Gaussian 09 GINC-KIMIK2031 CBGUSER 000244478 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:15,14,12,13,4,10,11,6,5,7,8,9,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,12.3,13.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;;s7;s1s3s7;s8;s8;s10;s11;s12s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31868.inp" -scrdir="/scratch/" chk=000244478.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 000244478 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 15 5 9 6 15 9 5 6 16 17 18 19 20 21 8 9 22 23 10 11 12 24 13 25 14 26 14 27 28 29 30 31 1.4594 1.3776 1.4497 1.4378 1.2072 1.5231 1.5277 1.1111 1.1117 1.1048 1.1051 1.1033 1.1037 1.5048 1.5056 1.1158 1.115 1.4035 1.402 1.3961 1.093 1.3983 1.0881 1.3994 1.0892 1.3979 1.0889 1.0881 1.0976 1.0939 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 6 5 5 5 6 6 16 1 1 1 4 4 18 2 2 2 4 4 20 8 8 8 9 9 22 7 7 10 1 1 3 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 2 2 2 29 29 30 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 15 6 16 17 16 17 17 4 18 19 18 19 19 4 20 21 20 21 21 9 22 23 22 23 23 10 11 11 3 7 7 12 24 24 13 25 25 14 26 26 14 27 27 13 28 28 29 30 31 30 31 31 118.1224 113.4582 111.4412 110.3989 110.5992 109.9342 109.4483 104.8132 108.7666 109.0761 101.3007 112.755 113.3598 110.8838 103.0458 109.6151 108.6937 112.4496 112.7815 109.9657 112.0231 109.5113 111.2449 108.5091 109.9053 105.398 120.2373 119.8238 119.9267 122.1886 108.1634 129.641 119.9114 119.8111 120.2711 119.8286 120.4179 119.7534 120.2155 119.7789 120.0056 120.2653 119.7442 119.9905 119.8517 120.048 120.1002 102.4981 110.7489 110.774 110.5597 110.6213 111.3218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 15 15 15 6 6 6 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 9 9 22 22 23 23 8 8 22 22 23 23 7 7 11 11 7 7 10 10 8 8 24 24 8 8 25 25 10 10 26 26 11 11 27 27 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 9 9 6 6 6 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 18 19 3 7 4 20 21 29 30 31 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 10 11 10 11 10 11 1 3 1 3 1 3 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 83.6737 -39.6758 -156.6602 0.5931 -178.5302 -174.8203 -54.9054 65.3109 -179.9061 62.1484 -61.8779 173.7413 -65.1394 61.8905 -63.7899 57.3295 -175.6407 51.7524 172.8718 -60.0983 -167.3172 74.7401 -50.3069 69.9471 -47.9956 -173.0426 -44.6654 -162.6081 72.3449 -51.8998 129.3684 68.54 -110.1917 -175.3563 5.912 -119.8125 61.151 119.1668 -59.8697 4.3942 -174.6423 -178.5435 2.3696 0.1869 -178.9 178.4429 -1.6742 -0.2929 179.5901 0.0765 -179.8619 179.1592 -0.7793 0.1363 -179.9486 -179.7474 0.1677 -0.2333 179.893 179.705 -0.1687 0.1265 -179.9999 -179.7884 0.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6382 LenP2D= 20812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.80D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00153 0.00234 0.00602 0.00772 0.00976 0.01191 0.01528 0.02049 0.02072 0.02088 0.02104 0.02107 0.02110 0.02115 0.02126 0.02145 0.03682 0.04169 0.04754 0.05144 0.05296 0.05357 0.05564 0.05861 0.06450 0.08110 0.09813 0.10000 0.10503 0.11087 0.11647 0.11960 0.13162 0.13481 0.13757 0.15971 0.15986 0.15998 0.16000 0.16001 0.16011 0.16099 0.16329 0.20805 0.21557 0.21944 0.22002 0.22059 0.22849 0.23619 0.24369 0.24909 0.25244 0.25554 0.28011 0.29780 0.30519 0.31803 0.31950 0.32112 0.32346 0.32457 0.32743 0.33117 0.33176 0.33277 0.33296 0.33977 0.34383 0.34423 0.34498 0.34908 0.34961 0.35035 0.35096 0.37221 0.39092 0.41351 0.41685 0.42301 0.45301 0.45890 0.45935 0.46871 0.49352 0.89777 RFO step: Lambda=-8.80192617D-09. 1 2 3 0.00145594 0.00000108 0.00000000 0.00000065 0.00000003 0.00000003 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 A53 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 2.82339 2.64086 2.76807 2.76123 2.36664 2.90071 2.89860 2.08657 2.08802 2.08879 2.08396 2.10605 2.10742 2.89238 2.88163 2.08844 2.08095 2.68099 2.67680 2.66880 2.07140 2.67253 2.07233 2.67391 2.07093 2.67099 2.07094 2.07078 2.08104 2.10012 2.10054 2.03217 1.95905 1.94484 1.91654 1.91781 1.90019 1.90029 1.88299 1.92671 1.89555 1.81077 1.94469 1.95526 1.92565 1.86666 1.92286 1.92014 1.93400 1.93662 1.88399 1.94542 1.91714 1.92939 1.86752 1.90419 1.89863 2.10247 2.10234 2.07838 2.15636 1.93191 2.19465 2.10139 2.08394 2.09779 2.10386 2.08701 2.09231 2.09886 2.08998 2.09435 2.09632 2.09100 2.09587 2.08754 2.09795 2.09769 1.85523 1.94661 1.94776 1.90835 1.90820 1.89695 1.54891 -0.58795 -2.63653 -0.00147 3.11684 -3.11117 -1.00791 1.06715 -3.14136 1.06320 -1.06227 3.09183 -1.08360 1.08324 -1.08451 1.02324 -3.09310 0.98402 3.09177 -1.02457 -3.11025 1.07680 -1.01592 1.05654 -1.03960 -3.13232 -0.99220 -3.08834 1.10213 -1.15899 1.98172 0.90780 -2.23467 3.00316 -0.13931 -1.79818 1.31951 2.38871 -0.77678 0.33743 -2.82807 -3.13628 0.01730 0.00618 -3.12342 3.13507 -0.00697 -0.00739 3.13375 -0.00064 3.13998 3.12887 -0.01369 0.00304 -3.13812 -3.13810 0.00393 -0.00378 3.13875 3.13879 -0.00187 0.00258 -3.13994 -3.13945 0.00121 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00003 0.00004 0.00001 0.00005 -0.00008 0.00003 -0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00015 0.00003 0.00003 0.00002 0.00003 0.00004 -0.00008 0.00007 0.00001 0.00007 -0.00001 -0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00026 0.00026 0.00027 -0.00008 -0.00020 -0.00040 -0.00045 -0.00044 0.00007 0.00007 0.00006 0.00040 0.00040 0.00042 0.00032 0.00032 0.00034 0.00030 0.00030 0.00032 -0.00027 -0.00025 -0.00025 -0.00025 -0.00023 -0.00023 -0.00016 -0.00014 -0.00014 -0.00122 -0.00137 -0.00127 -0.00143 -0.00118 -0.00133 0.00065 0.00054 0.00069 0.00058 0.00061 0.00050 -0.00008 -0.00012 0.00008 0.00003 0.00010 0.00013 -0.00006 -0.00003 -0.00005 -0.00005 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00005 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00005 0.00001 -0.00002 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 -0.00005 0.00002 -0.00005 -0.00001 0.00006 -0.00002 0.00000 -0.00005 0.00001 0.00010 -0.00003 0.00002 -0.00004 -0.00003 -0.00003 0.00000 0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00005 0.00001 0.00002 0.00001 -0.00003 -0.00006 0.00001 0.00005 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00009 0.00007 -0.00008 -0.00006 -0.00031 -0.00028 -0.00028 0.00012 0.00013 0.00012 -0.00018 -0.00022 -0.00028 -0.00012 -0.00016 -0.00022 -0.00016 -0.00020 -0.00026 0.00006 0.00008 0.00003 0.00007 0.00009 0.00004 0.00005 0.00007 0.00002 -0.00082 -0.00081 -0.00080 -0.00078 -0.00077 -0.00075 -0.00074 -0.00072 -0.00075 -0.00073 -0.00074 -0.00073 -0.00013 -0.00006 -0.00015 -0.00008 0.00013 0.00008 0.00014 0.00009 0.00006 0.00012 -0.00001 0.00005 -0.00005 -0.00004 0.00000 0.00001 0.00003 0.00001 -0.00003 -0.00005 -0.00004 -0.00002 -0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00005 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00008 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 0.00006 -0.00004 0.00004 -0.00003 0.00001 -0.00005 -0.00007 0.00002 0.00008 -0.00003 0.00005 -0.00004 -0.00004 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00016 0.00003 0.00006 0.00004 -0.00002 0.00005 -0.00006 0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00028 0.00035 0.00035 -0.00016 -0.00026 -0.00071 -0.00073 -0.00072 0.00019 0.00020 0.00018 0.00022 0.00018 0.00014 0.00020 0.00016 0.00012 0.00014 0.00010 0.00006 -0.00021 -0.00017 -0.00022 -0.00018 -0.00014 -0.00019 -0.00011 -0.00007 -0.00012 -0.00204 -0.00218 -0.00207 -0.00221 -0.00195 -0.00209 -0.00008 -0.00018 -0.00006 -0.00015 -0.00013 -0.00023 -0.00021 -0.00018 -0.00007 -0.00004 0.00022 0.00020 0.00008 0.00006 0.00001 0.00007 -0.00001 0.00004 -0.00004 -0.00001 -0.00002 0.00001 0.00004 0.00002 -0.00002 -0.00004 -0.00002 0.00000 -0.00005 -0.00003 2.82339 2.64086 2.76807 2.76122 2.36660 2.90066 2.89861 2.08659 2.08802 2.08880 2.08396 2.10605 2.10742 2.89234 2.88171 2.08843 2.08093 2.68100 2.67680 2.66879 2.07140 2.67254 2.07233 2.67392 2.07093 2.67099 2.07094 2.07078 2.08104 2.10012 2.10055 2.03222 1.95904 1.94490 1.91650 1.91785 1.90016 1.90029 1.88295 1.92663 1.89557 1.81085 1.94466 1.95531 1.92561 1.86662 1.92284 1.92014 1.93402 1.93664 1.88401 1.94526 1.91717 1.92944 1.86756 1.90417 1.89868 2.10241 2.10241 2.07837 2.15637 1.93191 2.19464 2.10141 2.08396 2.09776 2.10386 2.08700 2.09232 2.09885 2.09000 2.09434 2.09633 2.09101 2.09585 2.08754 2.09796 2.09769 1.85522 1.94664 1.94775 1.90833 1.90821 1.89695 1.54919 -0.58760 -2.63618 -0.00164 3.11659 -3.11188 -1.00864 1.06643 -3.14117 1.06340 -1.06209 3.09206 -1.08342 1.08338 -1.08431 1.02340 -3.09298 0.98416 3.09187 -1.02451 -3.11046 1.07663 -1.01614 1.05636 -1.03974 -3.13250 -0.99231 -3.08841 1.10201 -1.16103 1.97954 0.90573 -2.23688 3.00121 -0.14140 -1.79826 1.31933 2.38865 -0.77693 0.33729 -2.82830 -3.13649 0.01712 0.00611 -3.12347 3.13530 -0.00677 -0.00730 3.13382 -0.00063 3.14005 3.12886 -0.01365 0.00300 -3.13813 -3.13811 0.00394 -0.00374 3.13876 3.13877 -0.00191 0.00256 -3.13994 -3.13949 0.00119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.005631 0.001456 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.165349e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 15 5 9 6 15 9 5 6 16 17 18 19 20 21 8 9 22 23 10 11 12 24 13 25 14 26 14 27 28 29 30 31 1.4941 1.3975 1.4648 1.4612 1.2524 1.535 1.5339 1.1042 1.1049 1.1053 1.1028 1.1145 1.1152 1.5306 1.5249 1.1052 1.1012 1.4187 1.4165 1.4123 1.0961 1.4142 1.0966 1.415 1.0959 1.4134 1.0959 1.0958 1.1012 1.1113 1.1116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 6 5 5 5 6 6 16 1 1 1 4 4 18 2 2 2 4 4 20 8 8 8 9 9 22 7 7 10 1 1 3 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 2 2 2 29 29 30 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 15 6 16 17 16 17 17 4 18 19 18 19 19 4 20 21 20 21 21 9 22 23 22 23 23 10 11 11 3 7 7 12 24 24 13 25 25 14 26 26 14 27 27 13 28 28 29 30 31 30 31 31 116.4346 112.2455 111.4308 109.8097 109.8822 108.8728 108.8784 107.8876 110.3921 108.6068 103.7496 111.4226 112.0279 110.3317 106.9517 110.1718 110.0159 110.8102 110.9602 107.9445 111.4643 109.8441 110.5456 107.0008 109.1022 108.7835 120.4625 120.455 119.0825 123.5504 110.6903 125.7444 120.4005 119.4012 120.1947 120.5424 119.5769 119.8806 120.2557 119.7469 119.9973 120.1102 119.8054 120.0843 119.6071 120.2039 120.1889 106.2968 111.5326 111.5984 109.3402 109.332 108.6874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 15 15 15 6 6 6 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 9 9 22 22 23 23 8 8 22 22 23 23 7 7 11 11 7 7 10 10 8 8 24 24 8 8 25 25 10 10 26 26 11 11 27 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 9 9 6 6 6 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 18 19 3 7 4 20 21 29 30 31 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 10 11 10 11 10 11 1 3 1 3 1 3 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 88.746 -33.6868 -151.0619 -0.0843 178.582 -178.2568 -57.7488 61.1429 -179.9869 60.9166 -60.8637 177.1489 -62.0858 62.0652 -62.1379 58.6274 -177.2216 56.38 177.1452 -58.7038 -178.2041 61.6961 -58.2077 60.5351 -59.5647 -179.4685 -56.8489 -176.9487 63.1475 -66.4052 113.5444 52.0132 -128.0372 172.0683 -7.9821 -103.0281 75.6025 136.8631 -44.5063 19.333 -162.0364 -179.6954 0.9914 0.3543 -178.959 179.6265 -0.3994 -0.4232 179.5509 -0.0366 179.9077 179.2711 -0.7846 0.1743 -179.8008 -179.7997 0.2251 -0.2163 179.8371 179.8396 -0.107 0.1479 -179.9055 -179.8771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:15,14,12,13,4,10,11,6,5,7,8,9,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,12.3,13.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;;s7;s1s3s7;s8;s8;s10;s11;s12s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.732228 0.000000 2.264262 5.338102 0.000000 2.424822 2.331358 3.243204 0.000000 1.459413 3.704979 2.721600 1.523051 0.000000 3.787517 1.449700 4.450034 1.527668 2.520812 0.000000 2.336182 6.605373 2.458249 4.386393 3.716191 5.869423 0.000000 3.423706 7.894193 3.102319 5.613289 4.703836 7.016943 1.504830 0.000000 1.377627 5.420414 1.207157 3.150109 2.433741 4.551341 1.505578 2.496081 0.000000 4.188751 8.316250 3.062273 6.098328 5.233891 7.402464 2.522212 1.403515 3.006154 0.000000 4.230214 8.896212 4.398292 6.593218 5.552929 7.983542 2.515706 1.402031 3.638088 2.428777 0.000000 5.429402 9.629090 4.337519 7.399311 6.427185 8.647112 3.803370 2.423467 4.335656 1.396110 2.799170 0.000000 5.463455 10.134819 5.363254 7.813074 6.691016 9.150212 3.800202 2.423059 4.795684 2.797765 1.398297 2.420662 0.000000 5.972677 10.467267 5.342067 8.168917 7.074420 9.449916 4.304805 2.800229 5.080473 2.423569 2.424788 1.399355 1.397877 0.000000 6.071018 1.437758 6.577722 3.669644 4.911507 2.414172 8.004730 9.252516 6.762989 9.605478 10.262859 10.887071 11.471693 11.758864 0.000000 2.717794 2.657705 2.746038 1.111065 2.175730 2.173848 4.184479 5.403535 2.937979 5.713340 6.543767 7.044966 7.733456 7.953690 3.967512 0.000000 2.625641 2.436891 3.858246 1.111712 2.178765 2.168089 4.423956 5.797446 3.482503 6.477887 6.672052 7.817870 7.981113 8.487811 3.846904 1.761240 0.000000 2.098637 4.177348 2.463007 2.200416 1.104766 2.852339 4.017239 4.737301 2.591070 4.993489 5.663723 6.084669 6.646236 6.832974 5.231218 2.538012 3.115670 0.000000 1.995833 4.034489 3.711961 2.208126 1.105148 2.835595 4.303323 5.219510 3.236624 5.898688 5.837837 7.008353 6.959887 7.483081 5.128679 3.120309 2.567740 1.819978 0.000000 4.255723 2.095872 4.426799 2.199593 2.926968 1.103271 6.230388 7.240250 4.797354 7.424163 8.288914 8.604382 9.360623 9.505160 2.639533 2.474638 3.091438 2.833378 3.385443 0.000000 4.073145 2.084551 5.117554 2.203998 2.740718 1.103675 6.329060 7.429389 5.064782 7.917926 8.253690 9.112332 9.407116 9.798191 2.706468 3.111797 2.625603 3.132526 2.606833 1.807446 0.000000 3.069780 6.731699 2.812958 4.693229 4.358134 6.202237 1.115796 2.152004 2.139710 2.884758 3.177766 4.172762 4.380415 4.781953 8.142503 4.286704 4.626680 4.703638 5.058716 6.570827 6.793545 0.000000 2.330988 6.647282 3.309740 4.475300 3.787297 5.956602 1.114954 2.173377 2.157067 3.450156 2.614705 4.596147 4.010652 4.821424 8.063428 4.500553 4.290226 4.324200 4.128153 6.486090 6.272230 1.774478 0.000000 4.111912 7.756882 2.450520 5.658064 4.973680 6.899197 2.727856 2.165583 2.790096 1.092993 3.418076 2.163836 3.890672 3.415475 8.999226 5.118685 6.134060 4.641533 5.793981 6.820411 7.529224 2.888522 3.807519 0.000000 4.202114 8.842385 4.881260 6.586406 5.570623 7.984059 2.726373 2.166653 3.917093 3.417861 1.088086 3.887229 2.156219 3.408155 10.223764 6.669261 6.508821 5.866506 5.700174 8.422024 8.161678 3.397063 2.355139 4.320408 0.000000 6.180833 10.109677 4.777953 7.959171 7.042124 9.125045 4.675955 3.409936 5.018530 2.155478 3.888403 1.089238 3.408185 2.160815 11.307554 7.516428 8.473099 6.568983 7.692238 8.961340 9.645238 4.949503 5.560267 2.488089 4.976456 0.000000 6.233946 10.954141 6.366880 8.634232 7.466791 9.960106 4.670871 3.408971 5.714877 3.886667 2.156794 3.408009 1.088902 2.159047 12.293290 8.637300 8.739586 7.475249 7.613727 10.221964 10.136578 5.258420 4.684315 4.979561 2.478517 4.308348 0.000000 7.015298 11.495986 6.333951 9.200696 8.070547 10.445375 5.392850 3.888308 6.136140 3.408894 3.410575 2.160308 2.159533 1.088079 12.766012 8.984995 9.550457 7.768450 8.450335 10.455766 10.775037 5.846470 5.888549 4.313396 4.305474 2.488896 2.487860 0.000000 6.705364 1.988681 7.200629 4.313159 5.685606 3.292449 8.494089 9.817163 7.351519 10.202959 10.840038 11.524951 12.093001 12.408527 1.097586 4.490446 4.277905 6.100190 5.937823 3.609663 3.643930 8.509465 8.523166 9.578138 10.765759 11.957608 12.917411 13.438268 0.000000 6.398025 2.092385 6.569936 4.016488 5.172594 2.704690 8.276607 9.433071 6.941950 9.630113 10.518593 10.865523 11.659989 11.821185 1.093879 4.136184 4.440552 5.268997 5.507711 2.460390 3.138896 8.415036 8.469485 8.940905 10.587149 11.186561 12.529602 12.794556 1.801262 0.000000 6.352436 2.092473 7.121869 4.075631 5.116644 2.702836 8.447452 9.668905 7.209508 10.097384 10.582492 11.349704 11.784443 12.139025 1.093593 4.611568 4.210146 5.463959 5.102645 3.018318 2.531208 8.696353 8.407513 9.570362 10.477041 11.813220 12.548066 13.134963 1.801697 1.806225 0.000000 2.4118994 0.1749848 0.1699430 -9.94330 -9.93012 -9.91432 -9.91374 -9.90065 -9.90022 -9.89923 -9.89885 -9.89645 -9.89464 -1.02864 -0.94716 -0.93982 -0.78533 -0.73321 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13236 0.85930 0.95089 0.87792 1.07075 1.18369 1.18526 0.25376 0.33980 0.39219 1.13236 0.85940 0.94495 0.89767 0.96575 1.34616 1.11421 0.15480 0.46902 0.38006 1.13244 0.85924 0.97211 0.83404 1.21457 1.10805 1.09492 0.40225 0.24712 0.34723 1.17425 0.81421 0.72825 0.60905 0.85659 0.93545 0.88907 0.05456 0.17996 0.13875 1.17440 0.81417 0.74840 0.61707 0.76115 0.97311 0.86077 0.04627 0.20373 0.12041 1.17441 0.81420 0.74659 0.60643 0.81022 0.94970 0.83296 0.04053 0.21773 0.09732 1.17416 0.81412 0.72070 0.72991 0.87578 0.94819 0.89525 0.09207 0.25390 0.16312 1.17437 0.81400 0.75766 0.35816 0.87720 0.91752 0.80407 -0.08862 -0.20212 0.11712 1.17457 0.81392 0.80841 0.21556 0.84188 0.82586 0.80529 0.06786 0.06283 0.11435 1.17435 0.81403 0.75233 0.54549 0.91865 0.91928 0.79417 0.10819 0.15818 0.18263 1.17437 0.81404 0.75332 0.53546 0.90532 0.91888 0.80431 0.10460 0.20013 0.23633 1.17439 0.81412 0.75620 0.50886 0.90407 0.92288 0.79378 0.00440 0.12876 0.22133 1.17439 0.81413 0.75657 0.50377 0.90979 0.91961 0.79151 0.08714 0.08205 0.18143 1.17439 0.81415 0.75555 0.51842 0.92054 0.90297 0.79814 0.15234 -0.00279 0.21457 1.17433 0.81432 0.75233 0.64521 0.75140 0.95496 0.94769 0.07767 0.18441 0.19810 0.50844 0.24315 0.50572 0.26154 0.51098 0.26401 0.51524 0.26209 0.51816 0.28184 0.51906 0.28889 0.50126 0.25669 0.50476 0.24557 0.51292 0.21731 0.52017 0.24129 0.51932 0.25024 0.51964 0.25084 0.51964 0.24848 0.51557 0.25102 0.51928 0.27668 0.51974 0.27947 -1.1641 1.2940 -1.1013 2.0598 -72.0255 -88.4420 -88.2269 0.4466 7.6966 0.9887 10.8726 -5.5439 -5.3288 0.4466 7.6966 0.9887 -19.0429 13.0128 -2.1746 27.7691 2.5158 -65.7488 6.8817 2.6286 -2.8138 9.9882 -6464.3143 -447.1885 -302.8389 73.2777 -20.0171 -32.3833 -22.3303 -101.9963 -35.0147 -1265.9640 -1343.8680 -123.6634 24.0664 -28.3219 -12.8700 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:15,14,12,13,4,10,11,6,5,7,8,9,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,12.3,13.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;;s7;s1s3s7;s8;s8;s10;s11;s12s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.895833 0.000000 2.335793 5.440390 0.000000 2.487305 2.410103 3.387251 0.000000 1.494075 3.790322 2.770417 1.534990 0.000000 3.851982 1.464798 4.521055 1.533876 2.535650 0.000000 2.405016 6.855751 2.474863 4.547834 3.795778 6.003693 0.000000 3.350754 8.058393 3.205494 5.691713 4.639004 7.042120 1.530580 0.000000 1.397484 5.564696 1.252371 3.253513 2.458501 4.617219 1.524893 2.525089 0.000000 4.245044 8.629328 3.314537 6.356561 5.299774 7.588620 2.560703 1.418720 3.162910 0.000000 3.970170 8.857698 4.435135 6.449389 5.276693 7.779669 2.558704 1.416500 3.572956 2.443944 0.000000 5.408615 9.862041 4.585384 7.578999 6.393648 8.736921 3.860394 2.456641 4.465877 1.412267 2.821982 0.000000 5.198502 10.065165 5.453370 7.659765 6.377355 8.906107 3.861637 2.458169 4.767877 2.824879 1.414244 2.444603 0.000000 5.815914 10.526334 5.519506 8.165215 6.873993 9.343905 4.373718 2.843147 5.135114 2.451609 2.450195 1.414971 1.413429 0.000000 6.208488 1.461180 6.653956 3.745101 4.960277 2.429247 8.237333 9.374499 6.885467 9.870933 10.165403 11.053349 11.319789 11.732995 0.000000 2.753991 2.643550 2.920622 1.104167 2.173514 2.160474 4.322482 5.559883 3.041826 6.091686 6.512136 7.390083 7.743020 8.132097 4.003850 0.000000 2.709436 2.613322 4.076063 1.104932 2.175014 2.161113 4.690993 5.944323 3.656006 6.801927 6.567746 8.048942 7.854700 8.520600 4.000525 1.785925 0.000000 2.123183 4.156089 2.424367 2.194854 1.105340 2.822700 4.029331 4.651013 2.564599 5.022676 5.414020 6.036746 6.368882 6.647350 5.169035 2.524782 3.103384 0.000000 2.057087 4.145593 3.748757 2.200475 1.102782 2.830449 4.421802 5.102115 3.273509 5.867022 5.471634 6.828954 6.495184 7.113360 5.175505 3.105003 2.534533 1.812447 0.000000 4.202689 2.124514 4.377541 2.193052 2.814033 1.114473 6.230218 7.135448 4.743771 7.481648 7.963520 8.567009 8.993645 9.271183 2.680371 2.510866 3.096040 2.646792 3.220395 0.000000 4.157053 2.123100 5.215092 2.195507 2.788651 1.115198 6.484737 7.423647 5.150780 8.055565 7.987444 9.121137 9.063750 9.588312 2.705103 3.097761 2.537624 3.174707 2.628692 1.803207 0.000000 3.213496 7.123386 2.696727 4.978566 4.493281 6.440293 1.105157 2.170822 2.128885 2.811020 3.319596 4.159116 4.520607 4.859471 8.520525 4.521615 5.117177 4.677695 5.259523 6.640501 7.061319 0.000000 2.425761 6.873406 3.313027 4.581638 3.912564 6.083626 1.101189 2.176770 2.153361 3.465054 2.646464 4.630191 4.056530 4.869885 8.289568 4.514593 4.470645 4.413340 4.361896 6.492091 6.455008 1.793798 0.000000 4.329955 8.257908 2.820103 6.123723 5.233456 7.300499 2.757052 2.177420 3.051929 1.096137 3.436011 2.180173 3.920951 3.445411 9.467284 5.696182 6.668405 4.843079 5.964342 7.102425 7.894034 2.710583 3.816585 0.000000 3.848230 8.685333 4.841511 6.302556 5.201680 7.658649 2.757939 2.177735 3.778064 3.438073 1.096628 3.918602 2.178986 3.442575 10.014371 6.477559 6.245907 5.551283 5.265189 7.988305 7.780042 3.591083 2.387751 4.341849 0.000000 6.224837 10.429303 5.079644 8.235745 7.084269 9.311033 4.734595 3.446913 5.195123 2.175156 3.917863 1.095890 3.438812 2.180286 11.562501 7.973843 8.799233 6.592179 7.574185 9.027055 9.744340 4.899138 5.596010 2.507342 5.014482 0.000000 5.896743 10.767584 6.425378 8.366336 7.057088 9.590730 4.735116 3.448000 5.651145 3.920761 2.177568 3.439648 1.095893 2.179834 12.010964 8.547399 8.479963 7.125483 7.031863 9.736110 9.647616 5.437516 4.737056 5.016824 2.505301 4.347261 0.000000 6.845711 11.524923 6.524634 9.176990 7.842588 10.304824 5.469520 3.938954 6.196675 3.444767 3.444041 2.182437 2.180887 1.095810 12.696440 9.167123 9.554999 7.564316 8.025627 10.188504 10.510849 5.933842 5.945285 4.351241 4.348507 2.514153 2.513803 0.000000 6.957232 2.061759 7.358405 4.471618 5.822117 3.350501 8.865976 10.093500 7.583697 10.612517 10.917325 11.847297 12.123756 12.557211 1.101240 4.587618 4.569634 6.094730 6.090706 3.671341 3.686920 9.052508 8.879845 10.168774 10.735032 12.359984 12.826558 13.547677 0.000000 6.484956 2.135915 6.602812 4.104814 5.166211 2.723630 8.449899 9.497046 7.019265 9.840583 10.363178 10.974852 11.448477 11.734384 1.111336 4.236959 4.611230 5.136114 5.461759 2.496008 3.111473 8.711698 8.639309 9.362419 10.324441 11.389104 12.188973 12.663135 1.805108 0.000000 6.479843 2.136900 7.208858 4.125348 5.168178 2.724309 8.670617 9.743891 7.327175 10.309827 10.409423 11.436701 11.529249 12.010496 1.111560 4.632580 4.281302 5.437570 5.145778 3.070488 2.523539 9.070634 8.644628 10.002154 10.193146 11.988060 12.143549 12.946482 1.805201 1.806166 0.000000 2.0906848 0.1729799 0.1693626 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6367 LenP2D= 20706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.11D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.345156321011 -691.361290272285 -0.016133951274 -691.529083038745 -0.167792766459 -690.993642304338 0.535440734407 -691.578047354844 -0.584405050506 -691.628617786187 -0.050570431343 -691.629898894572 -0.001281108385 -691.629937531732 -0.000038637160 -691.629945451863 -0.000007920131 -691.630046790143 -0.000101338281 -691.630046782062 0.000000008082 -691.630046978385 -0.000000196323 -691.630047019759 -0.000000041375 -691.630047039579 -0.000000019819 -691.630047040280 -0.000000000702 -691.630047040366 -0.000000000086 -691.630047040369 -0.000000000003 -691.630047040 17 6.889929332022e+02 -3.466060570352e+03 1.159764567471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.57980407e-01 5.09118306e-01 -4.33304000e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006119837 0.019276075 0.005863358 0.004200873 -0.000941837 0.009398734 -0.005140986 -0.065174798 -0.026073213 0.001468088 -0.002796325 0.000203894 -0.000765021 0.004953111 -0.002814365 0.000498039 -0.001583986 0.013982182 -0.000197884 0.005386569 0.019391053 -0.003742550 0.001433417 0.004249179 0.002944120 0.051375227 0.026477383 -0.004597561 -0.008320610 -0.000631978 -0.000383147 0.003723901 0.001207011 0.003096583 -0.008513234 -0.004504959 0.007337883 0.008395556 -0.000039673 0.009518175 -0.001390131 -0.004215556 -0.000638528 -0.001027516 0.014357811 -0.001261517 0.002182405 -0.004892762 -0.001212417 0.002087487 -0.006762936 -0.002170589 -0.000562202 -0.001330452 -0.005802172 -0.003352901 -0.003103113 0.002652489 -0.002358664 -0.006207242 0.002515829 0.005180862 -0.005773559 -0.000895643 -0.000523343 -0.004798151 0.000130208 -0.007755084 -0.005563886 -0.000914151 -0.000768814 0.000415528 -0.002450301 0.004436495 0.002496466 0.001374855 -0.003956932 -0.001821056 0.003288137 0.003657601 -0.000073669 0.004946747 -0.000432764 -0.002052442 -0.008802453 -0.001548531 -0.002379158 -0.004042808 -0.007419755 -0.007830383 -0.007074135 0.006338720 -0.007174049 0.065174798 0.010889557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -691.641625070345 -691.641945844047 -0.000320773702 -691.641939730019 0.000006114027 -691.641947500994 -0.000007770975 -691.642054625553 -0.000107124560 -691.642054600364 0.000000025190 -691.642054789846 -0.000000189482 -691.642054823915 -0.000000034069 -691.642054847203 -0.000000023289 -691.642054848858 -0.000000001655 -691.642054848875 -0.000000000017 -691.642054848907 -0.000000000032 -691.642054849 12 6.882274815826e+02 -3.441887066255e+03 1.148119729451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807146 -18.762233 -18.761055 -10.030042 -9.957224 -9.947714 -9.936104 -9.922051 -9.918065 -9.907119 -9.906588 -9.906241 -9.905936 -9.903020 -9.900136 -1.007268 -0.931609 -0.930406 -0.779913 -0.729577 -0.710894 -0.673833 -0.658937 -0.632990 -0.592673 -0.546584 -0.546218 -0.532028 -0.501999 -0.464569 -0.450992 -0.435964 -0.430089 -0.419675 -0.415254 -0.406100 -0.397057 -0.392568 -0.383904 -0.373082 -0.362726 -0.359175 -0.351577 -0.333814 -0.329071 -0.320356 -0.307927 -0.302150 -0.298989 -0.291913 -0.266407 -0.256161 -0.234276 -0.225213 -0.217040 -0.204480 -0.053124 -0.038023 -0.030678 0.035648 0.053949 0.084551 0.091375 0.096925 0.099314 0.116116 0.120090 0.125835 0.134502 0.136840 0.141853 0.149475 0.153861 0.159541 0.161661 0.167046 0.169226 0.175436 0.179259 0.190436 0.199385 0.203237 0.215286 0.221651 0.228277 0.230350 0.241701 0.244807 0.257231 0.268831 0.274911 0.284106 0.285606 0.303930 0.308679 0.315613 0.330579 0.333564 0.336753 0.340615 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168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80715 -18.76223 -18.76106 -10.03004 -9.95722 -9.94771 -9.93610 -9.92205 -9.91806 -9.90712 -9.90659 -9.90624 -9.90594 -9.90302 -9.90014 -1.00727 -0.93161 -0.93041 -0.77991 -0.72958 -0.71089 -0.67383 -0.65894 -0.63299 -0.59267 -0.54658 -0.54622 -0.53203 -0.50200 -0.46457 -0.45099 -0.43596 -0.43009 -0.41967 -0.41525 -0.40610 -0.39706 -0.39257 -0.38390 -0.37308 -0.36273 -0.35917 -0.35158 -0.33381 -0.32907 -0.32036 -0.30793 -0.30215 -0.29899 -0.29191 -0.26641 -0.25616 -0.23428 -0.22521 -0.21704 -0.20448 -0.05312 -0.03802 -0.03068 0.03565 0.05395 0.08455 0.09138 0.09693 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13243 0.85925 0.95469 0.89205 1.07833 1.15848 1.17210 0.28746 0.33084 0.38635 1.13241 0.85937 0.94692 0.90905 0.94482 1.34853 1.11251 0.15699 0.47120 0.38703 1.13253 0.85916 0.97566 0.85612 1.20140 1.08049 1.09543 0.41139 0.25719 0.37482 1.17425 0.81422 0.72875 0.60737 0.84605 0.94677 0.88711 0.04480 0.20921 0.12985 1.17443 0.81418 0.74667 0.62646 0.75635 0.98122 0.84161 0.03978 0.19377 0.12126 1.17443 0.81422 0.74319 0.61230 0.78348 0.94465 0.84937 0.02501 0.20030 0.11452 1.17419 0.81413 0.72230 0.73763 0.85698 0.96050 0.89032 0.08788 0.25030 0.15716 1.17442 0.81402 0.75677 0.38772 0.84764 0.91973 0.80506 -0.03089 -0.21434 0.09258 1.17469 0.81393 0.80991 0.24719 0.82952 0.81145 0.78059 0.07214 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192.12659999999994 AuxInfo=1/0/N:15,14,12,13,4,10,11,6,5,7,8,9,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,12.3,13.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;;s7;s1s3s7;s8;s8;s10;s11;s12s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000244478 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:15,14,12,13,4,10,11,6,5,7,8,9,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,12.3,13.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;;s7;s1s3s7;s8;s8;s10;s11;s12s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32664.inp" -scrdir="/scratch/" chk=000244478-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 000244478 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000106 0.000027 0.084087 0.030970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.400044e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 913.8977773728 182 424 182 56 56 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:15,14,12,13,4,10,11,6,5,7,8,9,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,12.3,13.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;;s7;s1s3s7;s8;s8;s10;s11;s12s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.895833 0.000000 2.335793 5.440390 0.000000 2.487306 2.410102 3.387252 0.000000 1.494075 3.790322 2.770417 1.534990 0.000000 3.851982 1.464797 4.521055 1.533875 2.535651 0.000000 2.405016 6.855751 2.474863 4.547834 3.795777 6.003694 0.000000 3.350755 8.058394 3.205495 5.691714 4.639004 7.042121 1.530581 0.000000 1.397485 5.564696 1.252371 3.253513 2.458501 4.617220 1.524893 2.525089 0.000000 4.245045 8.629328 3.314537 6.356562 5.299774 7.588621 2.560703 1.418720 3.162911 0.000000 3.970169 8.857698 4.435135 6.449389 5.276692 7.779669 2.558705 1.416500 3.572956 2.443944 0.000000 5.408616 9.862041 4.585384 7.578999 6.393648 8.736921 3.860395 2.456641 4.465877 1.412266 2.821982 0.000000 5.198502 10.065166 5.453370 7.659766 6.377355 8.906108 3.861638 2.458169 4.767878 2.824879 1.414244 2.444603 0.000000 5.815915 10.526335 5.519507 8.165216 6.873992 9.343905 4.373719 2.843147 5.135114 2.451609 2.450195 1.414972 1.413429 0.000000 6.208488 1.461180 6.653956 3.745100 4.960278 2.429246 8.237332 9.374499 6.885467 9.870933 10.165403 11.053349 11.319790 11.732995 0.000000 2.753991 2.643550 2.920622 1.104167 2.173514 2.160474 4.322481 5.559883 3.041825 6.091686 6.512135 7.390083 7.743020 8.132097 4.003851 0.000000 2.709436 2.613322 4.076064 1.104932 2.175014 2.161113 4.690992 5.944324 3.656006 6.801927 6.567746 8.048941 7.854700 8.520600 4.000524 1.785924 0.000000 2.123183 4.156089 2.424366 2.194854 1.105340 2.822700 4.029331 4.651013 2.564598 5.022676 5.414020 6.036745 6.368882 6.647350 5.169035 2.524782 3.103384 0.000000 2.057087 4.145593 3.748757 2.200475 1.102782 2.830450 4.421802 5.102115 3.273509 5.867022 5.471633 6.828954 6.495184 7.113360 5.175505 3.105003 2.534533 1.812447 0.000000 4.202690 2.124514 4.377542 2.193052 2.814033 1.114473 6.230218 7.135448 4.743771 7.481648 7.963520 8.567009 8.993645 9.271183 2.680371 2.510866 3.096040 2.646793 3.220395 0.000000 4.157054 2.123100 5.215092 2.195506 2.788651 1.115197 6.484737 7.423648 5.150780 8.055566 7.987444 9.121137 9.063751 9.588313 2.705103 3.097761 2.537623 3.174707 2.628693 1.803207 0.000000 3.213496 7.123386 2.696727 4.978566 4.493280 6.440293 1.105156 2.170822 2.128885 2.811020 3.319596 4.159116 4.520607 4.859471 8.520525 4.521615 5.117177 4.677694 5.259522 6.640501 7.061319 0.000000 2.425761 6.873406 3.313028 4.581638 3.912563 6.083626 1.101189 2.176771 2.153361 3.465054 2.646464 4.630192 4.056530 4.869886 8.289567 4.514592 4.470645 4.413340 4.361896 6.492091 6.455007 1.793798 0.000000 4.329955 8.257908 2.820103 6.123723 5.233455 7.300499 2.757052 2.177420 3.051929 1.096137 3.436011 2.180172 3.920951 3.445412 9.467283 5.696181 6.668404 4.843078 5.964342 7.102425 7.894034 2.710583 3.816585 0.000000 3.848230 8.685333 4.841510 6.302556 5.201679 7.658649 2.757939 2.177735 3.778064 3.438073 1.096628 3.918602 2.178986 3.442575 10.014371 6.477558 6.245907 5.551282 5.265188 7.988305 7.780042 3.591083 2.387750 4.341849 0.000000 6.224838 10.429303 5.079644 8.235746 7.084269 9.311034 4.734597 3.446913 5.195123 2.175156 3.917864 1.095890 3.438812 2.180286 11.562501 7.973844 8.799234 6.592179 7.574185 9.027055 9.744341 4.899139 5.596011 2.507342 5.014483 0.000000 5.896742 10.767584 6.425378 8.366336 7.057088 9.590730 4.735117 3.448000 5.651145 3.920761 2.177568 3.439648 1.095893 2.179834 12.010963 8.547398 8.479963 7.125482 7.031862 9.736110 9.647616 5.437516 4.737056 5.016823 2.505301 4.347261 0.000000 6.845711 11.524923 6.524634 9.176990 7.842588 10.304825 5.469521 3.938954 6.196675 3.444766 3.444041 2.182438 2.180886 1.095810 12.696440 9.167123 9.554999 7.564316 8.025627 10.188504 10.510850 5.933842 5.945286 4.351241 4.348507 2.514153 2.513803 0.000000 6.957232 2.061759 7.358405 4.471617 5.822117 3.350501 8.865975 10.093500 7.583697 10.612518 10.917324 11.847296 12.123756 12.557211 1.101240 4.587619 4.569634 6.094730 6.090706 3.671340 3.686919 9.052508 8.879844 10.168774 10.735031 12.359984 12.826557 13.547677 0.000000 6.484956 2.135914 6.602812 4.104813 5.166211 2.723629 8.449898 9.497046 7.019265 9.840583 10.363178 10.974852 11.448477 11.734384 1.111336 4.236959 4.611229 5.136114 5.461759 2.496007 3.111472 8.711697 8.639308 9.362418 10.324440 11.389104 12.188973 12.663135 1.805108 0.000000 6.479842 2.136899 7.208858 4.125347 5.168178 2.724308 8.670616 9.743891 7.327174 10.309827 10.409422 11.436700 11.529249 12.010496 1.111560 4.632580 4.281301 5.437570 5.145778 3.070487 2.523538 9.070633 8.644627 10.002154 10.193145 11.988060 12.143548 12.946481 1.805201 1.806166 0.000000 C12H16O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:15,14,12,13,4,10,11,6,5,7,8,9,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,12.3,13.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;;s7;s1s3s7;s8;s8;s10;s11;s12s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0906845 0.1729799 0.1693626 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= 7503 NPrTT= 38038 LenC2= 6367 LenP2D= 20706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.11D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.364292053208 -691.329755557382 0.034536495826 -691.510457057526 -0.180701500143 -691.572113280554 -0.061656223028 -691.636784842652 -0.064671562099 -691.641689227188 -0.004904384535 -691.641996376288 -0.000307149100 -691.642072333481 -0.000075957193 -691.642080478169 -0.000008144688 -691.642017135828 0.000063342341 -691.642017260166 -0.000000124338 -691.642017385204 -0.000000125038 -691.642017429287 -0.000000044083 -691.642017435014 -0.000000005727 -691.642017435547 -0.000000000533 -691.642017435579 -0.000000000032 -691.642017435610 -0.000000000031 -691.642017436 17 6.882276839351e+02 -3.441887414074e+03 1.148119935330e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742895. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 2.30D+02 6.61D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 9.74D+01 2.72D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 3.10D-01 6.36D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 9.02D-05 8.28D-04. 58 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 9.52D-09 1.01D-05. 4 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 4.79D-13 6.27D-08. 2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 2.89D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 436 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.184 1.020 129.545 17.143 -1.766 98.769 248.121 3.883 274.824 44.445 -7.177 168.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1347.500S 2018-01-24T12:11:42.000+01:00 -18.80714 -18.76223 -18.76105 -10.03004 -9.95722 -9.94771 -9.93610 -9.92205 -9.91806 -9.90711 -9.90658 -9.90624 -9.90593 -9.90301 -9.90013 -1.00727 -0.93161 -0.93040 -0.77991 -0.72957 -0.71089 -0.67383 -0.65894 -0.63299 -0.59267 -0.54658 -0.54622 -0.53203 -0.50200 -0.46456 -0.45099 -0.43596 -0.43009 -0.41967 -0.41525 -0.40610 -0.39705 -0.39257 -0.38390 -0.37308 -0.36272 -0.35917 -0.35157 -0.33381 -0.32907 -0.32035 -0.30793 -0.30215 -0.29899 -0.29191 -0.26641 -0.25616 -0.23427 -0.22521 -0.21704 -0.20448 -0.05312 -0.03802 -0.03068 0.03565 0.05395 0.08455 0.09138 0.09693 0.09933 0.11612 0.12010 0.12584 0.13451 0.13684 0.14186 0.14948 0.15387 0.15954 0.16167 0.16704 0.16923 0.17544 0.17927 0.19044 0.19940 0.20324 0.21529 0.22165 0.22828 0.23035 0.24171 0.24480 0.25724 0.26886 0.27492 0.28414 0.28563 0.30395 0.30868 0.31561 0.33058 0.33356 0.33676 0.34062 0.34851 0.35404 0.35571 0.36790 0.37673 0.38614 0.39343 0.39492 0.40023 0.40950 0.42166 0.43041 0.44144 0.45921 0.46600 0.47162 0.48498 0.50277 0.52740 0.53308 0.56262 0.56446 0.60603 0.62073 0.63094 0.65268 0.67913 0.69956 0.72678 0.75604 0.78044 0.79779 0.82461 0.84324 0.84866 0.85008 0.85943 0.88321 0.90384 0.91507 0.92679 0.94455 0.96494 0.97499 0.98546 0.99675 1.02165 1.03194 1.04780 1.06031 1.06313 1.07836 1.11770 1.13438 1.13936 1.16564 1.17697 1.20928 1.21463 1.25216 1.30834 1.32675 1.40185 1.47903 1.65845 1.69989 1.73934 22.28340 22.43661 22.46765 22.52014 22.54275 22.55440 22.56685 22.63090 22.64519 22.66046 22.67464 22.77561 41.50791 41.52263 41.53012 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.251987 -0.268841 -0.244224 -0.388269 -0.295678 -0.261485 -0.651414 0.447420 0.283400 -0.363817 -0.409130 -0.220331 -0.221382 -0.241691 -0.498578 0.246486 0.227498 0.228459 0.220741 0.191674 0.182483 0.242217 0.237904 0.256571 0.233441 0.226490 0.226019 0.228463 0.235336 0.202488 0.199738 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 O O O C C C C C C C C C C C C -0.251987 -0.268841 -0.244224 0.085715 0.153522 0.112672 -0.171293 0.447420 0.283400 -0.107246 -0.175689 0.006159 0.004637 -0.013229 0.138984 0.00000 2.91752382e-01 -5.48100467e-01 -6.68078296e-01 1.81184356e+02 1.01953538e+00 1.29544800e+02 1.71427401e+01 -1.76562246e+00 9.87688704e+01 -19.1809 -4.0044 -0.0009 -0.0008 -0.0006 2.2572 7.8295 19.9189 26.4495 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.1673 18.5112 26.2782 41.6624 53.1448 82.2745 101.4569 116.2229 158.3278 196.8772 221.1373 262.5037 299.2474 317.9419 341.0824 403.2997 420.8057 466.3654 488.5019 529.7259 611.4328 620.8812 696.2380 707.2130 746.7892 782.1305 800.1666 830.0664 852.8061 878.0151 888.4884 921.4568 935.5454 967.0203 976.5037 989.9270 995.6977 1027.2713 1052.6652 1068.6464 1076.7838 1084.4218 1105.9736 1110.4226 1143.5488 1158.7586 1172.3595 1189.1611 1198.1255 1202.5494 1227.1300 1272.2692 1283.2235 1286.0556 1288.7435 1332.2805 1372.8094 1383.7642 1390.2403 1438.5533 1440.6737 1454.5398 1457.1826 1457.9781 1468.0804 1478.1515 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