Gaussian 09 GINC-KIMIK2075 CBGUSER 000287161 EM64L-G09RevD.01 15-Apr-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 148.1171 0 1 AuxInfo=1/0/N:11,12,10,9,8,7,3,6,5,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26OCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s2;s2;s3s4;s1;s4;s5;s7;s8s9;s6;s6;s2;s3;s3;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7842.inp" -scrdir="/scratch/" chk=000287161.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287161 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 16 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 15.9949146 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 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 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 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 2 6 3 4 13 5 14 15 5 7 8 11 12 16 9 17 10 18 10 19 20 21 22 23 24 25 26 1.4202 1.4593 1.5875 1.5193 1.0983 1.508 1.0921 1.0966 1.4325 1.3669 1.369 1.5242 1.526 1.1116 1.4217 1.0852 1.4211 1.0838 1.39 1.0884 1.0893 1.0934 1.0981 1.0984 1.0949 1.0943 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 5 5 14 2 2 5 3 3 4 1 1 1 11 11 12 4 4 9 5 5 10 7 7 10 8 8 9 6 6 6 21 21 22 6 6 6 24 24 25 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 3 4 13 4 13 13 5 14 15 14 15 15 5 7 7 4 8 8 11 12 16 12 16 16 9 17 17 10 18 18 10 19 19 9 20 20 21 22 23 22 23 23 24 25 26 25 26 26 115.4897 113.9169 109.6654 111.7404 87.2194 115.4579 116.7315 86.8838 115.5997 113.4971 116.0993 114.5676 108.9684 92.2886 145.2187 122.4917 93.5593 144.4137 122.0261 102.3355 109.6986 108.3991 113.0324 111.5669 111.3422 115.793 123.1578 121.0482 115.8498 123.2784 120.8703 121.7863 118.4768 119.7366 122.0434 118.3363 119.6197 111.7778 110.7163 111.0711 108.5419 108.2444 106.2876 111.5866 112.1299 110.6174 107.6654 107.4696 107.1404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 2 2 2 1 1 1 4 4 4 13 13 13 1 1 3 3 13 13 2 2 14 14 15 15 2 2 7 7 2 2 5 5 3 3 4 4 1 1 1 12 12 12 16 16 16 1 1 1 11 11 11 16 16 16 4 4 17 17 5 5 18 18 7 7 19 19 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 2 2 2 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 3 4 13 11 12 16 5 14 15 5 14 15 5 14 15 5 7 5 7 5 7 4 8 4 8 4 8 3 8 3 8 9 17 9 17 10 18 10 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 10 19 10 19 9 20 9 20 8 20 8 20 -84.9225 179.2154 48.1625 164.1942 -75.5616 46.2061 -111.8927 130.5618 3.5978 -1.5869 -119.1324 113.9036 116.8146 -0.7309 -127.6948 116.1052 -64.3121 1.6695 -178.7478 -115.5495 64.0332 1.6844 -178.7073 118.7612 -61.6305 -112.7814 66.8269 -1.7589 178.51 178.5234 -1.2078 -178.481 1.885 1.0246 -178.6094 -178.9831 0.5913 0.5558 -179.8698 -178.2159 -57.0709 60.7718 63.8861 -174.9689 -57.1262 -62.5036 58.6414 176.4841 -165.6188 73.504 -46.0287 -52.1167 -172.994 67.4733 74.3926 -46.4847 -166.0174 -0.3123 179.8699 179.33 -0.4878 0.1498 179.8749 -179.4357 0.2894 -0.2781 -179.9997 179.5375 -0.1841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4766 LenP2D= 16434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 7.19D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00386 0.00700 0.00957 0.01276 0.01342 0.01416 0.01934 0.02024 0.02034 0.02168 0.02271 0.02280 0.03878 0.04482 0.04822 0.04972 0.05097 0.05488 0.05610 0.05685 0.05781 0.05822 0.06850 0.07350 0.07890 0.08103 0.10012 0.14432 0.15910 0.15998 0.16000 0.16000 0.16001 0.16012 0.16062 0.16155 0.16473 0.17540 0.19723 0.22001 0.22453 0.22707 0.23803 0.24575 0.26475 0.28377 0.29918 0.30775 0.31476 0.32481 0.33849 0.33896 0.33928 0.34039 0.34152 0.34245 0.34472 0.34588 0.34718 0.34931 0.35065 0.35433 0.35498 0.35921 0.38141 0.38447 0.40219 0.43614 0.45596 0.49443 0.50423 RFO step: Lambda=-9.98741564D-08. 1 2 3 0.00120870 0.00000116 0.00000000 0.00000163 0.00000125 0.00000125 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 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 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 2.74623 2.81138 3.04267 2.89366 2.09858 2.90591 2.08728 2.08747 2.67503 2.64893 2.65163 2.89760 2.91350 2.10392 2.68930 2.06890 2.69036 2.07003 2.68438 2.07176 2.07225 2.08847 2.08487 2.08732 2.08983 2.08808 2.08729 1.99654 2.04768 1.98648 1.93946 1.51457 1.95654 1.98614 1.49861 2.03199 1.95339 2.04550 1.99120 1.91434 1.62881 2.51075 2.14325 1.63783 2.51534 2.12997 1.83374 1.94630 1.89285 1.96378 1.91223 1.91246 2.01922 2.14801 2.11595 2.02289 2.14955 2.11066 2.12370 2.08598 2.07351 2.12697 2.08381 2.07238 1.93263 1.92774 1.91984 1.90021 1.89541 1.88706 1.92419 1.95656 1.91984 1.87780 1.89322 1.89055 -1.33060 -3.06098 0.95253 2.85298 -1.29798 0.80940 -2.06499 2.15153 -0.06956 -0.05394 -2.12061 1.94149 1.94297 -0.12370 -2.34479 2.12737 -1.04664 0.05855 -3.11546 -1.90966 1.19951 0.05839 -3.09370 2.11224 -1.03985 -1.89969 1.23140 -0.06135 3.08750 3.10299 -0.03134 -3.08757 0.05845 0.01552 -3.12165 -3.10558 0.02132 0.02365 -3.13263 -3.12151 -1.01518 1.06651 1.04084 -3.13602 -1.05432 -1.09120 1.01513 3.09683 -3.11307 1.07865 -1.02598 -1.05766 3.13406 1.02943 1.07424 -1.01722 -3.12185 0.00524 -3.13832 -3.14068 -0.00106 -0.00303 3.13062 -3.13029 0.00336 -0.01152 3.13797 3.13203 -0.00166 -0.00007 0.00000 0.00000 0.00005 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00004 0.00003 0.00000 0.00003 0.00002 0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00008 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00002 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 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 -0.00025 0.00001 -0.00005 0.00017 0.00007 -0.00006 0.00002 0.00006 0.00000 -0.00010 -0.00008 0.00000 0.00000 0.00000 0.00005 0.00002 0.00002 0.00003 -0.00011 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00004 0.00004 0.00027 0.00022 0.00019 0.00021 -0.00006 -0.00022 -0.00041 0.00006 0.00019 -0.00013 0.00019 -0.00022 -0.00007 -0.00003 0.00005 -0.00003 0.00000 -0.00003 0.00003 0.00007 -0.00002 0.00004 0.00006 0.00001 -0.00015 0.00001 0.00010 -0.00011 0.00000 0.00011 -0.00011 0.00002 -0.00015 0.00013 -0.00002 -0.00012 0.00014 0.00003 0.00008 -0.00014 0.00001 0.00002 -0.00001 0.00016 -0.00013 0.00000 -0.00004 0.00005 -0.00003 0.00038 0.00024 0.00046 -0.00024 -0.00013 -0.00030 -0.00040 -0.00069 -0.00063 -0.00019 -0.00047 -0.00041 -0.00069 -0.00098 -0.00092 0.00044 0.00014 0.00020 -0.00010 0.00053 0.00023 0.00020 0.00033 0.00049 0.00061 0.00035 0.00047 -0.00021 -0.00030 -0.00001 -0.00009 0.00035 0.00037 0.00000 0.00002 -0.00006 -0.00006 0.00009 0.00009 -0.00148 -0.00139 -0.00143 -0.00154 -0.00145 -0.00149 -0.00139 -0.00131 -0.00135 -0.00032 -0.00029 -0.00016 -0.00021 -0.00017 -0.00005 -0.00026 -0.00023 -0.00010 0.00009 0.00001 0.00007 -0.00001 0.00000 -0.00005 0.00000 -0.00005 -0.00009 -0.00004 -0.00001 0.00004 -0.00017 -0.00005 0.00003 0.00009 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00013 0.00008 -0.00001 0.00006 0.00004 0.00008 -0.00002 0.00012 -0.00001 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00042 0.00011 0.00031 0.00007 0.00005 -0.00025 -0.00030 -0.00006 0.00011 -0.00014 0.00010 0.00003 -0.00004 -0.00008 0.00005 0.00003 0.00009 -0.00005 -0.00004 -0.00011 -0.00020 -0.00014 0.00008 0.00020 0.00016 0.00001 0.00016 -0.00017 0.00004 0.00007 -0.00010 -0.00002 -0.00008 0.00010 -0.00001 -0.00005 0.00006 -0.00017 0.00016 -0.00010 0.00005 0.00001 0.00005 -0.00024 0.00002 -0.00005 0.00009 0.00005 0.00014 -0.00041 -0.00071 -0.00062 -0.00021 -0.00030 -0.00032 -0.00044 -0.00054 -0.00045 -0.00004 -0.00015 -0.00006 -0.00038 -0.00049 -0.00040 0.00024 -0.00004 0.00005 -0.00024 0.00034 0.00006 0.00005 0.00033 0.00016 0.00044 0.00023 0.00052 -0.00005 -0.00025 0.00015 -0.00005 0.00043 0.00028 0.00009 -0.00006 -0.00027 -0.00027 0.00006 0.00006 -0.00120 -0.00114 -0.00104 -0.00092 -0.00086 -0.00076 -0.00133 -0.00127 -0.00117 -0.00022 -0.00019 -0.00035 -0.00045 -0.00042 -0.00058 -0.00002 0.00001 -0.00015 -0.00015 -0.00003 -0.00001 0.00012 -0.00013 0.00007 -0.00013 0.00007 0.00018 -0.00001 0.00006 -0.00014 -0.00042 -0.00003 -0.00001 0.00026 0.00009 -0.00003 0.00004 0.00006 -0.00001 0.00003 0.00001 -0.00001 0.00007 0.00004 0.00013 0.00000 0.00014 0.00001 -0.00007 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00004 0.00003 -0.00015 0.00032 0.00049 0.00028 -0.00001 -0.00048 -0.00072 0.00000 0.00029 -0.00028 0.00030 -0.00019 -0.00011 -0.00011 0.00010 0.00000 0.00009 -0.00008 -0.00002 -0.00004 -0.00022 -0.00011 0.00014 0.00021 0.00002 0.00002 0.00026 -0.00028 0.00004 0.00018 -0.00022 -0.00001 -0.00023 0.00024 -0.00003 -0.00017 0.00021 -0.00014 0.00024 -0.00023 0.00006 0.00003 0.00004 -0.00008 -0.00011 -0.00005 0.00005 0.00009 0.00012 -0.00003 -0.00048 -0.00015 -0.00045 -0.00043 -0.00062 -0.00084 -0.00123 -0.00108 -0.00023 -0.00062 -0.00047 -0.00108 -0.00147 -0.00131 0.00068 0.00010 0.00025 -0.00033 0.00087 0.00029 0.00025 0.00066 0.00064 0.00105 0.00058 0.00099 -0.00026 -0.00054 0.00014 -0.00014 0.00078 0.00065 0.00009 -0.00004 -0.00033 -0.00033 0.00015 0.00015 -0.00267 -0.00253 -0.00247 -0.00246 -0.00231 -0.00225 -0.00272 -0.00258 -0.00252 -0.00055 -0.00048 -0.00051 -0.00066 -0.00059 -0.00063 -0.00028 -0.00021 -0.00025 -0.00006 -0.00002 0.00006 0.00011 -0.00013 0.00002 -0.00014 0.00001 0.00009 -0.00005 0.00005 -0.00010 2.74581 2.81135 3.04266 2.89392 2.09866 2.90588 2.08732 2.08753 2.67502 2.64895 2.65163 2.89758 2.91357 2.10396 2.68943 2.06891 2.69050 2.07005 2.68431 2.07179 2.07226 2.08848 2.08486 2.08734 2.08981 2.08812 2.08732 1.99639 2.04800 1.98697 1.93974 1.51456 1.95606 1.98542 1.49861 2.03228 1.95311 2.04580 1.99101 1.91424 1.62870 2.51085 2.14325 1.63792 2.51527 2.12996 1.83370 1.94608 1.89275 1.96392 1.91244 1.91248 2.01924 2.14827 2.11567 2.02292 2.14973 2.11044 2.12369 2.08575 2.07374 2.12693 2.08364 2.07259 1.93248 1.92798 1.91961 1.90028 1.89544 1.88711 1.92411 1.95645 1.91979 1.87785 1.89331 1.89066 -1.33063 -3.06146 0.95238 2.85253 -1.29841 0.80878 -2.06583 2.15030 -0.07064 -0.05417 -2.12123 1.94102 1.94190 -0.12516 -2.34610 2.12806 -1.04653 0.05880 -3.11579 -1.90879 1.19980 0.05865 -3.09304 2.11289 -1.03880 -1.89911 1.23239 -0.06161 3.08696 3.10313 -0.03148 -3.08679 0.05910 0.01561 -3.12169 -3.10591 0.02099 0.02381 -3.13248 -3.12419 -1.01771 1.06404 1.03838 -3.13833 -1.05658 -1.09392 1.01256 3.09431 -3.11361 1.07818 -1.02649 -1.05832 3.13347 1.02881 1.07396 -1.01744 -3.12210 0.00518 -3.13834 -3.14062 -0.00095 -0.00316 3.13063 -3.13042 0.00337 -0.01142 3.13792 3.13208 -0.00176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000016 0.005008 0.001209 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.171932e-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 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 2 6 3 4 13 5 14 15 5 7 8 11 12 16 9 17 10 18 10 19 20 21 22 23 24 25 26 1.4532 1.4877 1.6101 1.5313 1.1105 1.5377 1.1045 1.1046 1.4156 1.4018 1.4032 1.5333 1.5418 1.1133 1.4231 1.0948 1.4237 1.0954 1.4205 1.0963 1.0966 1.1052 1.1033 1.1046 1.1059 1.105 1.1045 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 2 5 5 14 2 2 5 3 3 4 1 1 1 11 11 12 4 4 9 5 5 10 7 7 10 8 8 9 6 6 6 21 21 22 6 6 6 24 24 25 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 3 4 13 4 13 13 5 14 15 14 15 15 5 7 7 4 8 8 11 12 16 12 16 16 9 17 17 10 18 18 10 19 19 9 20 20 21 22 23 22 23 23 24 25 26 25 26 26 114.3935 117.3237 113.8168 111.1228 86.7783 112.1013 113.7974 85.8639 116.4244 111.9211 117.1985 114.0874 109.6839 93.3242 143.8554 122.7993 93.8407 144.1185 122.0386 105.0657 111.5146 108.4526 112.5164 109.5625 109.5759 115.693 123.0717 121.2348 115.9028 123.16 120.9318 121.6788 119.5178 118.8033 121.8662 119.3935 118.7388 110.7314 110.4512 109.9987 108.8741 108.5991 108.1208 110.248 112.1028 109.9989 107.5897 108.4733 108.3203 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 2 2 2 1 1 1 4 4 4 13 13 13 1 1 3 3 13 13 2 2 14 14 15 15 2 2 7 7 2 2 5 5 3 3 4 4 1 1 1 12 12 12 16 16 16 1 1 1 11 11 11 16 16 16 4 4 17 17 5 5 18 18 7 7 19 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 2 2 2 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 3 4 13 11 12 16 5 14 15 5 14 15 5 14 15 5 7 5 7 5 7 4 8 4 8 4 8 3 8 3 8 9 17 9 17 10 18 10 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 10 19 10 19 9 20 9 20 8 20 8 -76.2376 -175.3813 54.576 163.4639 -74.3688 46.3754 -118.3149 123.2738 -3.9853 -3.0906 -121.5019 111.239 111.324 -7.0873 -134.3464 121.8894 -59.9679 3.3546 -178.5027 -109.4156 68.7271 3.3457 -177.2558 121.0226 -59.579 -108.8441 70.5543 -3.515 176.9009 177.7881 -1.7959 -176.9046 3.3488 0.8894 -178.8572 -177.9367 1.2217 1.3552 -179.4864 -178.8496 -58.1658 61.1068 59.6355 -179.6807 -60.4082 -62.521 58.1628 177.4354 -178.3656 61.8022 -58.7842 -60.5993 179.5686 58.9821 61.5496 -58.2826 -178.869 0.3003 -179.8125 -179.948 -0.0609 -0.1736 179.3711 -179.3522 0.1925 -0.6598 179.7926 179.4523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:11,12,10,9,8,7,3,6,5,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26OCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s2;s2;s3s4;s1;s4;s5;s7;s8s9;s6;s6;s2;s3;s3;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.420191 0.000000 2.522922 1.587499 0.000000 2.403609 1.519270 2.143438 0.000000 3.121283 2.129316 1.508016 1.432479 0.000000 1.459285 2.435204 3.278476 3.755192 4.297158 0.000000 3.350575 2.754650 3.489061 1.366934 2.454425 4.762829 0.000000 4.394909 3.478383 2.739769 2.450771 1.369046 5.621974 2.892890 0.000000 4.557964 3.881010 4.152835 2.362389 2.756059 5.995699 1.421684 2.459236 0.000000 4.964812 4.148798 3.871255 2.749108 2.364417 6.341784 2.456668 1.421120 1.390014 0.000000 2.324461 3.643521 4.341524 4.690951 5.212576 1.524218 5.531038 6.419434 6.691650 7.061862 0.000000 2.441175 3.077392 4.245068 4.387735 5.186510 1.525979 5.221087 6.540377 6.584644 7.126660 2.543992 0.000000 2.092552 1.098319 2.285915 2.239560 2.917030 2.647691 3.276438 4.215400 4.469033 4.829940 4.071515 2.740560 0.000000 3.355927 2.282761 1.092089 2.944620 2.217158 3.823300 4.251399 3.236558 4.847862 4.452764 5.034933 4.591556 2.531520 0.000000 2.617872 2.260731 1.096617 2.890914 2.202681 3.154849 4.181304 3.236345 4.792183 4.425366 3.920555 4.407981 3.073861 1.781511 0.000000 2.095012 2.597519 2.923767 4.029101 4.223532 1.111569 5.226439 5.536938 6.345392 6.469102 2.191898 2.190625 2.777180 3.241837 2.668484 0.000000 3.546216 3.208690 4.280372 2.160711 3.454335 4.874770 1.085153 3.977907 2.188632 3.438095 5.568033 5.089515 3.540313 5.035719 4.949588 5.523527 0.000000 5.173916 4.267296 3.190274 3.451628 2.162718 6.279464 3.976564 1.083834 3.437367 2.185150 7.046763 7.287221 4.985672 3.475556 3.503256 6.034574 5.061475 0.000000 5.424787 4.847299 5.231842 3.348645 3.844292 6.869228 2.163658 3.438645 1.088413 2.148867 7.487493 7.365929 5.367892 5.920856 5.857800 7.309627 2.500478 4.326646 0.000000 6.027517 5.227679 4.834718 3.838234 3.350561 7.402516 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6.375355 6.504337 6.998316 3.498824 1.094301 2.250329 4.181758 4.433403 2.478446 5.095253 7.099019 7.310508 8.081225 3.817385 4.336714 3.827323 1.767336 0.000000 2.601092 3.326435 4.731547 4.359491 5.402002 2.171616 4.923171 6.697597 6.333188 7.070804 2.866269 1.098522 3.026117 5.211148 4.981154 3.092738 4.576450 7.554340 6.988774 8.150029 3.313799 3.827766 2.676820 1.768530 1.764315 0.000000 2.3178888 0.4878053 0.4555942 -9.89853 -9.89771 -9.89713 -9.89389 -9.89376 -9.88123 -9.87528 -0.94176 -0.80047 -0.73683 -0.69967 -0.67625 -0.62442 -0.61691 -0.57902 -0.53601 -0.51910 -0.49808 -0.46187 -0.45519 -0.41774 -0.40487 -0.39571 -0.37997 -0.37448 -0.35565 -0.35339 -0.34001 -0.33647 -0.32978 -0.31368 -0.31031 -0.29906 -0.28663 -0.27140 -0.24932 -0.22401 -0.21171 -0.19594 -0.03308 -0.02547 0.07091 0.08579 0.09423 0.10514 0.10891 0.11537 0.12343 0.12926 0.13399 0.14278 0.14544 0.15737 0.16405 0.16931 0.18052 0.18876 0.19094 0.20104 0.20890 0.21498 0.22594 0.23128 0.23654 0.25388 0.26437 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13235 0.85936 0.94252 0.91209 0.96929 1.32545 1.14023 0.15697 0.47007 0.35842 1.17443 0.81394 0.74924 0.57478 0.82330 0.87858 0.85926 0.00713 0.12299 0.11798 1.17427 0.81414 0.72950 0.64526 0.86156 0.88434 0.93407 0.15690 0.13655 0.25406 1.17438 0.81380 0.75864 0.40479 0.88762 0.91869 0.79417 -0.04581 -0.09989 0.15997 1.17439 0.81386 0.75917 0.38409 0.91562 0.90032 0.77740 -0.06969 -0.04579 0.15192 1.17446 0.81410 0.75066 0.50819 0.72480 0.91286 0.90621 0.00391 0.10760 0.04413 1.17436 0.81402 0.75295 0.54047 0.90576 0.94372 0.78382 0.09093 0.20534 0.21818 1.17434 0.81405 0.75080 0.53712 0.91930 0.93106 0.78840 0.09157 0.18857 0.22718 1.17439 0.81416 0.75599 0.50488 0.90570 0.92385 0.78748 0.05262 0.06932 0.23842 1.17440 0.81415 0.75715 0.50603 0.92561 0.90774 0.78008 0.16258 -0.02906 0.22035 1.17422 0.81427 0.72875 0.68094 0.91599 0.93384 0.87621 0.20390 0.24032 0.14505 1.17422 0.81432 0.72937 0.66898 0.91839 0.89753 0.91504 0.21262 0.17343 0.20302 0.52177 0.25741 0.51687 0.25289 0.51151 0.24752 0.51870 0.29123 0.51953 0.22376 0.52083 0.23016 0.51959 0.25415 0.51956 0.25501 0.51445 0.28564 0.51152 0.25449 0.51026 0.26253 0.51242 0.26696 0.51672 0.26679 0.50937 0.25658 -0.8763 0.4766 1.2647 1.6107 -63.7374 -67.4604 -73.6639 -0.3761 -3.5919 1.3429 4.5498 0.8269 -5.3767 -0.3761 -3.5919 1.3429 31.6574 -0.5822 0.4869 17.5057 3.7082 -10.3302 4.4580 1.1382 -4.3137 4.4647 -2563.8651 -454.5463 -315.3459 -11.6432 -4.4008 -18.1744 -12.6599 47.4393 -23.6477 -517.9041 -530.0102 -133.2779 5.0144 10.1559 -7.9584 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 0 148.1171 AuxInfo=1/0/N:11,12,10,9,8,7,3,6,5,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26OCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s2;s2;s3s4;s1;s4;s5;s7;s8s9;s6;s6;s2;s3;s3;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.453243 0.000000 2.617721 1.610112 0.000000 2.500773 1.531257 2.158725 0.000000 3.254303 2.144750 1.537743 1.415565 0.000000 1.487720 2.472055 3.292060 3.846637 4.374927 0.000000 3.451622 2.788601 3.541767 1.401752 2.473557 4.894646 0.000000 4.578745 3.527006 2.798229 2.465796 1.403180 5.749527 2.919521 0.000000 4.693631 3.920495 4.214634 2.391635 2.787155 6.139038 1.423119 2.485975 0.000000 5.141578 4.198485 3.931798 2.777378 2.396066 6.489558 2.483221 1.423680 1.420511 0.000000 2.397984 3.726081 4.443564 4.863431 5.406918 1.533342 5.744701 6.690960 6.950997 7.352513 0.000000 2.504538 3.134673 4.213894 4.534387 5.249121 1.541759 5.449272 6.647559 6.797730 7.296932 2.557102 0.000000 2.123283 1.110520 2.274030 2.224930 2.869450 2.715177 3.284316 4.184151 4.457253 4.807379 4.158217 2.801862 0.000000 3.422341 2.322784 1.104539 2.993113 2.266570 3.777536 4.340986 3.306434 4.944369 4.535942 5.062706 4.453915 2.522876 0.000000 2.703907 2.267311 1.104643 2.876190 2.229672 3.172001 4.197258 3.302994 4.826465 4.475852 4.029054 4.389229 3.088387 1.806153 0.000000 2.121646 2.625531 2.882127 4.062323 4.231107 1.113346 5.299759 5.577746 6.413629 6.527034 2.175752 2.183303 2.878158 3.158031 2.616752 0.000000 3.600827 3.236186 4.330857 2.199641 3.477225 5.001898 1.094816 4.014302 2.199940 3.477234 5.749525 5.362172 3.567622 5.125605 4.957362 5.606715 0.000000 5.372139 4.322083 3.248371 3.473060 2.202346 6.404761 4.014829 1.095415 3.477756 2.197735 7.330186 7.362714 4.954114 3.532762 3.589904 6.067119 5.109563 0.000000 5.566244 4.900388 5.303091 3.394991 3.883007 7.034976 2.182799 3.464067 1.096329 2.172662 7.768059 7.626100 5.376547 6.028682 5.897249 7.398013 2.531049 4.363145 0.000000 6.218695 5.287085 4.910453 3.873567 3.398186 7.564323 3.461771 2.182164 2.172166 1.096586 8.388722 8.392340 5.879137 5.440597 5.394656 7.569747 4.364261 2.525003 2.475985 0.000000 3.382777 4.599762 5.198859 5.854152 6.316084 2.184555 6.795726 7.620063 8.011459 8.365564 1.105172 2.816662 4.892116 5.661845 4.732905 2.538906 6.798011 8.191943 8.848582 9.403473 0.000000 2.623209 3.891709 4.319722 4.835615 5.197749 2.179565 5.721017 6.365923 6.780321 7.056493 1.103265 3.512523 4.565468 5.046438 3.684064 2.505305 5.853239 6.926367 7.607558 8.034607 1.796513 0.000000 2.641981 4.073209 5.067418 5.032500 5.811880 2.174780 5.675334 7.064123 6.934439 7.530980 1.104563 2.811291 4.467450 5.776911 4.776562 3.093492 5.480341 7.814846 7.634251 8.563891 1.794479 1.787538 0.000000 3.458960 4.115498 4.987170 5.571609 6.169211 2.186360 6.539524 7.572194 7.872330 8.309383 2.819301 1.105891 3.766581 5.095267 5.039378 2.533476 6.466424 8.211209 8.719530 9.400492 2.627589 3.826534 3.183961 0.000000 2.808968 2.895547 3.935820 4.278466 4.939665 2.209068 5.223226 6.312248 6.528929 6.979198 3.525640 1.104964 2.208649 3.977046 4.355594 2.539839 5.202796 7.009984 7.375376 8.062504 3.835563 4.366291 3.824101 1.783955 0.000000 2.753311 3.545587 4.877374 4.728046 5.680130 2.182170 5.390495 7.040727 6.798412 7.495710 2.802150 1.104547 3.231360 5.253649 5.100929 3.100105 5.084354 7.863534 7.507774 8.587758 3.159330 3.810033 2.603694 1.793633 1.791155 0.000000 2.3604908 0.4602681 0.4309849 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4738 LenP2D= 16277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 7.93D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.819067156614 -501.902981429907 -0.083914273293 -502.050784137177 -0.147802707270 -502.053755693787 -0.002971556610 -502.057905004002 -0.004149310215 -502.058018372599 -0.000113368597 -502.058030981931 -0.000012609331 -502.058034109199 -0.000003127268 -502.057901646181 0.000132463018 -502.057901803103 -0.000000156923 -502.057901796553 0.000000006551 -502.057901832949 -0.000000036397 -502.057901833707 -0.000000000758 -502.057901833747 -0.000000000040 -502.057901833752 -0.000000000005 -502.057901834 15 5.000820788794e+02 -2.517087853822e+03 8.405828939141e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.44777338e-01 1.87494383e-01 4.97559535e-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 8 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 -0.001538918 -0.007372152 -0.013845516 0.004883547 0.000432063 -0.003544661 -0.004009866 0.007592464 0.007914416 -0.000487785 0.028075426 0.013944616 -0.014540221 -0.018808245 0.000210312 -0.002009963 -0.001342032 -0.007152474 0.008597124 -0.016349070 -0.006594572 0.016725619 0.004362192 -0.003652031 -0.004513227 -0.016252243 -0.003478665 0.009714237 0.014609538 0.000942575 -0.004199692 0.004241963 -0.003079609 -0.003691458 -0.002883006 0.004051641 0.000285800 -0.001721698 0.007386131 0.000138824 0.004211494 0.008191824 -0.004262283 0.001660533 -0.003297170 -0.004074432 0.001195957 -0.000029797 -0.001659953 -0.006747818 -0.000804326 0.003770346 0.007219297 0.000619947 0.004140452 -0.003086197 -0.002063449 0.004995705 -0.000419810 -0.001632235 -0.007653254 0.002170867 0.001173222 0.002004529 0.003827063 -0.000291382 0.000655440 -0.005197548 0.000999375 -0.006776252 0.002249599 0.001305286 0.002250608 0.000517716 0.007224549 0.001255071 -0.002186353 -0.004498008 0.028075426 0.007185634 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -502.066190479626 -502.066206464902 -0.000015985276 -502.066205396819 0.000001068083 -502.066206769612 -0.000001372792 -502.066206791917 -0.000000022306 -502.066206794362 -0.000000002445 -502.066206794585 -0.000000000223 -502.066206794578 0.000000000007 -502.066206794582 -0.000000000003 -502.066206795 9 4.994536413638e+02 -2.494774096113e+03 8.297912978595e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O 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 -18.754182 -9.952701 -9.948424 -9.905563 -9.904961 -9.904612 -9.904492 -9.903589 -9.901657 -9.900461 -9.885725 -9.880672 -0.925001 -0.795798 -0.731299 -0.698109 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1.123227 1.131050 1.142423 1.155138 1.181971 1.200624 1.240411 1.279411 1.287876 1.299612 1.416800 1.472468 1.778456 22.320699 22.492969 22.524505 22.573499 22.585911 22.619606 22.634269 22.637485 22.681626 22.695652 22.802820 41.563900 29.117464 15.959262 15.961119 15.953592 15.956564 15.955015 15.955959 15.956755 15.956940 15.952534 15.956516 15.956157 2.440845 1.503119 1.484632 1.538491 1.627419 1.388094 1.552573 1.546729 1.478678 1.490995 1.467147 1.084014 1.158511 1.281914 1.115381 1.279019 1.139439 1.209603 1.297766 1.256699 1.079107 1.272417 1.240244 1.012270 1.230548 1.245507 1.540534 1.515733 2.039466 1.173187 1.235576 2.163288 1.412477 1.438207 1.304279 1.662235 1.498276 1.296841 1.113291 1.391874 1.531204 1.264197 1.124100 1.237221 1.122818 1.219527 1.193047 1.289344 1.408341 1.150636 1.386656 1.145156 1.344667 1.186007 1.065636 1.461377 1.096459 1.482735 1.421602 1.231507 1.425681 1.408497 1.418316 1.574639 1.511760 1.557296 1.757737 1.123338 1.406029 1.800407 1.810507 1.794315 1.499486 1.970402 1.634330 1.819694 1.939139 1.777724 2.177276 1.758659 2.184604 2.293060 2.140132 1.907709 1.720190 1.797987 2.060937 2.285550 1.794168 2.152597 2.142844 2.559666 1.927752 2.713806 1.899816 3.234631 2.758459 2.709009 2.915744 2.942978 2.945738 2.973557 2.874374 3.068084 2.952664 2.926057 2.947776 2.882302 2.685054 2.611865 2.641790 2.666604 2.663323 2.721690 2.842179 2.596828 2.586197 2.982608 2.671680 2.673603 2.853413 2.858642 2.968381 5.182467 57.413662 57.412920 57.413815 57.406783 57.402051 57.401479 57.387399 57.384810 57.394694 57.379334 57.380716 105.844847 4.994536413638D+02 PT831.100S 2018-04-15T17:06:25.000+02:00 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 O 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 -0.266751 -0.121632 -0.590646 0.233653 0.238686 0.053084 -0.429550 -0.422393 -0.226810 -0.219029 -0.713485 -0.706901 0.220820 0.230231 0.240974 0.190077 0.256710 0.249011 0.226255 0.225430 0.199904 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1.00229 1.03392 1.06308 1.09409 1.11344 1.12323 1.13105 1.14242 1.15514 1.18197 1.20062 1.24041 1.27941 1.28788 1.29961 1.41680 1.47247 1.77846 22.32070 22.49297 22.52450 22.57350 22.58591 22.61961 22.63427 22.63748 22.68163 22.69565 22.80282 41.56390 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75418 -9.95270 -9.94842 -9.90556 -9.90496 -9.90461 -9.90449 -9.90359 -9.90166 -9.90046 -9.88573 -9.88067 -0.92500 -0.79580 -0.73130 -0.69811 -0.67233 -0.62100 -0.61344 -0.57565 -0.53541 -0.51636 -0.49505 -0.45835 -0.44858 -0.41434 -0.40252 -0.39531 -0.37697 -0.37428 -0.35360 -0.35095 -0.34019 -0.33492 -0.33144 -0.31185 -0.30997 -0.29687 -0.28721 -0.27721 -0.25141 -0.22274 -0.21327 -0.19773 -0.03879 -0.02964 0.06682 0.07900 0.08695 0.10111 0.10470 0.10816 0.11943 0.12281 0.13285 0.13691 0.14213 0.15407 0.15842 0.16223 0.17212 0.18215 0.18681 0.19795 0.20148 0.20801 0.21859 0.22529 0.22979 0.25073 0.25576 0.27161 0.27491 0.28306 0.28937 0.30217 0.31011 0.32065 0.32239 0.33614 0.33743 0.34792 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-0.09914 -0.03217 -0.01739 0.00756 -0.00684 -0.12945 0.02226 0.02169 0.01306 0.00811 -0.00581 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13242 0.85932 0.94612 0.92297 0.95491 1.30698 1.14266 0.17464 0.46292 0.37493 1.17449 0.81394 0.74567 0.59006 0.80895 0.86859 0.85271 0.01002 0.12512 0.11402 1.17433 0.81417 0.72786 0.66127 0.84451 0.87574 0.92978 0.15905 0.13532 0.25534 1.17441 0.81383 0.75744 0.42975 0.88254 0.90983 0.79297 -0.04775 -0.10071 0.16775 1.17443 0.81389 0.75628 0.42451 0.90588 0.89379 0.77413 -0.07384 -0.03858 0.15881 1.17450 0.81410 0.74815 0.52300 0.72667 0.90493 0.89260 0.01000 0.11956 0.03469 1.17440 0.81405 0.75331 0.55123 0.90294 0.92819 0.77810 0.07895 0.20364 0.22316 1.17439 0.81408 0.75124 0.54922 0.90957 0.92096 0.78240 0.08426 0.18222 0.23510 1.17443 0.81418 0.75596 0.51799 0.90752 0.90718 0.78231 0.04523 0.07319 0.24187 1.17444 0.81418 0.75696 0.51951 0.92533 0.89347 0.77501 0.15504 -0.01677 0.21795 1.17424 0.81429 0.72728 0.68887 0.90371 0.93042 0.87884 0.18778 0.23968 0.14944 1.17425 0.81435 0.72794 0.67642 0.90758 0.90134 0.90303 0.20063 0.18442 0.19541 0.51589 0.28047 0.51208 0.26056 0.50827 0.25599 0.51820 0.29386 0.51473 0.23307 0.51546 0.24182 0.51596 0.26141 0.51607 0.26174 0.50920 0.29324 0.50952 0.25826 0.50818 0.26870 0.50825 0.27983 0.51234 0.27016 0.50808 0.26593 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 O 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 -0.277857 -0.103589 -0.577374 0.219932 0.210690 0.051787 -0.407977 -0.403455 -0.219863 -0.215108 -0.694543 -0.685362 0.203636 0.227354 0.235732 0.187946 0.252202 0.242724 0.222629 0.222187 0.197558 0.232228 0.223120 0.211915 0.217494 0.225993 0.00000 -3.14201913e-01 2.56061151e-01 5.18082838e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7986 0.6508 1.3168 1.6720 -62.6372 -67.9708 -74.2973 -1.0272 -3.4373 1.6288 5.6646 0.3309 -5.9955 -1.0272 -3.4373 1.6288 29.4460 1.7057 3.2618 16.3582 5.6658 -8.0019 3.0129 1.8666 -3.5363 5.8110 -2707.3481 -442.0723 -320.4117 -19.2086 -14.8330 -17.3331 -17.8636 35.7504 -32.6196 -543.0969 -565.4058 -129.8810 9.4200 8.3016 -9.6653 0 -502.0662068 3.546E-9 3.335E-5 4.2115002,0.2460427,-4.4575429,-0.7637304,-2.5555141,1.2109673 C01 [X(C11H14O1)] -0.3142019 0.2560612 0.5180828 @ 0.000042183 -0.000009830 0.000015233 -0.000154992 0.000030616 -0.000102830 0.000027830 -0.000019085 0.000036148 0.000072944 0.000040174 0.000023162 -0.000058178 -0.000055677 -0.000038890 -0.000051318 0.000017785 0.000002602 -0.000043075 -0.000026596 -0.000001334 -0.000017650 0.000033211 0.000042052 0.000039241 0.000026229 0.000013595 0.000018523 -0.000036984 -0.000018313 0.000028329 0.000017450 -0.000045165 -0.000006618 -0.000048449 0.000054778 0.000036381 0.000003969 0.000028059 -0.000008777 0.000022305 0.000013803 -0.000012810 0.000003076 -0.000008493 0.000026771 0.000010676 0.000005652 0.000033850 -0.000011633 -0.000009012 0.000023617 -0.000001296 -0.000009008 -0.000013953 -0.000022595 -0.000001782 0.000001489 0.000022376 0.000009742 -0.000000128 -0.000011013 0.000019424 -0.000011077 0.000003810 0.000001009 0.000013114 -0.000011124 0.000002260 0.000004684 0.000011878 -0.000013709 0.000005050 0.000014585 0.000005555 0.000004571 -0.000003857 -0.000024538 148.1171 AuxInfo=1/0/N:11,12,10,9,8,7,3,6,5,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26OCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s2;s2;s3s4;s1;s4;s5;s7;s8s9;s6;s6;s2;s3;s3;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000287161 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:11,12,10,9,8,7,3,6,5,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26OCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s2;s2;s3s4;s1;s4;s5;s7;s8s9;s6;s6;s2;s3;s3;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8336.inp" -scrdir="/scratch/" chk=000287161-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 000287161 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 16 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 15.9949146 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 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 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| 0.000099 0.000037 0.040888 0.015805 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.448561e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 663.4629353201 148 344 148 44 44 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 26 26 26 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 0 148.1171 AuxInfo=1/0/N:11,12,10,9,8,7,3,6,5,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26OCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s2;s2;s3s4;s1;s4;s5;s7;s8s9;s6;s6;s2;s3;s3;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.453243 0.000000 2.617721 1.610112 0.000000 2.500773 1.531257 2.158726 0.000000 3.254303 2.144750 1.537744 1.415566 0.000000 1.487720 2.472056 3.292060 3.846637 4.374927 0.000000 3.451622 2.788601 3.541767 1.401751 2.473557 4.894646 0.000000 4.578745 3.527006 2.798230 2.465797 1.403179 5.749528 2.919521 0.000000 4.693631 3.920495 4.214635 2.391635 2.787156 6.139039 1.423119 2.485975 0.000000 5.141578 4.198485 3.931798 2.777378 2.396065 6.489559 2.483222 1.423679 1.420511 0.000000 2.397984 3.726081 4.443563 4.863430 5.406919 1.533341 5.744700 6.690960 6.950997 7.352512 0.000000 2.504538 3.134674 4.213894 4.534387 5.249121 1.541758 5.449272 6.647559 6.797731 7.296932 2.557102 0.000000 2.123284 1.110520 2.274031 2.224931 2.869450 2.715178 3.284315 4.184152 4.457254 4.807379 4.158217 2.801862 0.000000 3.422340 2.322784 1.104538 2.993113 2.266570 3.777536 4.340985 3.306434 4.944368 4.535942 5.062705 4.453914 2.522876 0.000000 2.703907 2.267311 1.104643 2.876190 2.229672 3.172002 4.197257 3.302994 4.826465 4.475852 4.029054 4.389229 3.088387 1.806153 0.000000 2.121646 2.625531 2.882127 4.062323 4.231107 1.113346 5.299759 5.577746 6.413629 6.527033 2.175752 2.183303 2.878158 3.158030 2.616752 0.000000 3.600826 3.236186 4.330857 2.199640 3.477225 5.001898 1.094816 4.014302 2.199940 3.477234 5.749525 5.362172 3.567623 5.125604 4.957362 5.606715 0.000000 5.372139 4.322082 3.248372 3.473061 2.202346 6.404762 4.014828 1.095415 3.477755 2.197734 7.330186 7.362714 4.954115 3.532762 3.589904 6.067119 5.109563 0.000000 5.566244 4.900388 5.303092 3.394992 3.883008 7.034977 2.182799 3.464067 1.096329 2.172663 7.768059 7.626100 5.376548 6.028683 5.897249 7.398013 2.531049 4.363146 0.000000 6.218695 5.287085 4.910453 3.873568 3.398186 7.564323 3.461771 2.182164 2.172165 1.096586 8.388721 8.392340 5.879138 5.440597 5.394656 7.569747 4.364261 2.525003 2.475985 0.000000 3.382777 4.599762 5.198859 5.854151 6.316085 2.184555 6.795726 7.620063 8.011460 8.365564 1.105172 2.816662 4.892116 5.661844 4.732905 2.538906 6.798011 8.191943 8.848582 9.403473 0.000000 2.623209 3.891709 4.319723 4.835615 5.197749 2.179566 5.721017 6.365923 6.780321 7.056493 1.103264 3.512523 4.565469 5.046438 3.684065 2.505306 5.853239 6.926367 7.607558 8.034607 1.796513 0.000000 2.641981 4.073210 5.067418 5.032500 5.811881 2.174779 5.675334 7.064124 6.934439 7.530980 1.104563 2.811291 4.467451 5.776910 4.776563 3.093492 5.480341 7.814847 7.634251 8.563891 1.794479 1.787538 0.000000 3.458960 4.115499 4.987170 5.571610 6.169212 2.186360 6.539524 7.572194 7.872330 8.309383 2.819301 1.105891 3.766581 5.095268 5.039379 2.533476 6.466424 8.211210 8.719531 9.400493 2.627589 3.826535 3.183960 0.000000 2.808968 2.895548 3.935820 4.278467 4.939666 2.209068 5.223227 6.312248 6.528930 6.979198 3.525640 1.104964 2.208649 3.977046 4.355594 2.539839 5.202796 7.009985 7.375377 8.062504 3.835562 4.366291 3.824102 1.783955 0.000000 2.753311 3.545587 4.877374 4.728045 5.680130 2.182169 5.390494 7.040727 6.798412 7.495709 2.802151 1.104546 3.231359 5.253648 5.100929 3.100105 5.084354 7.863534 7.507774 8.587757 3.159330 3.810033 2.603694 1.793633 1.791155 0.000000 C11H14O 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 0 148.1171 AuxInfo=1/0/N:11,12,10,9,8,7,3,6,5,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26OCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s2;s2;s3s4;s1;s4;s5;s7;s8s9;s6;s6;s2;s3;s3;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3604907 0.4602681 0.4309849 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= 5050 NPrTT= 25494 LenC2= 4738 LenP2D= 16277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 7.93D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.844823285087 -501.922132743518 -0.077309458431 -502.058506168143 -0.136373424625 -502.061182618395 -0.002676450252 -502.066004566161 -0.004821947766 -502.066147212800 -0.000142646639 -502.066159602309 -0.000012389509 -502.066163117151 -0.000003514842 -502.066241892833 -0.000078775682 -502.066241993012 -0.000000100179 -502.066242002057 -0.000000009045 -502.066242034470 -0.000000032413 -502.066242037587 -0.000000003117 -502.066242037669 -0.000000000083 -502.066242037689 -0.000000000020 -502.066242038 15 4.994534573151e+02 -2.494773677908e+03 8.297910432355e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453412. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.65D-15 1.23D-09 XBig12= 2.19D+02 8.63D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.65D-15 1.23D-09 XBig12= 5.18D+01 1.96D+00. 78 vectors produced by pass 2 Test12= 5.65D-15 1.23D-09 XBig12= 2.38D-01 6.87D-02. 78 vectors produced by pass 3 Test12= 5.65D-15 1.23D-09 XBig12= 5.21D-05 1.07D-03. 42 vectors produced by pass 4 Test12= 5.65D-15 1.23D-09 XBig12= 8.13D-09 9.77D-06. 3 vectors produced by pass 5 Test12= 5.65D-15 1.23D-09 XBig12= 9.06D-13 8.57D-08. 2 vectors produced by pass 6 Test12= 5.65D-15 1.23D-09 XBig12= 4.43D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 359 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.974 3.381 117.188 -7.505 1.026 78.069 250.817 3.983 233.395 -19.753 2.231 121.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT885.600S 2018-04-15T17:10:13.000+02:00 -18.75419 -9.95271 -9.94842 -9.90557 -9.90497 -9.90462 -9.90450 -9.90359 -9.90166 -9.90047 -9.88572 -9.88067 -0.92501 -0.79581 -0.73130 -0.69811 -0.67233 -0.62100 -0.61345 -0.57565 -0.53541 -0.51636 -0.49505 -0.45836 -0.44858 -0.41434 -0.40252 -0.39532 -0.37697 -0.37428 -0.35360 -0.35095 -0.34019 -0.33492 -0.33144 -0.31186 -0.30997 -0.29687 -0.28722 -0.27722 -0.25141 -0.22274 -0.21327 -0.19774 -0.03880 -0.02964 0.06682 0.07899 0.08694 0.10111 0.10468 0.10816 0.11942 0.12281 0.13285 0.13690 0.14212 0.15407 0.15842 0.16224 0.17212 0.18215 0.18681 0.19795 0.20147 0.20802 0.21860 0.22529 0.22978 0.25073 0.25576 0.27160 0.27490 0.28306 0.28936 0.30216 0.31011 0.32062 0.32240 0.33613 0.33739 0.34791 0.35585 0.36829 0.38022 0.38557 0.39564 0.40008 0.40274 0.41303 0.41982 0.43526 0.44066 0.45576 0.47555 0.49600 0.51036 0.51483 0.55636 0.56387 0.59363 0.61593 0.62087 0.64491 0.66346 0.70303 0.71446 0.76745 0.83407 0.86691 0.89326 0.90924 0.91798 0.93216 0.95280 0.97358 0.98348 0.98798 1.00228 1.03392 1.06308 1.09409 1.11345 1.12322 1.13103 1.14241 1.15512 1.18197 1.20063 1.24041 1.27940 1.28787 1.29961 1.41679 1.47246 1.77843 22.32069 22.49297 22.52450 22.57349 22.58591 22.61960 22.63427 22.63748 22.68162 22.69565 22.80281 41.56389 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 O 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 -0.277774 -0.103679 -0.577393 0.219885 0.210675 0.051609 -0.407935 -0.403461 -0.219893 -0.215078 -0.694484 -0.685169 0.203676 0.227358 0.235745 0.187980 0.252199 0.242730 0.222639 0.222182 0.197551 0.232231 0.223110 0.211886 0.217456 0.225954 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.277774 0.099997 -0.114290 0.219885 0.210675 0.239589 -0.155737 -0.160731 0.002745 0.007104 -0.041592 -0.029873 0.00000 3.21490965e-01 4.19969959e-01 -3.90928882e-01 1.59974321e+02 3.38093517e+00 1.17187944e+02 -7.50509732e+00 1.02587789e+00 7.80690681e+01 -5.5793 -0.0008 -0.0005 -0.0002 5.3600 10.6153 29.6163 54.8421 78.3927 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9335 54.8322 78.3405 145.3056 177.1708 205.5423 224.0392 245.6846 318.6114 375.5082 396.2634 404.7046 456.9190 476.5075 523.3451 575.8363 632.3472 708.5424 731.2371 761.3059 811.3629 815.0730 872.2241 885.1950 899.9898 918.6869 935.8759 942.6726 976.9939 985.9755 998.4734 1035.6010 1080.3842 1098.5614 1108.3144 1134.9240 1146.3584 1160.0576 1164.0866 1177.0778 1193.6253 1218.4671 1273.0030 1291.7305 1327.1086 1342.1323 1377.6234 1392.4325 1400.8467 1435.0965 1445.6718 1452.7519 1454.2436 1465.1963 1470.7423 1485.4855 1611.9460 1621.5705 2937.1485 2956.8349 2982.1976 2990.5049 3006.1266 3074.1778 3075.6937 3085.4533 3092.0500 3098.9036 3120.7568 3135.3930 3149.0265 3161.2165 2.7698 3.8306 3.6064 2.9531 1.0905 2.2093 1.3166 3.8272 2.9050 2.6821 2.6657 3.1739 2.8492 3.2787 2.6528 5.2496 5.1281 3.1621 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