Gaussian 09 GINC-KIMIK2074 CBGUSER 000267983 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:17,15,13,14,11,12,8,9,7,10,5,4,6,16,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s5;s6;s7;s10s11;s8;s9;s13s14;s1s2s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15058.inp" -scrdir="/scratch/" chk=000267983.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 000267983 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 16 16 14 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 17 17 17 6 16 16 16 17 27 5 6 7 8 9 10 11 18 13 19 14 20 12 21 12 22 23 15 24 15 25 26 28 29 30 1.4067 1.4036 1.2085 1.3922 1.4798 1.0204 1.4779 1.4046 1.4047 1.4033 1.4033 1.3989 1.3973 1.0907 1.3967 1.0942 1.3975 1.0884 1.396 1.0882 1.4003 1.0891 1.0894 1.399 1.0888 1.3986 1.0885 1.0879 1.1081 1.1026 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 16 16 17 5 5 6 4 4 8 1 1 4 4 4 11 5 5 13 5 5 14 6 6 12 7 7 12 10 10 11 8 8 15 9 9 15 13 13 14 1 1 2 3 3 3 28 28 29 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 16 17 27 27 6 7 7 8 9 9 4 10 10 11 18 18 13 19 19 14 20 20 12 21 21 12 22 22 11 23 23 15 24 24 15 25 25 14 26 26 2 3 3 28 29 30 29 30 30 118.2847 118.0535 118.4207 116.3439 122.5049 120.2319 117.2631 120.0113 119.9509 120.0306 119.866 116.862 123.0036 120.736 119.1913 120.0712 119.81 119.7258 120.4633 119.7981 119.9465 120.2546 118.3183 120.0334 121.648 120.5389 119.6959 119.7648 120.1339 119.8102 120.0557 120.2152 119.757 120.0276 120.1983 119.8209 119.9807 119.947 120.0348 120.0182 124.0968 106.6365 129.1437 110.5007 112.6156 108.7909 108.0072 107.7094 109.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 6 6 17 17 27 27 16 16 16 27 27 27 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 1 1 4 4 4 4 18 18 5 5 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 24 24 9 9 25 25 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 6 6 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 4 10 2 3 1 2 1 2 28 29 30 28 29 30 8 9 8 9 1 10 1 10 11 18 11 18 13 19 13 19 14 20 14 20 12 21 12 21 12 22 12 22 15 24 15 24 15 25 15 25 11 23 11 23 10 23 10 23 14 26 14 26 13 26 13 26 89.0703 -96.7007 -4.7045 171.5846 162.1008 -21.8618 12.7688 -171.1938 31.3096 -89.5734 149.3608 -178.7284 60.3886 -60.6772 -71.8411 109.13 108.0809 -70.948 -7.184 178.9562 172.8918 -0.9679 -179.3711 0.1948 0.5549 -179.8792 -178.786 1.5687 0.2421 -179.4032 178.9875 -1.3225 -0.0411 179.6488 -173.2026 6.5918 0.8292 -179.3764 -0.038 179.7135 -179.6001 0.1514 -0.2108 179.6624 179.4319 -0.695 -0.1921 179.8795 -179.8811 0.1905 -0.2638 179.926 179.9452 0.1351 -0.1153 179.6944 -179.8667 -0.057 -0.0216 179.9192 -179.8944 0.0464 0.224 -179.7168 -179.8476 0.2116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7603 LenP2D= 25346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.20D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00145 0.00511 0.00777 0.01104 0.01703 0.01817 0.01863 0.01914 0.02052 0.02080 0.02085 0.02093 0.02103 0.02107 0.02110 0.02113 0.02114 0.02118 0.02124 0.02124 0.02139 0.02225 0.02757 0.06880 0.07204 0.07618 0.15312 0.15699 0.15912 0.15952 0.15994 0.16000 0.16000 0.16002 0.16007 0.16030 0.16045 0.16112 0.16721 0.21948 0.21972 0.22036 0.22081 0.22695 0.23521 0.23670 0.24765 0.24957 0.25202 0.25473 0.30189 0.32915 0.33241 0.33406 0.33657 0.34580 0.34729 0.34750 0.34897 0.34930 0.34966 0.34994 0.35021 0.35134 0.35484 0.35888 0.40376 0.41626 0.41661 0.42143 0.43072 0.44367 0.45030 0.45293 0.45503 0.45755 0.45881 0.46073 0.46235 0.47037 0.50180 0.56687 0.81812 RFO step: Lambda=-1.63414379D-08. 1 2 3 0.00166506 0.00000441 0.00000000 0.00000188 0.00000008 0.00000008 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 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 2.68859 2.69789 2.36855 2.59696 2.76762 1.92893 2.82269 2.69271 2.68577 2.68740 2.68680 2.66813 2.66519 2.07041 2.66665 2.06802 2.66870 2.07154 2.66718 2.06233 2.67021 2.06941 2.06973 2.67378 2.07129 2.67146 2.07094 2.07070 2.08140 2.08907 2.08946 2.14801 2.13181 2.04320 2.10817 2.14939 2.09191 2.04187 2.12514 2.09367 2.06351 2.01557 2.13298 2.13065 2.12575 2.06625 2.09063 2.10852 2.08414 2.09031 2.11186 2.08233 2.08866 2.08179 2.09192 2.10941 2.08883 2.09387 2.10043 2.09732 2.08402 2.10184 2.10144 2.08773 2.09397 2.09786 2.08939 2.09593 2.08317 2.10001 2.10000 2.20141 1.86298 2.21875 1.88569 1.94123 1.94188 1.89623 1.89687 1.90090 2.63360 -0.60212 -0.03876 3.11280 -3.13804 0.01365 0.00053 -3.13096 -0.01293 -2.09263 2.06794 3.13179 1.05210 -1.07052 -0.79641 2.39075 2.35041 -0.74562 -0.10437 3.13121 3.03213 -0.01547 -3.13014 -0.02450 0.01637 3.12200 -3.09607 0.02336 0.00072 3.12015 3.10165 -0.06778 0.00402 3.11778 -3.03969 0.11463 0.00160 -3.12726 -0.00346 3.12602 -3.10860 0.02087 -0.00455 3.12762 -3.12390 0.00828 -0.00496 3.13128 -3.11862 0.01763 0.01204 -3.13235 3.14077 -0.00362 -0.01118 3.13325 -3.14060 0.00382 0.00363 -3.13957 -3.12852 0.01148 0.00108 -3.13891 -3.13514 0.00805 -0.00001 0.00007 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00024 -0.00012 0.00000 0.00005 -0.00001 -0.00001 -0.00005 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00038 0.00002 0.00002 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00017 -0.00021 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00004 -0.00007 0.00002 0.00000 -0.00001 -0.00005 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00005 0.00013 0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00002 -0.00202 -0.00228 -0.00035 -0.00023 0.00007 0.00020 -0.00011 0.00002 -0.00024 -0.00021 -0.00020 -0.00005 -0.00002 -0.00002 0.00012 0.00003 0.00014 0.00005 -0.00018 0.00009 -0.00020 0.00007 0.00000 -0.00005 0.00001 -0.00003 -0.00006 -0.00017 0.00002 -0.00009 0.00007 0.00006 -0.00001 -0.00003 0.00018 0.00018 -0.00009 -0.00009 -0.00009 -0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00009 0.00012 0.00000 0.00003 0.00001 0.00004 0.00001 0.00004 0.00002 0.00005 0.00007 0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00012 -0.00003 -0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00024 0.00003 -0.00005 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00014 -0.00014 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00006 -0.00003 0.00009 -0.00003 0.00008 -0.00008 -0.00001 0.00005 -0.00002 -0.00174 -0.00166 0.00046 0.00036 -0.00022 -0.00032 0.00040 0.00030 0.00165 0.00163 0.00164 0.00100 0.00098 0.00100 -0.00018 -0.00014 -0.00014 -0.00010 0.00002 -0.00005 -0.00002 -0.00009 -0.00003 0.00000 0.00001 0.00004 -0.00005 0.00001 -0.00008 -0.00002 0.00000 0.00001 0.00003 0.00004 -0.00002 -0.00007 0.00006 0.00002 0.00011 0.00002 0.00007 -0.00002 0.00006 0.00005 0.00000 -0.00001 0.00005 0.00000 0.00004 -0.00001 0.00005 -0.00005 0.00010 -0.00001 -0.00014 -0.00003 -0.00005 0.00006 0.00002 0.00000 0.00003 0.00001 -0.00007 -0.00005 -0.00002 0.00000 0.00005 0.00036 -0.00015 -0.00003 0.00001 0.00000 -0.00003 -0.00004 0.00005 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00005 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00062 0.00005 -0.00003 -0.00002 0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00031 -0.00034 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00005 0.00001 -0.00006 0.00002 -0.00001 -0.00001 -0.00007 0.00006 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00014 -0.00008 0.00022 -0.00001 0.00005 -0.00008 -0.00003 0.00007 0.00000 -0.00376 -0.00394 0.00012 0.00013 -0.00015 -0.00013 0.00030 0.00032 0.00141 0.00142 0.00144 0.00095 0.00096 0.00098 -0.00006 -0.00011 0.00000 -0.00005 -0.00016 0.00004 -0.00022 -0.00002 -0.00004 -0.00004 0.00002 0.00001 -0.00011 -0.00016 -0.00006 -0.00011 0.00006 0.00006 0.00001 0.00001 0.00016 0.00011 -0.00002 -0.00007 0.00002 -0.00001 0.00003 0.00000 0.00004 0.00006 0.00009 0.00011 0.00005 0.00003 0.00005 0.00003 0.00006 -0.00001 0.00011 0.00004 -0.00006 0.00001 -0.00003 0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00006 -0.00005 -0.00004 -0.00003 2.68865 2.69824 2.36840 2.59693 2.76763 1.92894 2.82266 2.69267 2.68583 2.68740 2.68682 2.66812 2.66518 2.07042 2.66667 2.06803 2.66870 2.07155 2.66717 2.06236 2.67026 2.06941 2.06973 2.67379 2.07129 2.67149 2.07095 2.07070 2.08140 2.08909 2.08944 2.14739 2.13186 2.04317 2.10815 2.14940 2.09195 2.04183 2.12515 2.09368 2.06349 2.01587 2.13263 2.13067 2.12576 2.06624 2.09062 2.10854 2.08417 2.09027 2.11187 2.08232 2.08867 2.08184 2.09193 2.10934 2.08885 2.09386 2.10041 2.09724 2.08408 2.10186 2.10144 2.08773 2.09398 2.09786 2.08939 2.09592 2.08316 2.10002 2.10000 2.20127 1.86290 2.21897 1.88568 1.94127 1.94180 1.89620 1.89694 1.90090 2.62984 -0.60606 -0.03864 3.11293 -3.13819 0.01352 0.00083 -3.13065 -0.01152 -2.09120 2.06939 3.13274 1.05306 -1.06954 -0.79647 2.39064 2.35042 -0.74567 -0.10453 3.13125 3.03191 -0.01549 -3.13018 -0.02455 0.01639 3.12201 -3.09618 0.02320 0.00066 3.12004 3.10171 -0.06772 0.00403 3.11779 -3.03954 0.11474 0.00158 -3.12733 -0.00343 3.12601 -3.10857 0.02087 -0.00451 3.12769 -3.12381 0.00839 -0.00491 3.13131 -3.11857 0.01765 0.01211 -3.13236 3.14089 -0.00358 -0.01124 3.13326 -3.14063 0.00387 0.00365 -3.13956 -3.12852 0.01146 0.00102 -3.13896 -3.13518 0.00802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000008 0.006960 0.001665 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.846370e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 17 17 17 6 16 16 16 17 27 5 6 7 8 9 10 11 18 13 19 14 20 12 21 12 22 23 15 24 15 25 26 28 29 30 1.4227 1.4277 1.2534 1.3743 1.4646 1.0207 1.4937 1.4249 1.4213 1.4221 1.4218 1.4119 1.4104 1.0956 1.4111 1.0944 1.4122 1.0962 1.4114 1.0913 1.413 1.0951 1.0953 1.4149 1.0961 1.4137 1.0959 1.0958 1.1014 1.1055 1.1057 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 16 16 17 5 5 6 4 4 8 1 1 4 4 4 11 5 5 13 5 5 14 6 6 12 7 7 12 10 10 11 8 8 15 9 9 15 13 13 14 1 1 2 3 3 3 28 28 29 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 16 17 27 27 6 7 7 8 9 9 4 10 10 11 18 18 13 19 19 14 20 20 12 21 21 12 22 22 11 23 23 15 24 24 15 25 25 14 26 26 2 3 3 28 29 30 29 30 30 123.072 122.1439 117.0667 120.7892 123.1512 119.8577 116.9905 121.7616 119.9585 118.2302 115.4835 122.2105 122.0771 121.7965 118.3871 119.7844 120.8094 119.4125 119.766 121.0008 119.3086 119.6715 119.2778 119.8579 120.8602 119.681 119.9698 120.3455 120.1673 119.4056 120.4268 120.4038 119.6181 119.9759 120.1982 119.7132 120.0878 119.3567 120.3219 120.3214 126.1313 106.7407 127.1253 108.0421 111.2241 111.2614 108.6458 108.6828 108.9136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 6 6 17 17 27 27 16 16 16 27 27 27 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 1 1 4 4 4 4 18 18 5 5 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 24 24 9 9 25 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 6 6 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 4 10 2 3 1 2 1 2 28 29 30 28 29 30 8 9 8 9 1 10 1 10 11 18 11 18 13 19 13 19 14 20 14 20 12 21 12 21 12 22 12 22 15 24 15 24 15 25 15 25 11 23 11 23 10 23 10 23 14 26 14 26 13 26 13 150.8944 -34.4987 -2.2206 178.3504 -179.7965 0.7819 0.0305 -179.391 -0.7408 -119.8987 118.4845 179.4385 60.2807 -61.3362 -45.6309 136.9796 134.6688 -42.7206 -5.9797 179.4054 173.7285 -0.8864 -179.3439 -1.404 0.9378 178.8777 -177.3915 1.3383 0.0414 178.7712 177.7112 -3.8837 0.2304 178.6355 -174.1616 6.568 0.0918 -179.1786 -0.198 179.1077 -178.1097 1.196 -0.261 179.1997 -178.9863 0.4743 -0.2844 179.4092 -178.6837 1.0098 0.69 -179.4705 179.9529 -0.2075 -0.6404 179.5217 -179.9434 0.2187 0.2079 -179.8838 -179.2508 0.6575 0.0621 -179.8462 -179.6303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 AuxInfo=1/0/N:17,15,13,14,11,12,8,9,7,10,5,4,6,16,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s5;s6;s7;s10s11;s8;s9;s13s14;s1s2s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309205 0.000000 2.242165 2.350142 0.000000 2.432980 3.378594 4.458265 0.000000 2.903475 3.570704 4.452590 1.477867 0.000000 1.406671 2.759431 3.560584 1.404592 2.527433 0.000000 3.691122 4.488497 5.786391 1.404670 2.499528 2.398654 0.000000 3.338310 3.086215 4.258179 2.495611 1.403331 3.254883 3.492835 0.000000 3.769287 4.830278 5.258039 2.494797 1.403266 3.525538 3.211729 2.430959 0.000000 2.390350 3.515764 4.330991 2.463770 3.823511 1.398866 2.811079 4.553061 4.762288 0.000000 4.163874 4.991649 6.296420 2.435498 3.786264 2.762636 1.397266 4.714682 4.514591 2.423280 0.000000 3.663314 4.588770 5.686608 2.826675 4.304459 2.399668 2.429283 5.147835 5.154341 1.396013 1.400264 0.000000 4.427921 4.107344 4.926319 3.775571 2.422548 4.559655 4.705228 1.396668 2.799939 5.901971 6.005730 6.513012 0.000000 4.758601 5.533235 5.806870 3.775745 2.423067 4.755648 4.503076 2.800064 1.397502 6.064233 5.852166 6.518963 2.422160 0.000000 5.036995 5.236420 5.663006 4.276094 2.798363 5.178687 5.118337 2.423740 2.423926 6.548082 6.488638 7.102306 1.398999 1.398618 0.000000 1.403584 1.208529 1.392240 3.262226 3.437289 2.412448 4.537273 3.275861 4.486962 3.279586 5.054800 4.547126 4.237384 5.225479 5.123530 0.000000 3.613459 2.905308 1.479843 5.580476 5.336249 4.844415 6.917506 4.781878 6.144095 5.653841 7.515455 6.971265 5.154098 6.431157 5.984251 2.462959 0.000000 4.581041 5.238368 6.595807 2.158034 2.700328 3.391124 1.090677 3.630556 3.135143 3.901727 2.160827 3.416511 4.639192 4.266773 4.904349 5.356410 7.637496 0.000000 3.291869 2.344876 4.026780 2.705369 2.165462 3.177590 3.644599 1.094155 3.420535 4.318066 4.664315 4.944336 2.167344 3.894174 3.417970 2.906784 4.452277 3.934285 0.000000 4.038211 5.481022 5.757335 2.705683 2.163052 3.658502 3.153408 3.416732 1.088450 4.706754 4.301402 4.960902 3.888381 2.161143 3.411391 5.017390 6.803116 3.085298 4.317691 0.000000 2.601017 3.664567 4.132195 3.439601 4.686687 2.159814 3.899035 5.300050 5.617148 1.088203 3.420108 2.174219 6.613631 6.868952 7.301290 3.319729 5.456045 4.989698 4.979348 5.568043 0.000000 5.252404 5.994340 7.380475 3.418279 4.653891 3.851731 2.155511 5.568079 5.263491 3.407828 1.089096 2.158942 6.802810 6.558862 7.232715 6.125716 8.584378 2.483314 5.526507 4.970712 4.320743 0.000000 4.540976 5.390910 6.440132 3.916069 5.393806 3.391795 3.414766 6.210707 6.219185 2.155882 2.162325 1.089429 7.585037 7.592806 8.191476 5.371459 7.724310 4.313361 5.941670 5.962338 2.508651 2.486568 0.000000 5.094832 4.313428 5.217068 4.648902 3.408720 5.318307 5.564466 2.155355 3.888701 6.618332 6.811408 7.267613 1.088766 3.409142 2.160339 4.621922 5.146005 5.503524 2.491796 4.977145 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3.434465 2.158867 5.770305 5.241237 5.263306 7.144390 4.575811 5.887627 6.261232 7.915786 7.536278 4.652092 5.939942 5.367651 3.012238 1.102642 7.743757 4.419090 6.627020 6.207067 8.979599 8.377877 4.565429 6.713359 5.795412 2.550756 1.788631 0.000000 4.351745 3.830421 2.112228 6.506610 6.344639 5.640091 7.834723 5.866722 7.096097 6.303507 8.336094 7.664087 6.223017 7.386551 6.985513 3.318639 1.104079 8.608450 5.541579 7.684387 5.940207 9.409616 8.331773 6.203049 8.160768 7.508624 2.495771 1.786408 1.797554 0.000000 0.5134257 0.4801972 0.2795329 -9.93131 -9.91475 -9.90972 -9.90652 -9.90616 -9.90484 -9.90366 -9.90048 -9.89985 -9.89972 -9.89857 -9.89389 -1.02880 -0.95234 -0.85282 -0.79458 -0.77487 -0.71062 -0.68949 -0.67496 -0.65992 -0.64079 -0.57597 -0.56597 -0.54506 -0.53620 -0.52685 -0.50189 -0.46934 -0.44067 -0.43547 -0.42743 -0.40842 -0.40741 -0.40235 -0.39656 -0.38616 -0.37532 -0.37201 -0.36991 -0.35963 -0.34799 -0.33452 -0.32579 -0.31875 -0.31310 -0.29724 -0.29407 -0.25760 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5.926745 4.346014 4.346004 8.497067 8.341930 9.394678 2.515778 2.516289 0.000000 2.296126 3.221279 1.020748 4.474812 4.305884 3.715495 5.858522 3.818301 5.269737 4.656571 6.507732 5.998943 4.452781 5.744717 5.392791 2.051119 2.171944 6.598757 3.442261 5.918565 4.575010 7.599137 6.810729 4.590477 6.662771 6.119827 0.000000 3.922087 2.458099 2.087416 6.220539 6.533418 5.024677 7.412075 5.973822 7.773384 5.292596 7.611540 6.663085 6.799615 8.424083 7.996671 2.539565 1.101430 8.344402 5.141040 8.374856 4.661663 8.658005 7.128116 6.709210 9.428275 8.742131 3.020391 0.000000 4.274456 3.677751 2.130560 6.515614 6.413008 5.591727 7.857770 5.575103 7.532839 6.250397 8.353363 7.639388 6.052659 7.891906 7.230252 3.217170 1.105486 8.647680 4.836752 8.290642 5.863577 9.436635 8.287357 5.756455 8.868432 7.802199 2.575645 1.792716 0.000000 4.269006 3.670713 2.131181 6.671045 6.781227 5.572424 7.954296 6.274436 7.811844 6.021004 8.290173 7.426815 6.904809 8.324916 7.918176 3.209700 1.105695 8.835901 5.677499 8.386525 5.470245 9.365200 7.968030 6.843603 9.227118 8.569263 2.581956 1.793302 1.799187 0.000000 0.5461350 0.3835619 0.2360654 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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7483 LenP2D= 24749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.70D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 193 193 194 194 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.220547019205 -745.196895360807 0.023651658398 -745.418128411041 -0.221233050234 -745.401566675078 0.016561735963 -745.502667753188 -0.101101078109 -745.523852674606 -0.021184921418 -745.524365521806 -0.000512847200 -745.524563283338 -0.000197761532 -745.524568458814 -0.000005175476 -745.524651512278 -0.000083053464 -745.524651003847 0.000000508431 -745.524651866099 -0.000000862251 -745.524651914097 -0.000000047999 -745.524651937757 -0.000000023660 -745.524651940281 -0.000000002524 -745.524651940298 -0.000000000017 -745.524651940313 -0.000000000015 -745.524651940 17 7.425435050192e+02 -4.024379167127e+03 1.393169126938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.60875522e-01 -4.01172022e-01 7.24921461e-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 8 8 7 6 6 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 -0.002401989 -0.000677112 0.014438902 -0.000427206 0.002332258 -0.063602991 -0.015604172 -0.002642796 -0.018050319 0.001160788 0.000836821 -0.000885751 0.007008796 -0.001319193 0.001995622 0.002985587 -0.000075834 0.002205433 -0.003115356 0.006314696 -0.000883272 0.004070786 -0.005157866 -0.008466988 0.001204624 0.004400205 0.003560239 0.000039563 -0.001782924 0.000273286 0.004902553 0.009999366 -0.001987833 0.011940538 0.001992435 -0.001453188 -0.005007233 -0.004973070 -0.007046841 -0.006072901 0.004722751 0.007447610 -0.010382892 -0.001386569 -0.000249657 0.003009867 -0.020514019 0.063347465 0.008771666 -0.005680876 -0.000371493 -0.002425822 0.001961210 -0.000910579 0.000081763 0.000771849 0.000044177 0.002707989 0.002313240 0.003407029 0.001448119 -0.003318160 0.001804985 0.001785332 0.003970866 -0.000866632 0.004141320 0.000700785 -0.000081580 -0.002111066 -0.002443180 -0.003698892 -0.003038095 0.002114228 0.003655883 -0.005615770 -0.000530143 0.000015406 0.004143984 0.004524825 0.000723331 0.001134545 0.003183842 0.005056349 -0.002988752 0.001158473 0.001013013 -0.001346567 -0.000796106 -0.000432714 0.063602991 0.010816308 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.537378892069 -745.537422628627 -0.000043736557 -745.537422616432 0.000000012194 -745.537422802051 -0.000000185619 -745.537422877361 -0.000000075310 -745.537422891219 -0.000000013858 -745.537422891498 -0.000000000279 -745.537422891549 -0.000000000050 -745.537422891557 -0.000000000008 -745.537422892 9 7.418133666264e+02 -3.956710687727e+03 1.359662172085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809421 -18.751264 -14.038731 -10.053049 -9.971073 -9.937612 -9.920990 -9.918696 -9.908156 -9.907691 -9.906806 -9.906532 -9.906276 -9.905286 -9.905201 -9.905168 -9.904456 -1.013937 -0.940260 -0.860173 -0.788661 -0.768977 -0.707133 -0.690037 -0.673689 -0.659232 -0.646724 -0.579472 -0.566504 -0.547087 -0.537499 -0.523280 -0.502256 -0.468151 -0.439549 -0.437753 -0.426102 -0.416917 -0.409128 -0.397950 -0.391826 -0.382695 -0.381625 -0.375512 -0.370207 -0.358577 -0.346823 -0.337896 -0.322777 -0.315819 -0.313791 -0.301384 -0.298022 -0.277473 -0.245938 -0.233068 -0.229330 -0.225155 -0.215355 -0.199411 -0.059032 -0.039596 -0.036471 -0.014093 -0.004618 0.046735 0.068487 0.088773 0.097073 0.101601 0.102908 0.115742 0.129893 0.134134 0.138867 0.139672 0.141301 0.145350 0.151167 0.157883 0.168760 0.171812 0.183077 0.204345 0.210878 0.214502 0.220201 0.221361 0.225333 0.241844 0.249546 0.258914 0.267799 0.270928 0.283250 0.285087 0.286459 0.299533 0.316090 0.323476 0.329498 0.335720 0.341125 0.357942 0.359527 0.362966 0.367838 0.372730 0.382777 0.385235 0.386214 0.394600 0.396999 0.406423 0.414695 0.417114 0.424139 0.429234 0.432572 0.450410 0.455689 0.469604 0.470507 0.486637 0.497172 0.504051 0.510226 0.529796 0.538311 0.560412 0.576209 0.599285 0.605009 0.610227 0.623185 0.627082 0.631861 0.641777 0.649540 0.677044 0.686937 0.719552 0.742354 0.765211 0.782194 0.814817 0.837523 0.849396 0.881340 0.893328 0.905341 0.913653 0.925179 0.936435 0.944390 0.958616 0.979455 1.001412 1.012040 1.034820 1.051106 1.058723 1.084063 1.092655 1.116540 1.147267 1.155545 1.173748 1.215662 1.229373 1.260305 1.289290 1.306407 1.335463 1.402297 1.468239 1.504134 1.656457 1.725606 22.262823 22.365977 22.435261 22.531476 22.536072 22.555578 22.578223 22.603960 22.658295 22.665604 22.679756 22.712677 22.778574 22.783199 31.460429 41.525678 41.535213 29.115286 29.117489 22.046257 15.959834 15.956120 15.958177 15.953464 15.954410 15.955749 15.954438 15.955936 15.955651 15.956210 15.954662 15.955426 15.954384 15.954661 2.439262 2.745153 2.060560 1.534960 1.511150 1.588324 1.682979 1.609188 1.664288 1.673318 1.731804 1.529053 1.508791 1.529196 1.502010 1.488379 1.135051 1.353013 1.445301 1.367162 1.432213 1.386575 1.632431 1.612358 1.497566 1.345403 1.268471 1.253846 1.283287 1.672635 1.223347 1.213609 1.471837 1.540165 1.474172 1.490610 1.866136 1.253729 2.270724 1.892792 1.224663 1.371379 1.471638 1.444610 1.571203 1.394638 1.560200 2.274901 2.034925 1.669705 1.700375 1.364919 1.541539 1.405845 1.623960 1.155960 1.164636 1.124505 1.164600 1.173798 1.249927 1.462254 1.254136 1.309723 1.414475 1.922088 1.759833 1.061682 0.885363 1.190254 1.413542 1.322263 1.402642 1.336056 1.290398 1.458457 1.460930 1.358574 1.673020 1.843297 1.383995 1.314544 2.183792 1.547096 2.137089 1.576951 1.754403 1.591874 1.733645 1.704928 1.670410 1.861399 1.622879 1.718797 1.505975 1.906437 1.959439 1.723870 1.855149 1.840141 1.854214 2.051641 2.149531 1.804202 2.035447 2.053527 1.849300 2.046726 2.334108 2.182871 2.224248 2.230101 2.224250 2.239822 2.190684 2.129659 2.663419 2.255108 2.326224 2.749573 2.841512 2.047759 2.105296 2.337023 2.717992 2.556013 2.653720 2.415773 2.610062 2.777969 2.801980 2.874678 2.827749 2.911651 2.944497 2.921426 2.846443 2.918590 2.888622 2.968551 2.908602 2.929250 2.866257 2.939439 2.661914 2.574838 2.589692 2.643091 2.563702 2.951329 2.577219 2.590525 3.164636 2.722221 2.928787 3.037115 3.154714 3.324423 2.896713 2.956991 5.057845 5.382109 57.410061 57.394518 57.405076 57.407868 57.394335 57.406537 57.405221 57.401774 57.402426 57.395771 57.397497 57.395893 57.384820 57.378746 80.073904 105.848956 105.842422 7.418133666264D+02 PT5317.500S Thu Mar 1 23:37:21 2018 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 O O N C C 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 -0.324756 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13229 0.85942 0.94025 0.89715 1.23206 0.97626 1.24041 0.42894 0.17704 0.45888 1.13252 0.85919 0.97444 0.85020 1.05649 1.26883 1.05944 0.28509 0.42977 0.34549 1.15909 0.83130 0.82049 0.69346 1.03964 0.95674 1.13088 0.26277 0.09352 0.38770 1.17432 0.81382 0.75003 0.47778 0.90593 0.91261 0.79328 -0.10892 -0.14022 0.24512 1.17437 0.81387 0.75417 0.44953 0.89814 0.86061 0.83749 -0.12407 -0.01253 0.00070 1.17444 0.81384 0.76923 0.35919 0.92070 0.77261 0.83544 -0.01607 -0.07225 0.19911 1.17439 0.81400 0.75238 0.55471 0.92730 0.92264 0.76098 0.07124 0.14748 0.24630 1.17440 0.81399 0.75425 0.55192 0.92232 0.84963 0.83453 0.05579 0.19946 0.21332 1.17439 0.81400 0.75150 0.56176 0.92366 0.84871 0.83761 0.08060 0.21594 0.20433 1.17434 0.81406 0.75192 0.53896 0.90425 0.95404 0.77071 0.07678 0.10638 0.24468 1.17439 0.81415 0.75278 0.53107 0.91545 0.93280 0.76303 0.01599 0.10653 0.24830 1.17441 0.81413 0.75510 0.53769 0.94109 0.90867 0.75399 0.13685 -0.03958 0.24566 1.17442 0.81414 0.75464 0.52258 0.92032 0.85000 0.83474 0.02537 0.16980 0.17260 1.17442 0.81414 0.75464 0.52508 0.91868 0.85116 0.83479 0.01910 0.16377 0.17665 1.17442 0.81417 0.75512 0.53389 0.93745 0.83988 0.82421 0.14667 0.10090 0.11750 1.17454 0.81435 0.79886 0.14071 0.84754 0.80655 0.80731 0.08393 0.11485 0.13627 1.17424 0.81445 0.73200 0.69802 0.97221 0.76923 0.95067 0.21569 0.07528 0.20325 0.51592 0.23438 0.51620 0.24072 0.51618 0.23852 0.50900 0.21074 0.51576 0.25581 0.51543 0.25396 0.51635 0.25844 0.51622 0.25858 0.51605 0.25550 0.48846 0.17236 0.50470 0.22375 0.51109 0.25799 0.51103 0.25748 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 O O N C C 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 -0.342690 -0.261468 -0.375578 0.176239 0.347723 0.243752 -0.371420 -0.369611 -0.412513 -0.336131 -0.254490 -0.228020 -0.238611 -0.232412 -0.244202 0.275094 -0.605039 0.249699 0.243076 0.245296 0.280262 0.228431 0.230606 0.225205 0.225204 0.228450 0.339185 0.271548 0.230924 0.231490 0.00000 -8.34536634e-01 -4.26337714e-01 5.59476064e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1212 -1.0836 1.4220 2.7741 -92.4220 -79.9116 -103.0427 8.3419 2.3812 -0.6084 -0.6299 11.8805 -11.2506 8.3419 2.3812 -0.6084 -11.0112 -39.1327 12.2835 -11.5199 30.6807 10.6232 -10.6156 4.0493 23.6573 -20.2561 -2544.2258 -2535.9299 -281.5622 259.1977 79.8189 298.0936 -125.8185 81.5024 -121.2103 -974.4005 -556.1453 -552.7046 -28.4950 11.7479 74.6638 0 -745.5374229 4.491E-9 1.635E-5 -0.468317,8.8328591,-8.3645421,6.2019645,1.7703559,-0.4523175 C01 [X(C14H13N1O2)] -0.8345366 -0.4263377 0.5594761 @ -0.000019740 0.000066217 0.000032932 -0.000034229 0.000012296 0.000022241 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-0.000005639 -0.000002309 0.000002467 -0.000003780 214.1552999999999 AuxInfo=1/0/N:17,15,13,14,11,12,8,9,7,10,5,4,6,16,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s5;s6;s7;s10s11;s8;s9;s13s14;s1s2s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000267983 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:17,15,13,14,11,12,8,9,7,10,5,4,6,16,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s5;s6;s7;s10s11;s8;s9;s13s14;s1s2s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13184.inp" -scrdir="/scratch/" chk=000267983-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 000267983 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 16 16 14 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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| 0.000171 0.000044 0.025434 0.006055 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.059393e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1109.6976851449 196 460 196 60 60 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 30 30 30 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 0 214.1552999999999 AuxInfo=1/0/N:17,15,13,14,11,12,8,9,7,10,5,4,6,16,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s5;s6;s7;s10s11;s8;s9;s13s14;s1s2s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.391525 0.000000 2.248784 2.353458 0.000000 2.408130 4.260746 4.611352 0.000000 2.857150 4.990901 4.706136 1.493701 0.000000 1.422741 2.948883 3.612390 1.424922 2.566980 0.000000 3.698721 5.241809 5.935997 1.421250 2.522871 2.426638 0.000000 2.941888 4.801370 4.226844 2.547518 1.422111 3.161850 3.711931 0.000000 4.058854 6.320788 5.832384 2.524618 1.421791 3.739952 3.046508 2.440638 0.000000 2.481772 2.953926 4.323738 2.482086 3.864814 1.411915 2.820692 4.525632 4.930760 0.000000 4.229653 5.257873 6.406778 2.474144 3.831058 2.812034 1.410357 4.925277 4.419424 2.448084 0.000000 3.754452 4.267522 5.720454 2.858974 4.352284 2.436126 2.441172 5.250722 5.200295 1.411412 1.413014 0.000000 4.160683 5.996367 5.035684 3.840398 2.463609 4.537114 4.888373 1.411130 2.817692 5.919995 6.192300 6.624019 0.000000 5.013342 7.270815 6.441874 3.827797 2.466609 4.958741 4.407749 2.822158 1.412217 6.236591 5.800936 6.586212 2.441646 0.000000 5.061936 7.138488 6.101754 4.348490 2.855588 5.288709 5.178482 2.452384 2.449737 6.660820 6.569676 7.204884 1.414907 1.413677 0.000000 1.427660 1.253386 1.374251 3.701141 4.167669 2.505836 4.901931 3.932069 5.428310 3.038282 5.206642 4.434088 5.046195 6.282558 6.127479 0.000000 3.657213 2.919939 1.464562 6.020666 6.123689 4.948418 7.315488 5.508927 7.261804 5.463425 7.687898 6.870396 6.190781 7.790721 7.318151 2.484992 0.000000 4.571312 6.244186 6.778222 2.168166 2.706297 3.419137 1.095615 3.926530 2.788458 3.916084 2.173616 3.433625 4.879162 4.024689 4.928001 5.834574 8.183598 0.000000 2.576428 3.984194 3.621250 2.764127 2.179121 2.947629 3.985345 1.094351 3.434174 4.207515 4.992365 5.077489 2.173069 3.916383 3.441131 3.246382 4.797044 4.402684 0.000000 4.516164 6.765607 6.447748 2.726426 2.179236 3.963994 2.820385 3.435249 1.096213 4.944215 4.072815 4.984408 3.913731 2.174565 3.440090 5.938037 7.905909 2.432807 4.342358 0.000000 2.728519 2.380758 4.054736 3.463179 4.737631 2.172276 3.911944 5.217632 5.858784 1.091339 3.442133 2.182502 6.593422 7.112526 7.434739 2.772528 4.981429 5.007278 4.748844 5.920779 0.000000 5.324232 6.270255 7.498983 3.460427 4.697570 3.907084 2.175169 5.834154 5.091815 3.441951 1.095082 2.181585 7.033267 6.434057 7.299205 6.285439 8.767876 2.501712 5.956026 4.601799 4.351392 0.000000 4.644935 4.742596 6.432863 3.954186 5.447478 3.427099 3.437370 6.320504 6.270578 2.170177 2.182598 1.095257 7.703258 7.664349 8.299661 5.120482 7.459274 4.343343 6.083702 5.991226 2.509030 2.520946 0.000000 4.682192 6.217603 5.128924 4.717979 3.451979 5.235460 5.814589 2.172899 3.913698 6.592487 7.061995 7.391922 1.096078 3.436765 2.180152 5.309487 6.086405 5.853658 2.496145 5.009782 7.160668 7.925503 8.445550 0.000000 5.980710 8.286750 7.410003 4.698340 3.454667 5.872882 5.086478 3.918013 2.174754 7.089558 6.444332 7.330163 3.437566 1.095897 2.180097 7.281921 8.758451 4.556842 5.012262 2.498120 7.991521 6.963112 8.380935 4.346665 0.000000 6.053912 8.079371 6.880620 5.444175 3.951354 6.364207 6.244682 3.445706 3.443966 7.745176 7.643436 8.300058 2.183605 2.182492 1.095766 7.043606 8.002327 5.926746 4.346014 4.346005 8.497067 8.341930 9.394679 2.515777 2.516289 0.000000 2.296126 3.221279 1.020748 4.474812 4.305884 3.715495 5.858522 3.818301 5.269737 4.656571 6.507732 5.998943 4.452780 5.744717 5.392791 2.051119 2.171944 6.598757 3.442261 5.918565 4.575010 7.599137 6.810730 4.590477 6.662771 6.119827 0.000000 3.922087 2.458099 2.087416 6.220538 6.533418 5.024676 7.412075 5.973822 7.773384 5.292596 7.611540 6.663085 6.799615 8.424083 7.996671 2.539564 1.101430 8.344401 5.141040 8.374855 4.661663 8.658005 7.128116 6.709210 9.428275 8.742131 3.020391 0.000000 4.274456 3.677752 2.130561 6.515614 6.413008 5.591727 7.857771 5.575103 7.532840 6.250398 8.353363 7.639388 6.052659 7.891907 7.230253 3.217170 1.105486 8.647680 4.836752 8.290642 5.863578 9.436635 8.287358 5.756456 8.868433 7.802199 2.575646 1.792717 0.000000 4.269006 3.670713 2.131182 6.671046 6.781227 5.572424 7.954296 6.274436 7.811844 6.021004 8.290174 7.426815 6.904808 8.324917 7.918177 3.209700 1.105695 8.835901 5.677500 8.386525 5.470246 9.365200 7.968031 6.843604 9.227119 8.569262 2.581956 1.793303 1.799187 0.000000 C14H13NO2 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 0 214.1552999999999 AuxInfo=1/0/N:17,15,13,14,11,12,8,9,7,10,5,4,6,16,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s5;s6;s7;s10s11;s8;s9;s13s14;s1s2s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5461350 0.3835619 0.2360654 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= 8256 NPrTT= 42591 LenC2= 7483 LenP2D= 24749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.70D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.233280099120 -745.131880815257 0.101399283863 -745.402928480268 -0.271047665011 -745.446535700780 -0.043607220512 -745.528850577730 -0.082314876950 -745.536673776321 -0.007823198591 -745.537197945129 -0.000524168808 -745.537329649334 -0.000131704205 -745.537335362141 -0.000005712807 -745.537434383105 -0.000099020964 -745.537434542233 -0.000000159128 -745.537434780237 -0.000000238004 -745.537434978860 -0.000000198623 -745.537435016411 -0.000000037551 -745.537435018624 -0.000000002212 -745.537435018635 -0.000000000012 -745.537435018680 -0.000000000045 -745.537435018665 0.000000000015 -745.537435019 18 7.418133591484e+02 -3.956710410722e+03 1.359661931410e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202008. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.77D-15 1.08D-09 XBig12= 4.35D+02 1.10D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 9.59D+01 1.83D+00. 90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 4.24D-01 6.35D-02. 90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 1.40D-04 9.57D-04. 71 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 3.43D-08 1.86D-05. 11 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 3.96D-12 1.34D-07. 2 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 9.77D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 444 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.047 -13.490 214.436 -11.706 -3.537 88.744 357.499 -36.928 402.478 -40.892 -7.692 157.600 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1705.300S Thu Mar 1 23:44:40 2018 -18.80943 -18.75127 -14.03873 -10.05306 -9.97106 -9.93761 -9.92099 -9.91869 -9.90816 -9.90769 -9.90681 -9.90653 -9.90628 -9.90529 -9.90520 -9.90517 -9.90446 -1.01394 -0.94027 -0.86017 -0.78866 -0.76898 -0.70713 -0.69004 -0.67369 -0.65923 -0.64672 -0.57947 -0.56650 -0.54709 -0.53750 -0.52328 -0.50226 -0.46815 -0.43955 -0.43775 -0.42611 -0.41692 -0.40913 -0.39795 -0.39183 -0.38270 -0.38162 -0.37551 -0.37021 -0.35858 -0.34682 -0.33790 -0.32278 -0.31582 -0.31379 -0.30138 -0.29802 -0.27748 -0.24594 -0.23308 -0.22933 -0.22516 -0.21535 -0.19941 -0.05903 -0.03959 -0.03647 -0.01410 -0.00462 0.04673 0.06848 0.08878 0.09707 0.10160 0.10291 0.11574 0.12989 0.13414 0.13886 0.13967 0.14130 0.14535 0.15115 0.15788 0.16873 0.17180 0.18307 0.20435 0.21089 0.21448 0.22020 0.22135 0.22529 0.24186 0.24955 0.25892 0.26780 0.27092 0.28324 0.28509 0.28644 0.29950 0.31610 0.32349 0.32948 0.33573 0.34110 0.35794 0.35956 0.36295 0.36784 0.37274 0.38277 0.38526 0.38618 0.39457 0.39700 0.40638 0.41468 0.41710 0.42412 0.42922 0.43258 0.45043 0.45568 0.46963 0.47050 0.48663 0.49718 0.50406 0.51022 0.52979 0.53833 0.56043 0.57623 0.59928 0.60501 0.61024 0.62322 0.62708 0.63188 0.64176 0.64954 0.67702 0.68697 0.71955 0.74236 0.76519 0.78223 0.81482 0.83753 0.84940 0.88131 0.89332 0.90533 0.91365 0.92518 0.93645 0.94439 0.95861 0.97947 1.00141 1.01207 1.03481 1.05108 1.05871 1.08404 1.09266 1.11654 1.14726 1.15561 1.17374 1.21566 1.22938 1.26030 1.28930 1.30640 1.33542 1.40222 1.46823 1.50411 1.65639 1.72562 22.26282 22.36596 22.43526 22.53147 22.53607 22.55557 22.57823 22.60396 22.65830 22.66561 22.67975 22.71268 22.77857 22.78320 31.46043 41.52567 41.53520 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 O O N C C 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 -0.342721 -0.261329 -0.375428 0.176257 0.347863 0.244057 -0.371393 -0.369817 -0.412598 -0.336280 -0.254519 -0.228028 -0.238584 -0.232414 -0.244187 0.274743 -0.605057 0.249714 0.243159 0.245296 0.280256 0.228441 0.230590 0.225189 0.225202 0.228458 0.339169 0.271562 0.230921 0.231477 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C C C C C C C C -0.342721 -0.261329 -0.036259 0.176257 0.347863 0.244057 -0.121679 -0.126658 -0.167302 -0.056024 -0.026078 0.002562 -0.013394 -0.007211 -0.015729 0.274743 0.128902 0.00000 2.07620020e-01 -9.18034240e-01 -5.52632214e-01 1.96046890e+02 -1.34899118e+01 2.14435725e+02 -1.17063909e+01 -3.53741923e+00 8.87442255e+01 -1.5565 -0.0010 0.0003 0.0004 2.9548 8.2804 19.3857 38.0767 49.3372 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3121 38.0687 49.3253 81.3823 85.8523 105.4246 138.7499 159.5213 211.1909 237.1798 253.3803 296.4945 323.1379 377.9314 404.1107 407.4160 473.9065 523.9847 557.4637 596.6846 602.7034 607.4513 618.3692 669.0991 684.5449 703.9281 718.6725 735.5263 762.3759 777.1129 796.3298 851.3510 863.9103 893.1103 920.1172 944.5340 974.1876 980.2972 988.3664 992.4702 995.4392 1035.1135 1047.4635 1076.7147 1082.2070 1113.9176 1126.6338 1146.5786 1170.0046 1172.3233 1179.0816 1192.9638 1212.2034 1261.6058 1290.5395 1317.5761 1369.3513 1373.5905 1423.8442 1431.7880 1441.8152 1457.6877 1469.5777 1483.9242 1498.2769 1514.6437 1576.8116 1590.3801 1606.0076 1612.4047 1694.5553 2981.3195 3059.2754 3114.1435 3122.0226 3129.1169 3131.5388 3142.6471 3144.7339 3155.5906 3163.7905 3167.3757 3195.8044 3570.7479 6.0307 4.4449 4.3019 4.4436 4.2988 1.0932 4.1180 3.3219 4.7714 5.5106 5.6942 5.4594 4.6201 5.0628 3.8641 3.1859 3.6611 3.7449 3.4662 1.1613 5.6695 6.6395 6.3230 6.5851 10.9527 1.7925 4.3574 2.9857 1.4998 1.8996 5.2088 1.2515 1.4205 4.4018 1.4399 1.3895 1.4002 1.3579 5.2410 1.3162 6.8213 2.1001 2.3925 3.2369 1.7688 1.9439 1.2836 1.6959 1.7099 1.0517 1.3403 1.1274 2.5133 1.7316 2.1369 1.3697 5.6285 7.8547 2.3214 1.1619 2.3111 1.4528 1.9986 1.0437 2.6316 1.4067 5.8450 6.7140 6.7641 6.1490 9.4704 1.0354 1.1026 1.0983 1.0845 1.0877 1.0859 1.0929 1.0916 1.0962 1.0984 1.1003 1.0953 1.0773 0.0013 0.0038 0.0062 0.0173 0.0187 0.0072 0.0467 0.0498 0.1254 0.1826 0.2154 0.2828 0.2842 0.4261 0.3718 0.3116 0.4845 0.6058 0.6347 0.2436 1.2134 1.4435 1.4245 1.7370 3.0240 0.5233 1.3260 0.9517 0.5136 0.6759 1.9462 0.5344 0.6246 2.0687 0.7182 0.7304 0.7830 0.7689 3.0165 0.7639 3.9824 1.3258 1.5466 2.2109 1.2205 1.4211 0.9599 1.3136 1.3791 0.8516 1.0979 0.9453 2.1760 1.6239 2.0969 1.4010 6.2183 8.7316 2.7729 1.4034 2.8306 1.8189 2.5431 1.3541 3.4806 1.9014 8.5624 10.0054 10.2791 9.4189 16.0225 5.4223 6.0801 6.2756 6.2279 6.2750 6.2741 6.3594 6.3606 6.4311 6.4776 6.5037 6.5908 8.0932 3.1802 4.2367 0.4810 2.0252 1.3749 0.1815 2.6621 1.8096 0.2889 0.3970 1.6469 9.4167 5.6700 11.7516 0.7024 0.2464 6.1299 5.7534 2.0832 115.3725 11.2766 12.9560 0.3718 1.6606 31.3190 42.5132 8.2817 32.4020 87.5905 17.1964 5.3363 0.4702 4.9234 65.0376 1.7547 1.9483 0.3794 0.4239 0.5655 0.2471 10.7017 1.8330 3.7428 135.3389 49.2165 149.1643 0.0813 92.9929 291.5295 0.0737 180.6161 4.5674 2.5232 9.1535 0.1862 0.9872 2.6728 1.2760 51.5216 27.9654 16.0310 201.5377 43.0911 15.1558 30.0399 120.3081 1.0815 3.7960 3.5256 5.0350 262.7513 80.1292 34.1359 3.5812 3.4115 3.3788 1.8168 31.9742 8.4431 40.5559 30.3657 11.5873 2.2820 35.6965 8 8 7 6 6 6 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