092011 3.920952 2.177955 3.442960 5.677289 4.788297 6.920217 7.342774 7.149968 6.662147 4.350028 0.000000 7.441906 6.500293 0.990258 4.121330 6.860339 5.158061 4.735283 6.527926 6.002044 2.754916 2.028600 8.172643 8.808931 9.013170 10.142249 10.317062 10.835215 5.155523 4.351975 2.623430 3.108833 2.883951 2.383653 8.410324 8.780180 0.000000 4.737173 6.231098 10.158728 6.768768 4.635720 6.508571 6.896523 5.096075 5.849595 8.169818 8.807008 3.432449 2.168732 3.924157 1.095206 3.438173 2.180657 7.308558 7.931151 8.890660 8.244761 8.332771 8.930386 2.498720 5.016146 10.745533 0.000000 6.166770 4.715325 10.704694 7.350943 4.644283 6.968475 6.594350 5.854022 5.124277 8.809073 9.238411 3.431818 3.922473 2.169346 3.438373 1.095267 2.179625 7.847877 7.238694 9.233030 9.395327 9.066119 8.839121 5.015100 2.499843 11.037082 4.347115 0.000000 6.195743 6.227700 11.393989 7.961732 5.364061 7.638913 7.644743 6.274641 6.287602 9.445461 9.950728 3.920799 3.443532 3.444848 2.181205 2.180486 1.095339 8.508497 8.520445 10.054328 9.775115 9.569955 9.800896 4.346740 4.347573 11.887605 2.515052 2.514326 0.000000 1.0790321 0.2256811 0.2110005 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= 185 186 187 188 188 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 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= 8001 NPrTT= 41434 LenC2= 7080 LenP2D= 23557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.30D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.231407137412 -797.994393082455 0.237014054958 -798.482229069116 -0.487835986661 -798.562624076833 -0.080395007717 -798.571735414382 -0.009111337548 -798.574849325368 -0.003113910987 -798.574927281281 -0.000077955913 -798.574935047591 -0.000007766310 -798.574938078575 -0.000003030985 -798.574979505598 -0.000041427023 -798.574979448291 0.000000057307 -798.574979678768 -0.000000230478 -798.574979714839 -0.000000036070 -798.574979734837 -0.000000019999 -798.574979735438 -0.000000000600 -798.574979735438 0.000000000000 -798.574979735452 -0.000000000014 -798.574979735 17 7.955854610716e+02 -4.158446195882e+03 1.417277707901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.47989783e-01 2.98677936e-01 1.09315234e+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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.028642338 -0.073508756 -0.000457720 0.016628471 0.075691117 -0.013286420 -0.026323344 -0.003133878 -0.009003728 -0.007346713 -0.005528868 -0.011348768 -0.000232775 -0.000178775 -0.005221611 0.014521359 0.003227167 0.003252845 0.013128777 -0.000327990 0.003098909 -0.032076492 0.075814648 0.007745843 -0.019479808 -0.077571463 0.019256298 0.002349264 -0.007104215 -0.010931519 0.006684039 -0.006306594 -0.004955935 -0.016650296 -0.000932535 0.003495686 -0.005533115 -0.009646121 -0.003425388 -0.003878200 0.008477832 0.005837691 0.004515215 -0.007313146 -0.004216040 0.005290000 0.007923171 0.001366921 0.010333962 0.000545063 -0.003008765 -0.005324579 0.001349367 0.000834038 -0.005367817 -0.001698834 0.001422729 0.000533254 0.003825905 0.005415217 0.002009703 0.007854806 0.000182921 0.006015257 0.001438614 0.006799355 0.007141856 0.002070766 0.001134227 0.000513978 0.001736537 0.000286965 0.000288887 -0.001301427 -0.000103120 -0.004424564 0.004047452 0.008171612 0.001345083 -0.002887398 -0.001690403 0.001740629 0.003142387 0.000775651 0.004955631 0.000295167 -0.001427491 0.077571463 0.018275503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -798.589854285230 -798.589937053613 -0.000082768383 -798.589924928096 0.000012125517 -798.589939605620 -0.000014677523 -798.589926962390 0.000012643230 -798.589926868816 0.000000093574 -798.589927155703 -0.000000286887 -798.589927209690 -0.000000053987 -798.589927244764 -0.000000035074 -798.589927245041 -0.000000000276 -798.589927245120 -0.000000000079 -798.589927245150 -0.000000000030 -798.589927245 12 7.948993382879e+02 -4.142381640497e+03 1.409608339342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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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 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 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 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 1.13255 0.85912 0.98054 0.85456 1.26278 1.07802 1.02830 0.37348 0.24713 0.36355 1.13255 0.85912 0.98026 0.85433 1.29511 1.06421 1.01021 0.40461 0.22793 0.35876 1.13238 0.85948 0.94900 0.90727 0.97456 1.32221 1.13363 0.25894 0.52236 0.37367 1.16002 0.83006 0.88788 0.88452 0.94890 0.89147 1.00214 0.12823 0.17882 0.23569 1.15926 0.83091 0.82574 0.76354 0.98934 0.97839 1.10317 0.17169 0.09989 0.41061 1.17428 0.81404 0.74831 0.58758 0.89282 0.88708 0.85352 0.12231 0.05797 0.11356 1.17428 0.81403 0.74833 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0.17287 0.51531 0.25351 0.51537 0.25415 0.51546 0.25265 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 C C C C H H H H H H H H H H H H -0.180020 -0.187099 -0.433499 -0.147729 -0.332518 -0.251484 -0.265301 0.170921 0.171792 -0.369652 -0.334081 0.505362 -0.345922 -0.352039 -0.221298 -0.219992 -0.240584 0.287632 0.288470 0.175182 0.265962 0.247102 0.203568 0.265762 0.269473 0.336447 0.231177 0.230481 0.231888 0.00000 -6.08961005e-01 2.31677593e-01 9.61465104e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5478 0.5889 2.4438 2.9521 -83.2622 -108.0191 -99.3624 -0.3150 -19.2201 6.4753 13.6190 -11.1379 -2.4812 -0.3150 -19.2201 6.4753 70.7786 -4.8076 -0.2014 3.2172 29.6788 61.2811 14.1449 -2.7136 -13.3535 13.1761 -5158.0354 -936.3097 -513.8865 -72.0022 -584.0852 27.2266 54.9824 -21.2529 23.0714 -966.9112 -1100.3190 -223.6814 64.1607 -13.1789 -1.0893 0 -798.5899272 6.196E-9 7.032E-5 10.1254177,-8.2807264,-1.8446913,-0.2341965,-14.2896859,4.814203 C01 [X(C12H12N2O3)] -0.608961 0.2316776 0.9614651 @ -0.000008389 -0.000083672 -0.000025328 0.000037406 0.000000961 -0.000025513 -0.000017249 0.000042603 -0.000157441 0.000008764 -0.000046747 -0.000150168 -0.000012794 -0.000073270 -0.000020509 -0.000114899 0.000323957 -0.000040062 0.000046481 -0.000324474 0.000123937 0.000100926 0.000018482 0.000099989 -0.000013660 0.000181221 0.000051683 -0.000042913 -0.000055429 -0.000015477 -0.000034834 -0.000008234 0.000062677 -0.000045473 -0.000077264 -0.000009323 -0.000007510 0.000004624 -0.000029363 -0.000023725 0.000001117 0.000001018 0.000035125 0.000029221 0.000015853 -0.000029988 0.000051628 0.000031972 0.000016996 -0.000045900 -0.000032359 0.000041220 -0.000060071 0.000003177 0.000018531 0.000051895 -0.000018698 -0.000035198 0.000030532 0.000000845 0.000047571 -0.000002871 0.000046135 -0.000046188 0.000011238 0.000019846 0.000071492 0.000028123 -0.000010554 0.000011057 0.000018416 -0.000006028 -0.000005426 0.000021438 0.000007230 -0.000005071 -0.000039979 0.000082918 -0.000000317 -0.000002903 -0.000009337 0.000001471 0.000003827 0.000005611 0.000006593 0.000001531 -0.000002731 220.13999999999993 AuxInfo=1/0/N:17,15,16,13,14,10,11,12,6,7,8,9,4,5,3,1,2/E:(2,3)(4,5)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,12.3,16.1,17.1/rA:29O1O1ONNCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s4s6;s1s5s6;s2s5s7;s4;s3s10;s5;s12;s12;s13;s14;s15s16;s6;s7;s10;s10;s11;s11;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000289855 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,11,12,6,7,8,9,4,5,3,1,2/E:(2,3)(4,5)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,12.3,16.1,17.1/rA:29O1O1ONNCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s4s6;s1s5s6;s2s5s7;s4;s3s10;s5;s12;s12;s13;s14;s15s16;s6;s7;s10;s10;s11;s11;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32574.inp" -scrdir="/scratch/" chk=000289855-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 000289855 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 12 12 12 12 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000381 0.000076 0.043516 0.010698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.634747e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1139.2840075814 194 456 194 61 61 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 0 220.13999999999993 AuxInfo=1/0/N:17,15,16,13,14,10,11,12,6,7,8,9,4,5,3,1,2/E:(2,3)(4,5)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,12.3,16.1,17.1/rA:29O1O1ONNCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s4s6;s1s5s6;s2s5s7;s4;s3s10;s5;s12;s12;s13;s14;s15s16;s6;s7;s10;s10;s11;s11;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.727780 0.000000 7.140523 6.308401 0.000000 3.520924 3.527384 3.776448 0.000000 2.396204 2.397230 6.554679 2.866034 0.000000 2.474130 3.641598 5.006636 1.530266 2.368757 0.000000 3.640831 2.472043 4.636488 1.534308 2.366926 1.510709 0.000000 1.249951 3.585486 6.254580 2.509343 1.439352 1.508869 2.424704 0.000000 3.582934 1.250842 5.788637 2.516176 1.436939 2.425700 1.508568 2.386551 0.000000 4.702635 4.696198 2.481537 1.496644 4.341134 2.548660 2.545572 3.830167 3.828971 0.000000 5.955551 4.901740 1.468222 2.472644 5.142704 3.840284 3.330685 4.981743 4.366878 1.542644 0.000000 2.980474 2.992961 7.791877 4.173790 1.443289 3.761793 3.762618 2.541279 2.545332 5.669827 6.351671 0.000000 3.005372 4.270625 8.313706 4.752481 2.469483 4.425398 4.743653 3.045171 3.728753 6.209510 6.920805 1.416557 0.000000 4.220364 2.980062 8.695904 5.220259 2.478096 4.803527 4.494582 3.734525 3.068165 6.687092 7.235512 1.416126 2.458590 0.000000 4.252406 5.232585 9.615107 6.129471 3.758488 5.823806 6.070971 4.421031 4.920830 7.585672 8.213823 2.442133 1.410149 2.828962 0.000000 5.181135 4.249258 9.942842 6.495700 3.764542 6.115712 5.879428 4.920463 4.443267 7.977939 8.476367 2.441706 2.827218 1.411607 2.443502 0.000000 5.200952 5.230384 10.364468 6.888587 4.268725 6.550547 6.555581 5.203987 5.215804 8.377293 8.918050 2.825460 2.451764 2.452950 1.414221 1.413084 0.000000 2.839465 4.587496 5.143664 2.284966 3.342232 1.092179 2.312450 2.255635 3.412692 2.746564 4.215450 4.689557 5.290185 5.707524 6.674242 7.010053 7.430936 0.000000 4.587452 2.837180 4.464897 2.288060 3.341330 2.310726 1.092310 3.412379 2.256009 2.738083 3.332109 4.692710 5.771773 5.232221 7.065474 6.634694 7.441354 2.747348 0.000000 5.034331 4.997624 2.761384 2.193687 4.761793 2.696299 2.676260 4.169398 4.149564 1.117336 2.195742 6.174891 6.849681 7.101589 8.246706 8.455746 8.966940 2.542926 2.500073 0.000000 4.733649 5.581252 2.700361 2.108917 4.851097 2.980278 3.417371 4.107055 4.615902 1.104507 2.167257 6.106781 6.422533 7.262579 7.789427 8.490442 8.728275 3.001111 3.751243 1.798651 0.000000 6.001375 5.023558 2.051702 2.697685 5.157723 4.207775 3.775725 5.092128 4.529477 2.175907 1.100485 6.202293 6.603957 7.134137 7.822790 8.268898 8.582046 4.740837 4.022870 3.103582 2.487412 0.000000 6.240614 4.298032 2.142455 2.746609 5.038766 4.015234 3.095619 5.132691 4.004241 2.197304 1.110115 6.225724 6.980307 6.918382 8.233229 8.178064 8.772473 4.490714 2.873214 2.568741 3.097606 1.793152 0.000000 2.531804 4.752931 7.868550 4.391621 2.692958 4.118583 4.702173 2.786787 3.990408 5.756681 6.552195 2.180922 1.092636 3.448038 2.176459 3.919846 3.442388 4.905734 5.783039 6.456514 5.797301 6.192052 6.782201 0.000000 4.690163 2.448065 8.562679 5.245187 2.707472 4.812148 4.245982 4.008001 2.821325 6.633217 7.122404 2.180407 3.447767 1.092011 3.920952 2.177955 3.442959 5.677289 4.788297 6.920217 7.342774 7.149969 6.662147 4.350028 0.000000 7.441906 6.500293 0.990258 4.121331 6.860339 5.158062 4.735283 6.527926 6.002044 2.754915 2.028600 8.172643 8.808931 9.013170 10.142248 10.317063 10.835214 5.155523 4.351975 2.623430 3.108833 2.883951 2.383653 8.410323 8.780181 0.000000 4.737174 6.231098 10.158728 6.768768 4.635721 6.508572 6.896524 5.096076 5.849595 8.169818 8.807009 3.432450 2.168732 3.924157 1.095205 3.438173 2.180656 7.308558 7.931152 8.890661 8.244761 8.332771 8.930386 2.498720 5.016146 10.745534 0.000000 6.166770 4.715326 10.704694 7.350943 4.644284 6.968476 6.594350 5.854023 5.124278 8.809074 9.238412 3.431819 3.922473 2.169346 3.438374 1.095267 2.179625 7.847877 7.238694 9.233030 9.395327 9.066120 8.839121 5.015100 2.499844 11.037082 4.347115 0.000000 6.195743 6.227699 11.393989 7.961731 5.364061 7.638913 7.644743 6.274641 6.287602 9.445461 9.950729 3.920799 3.443532 3.444847 2.181206 2.180486 1.095339 8.508497 8.520445 10.054329 9.775115 9.569955 9.800896 4.346740 4.347573 11.887605 2.515052 2.514326 0.000000 C12H12N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:17,15,16,13,14,10,11,12,6,7,8,9,4,5,3,1,2/E:(2,3)(4,5)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,12.3,16.1,17.1/rA:29O1O1ONNCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s4s6;s1s5s6;s2s5s7;s4;s3s10;s5;s12;s12;s13;s14;s15s16;s6;s7;s10;s10;s11;s11;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0790319 0.2256811 0.2110005 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= 8001 NPrTT= 41434 LenC2= 7080 LenP2D= 23557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.30D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.242297681559 -797.885459107143 0.356838574417 -798.368650870001 -0.483191762858 -798.582439342005 -0.213788472005 -798.586928354592 -0.004489012587 -798.589779768347 -0.002851413755 -798.589860495673 -0.000080727327 -798.589903700404 -0.000043204731 -798.589916627450 -0.000012927046 -798.589947420741 -0.000030793291 -798.589947134757 0.000000285984 -798.589947686263 -0.000000551506 -798.589947700422 -0.000000014159 -798.589947719320 -0.000000018898 -798.589947722922 -0.000000003601 -798.589947723050 -0.000000000128 -798.589947723039 0.000000000010 -798.589947723054 -0.000000000015 -798.589947723 18 7.948991937696e+02 -4.142381395532e+03 1.409608246458e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614127. 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= 18915 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= 9.01D-15 1.11D-09 XBig12= 3.52D+02 9.58D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 1.66D+02 2.21D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 1.39D+00 1.39D-01. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 9.68D-04 2.45D-03. 71 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 8.64D-08 2.83D-05. 8 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 5.99D-12 2.40D-07. 3 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 1.35D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.74D-15 Solved reduced A of dimension 430 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.542 -6.527 141.017 15.130 12.622 100.959 318.509 -10.570 338.637 29.015 38.895 181.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1546.500S 2018-04-13T02:05:15.000+02:00 -18.77858 -18.77773 -18.77502 -14.07673 -14.05159 -10.03897 -10.03822 -9.97585 -9.97564 -9.96157 -9.95985 -9.95157 -9.91512 -9.91478 -9.91382 -9.91373 -9.91315 -1.00053 -0.98092 -0.94235 -0.93280 -0.88626 -0.78591 -0.74130 -0.69299 -0.68520 -0.65090 -0.63914 -0.58843 -0.58210 -0.56548 -0.54650 -0.52072 -0.48629 -0.47607 -0.47277 -0.44573 -0.43534 -0.43105 -0.42076 -0.40260 -0.39832 -0.39662 -0.39306 -0.38536 -0.37839 -0.37044 -0.35737 -0.34607 -0.33290 -0.32581 -0.31506 -0.31142 -0.28862 -0.27727 -0.26500 -0.23627 -0.23340 -0.23105 -0.22125 -0.21975 -0.09875 -0.06829 -0.04309 -0.02595 0.01844 0.04827 0.05807 0.06338 0.07591 0.08957 0.09142 0.10349 0.10698 0.11663 0.12781 0.13249 0.13575 0.13637 0.14814 0.15298 0.15720 0.16342 0.16886 0.18306 0.19216 0.20018 0.20437 0.22112 0.22389 0.23674 0.24504 0.25430 0.26565 0.27079 0.27924 0.28342 0.28476 0.29694 0.31266 0.31675 0.32690 0.33106 0.33372 0.34572 0.35372 0.35674 0.36025 0.36642 0.36729 0.38105 0.38763 0.39625 0.39905 0.41304 0.41381 0.42624 0.43772 0.44486 0.45639 0.46397 0.47105 0.47755 0.49509 0.51406 0.51681 0.52146 0.56218 0.59777 0.59984 0.61313 0.62011 0.63144 0.64343 0.65236 0.66180 0.67861 0.69873 0.71486 0.74349 0.76766 0.77766 0.79149 0.82760 0.83036 0.84218 0.85325 0.87738 0.89765 0.90596 0.91364 0.92691 0.92924 0.94424 0.96458 0.97670 0.98878 1.00406 1.03361 1.04399 1.07487 1.07990 1.11226 1.11909 1.15780 1.17825 1.22369 1.25193 1.28733 1.31704 1.37824 1.43731 1.45384 1.49115 1.60887 1.64841 1.66750 22.28604 22.36368 22.43025 22.47475 22.53327 22.54687 22.55076 22.59513 22.60862 22.62503 22.66909 22.76383 31.46365 31.49427 41.46000 41.51624 41.52742 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 C C C C H H H H H H H H H H H H -0.179988 -0.187073 -0.433503 -0.147733 -0.332549 -0.251540 -0.265269 0.170960 0.171786 -0.369669 -0.334046 0.505244 -0.345856 -0.352012 -0.221307 -0.219985 -0.240603 0.287648 0.288464 0.175203 0.265956 0.247095 0.203559 0.265739 0.269482 0.336446 0.231181 0.230474 0.231898 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 O O O N N C C C C C C C C C C C C -0.179988 -0.187073 -0.097058 -0.147733 -0.332549 0.036108 0.023195 0.170960 0.171786 0.071490 0.116607 0.505244 -0.080118 -0.082530 0.009874 0.010489 -0.008705 0.00000 -6.03667622e-01 -1.27338430e-01 -9.84106472e-01 2.09541996e+02 -6.52725103e+00 1.41017283e+02 1.51296444e+01 1.26220904e+01 1.00959078e+02 -4.3253 -0.0008 -0.0004 0.0001 0.9600 8.6455 32.6943 44.3300 60.0610 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 32.6807 44.2673 60.0585 81.9516 91.8527 109.9581 150.3677 183.1657 201.0281 265.5025 276.4173 295.5819 298.5909 336.0363 374.2895 403.6448 435.7638 481.1003 511.9889 538.1558 591.8973 612.9727 648.2569 677.1276 692.5907 703.3314 717.4310 765.1998 775.4186 806.4660 821.9571 837.8694 866.8021 914.6137 958.0645 970.7624 971.2010 989.7718 990.3274 994.9504 1029.6110 1030.8913 1046.9939 1063.0280 1075.8367 1093.2759 1125.2109 1141.4779 1175.8940 1176.6713 1192.0236 1199.7904 1250.6997 1276.2929 1300.8811 1307.9305 1328.4076 1329.8001 1345.6243 1380.5407 1384.9624 1445.1337 1461.4556 1479.9460 1486.9484 1595.8055 1611.3442 1642.2387 1697.9835 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