Gaussian 09 GINC-KIMIK2019 CBGUSER 000198461 EM64L-G09RevD.01 3-Nov-2017 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:15,14,12,13,8,10,11,9,5,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.3,12.3/rA:31OOOCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1s6;s6;s3s4;s6;s7;s10;s11s12;s8;s14;s4;s5;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s2;s3;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13416.inp" -scrdir="/scratch/" chk=000198461.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 000198461 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 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 5 7 4 28 9 29 5 9 16 17 18 7 8 10 11 14 19 20 21 22 12 23 13 24 13 25 26 15 27 30 31 1.4526 1.3846 1.4301 0.9791 1.4282 0.9844 1.5402 1.5374 1.1185 1.1021 1.1046 1.4183 1.5018 1.3957 1.3967 1.5018 1.1171 1.1119 1.1034 1.1117 1.4026 1.0911 1.4014 1.0842 1.3937 1.0876 1.0895 1.3313 1.092 1.08 1.0797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 9 2 2 2 5 5 9 1 1 1 4 4 17 7 7 8 1 1 6 6 6 6 14 14 19 3 3 3 4 4 21 6 6 12 7 7 13 10 10 13 11 11 12 8 8 15 14 14 30 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 28 29 5 9 16 9 16 16 4 17 18 17 18 18 8 10 10 6 11 11 14 19 20 19 20 20 4 21 22 21 22 22 12 23 23 13 24 24 13 25 25 12 26 26 15 27 27 30 31 31 117.8871 111.6532 109.9985 108.5189 111.0126 102.5425 112.216 111.3924 110.7316 103.2419 109.0809 109.8683 112.9722 111.1818 110.2492 121.15 117.6966 121.1515 113.0921 124.8154 122.0921 112.2166 110.4946 109.2882 108.5393 111.335 104.7068 110.4168 109.315 103.4951 112.5601 111.1352 109.5267 120.9893 119.2985 119.7121 118.5665 121.8165 119.617 120.1159 119.6451 120.2389 120.5395 119.3278 120.1327 123.4351 114.7147 121.8432 123.1353 124.0482 112.816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 7 7 7 5 5 28 28 28 29 29 29 2 2 2 9 9 9 16 16 16 2 2 2 5 5 5 16 16 16 8 8 10 10 7 7 7 10 10 10 7 7 8 8 1 1 6 6 6 6 19 19 20 20 6 6 23 23 7 7 24 24 10 10 25 25 8 8 27 27 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 5 5 5 7 7 4 4 4 9 9 9 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 4 17 18 6 11 5 9 16 4 21 22 1 17 18 1 17 18 1 17 18 3 21 22 3 21 22 3 21 22 1 11 1 11 14 19 20 14 19 20 12 23 12 23 13 24 13 24 15 27 15 27 15 27 13 25 13 25 12 26 12 26 11 26 11 26 30 31 30 31 175.4664 -64.1588 56.7988 -178.5317 1.7008 -66.3202 57.4466 175.7365 -53.3052 71.0447 -172.3174 -177.9745 64.3468 -60.2236 58.9816 -58.697 176.7325 -65.8149 176.5064 51.936 72.9103 -49.5569 -172.831 -165.4615 72.0712 -51.2028 -40.3012 -162.7684 73.9575 0.8377 -179.3877 -179.6618 0.1128 -119.3419 1.9449 116.6504 61.1749 -177.5383 -62.8328 -0.0421 179.8432 179.4584 -0.6563 179.6669 -0.4216 -0.0806 179.831 -146.0555 34.8901 91.5418 -87.5126 -23.1954 157.7503 -0.0582 179.9964 -179.943 0.1116 -0.0237 179.9707 -179.9372 0.0572 0.0923 -179.902 -179.9626 0.043 -178.6794 1.0618 0.3094 -179.9493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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= 6838 LenP2D= 22599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.33D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00223 0.00294 0.00527 0.00875 0.01246 0.01417 0.01546 0.01688 0.01732 0.01978 0.02051 0.02093 0.02106 0.02110 0.02123 0.02145 0.02187 0.02993 0.03022 0.03711 0.04743 0.04804 0.05367 0.05480 0.05806 0.05954 0.06345 0.07968 0.10195 0.10899 0.11614 0.13393 0.13555 0.13986 0.14038 0.15566 0.15995 0.16000 0.16004 0.16009 0.16073 0.16209 0.16708 0.18300 0.19435 0.21903 0.21987 0.22042 0.22228 0.22437 0.22905 0.24038 0.25098 0.25591 0.27933 0.28140 0.29867 0.31298 0.31845 0.32012 0.32431 0.32559 0.32631 0.33165 0.33234 0.33403 0.34387 0.34566 0.34712 0.34875 0.35099 0.35500 0.35932 0.36040 0.38442 0.40805 0.41708 0.43049 0.45482 0.45902 0.45961 0.46664 0.48520 0.50620 0.51413 0.59397 RFO step: Lambda=-4.57728108D-08. 1 2 3 0.00118067 0.00000181 0.00000000 0.00000061 0.00000013 0.00000013 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.77008 2.67123 2.80624 1.87810 2.76220 1.87890 2.90076 2.90477 2.08275 2.10502 2.09359 2.69342 2.88745 2.67008 2.67267 2.86239 2.09388 2.09476 2.10895 2.08075 2.67434 2.07107 2.67242 2.06755 2.66476 2.06932 2.07043 2.56357 2.08117 2.07080 2.07377 2.05764 1.90124 1.86813 1.90942 1.91008 1.80734 1.99281 1.92522 1.90982 1.86630 1.92002 1.93419 1.93199 1.91122 1.90020 2.09627 2.05425 2.13248 2.01047 2.15381 2.11890 1.99662 1.88783 1.90895 1.91005 1.91317 1.84062 1.92818 1.94105 1.85800 1.91113 1.92892 1.89588 2.12338 2.06537 2.09442 2.08545 2.11333 2.08439 2.08716 2.09617 2.09986 2.09722 2.08495 2.10102 2.18415 2.01870 2.08001 2.12297 2.12155 2.03866 3.12976 -1.05442 1.04784 3.12855 -0.01630 -1.01547 1.17996 -3.06807 -0.74005 1.38601 -2.83495 -3.07788 1.11398 -0.98117 1.05823 -1.03310 -3.12825 -1.10075 3.09110 0.99596 0.99008 -1.15353 3.04182 3.13680 0.99319 -1.09465 -0.97913 -3.12275 1.07261 0.01142 -3.12699 3.13260 -0.00582 -2.71952 -0.58610 1.41018 0.44343 2.57685 -1.71006 0.00295 -3.13301 3.12368 -0.01229 -3.13333 0.00223 0.00482 3.14037 -2.19250 0.97724 1.96942 -1.14401 -0.04129 3.12846 0.00087 -3.13916 3.13674 -0.00329 -0.00082 3.13870 -3.13647 0.00304 -0.00198 -3.14147 3.13805 -0.00144 -3.10355 0.03453 0.00898 -3.13613 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00021 -0.00025 -0.00028 -0.00011 -0.00010 -0.00006 -0.00014 -0.00013 -0.00009 -0.00001 0.00000 0.00004 0.00011 0.00014 -0.00012 -0.00008 -0.00134 -0.00123 -0.00143 -0.00111 -0.00100 -0.00120 0.00004 0.00013 -0.00019 -0.00010 0.00011 0.00007 0.00008 0.00004 0.00019 0.00015 0.00015 0.00011 0.00028 0.00024 0.00001 0.00005 -0.00008 -0.00004 -0.00003 -0.00001 0.00001 0.00004 -0.00001 -0.00004 -0.00005 -0.00008 0.00001 -0.00003 0.00005 0.00001 0.00005 0.00000 0.00010 0.00003 -0.00002 0.00000 -0.00003 -0.00004 -0.00001 0.00001 -0.00002 0.00002 -0.00006 -0.00004 -0.00003 -0.00005 -0.00003 0.00005 0.00001 0.00001 0.00003 0.00002 0.00004 0.00000 -0.00003 0.00000 -0.00001 -0.00005 0.00002 0.00000 0.00003 0.00007 -0.00002 0.00004 -0.00005 0.00002 0.00005 0.00001 0.00003 -0.00006 -0.00001 -0.00007 0.00004 -0.00006 0.00007 0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00007 -0.00005 -0.00001 0.00009 -0.00005 -0.00002 -0.00004 0.00003 0.00002 0.00001 0.00004 0.00001 -0.00004 -0.00003 0.00000 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0.00003 0.00006 0.00003 0.00008 -0.00008 -0.00001 -0.00004 0.00006 0.00006 -0.00001 0.00002 -0.00005 -0.00002 -0.00007 0.00006 0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00004 -0.00002 0.00007 -0.00002 -0.00013 0.00003 -0.00003 0.00013 0.00004 -0.00013 -0.00004 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00003 -0.00002 0.00002 0.00000 0.00003 -0.00016 0.00014 0.00019 0.00013 -0.00032 -0.00108 -0.00118 -0.00115 0.00146 0.00194 -0.00021 -0.00019 -0.00022 0.00040 0.00046 0.00047 -0.00042 -0.00033 -0.00040 -0.00039 -0.00031 -0.00037 -0.00048 -0.00039 -0.00046 -0.00019 -0.00021 -0.00011 -0.00026 -0.00027 -0.00017 -0.00014 -0.00015 -0.00005 0.00057 0.00010 0.00035 -0.00013 -0.00134 -0.00119 -0.00134 -0.00111 -0.00096 -0.00110 0.00000 -0.00011 -0.00023 -0.00034 -0.00034 -0.00010 0.00017 0.00041 -0.00048 -0.00064 -0.00062 -0.00077 -0.00049 -0.00065 0.00007 -0.00006 0.00019 0.00006 -0.00009 0.00005 -0.00033 -0.00018 -0.00003 -0.00017 0.00010 -0.00005 0.00004 0.00004 0.00019 0.00020 2.77016 2.67120 2.80643 1.87809 2.76218 1.87889 2.90074 2.90473 2.08275 2.10501 2.09357 2.69352 2.88740 2.67004 2.67262 2.86238 2.09386 2.09482 2.10892 2.08076 2.67442 2.07109 2.67249 2.06755 2.66471 2.06933 2.07043 2.56351 2.08117 2.07084 2.07381 2.05770 1.90128 1.86822 1.90934 1.91007 1.80729 1.99287 1.92528 1.90981 1.86632 1.91997 1.93417 1.93192 1.91127 1.90026 2.09628 2.05424 2.13247 2.01046 2.15383 2.11890 1.99666 1.88787 1.90893 1.91012 1.91315 1.84048 1.92821 1.94103 1.85812 1.91118 1.92878 1.89584 2.12338 2.06539 2.09440 2.08547 2.11332 2.08438 2.08718 2.09612 2.09988 2.09719 2.08497 2.10102 2.18418 2.01853 2.08014 2.12316 2.12168 2.03834 3.12868 -1.05560 1.04669 3.13000 -0.01436 -1.01568 1.17977 -3.06830 -0.73965 1.38647 -2.83448 -3.07830 1.11364 -0.98157 1.05784 -1.03340 -3.12862 -1.10123 3.09071 0.99550 0.98989 -1.15374 3.04172 3.13654 0.99291 -1.09481 -0.97927 -3.12290 1.07256 0.01199 -3.12689 3.13294 -0.00594 -2.72086 -0.58729 1.40884 0.44232 2.57589 -1.71116 0.00296 -3.13312 3.12345 -0.01263 -3.13367 0.00212 0.00499 3.14078 -2.19298 0.97661 1.96881 -1.14479 -0.04178 3.12782 0.00094 -3.13922 3.13693 -0.00323 -0.00091 3.13875 -3.13680 0.00286 -0.00200 3.14154 3.13815 -0.00149 -3.10351 0.03457 0.00917 -3.13593 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.005681 0.001180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.109159e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 5 7 4 28 9 29 5 9 16 17 18 7 8 10 11 14 19 20 21 22 12 23 13 24 13 25 26 15 27 30 31 1.4659 1.4136 1.485 0.9938 1.4617 0.9943 1.535 1.5371 1.1021 1.1139 1.1079 1.4253 1.528 1.4129 1.4143 1.5147 1.108 1.1085 1.116 1.1011 1.4152 1.096 1.4142 1.0941 1.4101 1.095 1.0956 1.3566 1.1013 1.0958 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 9 2 2 2 5 5 9 1 1 1 4 4 17 7 7 8 1 1 6 6 6 6 14 14 19 3 3 3 4 4 21 6 6 12 7 7 13 10 10 13 11 11 12 8 8 15 14 14 30 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 28 29 5 9 16 9 16 16 4 17 18 17 18 18 8 10 10 6 11 11 14 19 20 19 20 20 4 21 22 21 22 22 12 23 23 13 24 24 13 25 25 12 26 26 15 27 27 30 31 31 117.894 108.9333 107.0362 109.4016 109.4393 103.5528 114.1795 110.3069 109.4245 106.9311 110.0092 110.821 110.6946 109.5046 108.8737 120.1076 117.6998 122.1818 115.1913 123.4044 121.404 114.3981 108.1647 109.3746 109.4381 109.6163 105.4595 110.4767 111.2142 106.4555 109.4999 110.5189 108.6258 121.6609 118.3371 120.0012 119.4876 121.0851 119.4265 119.5853 120.1017 120.3129 120.1616 119.4586 120.3796 125.1424 115.6629 119.1756 121.6371 121.556 116.8065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 7 7 7 5 5 28 28 28 29 29 29 2 2 2 9 9 9 16 16 16 2 2 2 5 5 5 16 16 16 8 8 10 10 7 7 7 10 10 10 7 7 8 8 1 1 6 6 6 6 19 19 20 20 6 6 23 23 7 7 24 24 10 10 25 25 8 8 27 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 5 5 5 7 7 4 4 4 9 9 9 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 4 17 18 6 11 5 9 16 4 21 22 1 17 18 1 17 18 1 17 18 3 21 22 3 21 22 3 21 22 1 11 1 11 14 19 20 14 19 20 12 23 12 23 13 24 13 24 15 27 15 27 15 27 13 25 13 25 12 26 12 26 11 26 11 26 30 31 30 179.3223 -60.4139 60.0369 179.2526 -0.9337 -58.1824 67.6068 -175.7877 -42.4019 79.4125 -162.4307 -176.3496 63.8261 -56.2171 60.6322 -59.1921 -179.2353 -63.0685 177.1072 57.064 56.7275 -66.0924 174.2836 179.7253 56.9054 -62.7186 -56.1002 -178.9202 61.4559 0.6544 -179.1634 179.4845 -0.3333 -155.817 -33.5811 80.7971 25.4068 147.6428 -97.9791 0.1692 -179.5083 178.9735 -0.7041 -179.5264 0.1276 0.2762 179.9301 -125.6212 55.992 112.8397 -65.5472 -2.3655 179.2477 0.0498 -179.8609 179.7221 -0.1886 -0.0468 179.8342 -179.7066 0.1744 -0.1134 180.0068 179.7972 -0.0827 -177.8202 1.9784 0.5145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:15,14,12,13,8,10,11,9,5,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.3,12.3/rA:31OOOCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1s6;s6;s3s4;s6;s7;s10;s11s12;s8;s14;s4;s5;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s2;s3;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.617542 0.000000 3.996445 3.002993 0.000000 2.346740 1.430149 2.436212 0.000000 1.452602 2.411791 3.791152 1.540188 0.000000 2.338620 5.952819 5.913217 4.659727 3.683155 0.000000 1.384592 4.812043 5.351379 3.663434 2.430762 1.418315 0.000000 2.738300 6.114227 5.363924 4.702563 4.186814 1.501789 2.543740 0.000000 2.823829 2.446549 1.428190 1.537371 2.554651 4.867681 4.142680 4.605464 0.000000 3.620712 7.192973 7.298138 5.964951 4.835755 1.395681 2.408248 2.524251 6.215291 0.000000 2.464975 5.217205 6.350954 4.357271 2.864961 2.463191 1.396705 3.836753 5.044438 2.809548 0.000000 4.157563 7.480433 8.069332 6.423067 5.073688 2.435348 2.777565 3.816728 6.857661 1.402571 2.427175 0.000000 3.710714 6.614749 7.658461 5.743392 4.264535 2.820489 2.405519 4.322224 6.359876 2.423072 1.401375 1.393715 0.000000 3.809634 7.055530 5.877749 5.648462 5.208156 2.493256 3.594256 1.501796 5.179322 3.090544 4.776679 4.401457 5.091876 0.000000 5.000039 8.079384 6.542411 6.660920 6.395073 3.686170 4.863668 2.496212 6.078730 4.108092 6.061588 5.465756 6.300758 1.331318 0.000000 2.660784 1.997753 2.581160 1.118462 2.209031 4.776808 3.949691 4.643979 2.198142 6.098857 4.762585 6.662833 6.095241 5.738297 6.630346 0.000000 2.090812 2.748778 4.209356 2.216285 1.102142 4.046089 2.743263 4.704216 2.839952 5.064873 2.858856 5.133624 4.202378 5.509594 6.759315 3.143262 0.000000 2.102593 2.691037 4.606852 2.195868 1.104621 4.013454 2.704320 4.692020 3.516675 5.015792 2.789170 5.067555 4.127133 5.883265 7.066020 2.516443 1.810424 0.000000 2.230399 5.222118 4.278992 3.793279 3.575623 2.162849 2.632171 1.117063 3.622195 3.443317 4.027619 4.597804 4.824156 2.137762 3.021606 3.684100 4.201147 4.189454 0.000000 3.466727 6.701050 5.951390 5.306830 4.867198 2.143598 3.239143 1.111948 5.352828 2.845542 4.445883 4.159990 4.802536 2.169544 2.675953 5.029104 5.529032 5.200981 1.764918 0.000000 3.407405 2.678406 2.073540 2.209631 2.940026 5.398767 4.585826 5.286226 1.103361 6.665528 5.303610 7.186667 6.597351 5.684054 6.631992 3.118010 2.802032 3.942610 4.407824 6.150705 0.000000 2.428933 3.407693 2.004183 2.198186 2.758409 4.088382 3.632890 3.650539 1.111741 5.436528 4.730316 6.229770 5.933855 4.098900 4.975959 2.649198 3.084137 3.776769 2.688612 4.452361 1.809248 0.000000 4.488500 8.099652 7.915993 6.809100 5.795336 2.151485 3.402129 2.727029 6.935404 1.091112 3.900625 2.162118 3.408834 2.950628 3.671565 6.868973 6.061080 6.017230 3.806028 2.806665 7.423167 6.057099 0.000000 2.767207 4.701891 6.305384 4.114102 2.578768 3.451777 2.173218 4.715836 4.972933 3.893648 1.084176 3.404409 2.154299 5.678142 6.980926 4.629695 2.390878 2.313588 4.714749 5.344542 5.119334 4.895765 4.984686 0.000000 5.244529 8.545120 9.142725 7.507545 6.141796 3.414336 3.865127 4.681662 7.932259 2.158474 3.413037 1.087569 2.156836 5.106023 6.038953 7.737698 6.159905 6.090269 5.557544 4.914197 8.236533 7.282194 2.481315 4.301431 0.000000 4.609843 7.160025 8.490954 6.452181 4.924872 3.910001 3.393001 5.411733 7.156177 3.411616 2.155595 2.157324 1.089516 6.148144 7.351194 6.853859 4.737521 4.655358 5.892530 5.869722 7.305820 6.829346 4.308947 2.470837 2.488365 0.000000 3.840215 7.030573 5.977426 5.688559 5.129506 2.652561 3.543238 2.195232 5.123957 3.143117 4.565938 4.253416 4.848823 1.091956 2.121026 5.985108 5.209209 5.887171 2.714185 3.088973 5.423934 4.074675 3.148659 5.420035 4.943230 5.842651 0.000000 3.948373 0.979051 3.351938 2.009272 2.663560 6.255596 5.053697 6.515911 2.640141 7.444496 5.322754 7.639973 6.700442 7.330500 8.406257 2.853034 2.589726 3.058645 5.675372 7.218594 2.452316 3.631970 8.383062 4.714253 8.685998 7.171015 7.160515 0.000000 4.560716 2.648427 0.984394 2.575669 4.066866 6.642033 5.939327 6.199380 1.992582 8.024272 6.815348 8.703460 8.173095 6.805789 7.500652 2.690116 4.464623 4.748596 5.112212 6.751381 2.418718 2.846779 8.703029 6.629254 9.787580 8.936534 6.894689 3.004124 0.000000 5.859477 8.851217 7.147780 7.456853 7.214199 4.562393 5.712653 3.494669 6.720113 4.857712 6.850141 6.146767 7.023203 2.123854 1.080019 7.505952 7.472634 7.953249 3.979238 3.747472 7.160245 5.609308 4.342475 7.762558 6.629605 8.036872 2.497901 9.105631 8.126217 0.000000 5.387219 8.369679 6.770159 6.946422 6.786035 4.114247 5.316090 2.786559 6.460615 4.548215 6.558360 5.945722 6.811188 2.132550 1.079703 6.741053 7.295207 7.369496 3.234541 2.539226 7.146030 5.395268 4.043133 7.480731 6.502509 7.875606 3.103280 8.805094 7.701923 1.799046 0.000000 0.7512196 0.3544889 0.2484616 -9.96134 -9.94565 -9.90748 -9.90459 -9.90401 -9.89861 -9.89822 -9.89595 -9.89335 -9.87937 -0.98871 -0.96620 -0.93486 -0.78626 -0.72878 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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 1.13227 0.85938 0.93991 0.90210 0.99811 1.14634 1.31047 0.18581 0.34298 0.46334 1.13229 0.85953 0.94343 0.89596 1.19208 1.15307 1.11908 0.42414 0.37366 0.33116 1.13230 0.85954 0.94500 0.89099 1.03201 1.14051 1.28716 0.24774 0.40506 0.48100 1.17444 0.81399 0.74703 0.55119 0.78618 0.81197 0.95406 0.04868 0.05036 0.22919 1.17440 0.81407 0.74861 0.63005 0.81343 0.81805 0.96631 0.06241 0.10996 0.18516 1.17433 0.81391 0.75279 0.39916 0.92226 0.89861 0.79034 -0.12713 -0.12914 0.21725 1.17440 0.81383 0.77372 0.31432 0.76723 0.96639 0.82425 -0.01109 -0.01998 0.19341 1.17418 0.81416 0.72184 0.70170 0.94116 0.87461 0.89530 0.23594 0.11326 0.13218 1.17438 0.81424 0.74658 0.58686 0.83710 0.88171 0.88649 0.15411 0.15539 0.09536 1.17436 0.81400 0.75322 0.53242 0.92685 0.93746 0.76466 0.07451 0.13782 0.23321 1.17427 0.81410 0.74697 0.50947 0.93256 0.91723 0.81254 0.03937 0.13712 0.28020 1.17435 0.81415 0.75207 0.51420 0.93944 0.91305 0.78072 0.15336 -0.03063 0.24433 1.17438 0.81410 0.75319 0.53162 0.91491 0.93995 0.76625 0.01177 0.09957 0.23885 1.17448 0.81412 0.76473 0.42424 0.74473 0.93156 0.90774 0.22435 -0.02339 0.05508 1.17439 0.81428 0.75341 0.58039 0.76793 0.93762 0.93769 0.28154 0.12061 0.24872 0.50712 0.23649 0.51647 0.28790 0.51330 0.24952 0.50176 0.24487 0.50716 0.27148 0.51772 0.30350 0.50839 0.24217 0.51756 0.23274 0.52095 0.22726 0.51961 0.25082 0.51911 0.25301 0.51745 0.24562 0.49349 0.17453 0.48926 0.16475 0.52035 0.26168 0.52059 0.25580 0.1330 2.7779 1.4685 3.1450 -88.4436 -86.5964 -90.6291 -8.5187 -5.8809 5.6727 0.1128 1.9600 -2.0728 -8.5187 -5.8809 5.6727 21.4065 20.8287 -20.7226 28.3201 37.1210 20.1841 -0.8666 -7.0215 3.5358 -14.9096 -3236.7629 -1788.9807 -221.7681 95.6346 -192.0801 125.4058 111.1169 -129.3767 68.4442 -955.1765 -648.9931 -349.0738 122.8172 -73.8101 43.8111 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:15,14,12,13,8,10,11,9,5,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.3,12.3/rA:31OOOCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1s6;s6;s3s4;s6;s7;s10;s11s12;s8;s14;s4;s5;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s2;s3;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.725165 0.000000 4.277609 2.863101 0.000000 2.411557 1.484997 2.464011 0.000000 1.465863 2.464941 3.852089 1.535017 0.000000 2.396813 6.115498 6.375458 4.796783 3.742446 0.000000 1.413556 4.918541 5.655321 3.743361 2.466919 1.425295 0.000000 2.793797 6.330700 5.954281 4.876179 4.257767 1.527972 2.559502 0.000000 2.952983 2.467261 1.461695 1.537139 2.579145 5.081900 4.281470 4.868944 0.000000 3.688358 7.337891 7.758591 6.097761 4.895087 1.412947 2.429018 2.575045 6.429380 0.000000 2.489932 5.251799 6.536070 4.388467 2.880351 2.476394 1.414318 3.869463 5.127859 2.819396 0.000000 4.230489 7.580548 8.435965 6.527675 5.129490 2.469485 2.818890 3.880320 7.035025 1.415200 2.447915 0.000000 3.762621 6.654308 7.896596 5.796308 4.294147 2.853148 2.443204 4.380859 6.473814 2.441680 1.414181 1.410129 0.000000 4.232121 7.737087 7.055514 6.270028 5.686243 2.557560 3.841267 1.514710 6.044670 2.966282 5.004687 4.364961 5.209730 0.000000 5.335408 8.744957 7.918128 7.265945 6.793901 3.678420 4.995788 2.549552 7.053680 3.908257 6.152432 5.300910 6.273140 1.356581 0.000000 2.686661 2.046222 2.683296 1.102145 2.178367 4.919497 4.024661 4.813065 2.168951 6.250740 4.804585 6.792060 6.171364 6.233855 7.069849 0.000000 2.122977 2.761527 4.186192 2.192174 1.113928 4.086694 2.767099 4.770698 2.846090 5.095272 2.846544 5.153198 4.193813 6.078571 7.296056 3.106002 0.000000 2.128535 2.679031 4.634408 2.172394 1.107882 4.103324 2.774198 4.787412 3.522691 5.106597 2.838033 5.154733 4.186463 6.264848 7.299620 2.493489 1.807390 0.000000 2.410019 5.635943 4.957213 4.160210 3.780804 2.148964 2.676826 1.108032 3.909089 3.400172 4.065481 4.578904 4.837991 2.153868 3.212584 4.180378 4.259777 4.511573 0.000000 3.053017 6.354357 6.037723 4.920916 4.443170 2.165005 3.002834 1.108497 5.096141 3.143893 4.293185 4.393446 4.851768 2.156500 2.668881 4.612203 5.166418 4.807804 1.763887 0.000000 3.319116 2.766280 2.136023 2.180260 2.811123 5.331950 4.459313 5.303583 1.116009 6.579280 5.118178 7.056665 6.418076 6.390888 7.514912 3.091068 2.620446 3.815957 4.344626 5.722317 0.000000 2.656421 3.426594 2.064161 2.182131 2.865727 4.437683 3.916228 3.986534 1.101084 5.809704 4.991821 6.594710 6.246077 5.061724 6.031039 2.522265 3.240944 3.864309 2.957202 4.254009 1.800778 0.000000 4.555082 8.264575 8.439837 6.957126 5.858124 2.160467 3.419823 2.766583 7.172228 1.095965 3.915343 2.180596 3.435812 2.599150 3.280185 7.037261 6.097966 6.111027 3.727633 3.288170 7.362228 6.437672 0.000000 2.768132 4.664892 6.353356 4.083212 2.560205 3.470768 2.189801 4.748417 4.985433 3.913450 1.094098 3.434391 2.171937 5.974340 7.138509 4.610021 2.346550 2.319401 4.776391 5.107458 4.894641 5.087939 5.009398 0.000000 5.325166 8.643184 9.522292 7.616864 6.202560 3.456188 3.913905 4.754814 8.117228 2.180908 3.441986 1.095038 2.178601 4.995593 5.790618 7.876693 6.181873 6.181363 5.530025 5.247273 8.107050 7.661952 2.512407 4.339671 0.000000 4.656686 7.153554 8.657303 6.475400 4.942011 3.948758 3.434054 5.476409 7.235752 3.438838 2.173541 2.179798 1.095623 6.276420 7.322442 6.905425 4.712721 4.697893 5.910704 5.924685 7.096594 7.121339 4.347199 2.490542 2.516905 0.000000 4.575640 8.054725 7.331028 6.621675 5.966967 2.873286 4.085397 2.225335 6.256601 3.075636 5.114941 4.346365 5.216073 1.101310 2.123635 6.754681 6.165366 6.634799 2.605754 3.120272 6.418917 5.294363 2.693424 6.081510 4.897839 6.231436 0.000000 3.982855 0.993847 3.248557 2.037323 2.629656 6.311931 5.047750 6.662408 2.706389 7.461604 5.211527 7.589140 6.579170 8.021613 9.123632 2.882382 2.501282 2.931213 5.949363 6.833752 2.585544 3.721300 8.427500 4.523478 8.625538 6.989936 8.213415 0.000000 4.684218 2.341379 0.994269 2.490590 3.964201 6.938922 6.064774 6.662298 1.994165 8.303633 6.792047 8.863451 8.190242 7.855704 8.739381 2.725681 4.266851 4.584311 5.721099 6.696185 2.504909 2.862985 9.058646 6.457627 9.954299 8.865416 8.151080 2.746191 0.000000 6.326089 9.737418 8.774859 8.254955 7.783557 4.577691 5.931989 3.545755 7.937485 4.613241 7.029060 5.950055 7.030619 2.144915 1.095821 8.098879 8.216097 8.327736 4.132398 3.761755 8.336231 6.887874 3.823130 8.041724 6.299901 8.045202 2.468436 10.078868 9.634916 0.000000 5.459391 8.725235 7.953325 7.266060 6.883658 3.999035 5.227842 2.819394 7.185439 4.327640 6.411812 5.695784 6.602762 2.145404 1.097394 6.908274 7.530056 7.283762 3.511284 2.478674 7.786434 6.192398 3.778140 7.358111 6.215196 7.651349 3.112443 9.210468 8.732668 1.868086 0.000000 0.7840438 0.3070349 0.2273306 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= 178 178 178 178 178 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 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= 6770 LenP2D= 22224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.59D-04 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.304324111029 -691.375401139910 -0.071077028881 -691.563657364374 -0.188256224464 -691.580230591709 -0.016573227335 -691.588488617692 -0.008258025983 -691.590160093323 -0.001671475631 -691.590186190744 -0.000026097421 -691.590196149964 -0.000009959219 -691.590283579960 -0.000087429996 -691.590283757011 -0.000000177051 -691.590283809905 -0.000000052894 -691.590283880798 -0.000000070893 -691.590283890273 -0.000000009476 -691.590283890392 -0.000000000118 -691.590283890447 -0.000000000055 -691.590283890423 0.000000000023 -691.590283890 16 6.888950006068e+02 -3.555021356592e+03 1.204291972251e+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. 5.23272062e-02 1.09290938e+00 5.77768725e-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 -0.006149615 0.000464437 -0.001264011 -0.025610094 0.015749299 -0.013010383 -0.017556381 -0.017435659 -0.007657811 0.015053796 -0.001173130 0.003139133 -0.000652292 -0.011632313 -0.009597856 -0.001289385 0.005539252 -0.002617665 0.003541588 -0.013336399 -0.001053651 -0.013791111 -0.001416085 -0.012568726 0.015257200 -0.010653733 -0.005291900 0.006571666 -0.003767298 0.000635502 -0.001182997 0.005069451 0.000692400 0.011381161 -0.001499411 0.001279506 0.002497590 0.010782520 0.001771989 -0.000931303 0.014633025 -0.001761402 0.004957480 -0.023375202 0.004698376 0.005347410 -0.001717201 0.011717126 -0.003872703 0.004528721 0.004804494 -0.002964968 0.003064771 -0.000461324 0.007063987 0.002372266 0.001862313 0.000273812 -0.002234802 0.003859620 0.004172038 0.008776835 0.006161191 -0.001972153 0.008654187 0.000988927 0.001570890 -0.003400329 -0.000295321 -0.004282869 0.005105710 0.000313876 0.005179673 0.001100374 0.000660645 0.001730978 0.003868402 0.000705407 -0.000477676 -0.000947706 0.005954942 -0.000415133 0.004015903 0.010128073 -0.004213905 0.003816983 -0.001841530 0.000833584 -0.004531520 0.011958467 -0.000070270 -0.000421351 -0.013910406 0.025610094 0.007726323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -691.603684319284 -691.603918097270 -0.000233777987 -691.603917385821 0.000000711449 -691.603919116679 -0.000001730858 -691.604016019361 -0.000096902682 -691.604016208245 -0.000000188884 -691.604016203634 0.000000004611 -691.604016354532 -0.000000150898 -691.604016357742 -0.000000003210 -691.604016358044 -0.000000000301 -691.604016358121 -0.000000000077 -691.604016358113 0.000000000008 -691.604016358 12 6.881768088932e+02 -3.514961633654e+03 1.184584416527e+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 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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 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 1.13231 0.85938 0.94070 0.91260 0.99354 1.13541 1.30529 0.20877 0.33776 0.46082 1.13240 0.85944 0.94886 0.91797 1.20404 1.07291 1.14733 0.46188 0.31601 0.38103 1.13236 0.85948 0.94815 0.90471 1.00524 1.14103 1.28870 0.27383 0.39153 0.48819 1.17446 0.81399 0.74547 0.55656 0.79969 0.79023 0.95278 0.06463 0.05988 0.21548 1.17441 0.81412 0.74604 0.63208 0.82020 0.80659 0.96414 0.06056 0.11379 0.17840 1.17437 0.81394 0.75208 0.42478 0.91157 0.88917 0.78781 -0.14826 -0.10724 0.21740 1.17444 0.81386 0.77113 0.34932 0.75182 0.96101 0.82121 -0.01158 -0.03126 0.19401 1.17422 0.81417 0.72440 0.68545 0.91889 0.85939 0.91822 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H H H -0.286557 -0.441877 -0.433230 -0.173168 -0.310329 0.284389 0.206027 -0.570180 -0.296690 -0.355304 -0.351913 -0.254065 -0.245440 -0.040305 -0.594355 0.261233 0.186475 0.239665 0.233762 0.233067 0.167947 0.241819 0.252131 0.245509 0.227217 0.225814 0.228358 0.334438 0.349095 0.215394 0.221074 0.00000 5.23483457e-01 1.13132604e+00 4.31439416e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3306 2.8755 1.0966 3.3529 -97.6145 -82.6125 -92.3015 -10.9928 -2.4907 4.2095 -6.7716 8.2303 -1.4587 -10.9928 -2.4907 4.2095 93.8565 31.2626 -26.2620 21.3624 50.6862 14.5322 9.0985 -10.1966 0.7670 -19.4062 -4029.8967 -1878.5888 -240.6276 152.9290 -166.2731 266.4739 116.8695 -191.1913 83.4436 -944.8527 -739.5478 -372.0988 105.0820 -85.9548 112.4702 0 -691.6040164 5.335E-9 2.159E-5 -5.0345466,6.1190357,-1.0844891,-8.1728797,-1.8517737,3.1296742 C01 [X(C12H16O3)] 0.5234835 1.131326 0.4314394 @ 0.000025825 -0.000002584 0.000060834 -0.000006272 0.000017149 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-0.000008243 -0.000004737 -0.000008585 0.000002824 -0.000027688 -0.000013149 0.000012917 -0.000024460 -0.000004871 192.12659999999994 AuxInfo=1/0/N:15,14,12,13,8,10,11,9,5,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.3,12.3/rA:31OOOCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1s6;s6;s3s4;s6;s7;s10;s11s12;s8;s14;s4;s5;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s2;s3;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000198461 EM64L-G09RevD.01 3-Nov-2017 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:15,14,12,13,8,10,11,9,5,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.3,12.3/rA:31OOOCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1s6;s6;s3s4;s6;s7;s10;s11s12;s8;s14;s4;s5;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s2;s3;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22394.inp" -scrdir="/scratch/" chk=000198461-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000198461 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| 0.000119 0.000040 0.056798 0.017369 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.281158e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 950.5963904997 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:15,14,12,13,8,10,11,9,5,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.3,12.3/rA:31OOOCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1s6;s6;s3s4;s6;s7;s10;s11s12;s8;s14;s4;s5;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s2;s3;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.725164 0.000000 4.277609 2.863101 0.000000 2.411557 1.484997 2.464010 0.000000 1.465863 2.464942 3.852089 1.535018 0.000000 2.396814 6.115498 6.375459 4.796783 3.742447 0.000000 1.413556 4.918540 5.655321 3.743361 2.466919 1.425295 0.000000 2.793798 6.330700 5.954281 4.876179 4.257767 1.527972 2.559502 0.000000 2.952983 2.467261 1.461696 1.537138 2.579145 5.081901 4.281470 4.868944 0.000000 3.688358 7.337891 7.758591 6.097762 4.895086 1.412947 2.429019 2.575046 6.429380 0.000000 2.489931 5.251799 6.536070 4.388467 2.880350 2.476394 1.414318 3.869463 5.127858 2.819396 0.000000 4.230489 7.580547 8.435965 6.527675 5.129490 2.469485 2.818890 3.880320 7.035024 1.415199 2.447915 0.000000 3.762622 6.654307 7.896597 5.796309 4.294146 2.853149 2.443204 4.380860 6.473814 2.441680 1.414182 1.410129 0.000000 4.232122 7.737088 7.055514 6.270028 5.686243 2.557559 3.841267 1.514710 6.044671 2.966282 5.004687 4.364960 5.209730 0.000000 5.335408 8.744957 7.918129 7.265945 6.793901 3.678420 4.995788 2.549552 7.053681 3.908257 6.152432 5.300910 6.273140 1.356581 0.000000 2.686660 2.046222 2.683296 1.102144 2.178367 4.919497 4.024661 4.813065 2.168950 6.250740 4.804585 6.792060 6.171364 6.233855 7.069849 0.000000 2.122977 2.761527 4.186192 2.192174 1.113928 4.086694 2.767098 4.770698 2.846090 5.095272 2.846543 5.153197 4.193813 6.078570 7.296056 3.106002 0.000000 2.128534 2.679031 4.634408 2.172394 1.107881 4.103324 2.774197 4.787412 3.522691 5.106597 2.838032 5.154732 4.186463 6.264847 7.299619 2.493489 1.807390 0.000000 2.410019 5.635943 4.957213 4.160210 3.780804 2.148963 2.676826 1.108032 3.909089 3.400172 4.065481 4.578903 4.837991 2.153868 3.212584 4.180378 4.259777 4.511573 0.000000 3.053018 6.354357 6.037723 4.920916 4.443171 2.165005 3.002834 1.108497 5.096141 3.143894 4.293185 4.393446 4.851768 2.156500 2.668881 4.612203 5.166418 4.807803 1.763887 0.000000 3.319116 2.766279 2.136023 2.180259 2.811124 5.331950 4.459313 5.303584 1.116009 6.579280 5.118178 7.056665 6.418076 6.390888 7.514913 3.091067 2.620447 3.815957 4.344626 5.722317 0.000000 2.656421 3.426593 2.064161 2.182130 2.865727 4.437684 3.916228 3.986535 1.101084 5.809704 4.991821 6.594710 6.246077 5.061725 6.031040 2.522264 3.240944 3.864309 2.957202 4.254009 1.800777 0.000000 4.555082 8.264574 8.439837 6.957126 5.858123 2.160466 3.419823 2.766583 7.172227 1.095965 3.915343 2.180595 3.435812 2.599150 3.280186 7.037261 6.097965 6.111026 3.727632 3.288170 7.362229 6.437672 0.000000 2.768132 4.664892 6.353356 4.083212 2.560205 3.470769 2.189801 4.748417 4.985433 3.913450 1.094099 3.434392 2.171938 5.974340 7.138509 4.610021 2.346550 2.319401 4.776391 5.107459 4.894641 5.087940 5.009398 0.000000 5.325166 8.643184 9.522292 7.616864 6.202560 3.456188 3.913906 4.754814 8.117228 2.180908 3.441986 1.095038 2.178600 4.995592 5.790618 7.876693 6.181872 6.181362 5.530025 5.247273 8.107050 7.661952 2.512407 4.339671 0.000000 4.656686 7.153554 8.657304 6.475401 4.942011 3.948759 3.434054 5.476409 7.235753 3.438838 2.173542 2.179798 1.095623 6.276420 7.322442 6.905425 4.712720 4.697892 5.910704 5.924685 7.096595 7.121339 4.347198 2.490543 2.516905 0.000000 4.575641 8.054725 7.331029 6.621675 5.966967 2.873286 4.085398 2.225335 6.256601 3.075636 5.114942 4.346365 5.216073 1.101310 2.123634 6.754681 6.165366 6.634799 2.605754 3.120272 6.418917 5.294364 2.693425 6.081511 4.897839 6.231436 0.000000 3.982855 0.993848 3.248556 2.037323 2.629656 6.311931 5.047750 6.662409 2.706389 7.461604 5.211527 7.589140 6.579171 8.021613 9.123633 2.882382 2.501282 2.931214 5.949364 6.833752 2.585544 3.721300 8.427500 4.523479 8.625539 6.989937 8.213415 0.000000 4.684217 2.341379 0.994268 2.490589 3.964202 6.938922 6.064774 6.662298 1.994165 8.303632 6.792046 8.863451 8.190242 7.855704 8.739381 2.725680 4.266851 4.584311 5.721099 6.696184 2.504908 2.862985 9.058645 6.457627 9.954299 8.865416 8.151080 2.746191 0.000000 6.326089 9.737418 8.774859 8.254955 7.783557 4.577691 5.931989 3.545755 7.937486 4.613241 7.029060 5.950054 7.030619 2.144914 1.095821 8.098879 8.216097 8.327735 4.132398 3.761755 8.336232 6.887875 3.823130 8.041724 6.299901 8.045202 2.468435 10.078868 9.634916 0.000000 5.459392 8.725236 7.953326 7.266061 6.883659 3.999035 5.227843 2.819394 7.185440 4.327641 6.411812 5.695784 6.602763 2.145404 1.097394 6.908274 7.530057 7.283762 3.511284 2.478675 7.786435 6.192399 3.778140 7.358112 6.215196 7.651349 3.112443 9.210469 8.732669 1.868086 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:15,14,12,13,8,10,11,9,5,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.3,12.3/rA:31OOOCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1s6;s6;s3s4;s6;s7;s10;s11s12;s8;s14;s4;s5;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s2;s3;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7840438 0.3070349 0.2273306 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= 6770 LenP2D= 22224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.59D-04 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.341052601916 -691.400337945329 -0.059285343413 -691.573693483608 -0.173355538280 -691.591540606653 -0.017847123044 -691.602158284871 -0.010617678219 -691.603965977206 -0.001807692335 -691.604002572243 -0.000036595037 -691.604012930878 -0.000010358635 -691.604010046577 0.000002884301 -691.604010198513 -0.000000151937 -691.604010349174 -0.000000150661 -691.604010489098 -0.000000139924 -691.604010505615 -0.000000016517 -691.604010506046 -0.000000000431 -691.604010506168 -0.000000000122 -691.604010506179 -0.000000000010 -691.604010506184 -0.000000000005 -691.604010506 17 6.881768791275e+02 -3.514961727386e+03 1.184584447252e+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= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742804. 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= 2.60D+02 8.84D+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= 7.25D+01 1.57D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 2.31D-01 4.34D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 5.18D-05 6.62D-04. 54 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 6.73D-09 7.30D-06. 4 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 7.60D-13 8.79D-08. 2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 4.04D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 432 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.705 -8.419 160.251 -2.098 -10.855 86.490 290.563 -15.767 282.520 -4.578 -29.633 144.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1465.900S Fri Nov 3 14:40:43 2017 -18.80285 -18.78830 -18.75636 -9.97181 -9.97007 -9.96789 -9.94895 -9.91724 -9.91101 -9.91010 -9.90699 -9.90438 -9.90283 -9.90275 -9.89218 -0.97941 -0.95628 -0.92154 -0.78239 -0.72647 -0.72009 -0.67905 -0.66962 -0.63071 -0.61337 -0.57359 -0.54515 -0.53505 -0.49706 -0.48911 -0.47431 -0.45152 -0.43829 -0.42789 -0.41990 -0.40873 -0.40356 -0.39264 -0.38920 -0.38082 -0.36895 -0.35521 -0.34263 -0.33031 -0.32515 -0.31521 -0.30445 -0.29704 -0.29077 -0.28481 -0.27522 -0.25404 -0.23091 -0.22100 -0.21791 -0.19822 -0.03922 -0.03197 -0.02142 -0.00207 0.04677 0.06179 0.08672 0.09560 0.10348 0.10802 0.11185 0.11703 0.12227 0.12625 0.13117 0.13415 0.14220 0.14746 0.15259 0.16245 0.16691 0.17585 0.17728 0.18950 0.19752 0.21042 0.21847 0.23143 0.23884 0.24518 0.25388 0.25699 0.27967 0.28084 0.28717 0.29552 0.30544 0.31179 0.31922 0.32584 0.32885 0.34265 0.34948 0.35726 0.36384 0.37044 0.37806 0.38099 0.38548 0.39083 0.40513 0.41059 0.41240 0.41933 0.42545 0.43910 0.45654 0.46610 0.47395 0.49665 0.50547 0.52858 0.54219 0.56384 0.57965 0.59969 0.61689 0.62025 0.64548 0.66056 0.66636 0.69263 0.71881 0.73325 0.74429 0.77631 0.79426 0.82554 0.84023 0.85784 0.86655 0.88883 0.90301 0.91272 0.93530 0.94073 0.97574 0.98639 0.99648 1.01137 1.01571 1.03565 1.05682 1.06557 1.09115 1.14235 1.15316 1.15538 1.17440 1.19652 1.20608 1.25904 1.28752 1.30850 1.32355 1.34567 1.39818 1.46898 1.60368 1.66393 1.79990 22.29301 22.43930 22.44331 22.53686 22.55742 22.58086 22.61186 22.64677 22.66603 22.68988 22.71093 22.78380 41.45405 41.49494 41.55803 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 -0.286545 -0.441899 -0.433228 -0.173071 -0.310500 0.284557 0.206002 -0.570147 -0.296670 -0.355392 -0.351919 -0.254076 -0.245425 -0.040320 -0.594327 0.261228 0.186505 0.239698 0.233755 0.233021 0.167933 0.241817 0.252151 0.245510 0.227224 0.225800 0.228349 0.334417 0.349097 0.215394 0.221060 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 -0.286545 -0.107482 -0.084131 0.088157 0.115703 0.284557 0.206002 -0.103371 0.113081 -0.103241 -0.106409 -0.026852 -0.019625 0.188029 -0.157873 0.00000 -2.05438020e-01 -1.22047621e+00 4.56661013e-01 1.75705216e+02 -8.41891482e+00 1.60251255e+02 -2.09798678e+00 -1.08549887e+01 8.64904878e+01 -6.7807 -0.0003 0.0003 0.0006 5.5523 9.1992 26.5760 39.3504 47.6603 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 26.1272 39.2538 47.6349 58.3967 82.1516 113.2487 128.0245 154.0719 192.8375 215.2609 244.4682 251.4393 291.2678 344.5765 361.0415 393.4575 441.6407 449.3401 486.6776 505.7188 526.8152 538.2235 546.6864 601.8856 649.8808 714.8774 758.7306 779.8313 814.4031 821.3170 848.4375 902.4068 916.9475 937.7720 943.2437 950.4331 978.6958 991.0258 991.8542 1017.6947 1018.9930 1046.8861 1075.1770 1095.5867 1119.8120 1125.8444 1154.0198 1173.3868 1180.3953 1188.3824 1214.2239 1224.4793 1248.3095 1272.2177 1288.4748 1300.3812 1304.6542 1334.2897 1358.9965 1374.8984 1387.7689 1391.7101 1425.7389 1435.0640 1453.7882 1467.4684 1472.7500 1488.5797 1594.8516 1607.0231 1658.9494 2911.3567 2930.5276 2973.9873 3018.5527 3019.7666 3080.4197 3082.0720 3093.9931 3098.1876 3128.3106 3137.7893 3153.5654 3167.4594 3195.7707 3512.4375 3518.9819 4.1603 4.2378 3.3584 3.9392 3.2560 3.2942 3.8156 3.1562 3.9229 3.1105 4.1454 3.9427 3.5511 1.9005 1.6644 2.3877 2.4753 2.8179 1.8265 1.4362 3.8059 3.5559 2.7157 5.8810 2.2293 2.6626 1.4548 4.3930 3.5021 3.1950 1.3847 1.5238 1.7211 1.7688 1.3785 1.5592 1.3140 3.9894 3.5427 1.2907 2.1407 2.1210 2.1984 2.4499 1.7422 1.7704 1.3507 1.1278 1.6924 1.1465 1.4238 2.6359 1.4194 1.5934 1.2540 1.2341 1.4481 1.2982 1.2440 1.4426 1.3881 3.7498 1.2600 1.8534 1.1787 1.0923 1.3029 1.8333 6.9265 6.4205 4.7553 1.0716 1.0616 1.0599 1.0989 1.0981 1.0695 1.0864 1.0837 1.0916 1.0850 1.0900 1.0935 1.1002 1.1144 1.0652 1.0657 0.0017 0.0038 0.0045 0.0079 0.0129 0.0249 0.0368 0.0441 0.0859 0.0849 0.1460 0.1469 0.1775 0.1329 0.1278 0.2178 0.2845 0.3352 0.2549 0.2164 0.6223 0.6069 0.4782 1.2553 0.5547 0.8017 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