Gaussian 09 GINC-KIMIK2032 CBGUSER 000222081 EM64L-G09RevD.01 1-Dec-2017 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 190.09589999999992 0 1 AuxInfo=1/0/N:13,10,9,11,14,12,7,8,6,4,5,1,3,2/CRV:4.3,5.3,6.3,12.1,13.1,14.1/rA:25O1O1O1NNNNNCCC3C3CC3HHHHHHHHHHH/rB:;;;;;;;s4s6;s7s9;s1s5s10;s2s4s5;s5;s3s6s8;s9;s10;s4;s6;s7;s7;s13;s13;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11234.inp" -scrdir="/scratch/" chk=000222081.chk nprocshared=4 mem=7GB #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 000222081 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 13 13 13 11 12 14 9 12 17 11 12 13 9 14 18 10 19 20 14 24 25 10 15 11 16 21 22 23 1.2064 1.2146 1.221 1.4767 1.4135 1.0264 1.4258 1.4311 1.4898 1.486 1.4253 1.0204 1.4759 1.0153 1.0175 1.4042 1.0074 1.0146 1.5589 1.1344 1.5404 1.1297 1.1052 1.1036 1.1045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 11 11 12 9 9 14 10 10 19 14 14 24 4 4 4 6 6 10 7 7 7 9 9 11 1 1 5 2 2 4 5 5 5 21 21 22 3 3 6 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 12 17 17 12 13 13 14 18 18 19 20 20 24 25 25 6 10 15 10 15 15 9 11 16 11 16 16 5 10 10 4 5 5 21 22 23 22 23 23 6 8 8 122.8481 117.569 116.3338 124.8867 118.3669 116.5985 117.3725 116.4658 119.445 111.3944 111.95 108.5172 121.6644 116.4114 114.5592 112.507 109.4681 107.744 108.6155 108.0161 110.4832 113.9285 106.1992 108.6435 111.9328 108.8927 106.9679 120.5208 123.8606 115.594 121.19 122.4994 116.3092 109.8143 110.4726 110.4361 108.5375 109.2458 108.2894 121.5955 122.3298 116.0746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 17 17 17 9 9 17 17 12 12 13 13 11 11 13 13 11 11 11 12 12 12 14 14 14 18 18 18 9 9 18 18 19 19 19 20 20 20 24 24 25 25 4 4 4 6 6 6 15 15 15 7 7 9 9 16 16 4 4 4 4 4 4 4 4 4 4 5 5 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 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 14 14 14 14 10 10 10 10 10 10 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 6 10 15 6 10 15 2 5 2 5 1 10 1 10 2 4 2 4 21 22 23 21 22 23 4 10 15 4 10 15 3 8 3 8 9 11 16 9 11 16 3 6 3 6 7 11 16 7 11 16 7 11 16 1 5 1 5 1 5 -80.8706 39.9906 160.1763 77.9968 -161.142 -40.9563 168.6397 -11.7869 9.5311 -170.8955 172.441 -5.8243 -12.1418 169.593 172.2895 -7.2778 -3.2009 177.2318 32.0591 -87.6259 152.5999 -152.1443 88.1707 -31.6035 -91.6616 146.9895 27.1324 59.5166 -61.8323 178.3106 -10.5029 169.3659 -160.795 19.0738 74.4488 -161.8787 -47.1233 -47.2629 76.4096 -168.835 -160.5457 19.5866 -12.1651 167.9671 71.1298 -49.3809 -167.4363 -165.675 73.8143 -44.2411 -47.367 -167.8777 74.0669 91.5169 -90.2827 -143.5724 34.628 -24.3759 153.8245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5282 LenP2D= 18116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.59D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00278 0.00441 0.00487 0.00839 0.00867 0.00962 0.01102 0.01228 0.01336 0.01504 0.01580 0.02171 0.03263 0.04269 0.04598 0.04877 0.05214 0.05602 0.06022 0.06401 0.06890 0.07360 0.07465 0.12047 0.13470 0.15100 0.15436 0.15742 0.15926 0.15983 0.16054 0.16104 0.16464 0.16598 0.17880 0.20508 0.22135 0.23917 0.24723 0.25063 0.25196 0.25786 0.25861 0.26837 0.27903 0.30492 0.31982 0.33084 0.33168 0.33258 0.33302 0.33794 0.33848 0.35493 0.38832 0.39107 0.41466 0.42200 0.43329 0.44316 0.44910 0.45007 0.45663 0.46828 0.47347 0.80186 0.96054 0.98998 RFO step: Lambda=-2.88128094D-07. 1 2 3 0.00137415 0.00000193 0.00000000 0.00000244 0.00000173 0.00000173 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 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 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 2.39186 2.38328 2.40282 2.79067 2.61957 1.93446 2.65901 2.72654 2.80018 2.77891 2.64510 1.93056 2.78100 1.93470 1.93781 2.62432 1.92282 1.92188 2.90542 2.08055 2.92578 2.08359 2.08395 2.08293 2.07722 2.16225 2.03176 2.01897 2.16901 2.05771 2.05639 2.05469 2.08878 2.12493 1.98962 1.99353 1.97695 2.16027 2.03989 2.07956 1.97618 1.88806 1.86234 1.93701 1.88878 1.90936 1.91262 1.95461 1.89378 1.92658 1.91083 1.86426 2.12061 2.13270 2.02690 2.15461 2.11714 2.01138 1.92384 1.91690 1.87880 1.88826 1.92728 1.92905 2.11591 2.14358 2.02370 -1.38624 0.76817 2.82093 1.34356 -2.78521 -0.73245 2.89729 -0.25547 0.16476 -2.98800 3.08559 -0.13696 -0.06979 2.99085 3.03675 -0.09393 -0.09107 3.06143 1.11995 -0.95896 -3.06015 -2.03452 2.16976 0.06856 -1.21308 2.94286 0.84763 1.74783 -0.37941 -2.47464 0.01745 -3.12309 -2.93949 0.20315 3.01451 -1.12458 0.92889 -0.95763 1.18646 -3.04326 -3.02084 0.11968 0.03046 -3.11220 1.25196 -0.90867 -2.95610 -2.85332 1.26924 -0.77820 -0.77038 -2.93101 1.30474 1.57700 -1.48303 -2.57003 0.65313 -0.49403 2.72913 0.00000 0.00018 0.00000 -0.00005 -0.00002 -0.00001 0.00014 -0.00013 0.00002 -0.00007 0.00000 0.00002 0.00009 0.00007 0.00008 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00011 -0.00010 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00007 -0.00002 -0.00005 -0.00001 -0.00003 0.00004 -0.00004 -0.00004 0.00009 0.00004 -0.00003 -0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00006 0.00011 -0.00002 -0.00011 0.00006 -0.00002 0.00028 -0.00036 0.00001 -0.00003 0.00008 0.00001 0.00015 0.00016 0.00020 0.00006 0.00002 0.00003 0.00005 0.00002 0.00012 0.00001 -0.00011 0.00004 0.00005 -0.00012 0.00027 -0.00020 -0.00001 0.00027 -0.00027 -0.00006 0.00008 0.00000 0.00013 -0.00020 -0.00002 -0.00005 0.00005 0.00000 0.00009 -0.00007 -0.00001 -0.00001 -0.00003 0.00002 0.00004 -0.00004 0.00009 -0.00020 0.00012 0.00000 0.00012 -0.00004 -0.00010 0.00009 -0.00016 0.00006 -0.00036 -0.00002 0.00040 0.00014 0.00026 -0.00041 0.00000 -0.00002 0.00002 0.00042 0.00042 0.00040 0.00024 0.00024 0.00022 0.00017 -0.00004 0.00025 0.00004 0.00045 0.00007 0.00023 -0.00015 -0.00042 -0.00021 -0.00021 0.00000 -0.00517 -0.00510 -0.00483 -0.00537 -0.00530 -0.00503 -0.00037 -0.00034 -0.00034 -0.00033 -0.00030 -0.00030 -0.00033 -0.00059 -0.00038 -0.00063 0.00116 0.00091 0.00094 0.00102 0.00077 0.00080 -0.00063 -0.00038 -0.00054 -0.00029 -0.00065 -0.00049 -0.00044 -0.00059 -0.00042 -0.00038 -0.00062 -0.00046 -0.00041 -0.00001 0.00036 -0.00013 0.00024 -0.00010 0.00028 -0.00001 0.00012 -0.00001 -0.00009 -0.00001 0.00000 0.00018 -0.00009 0.00009 -0.00018 -0.00007 0.00002 -0.00011 -0.00008 -0.00006 -0.00008 0.00002 -0.00002 -0.00012 0.00001 0.00011 -0.00011 -0.00001 0.00000 -0.00015 0.00002 0.00020 0.00019 -0.00011 0.00032 -0.00022 -0.00010 0.00010 0.00003 -0.00010 0.00000 0.00007 0.00003 -0.00003 0.00006 0.00017 -0.00012 -0.00003 -0.00027 0.00011 0.00015 -0.00010 0.00017 -0.00002 0.00007 -0.00005 -0.00008 0.00027 -0.00001 -0.00030 -0.00026 0.00006 0.00020 -0.00011 -0.00013 0.00038 0.00017 -0.00039 0.00007 0.00001 0.00013 -0.00014 -0.00018 -0.00050 -0.00040 0.00104 0.00072 0.00082 0.00081 0.00085 -0.00040 -0.00036 0.00027 -0.00032 -0.00049 -0.00109 -0.00038 -0.00042 0.00037 0.00034 0.00156 0.00150 0.00126 0.00085 0.00079 0.00055 0.00033 0.00056 0.00047 0.00054 0.00077 0.00068 0.00003 0.00030 -0.00020 0.00007 0.00078 0.00092 0.00092 0.00079 0.00093 0.00092 -0.00090 -0.00118 -0.00023 -0.00050 -0.00022 -0.00042 -0.00034 -0.00027 -0.00047 -0.00039 -0.00020 -0.00040 -0.00032 0.00012 0.00071 0.00017 0.00075 0.00010 0.00068 -0.00007 0.00022 -0.00003 -0.00021 0.00005 -0.00003 0.00046 -0.00045 0.00011 -0.00020 0.00002 0.00003 0.00004 0.00008 0.00013 -0.00002 0.00005 0.00001 -0.00007 0.00003 0.00022 -0.00010 -0.00013 0.00004 -0.00010 -0.00010 0.00047 -0.00001 -0.00012 0.00059 -0.00049 -0.00016 0.00018 0.00003 0.00002 -0.00021 0.00004 -0.00002 0.00002 0.00006 0.00027 -0.00019 -0.00003 -0.00028 0.00008 0.00017 -0.00005 0.00013 0.00007 -0.00013 0.00007 -0.00007 0.00039 -0.00006 -0.00040 -0.00017 -0.00009 0.00026 -0.00048 -0.00015 0.00078 0.00031 -0.00013 -0.00035 0.00001 0.00012 -0.00013 0.00024 -0.00008 0.00000 0.00127 0.00095 0.00104 0.00098 0.00081 -0.00015 -0.00032 0.00072 -0.00025 -0.00026 -0.00123 -0.00080 -0.00063 0.00017 0.00034 -0.00361 -0.00360 -0.00357 -0.00452 -0.00452 -0.00448 -0.00005 0.00022 0.00012 0.00020 0.00047 0.00038 -0.00031 -0.00029 -0.00058 -0.00056 0.00194 0.00183 0.00185 0.00182 0.00170 0.00172 -0.00154 -0.00156 -0.00077 -0.00079 -0.00087 -0.00091 -0.00078 -0.00086 -0.00090 -0.00077 -0.00082 -0.00086 -0.00073 0.00011 0.00107 0.00004 0.00099 0.00000 0.00096 2.39179 2.38350 2.40279 2.79046 2.61962 1.93443 2.65947 2.72609 2.80028 2.77871 2.64511 1.93058 2.78104 1.93478 1.93794 2.62430 1.92287 1.92189 2.90535 2.08058 2.92601 2.08349 2.08383 2.08297 2.07711 2.16215 2.03224 2.01896 2.16889 2.05830 2.05590 2.05452 2.08895 2.12496 1.98964 1.99333 1.97700 2.16025 2.03991 2.07962 1.97644 1.88787 1.86231 1.93673 1.88886 1.90953 1.91256 1.95474 1.89385 1.92645 1.91090 1.86418 2.12100 2.13265 2.02650 2.15444 2.11705 2.01164 1.92336 1.91675 1.87958 1.88857 1.92714 1.92871 2.11592 2.14370 2.02357 -1.38601 0.76809 2.82093 1.34484 -2.78426 -0.73141 2.89827 -0.25466 0.16461 -2.98832 3.08631 -0.13721 -0.07005 2.98962 3.03595 -0.09456 -0.09090 3.06177 1.11634 -0.96256 -3.06372 -2.03904 2.16524 0.06408 -1.21313 2.94308 0.84775 1.74804 -0.37894 -2.47427 0.01715 -3.12338 -2.94008 0.20259 3.01646 -1.12275 0.93074 -0.95582 1.18816 -3.04153 -3.02238 0.11813 0.02968 -3.11300 1.25109 -0.90958 -2.95689 -2.85418 1.26834 -0.77897 -0.77120 -2.93187 1.30401 1.57711 -1.48196 -2.56999 0.65413 -0.49403 2.73009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000036 0.005247 0.001374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.614467e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 13 13 13 11 12 14 9 12 17 11 12 13 9 14 18 10 19 20 14 24 25 10 15 11 16 21 22 23 1.2657 1.2612 1.2715 1.4768 1.3862 1.0237 1.4071 1.4428 1.4818 1.4705 1.3997 1.0216 1.4716 1.0238 1.0254 1.3887 1.0175 1.017 1.5375 1.101 1.5483 1.1026 1.1028 1.1022 1.0992 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 9 12 11 11 12 9 9 14 10 10 19 14 14 24 4 4 4 6 6 10 7 7 7 9 9 11 1 1 5 2 2 4 5 5 5 21 21 22 3 3 6 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 12 17 17 12 13 13 14 18 18 19 20 20 24 25 25 6 10 15 10 15 15 9 11 16 11 16 16 5 10 10 4 5 5 21 22 23 22 23 23 6 8 8 123.8875 116.4115 115.6787 124.2753 117.898 117.8222 117.725 119.6781 121.7496 113.997 114.2211 113.2712 123.7746 116.877 119.15 113.2267 108.1778 106.7044 110.9824 108.219 109.3981 109.5848 111.9912 108.5057 110.3848 109.4825 106.814 121.5022 122.1949 116.133 123.45 121.3033 115.2436 110.228 109.8301 107.6476 108.1892 110.4249 110.5265 121.2325 122.8183 115.9492 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 17 17 17 9 9 17 17 12 12 13 13 11 11 13 13 11 11 11 12 12 12 14 14 14 18 18 18 9 9 18 18 19 19 19 20 20 20 24 24 25 25 4 4 4 6 6 6 15 15 15 7 7 9 9 16 4 4 4 4 4 4 4 4 4 4 5 5 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 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 14 14 14 14 10 10 10 10 10 10 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 6 10 15 6 10 15 2 5 2 5 1 10 1 10 2 4 2 4 21 22 23 21 22 23 4 10 15 4 10 15 3 8 3 8 9 11 16 9 11 16 3 6 3 6 7 11 16 7 11 16 7 11 16 1 5 1 5 1 -79.4258 44.0129 161.6271 76.9806 -159.5807 -41.9665 166.0024 -14.6376 9.4401 -171.1998 176.791 -7.8473 -3.9986 171.3631 173.9932 -5.3818 -5.2177 175.4073 64.1681 -54.9443 -175.3337 -116.5697 124.3179 3.9285 -69.5044 168.6133 48.5655 100.1435 -21.7387 -141.7866 1.0 -178.9399 -168.4205 11.6395 172.7188 -64.4337 53.2213 -54.8682 67.9793 -174.3658 -173.0816 6.8574 1.745 -178.3161 71.732 -52.0628 -169.3722 -163.4834 72.7218 -44.5876 -44.1397 -167.9345 74.7561 90.3553 -84.9713 -147.2517 37.4216 -28.3059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.09589999999992 AuxInfo=1/0/N:13,10,9,11,14,12,7,8,6,4,5,1,3,2/CRV:4.3,5.3,6.3,12.1,13.1,14.1/rA:25O1O1O1NNNNNCCC3C3CC3HHHHHHHHHHH/rB:;;;;;;;s4s6;s7s9;s1s5s10;s2s4s5;s5;s3s6s8;s9;s10;s4;s6;s7;s7;s13;s13;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.609055 0.000000 6.106257 5.538490 0.000000 4.072362 2.291622 3.504826 0.000000 2.288119 2.321885 5.398546 2.416445 0.000000 3.928562 4.277019 2.312100 2.463563 3.435192 0.000000 3.158256 4.563036 5.004766 3.092649 3.205563 3.796274 0.000000 6.036878 5.959584 2.301427 4.434445 5.569127 2.400531 6.130758 0.000000 3.638270 3.637597 2.770717 1.476749 2.860875 1.486024 2.544589 3.746135 0.000000 2.428788 4.123563 4.126800 2.479005 2.510684 2.473341 1.475923 4.840397 1.558902 0.000000 1.206375 3.632816 5.190934 2.878912 1.425844 3.115794 2.412414 5.396933 2.568450 1.540410 0.000000 3.611006 1.214602 4.764309 1.413516 1.431097 3.269035 3.504456 5.233878 2.538364 2.920655 2.532834 0.000000 2.770736 2.768636 6.790050 3.765016 1.489762 4.759287 4.424608 6.699272 4.341953 3.881465 2.504171 2.485270 0.000000 5.340303 5.157347 1.221022 3.299867 4.755260 1.425266 4.889888 1.404207 2.487415 3.726202 4.532238 4.322857 6.060684 0.000000 4.573384 4.405983 2.329180 2.118648 3.901383 2.130211 2.744572 3.954133 1.134375 2.225895 3.542222 3.419831 5.389309 2.558583 0.000000 2.581148 5.158625 4.200005 3.439113 3.390542 2.593161 2.126197 4.713353 2.201586 1.129734 2.159838 3.944333 4.648653 3.730945 2.652964 0.000000 5.089942 2.505954 3.306745 1.026403 3.329853 2.923452 3.913545 4.443465 2.153441 3.409781 3.901820 2.082957 4.558023 3.340870 2.406008 4.300104 0.000000 3.539597 4.088814 3.194379 2.776984 3.077346 1.020386 4.206134 2.595058 2.144992 2.772846 2.883255 3.141420 4.202556 2.121892 3.036369 2.903997 3.335082 0.000000 3.973756 5.379493 4.909277 3.654714 4.162219 4.095662 1.015334 6.271879 2.888809 2.074261 3.304608 4.328334 5.427905 4.982215 2.697948 2.352724 4.331604 4.682344 0.000000 3.676891 3.992120 5.170478 2.753249 3.101458 4.117889 1.017472 6.441112 2.699751 2.082370 2.765589 3.098770 4.272396 5.153302 2.865934 2.989232 3.466227 4.526452 1.649951 0.000000 2.411898 3.786800 7.194661 4.509159 2.134726 4.998170 4.825895 6.839206 4.802311 4.150519 2.627729 3.368533 1.105190 6.339542 5.891885 4.686586 5.366804 4.312635 5.803992 4.884504 0.000000 3.218577 3.126695 7.506604 4.262719 2.141844 5.573128 4.486942 7.643994 4.917393 4.302168 3.009069 2.992470 1.103629 6.888438 5.866370 5.132164 5.036091 5.135113 5.499272 4.209728 1.793043 0.000000 3.752129 2.453262 6.974800 3.977021 2.142018 5.063945 5.272880 6.746434 4.784813 4.642841 3.386419 2.604556 1.104461 6.230256 5.831898 5.445768 4.583235 4.439204 6.255349 5.016436 1.801660 1.789654 0.000000 5.743470 6.172316 3.186788 4.824972 5.522192 2.618555 6.333821 1.007417 4.092325 4.939857 5.281549 5.415887 6.520875 2.114682 4.495752 4.704264 4.997208 2.471148 6.554155 6.730353 6.504683 7.522288 6.582789 0.000000 7.005976 6.812483 2.519906 5.237476 6.547116 3.301605 6.911185 1.014632 4.545769 5.692191 6.360314 6.133058 7.697725 2.066102 4.558695 5.512016 5.119237 3.599656 6.947488 7.217337 7.853206 8.632042 7.720707 1.701192 0.000000 1.0098453 0.4573036 0.4165026 -14.03447 -14.02902 -13.99716 -10.04555 -10.04257 -10.02234 -9.99869 -9.96483 -9.93223 -1.01045 -0.99677 -0.99458 -0.89796 -0.86565 -0.84819 -0.83025 -0.81778 -0.69045 -0.66547 -0.60916 -0.59693 -0.56788 -0.53037 -0.51859 -0.50686 -0.49005 -0.46110 -0.45215 -0.43249 -0.43212 -0.41811 -0.40394 -0.39248 -0.37981 -0.37401 -0.37031 -0.36460 -0.35891 -0.35030 -0.34287 -0.26347 -0.25055 -0.24542 -0.24295 -0.23154 -0.22807 -0.22756 -0.20032 -0.06357 -0.00815 0.00173 0.03208 0.04331 0.06167 0.07190 0.08329 0.09312 0.09763 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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|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 -18.76210 -18.75322 -18.74519 -14.05913 -14.03809 -14.03447 -14.02902 -13.99716 -10.04555 -10.04257 -10.02234 -9.99869 -9.96483 -9.93223 -1.01045 -0.99677 -0.99458 -0.89796 -0.86565 -0.84819 -0.83025 -0.81778 -0.69045 -0.66547 -0.60916 -0.59693 -0.56788 -0.53037 -0.51859 -0.50686 -0.49005 -0.46110 -0.45215 -0.43249 -0.43212 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7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13244 0.85922 0.97468 0.82997 1.17314 1.16487 1.07425 0.37499 0.29853 0.29140 1.13243 0.85926 0.97079 0.83192 1.18764 1.09684 1.13329 0.35973 0.25671 0.39328 1.13242 0.85930 0.96837 0.83226 1.23026 1.09948 1.09254 0.40485 0.39333 0.25062 1.15917 0.83116 0.82048 0.72333 0.98161 0.99544 1.13241 0.13311 0.20153 0.37544 1.15927 0.83097 0.82829 0.70349 1.02103 0.97234 1.07671 0.22671 0.08041 0.31889 1.15921 0.83114 0.82522 0.71356 0.96129 1.18289 0.95435 0.12926 0.46887 0.14738 1.15935 0.83103 0.84032 0.77962 1.06776 1.08729 0.91688 0.33093 0.32286 0.18426 1.15914 0.83129 0.82674 0.73118 1.01214 1.16658 0.96232 0.28110 0.49166 0.16515 1.17445 0.81410 0.73267 0.62369 0.85172 0.82957 0.86390 0.07334 0.04799 0.19979 1.17435 0.81403 0.72769 0.63235 0.87743 0.89577 0.82370 0.14257 0.16281 0.02656 1.17451 0.81397 0.79286 0.24761 0.83888 0.82671 0.83209 0.09679 0.05922 0.10618 1.17443 0.81443 0.79257 0.12753 0.85354 0.86172 0.80583 0.09930 0.10475 0.16666 1.17424 0.81441 0.73377 0.70146 0.80152 0.98278 0.90317 0.10705 0.19462 0.18949 1.17449 0.81446 0.79705 0.12911 0.84973 0.78315 0.86732 0.12430 0.15626 0.04163 0.49481 0.21111 0.49900 0.22837 0.48608 0.17491 0.49712 0.19946 0.50735 0.21301 0.50521 0.21707 0.50422 0.23678 0.50964 0.24077 0.50497 0.23841 0.50048 0.19661 0.49139 0.17376 2.6434 -0.0184 -1.6192 3.1000 -81.5639 -98.3892 -71.8187 2.3166 -10.1431 7.5206 2.3601 -14.4653 12.1052 2.3166 -10.1431 7.5206 15.3345 18.1186 4.4776 38.9987 8.3745 -61.8330 12.9753 4.3969 12.2271 4.3670 -1963.2810 -959.1187 -490.4022 83.4071 -212.8875 157.2936 -16.1584 -72.4192 8.0946 -594.2563 -411.8016 -240.2369 55.1796 2.4874 62.7844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09589999999992 AuxInfo=1/0/N:13,10,9,11,14,12,7,8,6,4,5,1,3,2/CRV:4.3,5.3,6.3,12.1,13.1,14.1/rA:25O1O1O1NNNNNCCC3C3CC3HHHHHHHHHHH/rB:;;;;;;;s4s6;s7s9;s1s5s10;s2s4s5;s5;s3s6s8;s9;s10;s4;s6;s7;s7;s13;s13;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.691179 0.000000 6.159534 4.797448 0.000000 4.092267 2.332272 3.032986 0.000000 2.333060 2.358638 5.009015 2.389407 0.000000 3.994012 4.301735 2.328444 2.460922 3.427418 0.000000 3.274280 4.585446 5.053271 2.979739 3.247942 3.741380 0.000000 6.050676 5.808393 2.336528 4.351927 5.443195 2.364098 6.060066 0.000000 3.664487 3.681207 2.751605 1.476758 2.844347 1.470535 2.458954 3.707893 0.000000 2.467259 4.164204 4.256012 2.441578 2.509203 2.479014 1.471643 4.830120 1.537483 0.000000 1.265719 3.655184 5.077979 2.830168 1.407087 3.095995 2.503849 5.307543 2.533627 1.548259 0.000000 3.668198 1.261177 4.162370 1.386219 1.442822 3.253655 3.480188 5.083680 2.526897 2.913642 2.519583 0.000000 2.772628 2.801481 6.295221 3.740873 1.481791 4.716385 4.506824 6.503225 4.310358 3.871418 2.475226 2.504624 0.000000 5.369003 4.818039 1.271515 3.084088 4.533478 1.399726 4.867536 1.388731 2.457011 3.771507 4.434800 4.015370 5.764413 0.000000 4.560113 4.411021 2.569022 2.080295 3.846497 2.094516 2.584024 3.960430 1.100977 2.168044 3.478208 3.365183 5.326299 2.644764 0.000000 2.594264 5.180026 4.577967 3.393141 3.367150 2.616565 2.100350 4.774180 2.170328 1.102588 2.144858 3.919420 4.607934 3.913760 2.597727 0.000000 5.109015 2.533496 2.616194 1.023670 3.303405 2.901520 3.765475 4.341330 2.138592 3.361705 3.849920 2.049220 4.538991 3.058400 2.360270 4.244636 0.000000 3.480470 4.598492 3.244945 3.098535 3.328758 1.021606 4.054379 2.581843 2.166521 2.620439 2.845807 3.537581 4.434726 2.123165 2.953847 2.545206 3.697356 0.000000 3.197445 5.309900 6.020486 3.930372 3.725653 4.536249 1.023800 6.859723 3.381876 2.106986 2.804777 4.234522 4.779651 5.743940 3.537867 2.409465 4.758806 4.688497 0.000000 3.758960 4.010228 5.109114 2.675936 3.132866 4.110025 1.025444 6.392940 2.685290 2.110806 2.835504 3.079685 4.337733 5.111910 2.796502 2.990290 3.356113 4.535584 1.711507 0.000000 2.793420 3.546840 6.523516 4.341253 2.131156 4.785267 5.157445 6.333279 4.703515 4.278942 2.802417 3.211539 1.102781 5.814662 5.783419 4.817760 5.136497 4.294124 5.398107 5.155577 0.000000 2.715348 3.575060 7.129719 4.409855 2.125736 5.457414 4.514510 7.403973 4.886258 4.142776 2.731470 3.254482 1.102237 6.611478 5.835041 4.832594 5.263085 5.161363 4.563964 4.350061 1.786035 0.000000 3.843945 2.263888 6.438344 3.877272 2.095605 5.198361 5.134510 6.820903 4.764294 4.595810 3.370160 2.500168 1.099215 6.061738 5.730382 5.444822 4.483853 5.048639 5.511979 4.774534 1.808442 1.809107 0.000000 5.796319 6.215681 3.261877 4.841834 5.523506 2.602790 6.261076 1.017512 4.063876 4.920685 5.248195 5.421785 6.477093 2.129557 4.452268 4.701499 5.010851 2.418741 6.955370 6.706875 6.157013 7.343326 6.906900 0.000000 7.045720 6.385912 2.542937 5.018542 6.298694 3.278108 6.900570 1.017014 4.510098 5.743265 6.260538 5.790751 7.337760 2.059098 4.628219 5.722989 4.823984 3.588622 7.742076 7.170920 7.180856 8.277948 7.558398 1.754358 0.000000 0.9742245 0.4844605 0.4351934 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= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5292 LenP2D= 18182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.46D-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= 159 159 159 159 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -733.420908736781 -733.084812748934 0.336095987848 -733.683044885918 -0.598232136985 -733.809955924291 -0.126911038373 -733.818162620037 -0.008206695746 -733.820925155263 -0.002762535226 -733.821464612919 -0.000539457656 -733.821488726800 -0.000024113881 -733.821492632284 -0.000003905484 -733.821549835884 -0.000057203600 -733.821549406857 0.000000429027 -733.821550110165 -0.000000703307 -733.821550154054 -0.000000043889 -733.821550175167 -0.000000021113 -733.821550176642 -0.000000001475 -733.821550176728 -0.000000000086 -733.821550176738 -0.000000000010 -733.821550176718 0.000000000020 -733.821550177 18 7.309639793683e+02 -3.624730996144e+03 1.206256091320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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. 1.04000151e+00 -7.25289020e-03 -6.37052224e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.022055737 0.057995121 -0.043309106 -0.037051324 -0.056234761 -0.001259038 0.024471022 -0.011540393 0.059061529 -0.002563813 0.011217625 -0.005048519 -0.002266065 -0.001641898 0.001844040 0.010828911 -0.008786214 0.007262532 0.003360791 -0.000929737 -0.002019780 -0.002675663 0.006342991 0.004864541 0.007654278 0.003605909 -0.000275810 0.004599300 0.006433247 0.002429864 0.024854778 -0.053064714 0.031039528 0.040859219 0.043925086 0.010531297 -0.000358976 -0.000940464 -0.004113725 -0.023707676 0.010777578 -0.054399484 -0.008537003 -0.000355042 -0.017881854 -0.010174544 -0.012951544 0.005393664 -0.005216880 0.001972014 -0.001164583 -0.000475036 0.001027474 -0.003536861 0.006144060 0.009538701 0.005542066 -0.008794149 -0.007258516 0.002584379 0.002708058 -0.000068375 0.004152328 0.000023157 0.000172259 0.000601057 0.002684827 0.001857188 0.003435200 -0.007068218 0.003642591 -0.010548815 0.002756683 -0.004736123 0.004815549 0.059061529 0.019390487 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -733.842500097355 -733.843252485593 -0.000752388238 -733.843251716115 0.000000769478 -733.843252857025 -0.000001140910 -733.843208777279 0.000044079746 -733.843209096154 -0.000000318874 -733.843208972694 0.000000123460 -733.843209283529 -0.000000310836 -733.843209299763 -0.000000016234 -733.843209300058 -0.000000000295 -733.843209300243 -0.000000000185 -733.843209300258 -0.000000000015 -733.843209300 12 7.306136324818e+02 -3.633440860806e+03 1.210864127279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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. (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 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 -18.761046 -18.750321 -18.740024 -14.063123 -14.040402 -14.037439 -14.033311 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04:47:11 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 O O O N N N N N C C C C C C H H H H H H H H H H H -0.173499 -0.221900 -0.263436 -0.353691 -0.218103 -0.373170 -0.520302 -0.627287 -0.211225 -0.277274 0.211172 0.199238 -0.602513 0.262514 0.294077 0.272634 0.339014 0.303419 0.279645 0.277712 0.259009 0.249594 0.256619 0.302910 0.334844 0.00000 -14.03744 -14.03331 -14.00373 -10.04489 -10.04334 -10.02002 -10.00067 -9.97030 -9.92982 -0.98814 -0.97079 -0.96513 -0.89631 -0.86526 -0.84959 -0.82963 -0.82238 -0.69854 -0.66954 -0.60853 -0.60300 -0.57628 -0.53149 -0.51709 -0.51197 -0.49911 -0.47389 -0.45631 -0.43909 -0.42770 -0.41555 -0.40180 -0.38756 -0.37838 -0.37178 -0.36707 -0.36515 -0.35678 -0.34232 -0.33728 -0.25909 -0.24402 -0.24149 -0.23911 -0.23171 -0.22727 -0.22415 -0.19935 -0.07421 -0.00924 -0.00381 0.02651 0.05182 0.06548 0.07070 0.08377 0.09166 0.10194 0.10522 0.11343 0.13339 0.14053 0.14342 0.15116 0.16301 0.17013 0.17458 0.18073 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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|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 -18.76105 -18.75032 -18.74002 -14.06312 -14.04040 -14.03744 -14.03331 -14.00373 -10.04489 -10.04334 -10.02002 -10.00067 -9.97030 -9.92982 -0.98814 -0.97079 -0.96513 -0.89631 -0.86526 -0.84959 -0.82963 -0.82238 -0.69854 -0.66954 -0.60853 -0.60300 -0.57628 -0.53149 -0.51709 -0.51197 -0.49911 -0.47389 -0.45631 -0.43909 -0.42770 -0.41555 -0.40180 -0.38756 -0.37838 -0.37178 -0.36707 -0.36515 -0.35678 -0.34232 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13254 0.85916 0.97560 0.85877 1.16814 1.13824 1.06425 0.38844 0.31672 0.33269 1.13252 0.85919 0.97393 0.85393 1.17964 1.06695 1.13400 0.38132 0.27009 0.40881 1.13250 0.85924 0.96979 0.85640 1.22139 1.09267 1.07271 0.44122 0.35841 0.30151 1.15914 0.83115 0.82256 0.71474 0.98706 1.00540 1.12900 0.11377 0.19802 0.36171 1.15925 0.83097 0.82848 0.69756 1.02740 0.97199 1.07377 0.22562 0.06760 0.30550 1.15912 0.83121 0.82081 0.69510 1.04007 1.10700 0.97854 0.25371 0.33414 0.17683 1.15929 0.83115 0.83277 0.77641 1.13990 0.96712 0.97388 0.44081 0.14628 0.28335 1.15907 0.83138 0.82016 0.72095 1.07002 1.08174 1.00287 0.36267 0.35496 0.23821 1.17438 0.81411 0.73732 0.59645 0.86250 0.82863 0.87906 0.08031 0.03966 0.15938 1.17431 0.81402 0.72754 0.63144 0.87556 0.92143 0.81707 0.10013 0.18691 0.01899 1.17457 0.81404 0.78894 0.28350 0.84400 0.82261 0.80652 0.11038 0.06480 0.12546 1.17448 0.81444 0.79334 0.13578 0.84936 0.85034 0.79782 0.12041 0.09771 0.16813 1.17424 0.81439 0.73562 0.69969 0.81002 0.99005 0.89248 0.12013 0.20478 0.16117 1.17451 0.81448 0.79492 0.11943 0.82145 0.81784 0.84705 0.13086 0.13501 0.05004 0.50875 0.15971 0.51171 0.21677 0.48209 0.15418 0.49374 0.19579 0.49812 0.20945 0.49644 0.21085 0.50926 0.24665 0.50904 0.24306 0.50340 0.22412 0.49269 0.19667 0.48645 0.16613 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 O O O N N N N N C C C C C C H H H H H H H H H H H -0.234547 -0.260389 -0.305841 -0.322558 -0.188156 -0.396513 -0.550940 -0.642032 -0.171805 -0.267399 0.165172 0.198204 -0.602563 0.294421 0.331539 0.271525 0.363729 0.310468 0.292428 0.292705 0.244092 0.247904 0.272481 0.310647 0.347429 0.00000 7.26392722e-01 8.75472381e-01 -9.48592307e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8463 2.2252 -2.4111 3.7648 -77.2667 -96.8135 -75.6077 -0.6342 -15.4569 7.7739 5.9626 -13.5842 7.6216 -0.6342 -15.4569 7.7739 17.4158 53.0939 -15.4632 21.2773 16.4748 -49.5305 10.2682 2.4148 8.1607 -5.6167 -1808.9620 -1013.0332 -555.9722 114.1186 -157.8483 148.1514 24.9040 -61.2265 -39.2969 -543.5553 -346.5166 -263.3021 86.0114 -52.6649 46.4073 0 -733.8432093 9.906E-9 5.627E-5 4.4330356,-10.0995229,5.6664874,-0.4715288,-11.4918194,5.7796901 C01 [X(C6H11N5O3)] 0.7263927 0.8754724 -0.9485923 @ -0.000005464 0.000038587 0.000057007 -0.000108732 -0.000144627 0.000011612 -0.000018021 -0.000011782 -0.000001689 0.000056742 0.000018581 -0.000002700 0.000000658 -0.000093979 0.000053150 -0.000039155 0.000070889 0.000027769 0.000041392 0.000051112 0.000050093 -0.000013552 0.000000055 0.000020649 -0.000014910 -0.000086939 -0.000045461 0.000039186 -0.000026269 -0.000032615 0.000116492 0.000095149 -0.000135764 0.000066637 0.000265901 -0.000074082 -0.000030527 -0.000094349 0.000028870 0.000013980 -0.000038762 0.000009096 0.000009797 -0.000011802 0.000006350 -0.000014926 -0.000023876 0.000016078 -0.000031287 -0.000006243 0.000005501 0.000004743 0.000002600 -0.000021360 -0.000026828 0.000054261 0.000006548 -0.000018635 -0.000075297 0.000030678 0.000018331 -0.000021521 0.000028816 0.000006048 0.000004634 0.000033114 -0.000030672 0.000034051 -0.000045990 -0.000027176 0.000004276 -0.000027046 0.000005877 -0.000004652 0.000001377 190.09589999999992 AuxInfo=1/0/N:13,10,9,11,14,12,7,8,6,4,5,1,3,2/CRV:4.3,5.3,6.3,12.1,13.1,14.1/rA:25O1O1O1NNNNNCCC3C3CC3HHHHHHHHHHH/rB:;;;;;;;s4s6;s7s9;s1s5s10;s2s4s5;s5;s3s6s8;s9;s10;s4;s6;s7;s7;s13;s13;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000222081 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H11N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.09589999999992 0 1 AuxInfo=1/0/N:13,10,9,11,14,12,7,8,6,4,5,1,3,2/CRV:4.3,5.3,6.3,12.1,13.1,14.1/rA:25O1O1O1NNNNNCCC3C3CC3HHHHHHHHHHH/rB:;;;;;;;s4s6;s7s9;s1s5s10;s2s4s5;s5;s3s6s8;s9;s10;s4;s6;s7;s7;s13;s13;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23075.inp" -scrdir="/scratch/" chk=000222081-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222081 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 0 0 0 0 0 0 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 (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| 0.000341 0.000081 0.033986 0.011942 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.585050e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 958.1198805516 162 380 162 53 53 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 25 25 25 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 0 190.09589999999992 AuxInfo=1/0/N:13,10,9,11,14,12,7,8,6,4,5,1,3,2/CRV:4.3,5.3,6.3,12.1,13.1,14.1/rA:25O1O1O1NNNNNCCC3C3CC3HHHHHHHHHHH/rB:;;;;;;;s4s6;s7s9;s1s5s10;s2s4s5;s5;s3s6s8;s9;s10;s4;s6;s7;s7;s13;s13;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.691179 0.000000 6.159534 4.797448 0.000000 4.092267 2.332273 3.032985 0.000000 2.333060 2.358638 5.009016 2.389408 0.000000 3.994012 4.301735 2.328443 2.460921 3.427418 0.000000 3.274281 4.585447 5.053271 2.979740 3.247943 3.741380 0.000000 6.050676 5.808393 2.336528 4.351927 5.443195 2.364098 6.060066 0.000000 3.664487 3.681207 2.751605 1.476757 2.844347 1.470535 2.458955 3.707893 0.000000 2.467259 4.164205 4.256011 2.441577 2.509203 2.479013 1.471643 4.830120 1.537482 0.000000 1.265719 3.655185 5.077978 2.830168 1.407087 3.095995 2.503849 5.307543 2.533627 1.548259 0.000000 3.668198 1.261177 4.162370 1.386220 1.442823 3.253655 3.480188 5.083681 2.526897 2.913642 2.519583 0.000000 2.772628 2.801481 6.295221 3.740874 1.481790 4.716385 4.506825 6.503225 4.310358 3.871418 2.475226 2.504623 0.000000 5.369003 4.818038 1.271515 3.084087 4.533478 1.399726 4.867537 1.388732 2.457011 3.771506 4.434799 4.015369 5.764412 0.000000 4.560113 4.411021 2.569023 2.080294 3.846497 2.094516 2.584024 3.960431 1.100977 2.168044 3.478208 3.365183 5.326298 2.644764 0.000000 2.594264 5.180026 4.577966 3.393141 3.367150 2.616565 2.100350 4.774180 2.170328 1.102589 2.144857 3.919420 4.607934 3.913759 2.597727 0.000000 5.109014 2.533496 2.616194 1.023670 3.303405 2.901519 3.765475 4.341330 2.138592 3.361705 3.849920 2.049220 4.538991 3.058399 2.360269 4.244635 0.000000 3.480470 4.598493 3.244945 3.098535 3.328759 1.021606 4.054379 2.581842 2.166522 2.620439 2.845808 3.537581 4.434726 2.123165 2.953847 2.545206 3.697356 0.000000 3.197445 5.309900 6.020486 3.930372 3.725654 4.536248 1.023799 6.859722 3.381875 2.106986 2.804777 4.234521 4.779651 5.743939 3.537867 2.409465 4.758806 4.688497 0.000000 3.758960 4.010228 5.109114 2.675936 3.132866 4.110025 1.025444 6.392940 2.685290 2.110805 2.835504 3.079685 4.337733 5.111910 2.796502 2.990290 3.356113 4.535585 1.711507 0.000000 2.793420 3.546840 6.523515 4.341253 2.131155 4.785268 5.157446 6.333279 4.703515 4.278943 2.802417 3.211539 1.102781 5.814661 5.783419 4.817761 5.136497 4.294124 5.398107 5.155577 0.000000 2.715348 3.575060 7.129719 4.409855 2.125735 5.457414 4.514511 7.403973 4.886258 4.142776 2.731471 3.254482 1.102237 6.611477 5.835041 4.832595 5.263085 5.161363 4.563964 4.350060 1.786035 0.000000 3.843945 2.263888 6.438344 3.877273 2.095605 5.198361 5.134511 6.820903 4.764295 4.595811 3.370160 2.500168 1.099216 6.061738 5.730382 5.444823 4.483853 5.048640 5.511980 4.774535 1.808442 1.809108 0.000000 5.796319 6.215682 3.261877 4.841834 5.523506 2.602790 6.261076 1.017512 4.063877 4.920685 5.248194 5.421785 6.477093 2.129557 4.452268 4.701499 5.010850 2.418741 6.955370 6.706875 6.157013 7.343327 6.906901 0.000000 7.045720 6.385913 2.542936 5.018542 6.298693 3.278108 6.900570 1.017014 4.510098 5.743264 6.260537 5.790751 7.337759 2.059098 4.628219 5.722988 4.823984 3.588621 7.742075 7.170920 7.180856 8.277948 7.558399 1.754358 0.000000 C6H11N5O3 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 0 190.09589999999992 AuxInfo=1/0/N:13,10,9,11,14,12,7,8,6,4,5,1,3,2/CRV:4.3,5.3,6.3,12.1,13.1,14.1/rA:25O1O1O1NNNNNCCC3C3CC3HHHHHHHHHHH/rB:;;;;;;;s4s6;s7s9;s1s5s10;s2s4s5;s5;s3s6s8;s9;s10;s4;s6;s7;s7;s13;s13;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9742244 0.4844606 0.4351934 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= 5671 NPrTT= 29247 LenC2= 5292 LenP2D= 18182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.46D-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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -733.431574932712 -732.958209280253 0.473365652458 -733.532980869319 -0.574771589066 -733.832113642129 -0.299132772810 -733.833761668047 -0.001648025918 -733.842116983090 -0.008355315043 -733.843165899904 -0.001048916814 -733.843267940468 -0.000102040563 -733.843285768200 -0.000017827733 -733.843287111259 -0.000001343059 -733.843208620010 0.000078491248 -733.843208637625 -0.000000017614 -733.843208845566 -0.000000207942 -733.843208906700 -0.000000061134 -733.843208941090 -0.000000034391 -733.843208941852 -0.000000000761 -733.843208941918 -0.000000000066 -733.843208941921 -0.000000000003 -733.843208941926 -0.000000000005 -733.843208942 19 7.306136332130e+02 -3.633441101816e+03 1.210864379110e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339001. 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.41D-15 1.28D-09 XBig12= 1.85D+02 8.56D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.41D-15 1.28D-09 XBig12= 9.98D+01 1.55D+00. 75 vectors produced by pass 2 Test12= 7.41D-15 1.28D-09 XBig12= 3.12D-01 4.97D-02. 75 vectors produced by pass 3 Test12= 7.41D-15 1.28D-09 XBig12= 3.87D-04 2.01D-03. 57 vectors produced by pass 4 Test12= 7.41D-15 1.28D-09 XBig12= 6.68D-08 1.82D-05. 6 vectors produced by pass 5 Test12= 7.41D-15 1.28D-09 XBig12= 4.26D-12 1.85D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.28D-09 XBig12= 8.12D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 365 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.217 3.086 106.401 -5.364 -6.020 100.045 170.202 11.190 211.090 -26.107 -36.840 195.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1138.100S Fri Dec 1 04:52:07 2017 -18.76104 -18.75031 -18.74002 -14.06312 -14.04040 -14.03743 -14.03331 -14.00373 -10.04488 -10.04333 -10.02003 -10.00067 -9.97030 -9.92982 -0.98814 -0.97079 -0.96512 -0.89631 -0.86526 -0.84959 -0.82963 -0.82238 -0.69855 -0.66953 -0.60853 -0.60300 -0.57628 -0.53149 -0.51709 -0.51197 -0.49911 -0.47389 -0.45631 -0.43909 -0.42770 -0.41554 -0.40179 -0.38756 -0.37838 -0.37177 -0.36707 -0.36515 -0.35678 -0.34231 -0.33727 -0.25909 -0.24401 -0.24149 -0.23911 -0.23171 -0.22726 -0.22415 -0.19935 -0.07421 -0.00924 -0.00380 0.02650 0.05182 0.06548 0.07070 0.08378 0.09167 0.10194 0.10523 0.11343 0.13339 0.14054 0.14342 0.15117 0.16301 0.17015 0.17458 0.18073 0.19190 0.20496 0.22308 0.22645 0.23818 0.25723 0.26692 0.27605 0.28865 0.30153 0.31972 0.33228 0.33816 0.34235 0.35456 0.35870 0.37007 0.38723 0.39389 0.39639 0.42543 0.43954 0.44556 0.45056 0.47197 0.47605 0.48168 0.49314 0.51032 0.53892 0.56980 0.57477 0.58879 0.59312 0.59921 0.62896 0.68164 0.69341 0.70463 0.74881 0.75349 0.76375 0.78022 0.79701 0.80663 0.82601 0.84067 0.84604 0.87010 0.89957 0.90667 0.91919 0.92441 0.94449 0.95199 0.97048 0.98880 1.00779 1.03574 1.05611 1.07223 1.08126 1.08848 1.13634 1.16963 1.18215 1.33198 1.34065 1.36847 1.44985 1.47655 1.53612 1.65477 1.68000 1.69689 22.34013 22.36599 22.43396 22.53298 22.55189 22.62795 31.42888 31.45127 31.47494 31.47963 31.50411 41.53542 41.53888 41.54373 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 O O O N N N N N C C C C C C H H H H H H H H H H H -0.234561 -0.260452 -0.305865 -0.322646 -0.188203 -0.396557 -0.550964 -0.642018 -0.172056 -0.267128 0.165081 0.198497 -0.602542 0.294497 0.331575 0.271496 0.363718 0.310489 0.292426 0.292700 0.244087 0.247883 0.272463 0.310648 0.347431 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N N N N N C C C C C C -0.234561 -0.260452 -0.305865 0.041072 -0.188203 -0.086068 0.034162 0.016061 0.159518 0.004368 0.165081 0.198497 0.161891 0.294497 0.00000 4.65546173e-01 -8.70234034e-01 1.10437739e+00 1.16216783e+02 3.08613993e+00 1.06401027e+02 -5.36441475e+00 -6.02005549e+00 1.00045020e+02 -16.7868 -12.0012 -0.0004 0.0004 0.0005 8.3522 45.1263 58.2415 64.5985 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.0696 58.1765 64.5661 99.6633 120.4830 126.7511 166.3538 190.4272 239.1265 254.6199 273.0336 301.6354 328.9690 364.0461 375.5887 397.2999 468.6125 490.3860 505.9638 515.0890 544.5447 562.1764 607.7953 636.0049 670.7436 683.2820 717.2609 739.7816 749.8689 822.0173 912.6111 927.2214 948.5859 1041.3135 1066.8146 1077.3108 1103.5310 1123.8522 1129.8347 1171.2103 1208.8517 1233.8572 1278.0376 1295.3776 1328.5658 1354.5536 1370.9926 1398.3733 1415.7016 1431.9441 1476.9999 1480.2464 1482.2315 1591.2451 1598.5345 1626.7744 1644.2436 1655.8300 3011.5420 3068.4504 3086.7290 3100.7471 3143.0036 3462.1731 3538.1130 3538.7793 3546.5680 3596.7187 3697.9628 5.9636 5.8943 5.2339 4.2708 1.0673 5.1796 4.9681 4.0772 4.8281 1.1356 1.8966 1.8695 3.4531 4.4333 5.0658 4.5687 1.3405 5.4320 4.5894 1.1433 3.7010 4.4118 1.4648 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