Gaussian 09 GINC-KIMIK2033 CBGUSER 000271746 EM64L-G09RevD.01 15-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 178.12319999999994 0 1 AuxInfo=1/0/N:14,12,13,10,11,5,6,7,4,9,8,3,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,13.1/rA:27OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4s5;s1s4;s1s2s3;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s7;s7;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24856.inp" -scrdir="/scratch/" chk=000271746.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271746 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 16 16 14 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 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 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 7 8 8 8 9 22 5 6 7 15 6 16 17 18 19 20 21 10 11 12 23 13 24 14 25 14 26 27 1.4645 1.388 1.2112 1.3986 1.4319 1.0247 1.5222 1.5227 1.5077 1.0975 1.5119 1.0872 1.093 1.0879 1.088 1.1063 1.1058 1.4102 1.405 1.3954 1.0866 1.3955 1.0947 1.3987 1.09 1.3988 1.0905 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 9 5 5 6 6 7 4 4 6 6 16 4 4 5 5 18 1 1 1 4 4 20 1 1 2 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 22 22 7 15 7 15 15 16 17 16 17 17 18 19 18 19 19 4 20 21 20 21 21 2 3 3 10 11 11 12 23 23 13 24 24 14 25 25 14 26 26 13 27 27 116.1755 124.8148 117.5288 117.6454 119.5772 117.9937 118.9563 118.5892 112.6283 119.4253 118.8527 120.0094 119.9008 110.464 119.87 119.0619 119.5312 119.8006 110.4482 108.9505 100.8368 109.0505 112.7521 113.6631 110.7543 124.0134 106.5734 129.4028 117.0874 122.1781 120.7344 119.066 121.0337 119.9003 119.0756 120.6492 120.2752 120.6335 119.4804 119.8861 120.7382 119.3508 119.911 119.7523 120.1154 120.1324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 9 9 22 22 8 8 22 22 7 7 15 15 7 7 15 15 5 5 5 6 6 6 15 15 15 16 16 17 17 3 3 11 11 3 3 10 10 9 9 23 23 9 9 24 24 10 10 25 25 11 11 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 8 8 8 8 8 8 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 20 21 2 3 1 2 1 2 10 11 10 11 16 17 16 17 18 19 18 19 1 20 21 1 20 21 1 20 21 18 19 18 19 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27 84.8041 -156.3758 -39.773 7.2464 -173.8249 -177.3094 1.5414 1.4541 -179.6951 179.2163 -0.9286 0.4541 -179.6908 142.0022 1.7327 -1.3876 -141.657 0.1741 -141.0937 143.5263 2.2585 -88.3053 160.6215 33.5144 -157.6901 91.2368 -35.8703 56.9089 -54.1642 178.7286 -141.5465 0.3737 1.3803 143.3005 179.8233 -0.1613 -0.0339 179.9815 -179.8301 0.168 0.0198 -179.9821 0.0263 -179.986 -179.9889 -0.0012 0.0022 -179.9955 -179.9959 0.0064 -0.0048 179.9878 -179.9924 0.0001 -0.0098 179.9977 179.9879 -0.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5503 LenP2D= 18501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 8.36D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00367 0.00889 0.01263 0.01429 0.01596 0.01774 0.01800 0.01961 0.02003 0.02053 0.02083 0.02105 0.02109 0.02118 0.02128 0.02131 0.02222 0.02945 0.03043 0.03413 0.03721 0.05718 0.06070 0.06912 0.08341 0.10074 0.10445 0.11845 0.13842 0.15414 0.15878 0.15996 0.16000 0.16001 0.16006 0.16013 0.16123 0.17234 0.21981 0.22005 0.22869 0.23390 0.23652 0.24816 0.25256 0.25859 0.26647 0.28564 0.30060 0.30964 0.32041 0.33031 0.33294 0.34012 0.34465 0.34576 0.34758 0.34834 0.34983 0.35058 0.35122 0.35166 0.35190 0.37654 0.41118 0.41593 0.43141 0.43893 0.44530 0.45482 0.45983 0.48109 0.48924 0.51693 0.87952 RFO step: Lambda=-1.41420374D-07. 1 2 0.00106232 0.00000064 0.00000054 0.00000030 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 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 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 2.82593 2.66332 2.37510 2.61719 2.68785 1.93202 2.90457 2.91259 2.85677 2.07049 2.89957 2.06687 2.06593 2.06887 2.06618 2.08397 2.08843 2.68572 2.68384 2.66336 2.07424 2.66760 2.06315 2.67306 2.07047 2.67172 2.07093 2.06932 2.02272 2.23422 2.00081 2.04815 2.09740 2.03888 2.06459 2.03424 1.99811 2.05440 2.04349 2.06162 2.06110 2.00446 2.05705 2.05787 2.05457 2.07254 1.99343 1.94544 1.80468 1.89296 1.95089 1.94212 1.92251 2.17783 1.87650 2.22875 2.04666 2.14584 2.09069 2.09814 2.09224 2.09281 2.08085 2.08714 2.11519 2.10029 2.08483 2.09807 2.11657 2.07508 2.09154 2.07984 2.10056 2.10278 1.61403 -2.57072 -0.52993 0.07589 -3.08004 -3.12198 0.00473 0.01462 3.14133 3.13225 -0.01131 -0.00424 3.13539 2.52281 0.02197 -0.02901 -2.52986 0.04761 -2.45878 2.53765 0.03126 -1.49030 2.78283 0.62525 -2.70572 1.56742 -0.59016 1.07444 -0.93561 -3.09319 -2.52410 0.00236 0.01750 2.54396 3.13919 -0.00261 -0.00050 3.14089 -3.13906 0.00286 0.00051 -3.14075 0.00021 3.14141 -3.14118 0.00002 -0.00024 3.14158 3.14102 -0.00035 0.00006 3.14136 -3.14114 0.00016 -0.00005 -3.14135 3.14132 0.00002 0.00003 0.00005 0.00019 -0.00001 -0.00013 0.00003 0.00000 -0.00001 0.00003 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00004 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00004 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00007 0.00002 -0.00009 0.00005 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00000 -0.00004 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00008 -0.00009 0.00006 0.00003 0.00003 -0.00005 -0.00002 -0.00001 0.00002 -0.00002 -0.00010 -0.00003 0.00007 0.00005 -0.00004 -0.00003 -0.00002 0.00003 0.00004 0.00006 -0.00013 0.00001 0.00001 0.00005 0.00000 0.00004 -0.00004 -0.00001 0.00004 -0.00006 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00065 0.00061 0.00055 0.00006 0.00027 -0.00018 0.00005 -0.00018 0.00004 -0.00006 -0.00001 -0.00006 0.00000 0.00006 0.00015 0.00005 0.00014 0.00007 0.00009 0.00008 0.00009 -0.00004 0.00008 0.00004 -0.00006 0.00006 0.00002 -0.00005 0.00007 0.00003 -0.00005 0.00004 0.00011 0.00020 0.00005 0.00004 0.00000 -0.00002 -0.00005 -0.00005 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00017 0.00008 0.00016 0.00007 -0.00024 0.00004 0.00007 -0.00002 0.00002 0.00004 -0.00014 0.00003 0.00002 0.00004 0.00003 -0.00001 -0.00001 0.00000 -0.00004 -0.00007 0.00004 -0.00003 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00023 -0.00005 -0.00006 0.00011 0.00001 0.00010 0.00006 -0.00006 -0.00005 -0.00003 0.00009 0.00014 -0.00008 -0.00007 0.00014 -0.00003 0.00007 0.00001 -0.00014 0.00003 0.00007 0.00006 -0.00012 -0.00003 0.00000 0.00018 0.00015 -0.00032 0.00007 -0.00006 -0.00002 0.00004 -0.00001 -0.00003 -0.00001 0.00003 -0.00001 -0.00003 -0.00003 0.00006 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00001 0.00073 0.00064 0.00071 -0.00056 -0.00053 -0.00077 -0.00074 -0.00014 -0.00011 0.00075 0.00074 0.00011 0.00010 -0.00022 -0.00017 -0.00032 -0.00027 -0.00008 0.00001 -0.00017 -0.00008 0.00097 0.00094 0.00105 0.00102 0.00099 0.00110 0.00111 0.00109 0.00119 0.00007 -0.00007 0.00001 -0.00013 -0.00004 0.00001 -0.00003 0.00002 0.00006 0.00004 0.00005 0.00003 -0.00001 0.00001 -0.00005 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00015 0.00004 0.00016 0.00002 -0.00026 0.00004 0.00006 0.00000 0.00004 0.00003 -0.00010 0.00003 0.00001 0.00004 0.00003 -0.00002 0.00000 0.00000 -0.00005 -0.00006 0.00004 -0.00003 0.00003 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00015 -0.00014 -0.00001 0.00015 0.00005 0.00005 0.00004 -0.00007 -0.00003 -0.00004 -0.00001 0.00011 -0.00001 -0.00003 0.00010 -0.00005 0.00005 0.00003 -0.00009 0.00009 -0.00007 0.00007 -0.00011 0.00002 0.00000 0.00022 0.00011 -0.00033 0.00011 -0.00012 0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00006 0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00002 0.00138 0.00125 0.00126 -0.00050 -0.00027 -0.00094 -0.00069 -0.00032 -0.00007 0.00069 0.00074 0.00005 0.00010 -0.00016 -0.00002 -0.00027 -0.00013 -0.00001 0.00010 -0.00010 0.00001 0.00093 0.00103 0.00109 0.00096 0.00106 0.00112 0.00106 0.00116 0.00123 0.00002 -0.00003 0.00012 0.00007 0.00002 0.00004 -0.00003 0.00000 0.00001 0.00000 0.00006 0.00005 -0.00002 0.00000 -0.00005 -0.00003 -0.00004 -0.00004 -0.00003 -0.00002 0.00004 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 2.82608 2.66336 2.37525 2.61722 2.68759 1.93206 2.90462 2.91259 2.85681 2.07052 2.89947 2.06690 2.06594 2.06891 2.06621 2.08395 2.08843 2.68572 2.68380 2.66330 2.07429 2.66757 2.06318 2.67308 2.07047 2.67170 2.07094 2.06932 2.02287 2.23408 2.00081 2.04829 2.09745 2.03893 2.06463 2.03418 1.99808 2.05436 2.04348 2.06172 2.06108 2.00443 2.05715 2.05781 2.05462 2.07257 1.99334 1.94553 1.80461 1.89303 1.95078 1.94214 1.92251 2.17806 1.87661 2.22842 2.04678 2.14572 2.09069 2.09816 2.09223 2.09279 2.08084 2.08715 2.11520 2.10026 2.08480 2.09813 2.11658 2.07504 2.09156 2.07984 2.10058 2.10276 1.61541 -2.56946 -0.52868 0.07539 -3.08031 -3.12293 0.00403 0.01430 3.14126 3.13294 -0.01058 -0.00419 3.13549 2.52266 0.02195 -0.02928 -2.52998 0.04760 -2.45869 2.53755 0.03127 -1.48938 2.78385 0.62634 -2.70476 1.56847 -0.58904 1.07550 -0.93445 -3.09196 -2.52408 0.00233 0.01763 2.54403 3.13920 -0.00257 -0.00053 3.14088 -3.13905 0.00285 0.00057 -3.14071 0.00019 3.14141 -3.14122 0.00000 -0.00028 3.14154 3.14099 -0.00037 0.00010 3.14139 -3.14112 0.00017 -0.00005 -3.14134 3.14131 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000027 0.004562 0.001062 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.525653e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 7 8 8 8 9 22 5 6 7 15 6 16 17 18 19 20 21 10 11 12 23 13 24 14 25 14 26 27 1.4954 1.4094 1.2568 1.385 1.4224 1.0224 1.537 1.5413 1.5117 1.0957 1.5344 1.0937 1.0932 1.0948 1.0934 1.1028 1.1051 1.4212 1.4202 1.4094 1.0976 1.4116 1.0918 1.4145 1.0956 1.4138 1.0959 1.095 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 7 8 8 9 5 5 6 6 7 4 4 6 6 16 4 4 5 5 18 1 1 1 4 4 20 1 1 2 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 22 22 7 15 7 15 15 16 17 16 17 17 18 19 18 19 19 4 20 21 20 21 21 2 3 3 10 11 11 12 23 23 13 24 24 14 25 25 14 26 26 13 27 27 115.8934 128.0112 114.6382 117.3501 120.1724 116.8194 118.292 116.5536 114.4832 117.7086 117.0834 118.1221 118.0921 114.847 117.8604 117.9071 117.7182 118.7475 114.2153 111.4658 103.4004 108.4584 111.778 111.2752 110.1515 124.7807 107.5157 127.6977 117.2652 122.9473 119.7874 120.2143 119.8763 119.9094 119.2242 119.5842 121.1917 120.3376 119.4517 120.2106 121.2704 118.8931 119.8365 119.1661 120.3535 120.4804 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 9 9 22 22 8 8 22 22 7 7 15 15 7 7 15 15 5 5 5 6 6 6 15 15 15 16 16 17 17 3 3 11 11 3 3 10 10 9 9 23 23 9 9 24 24 10 10 25 25 11 11 26 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 7 8 8 8 8 8 8 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 20 21 2 3 1 2 1 2 10 11 10 11 16 17 16 17 18 19 18 19 1 20 21 1 20 21 1 20 21 18 19 18 19 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 92.4769 -147.2911 -30.3628 4.348 -176.4736 -178.8764 0.2708 0.8377 179.9849 179.4647 -0.6482 -0.2427 179.6444 144.5466 1.2587 -1.6623 -144.9501 2.7276 -140.878 145.3967 1.791 -85.3881 159.4442 35.8242 -155.0261 89.8063 -33.8138 61.5611 -53.6065 -177.2266 -144.6203 0.1351 1.0029 145.7583 179.8623 -0.1495 -0.0286 179.9596 -179.8551 0.1637 0.0293 -179.9519 0.012 179.9896 -179.9762 0.0014 -0.0139 179.999 179.967 -0.0201 0.0036 179.9869 -179.9738 0.0094 -0.0026 -179.9858 179.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:14,12,13,10,11,5,6,7,4,9,8,3,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,13.1/rA:27OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4s5;s1s4;s1s2s3;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s7;s7;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296549 0.000000 2.233818 2.360853 0.000000 2.419131 3.310812 4.233841 0.000000 3.322818 3.156862 4.577368 1.522186 0.000000 3.809174 4.159057 5.568640 1.522713 1.511906 0.000000 1.464511 2.733069 3.598159 1.507728 2.618385 2.610541 0.000000 1.387955 1.211188 1.398603 3.138435 3.441796 4.348133 2.421678 0.000000 3.619196 2.994671 1.431890 5.451319 5.508693 6.674307 4.898858 2.508610 0.000000 4.629822 4.382730 2.424444 6.557003 6.720282 7.871507 6.021549 3.745570 1.410207 0.000000 4.322530 2.878268 2.483390 5.839708 5.567503 6.831116 5.353117 2.978980 1.405025 2.447035 0.000000 5.937807 5.347249 3.705485 7.779315 7.774636 9.017171 7.283340 4.921363 2.418205 1.395377 2.806181 0.000000 5.703682 4.217313 3.743116 7.191731 6.814285 8.135126 6.747136 4.372289 2.413964 2.803900 1.395509 2.419661 0.000000 6.393715 5.287966 4.224276 8.061147 7.822322 9.140146 7.600969 5.179979 2.793345 2.427452 2.428854 1.398728 1.398754 0.000000 2.683192 4.012064 4.377566 1.097507 2.256071 2.263315 2.179700 3.563636 5.639571 6.572757 6.226864 7.839747 7.555139 8.276054 0.000000 3.980850 3.772125 4.907419 2.263880 1.087203 2.260992 3.523642 3.987900 5.711183 6.826007 5.765834 7.811261 6.914644 7.856698 2.571659 0.000000 3.378868 2.480041 4.332246 2.262189 1.093023 2.264542 2.816374 3.120882 5.087313 6.400109 4.911657 7.353649 6.117445 7.239799 3.144682 1.790989 0.000000 4.182350 4.335922 6.013811 2.269825 2.256258 1.087866 2.819634 4.686209 7.098270 8.364316 7.148905 9.489603 8.450113 9.534583 3.160253 3.145753 2.593084 0.000000 4.667048 5.179056 6.428810 2.260925 2.259314 1.087964 3.511717 5.292911 7.548792 8.683813 7.755449 9.839537 9.040048 10.005142 2.576691 2.596371 3.157609 1.787204 0.000000 1.994504 3.710177 4.213496 2.188030 3.544206 3.165234 1.106345 3.229959 5.590066 6.584732 6.194019 7.904564 7.585511 8.346770 2.533076 4.413883 3.867793 3.274000 3.885247 0.000000 2.103497 2.430768 3.901266 2.198701 2.801455 2.800598 1.105777 2.566144 5.034847 6.279887 5.235069 7.444262 6.596600 7.586841 3.120646 3.835088 2.622320 2.635849 3.834111 1.820377 0.000000 2.307145 3.221420 1.024709 4.408638 5.015968 5.862742 3.766472 2.081087 2.112335 2.573118 3.383686 3.963876 4.525596 4.762561 4.331723 5.316161 4.965488 6.374315 6.636513 4.156173 4.286886 0.000000 4.630464 4.904740 2.644832 6.629460 7.000279 8.042625 6.082710 4.043357 2.179280 1.086577 3.435382 2.153913 3.890453 3.409427 6.492779 7.102915 6.830831 8.589013 8.793829 6.496268 6.495425 2.348912 0.000000 4.063719 2.154868 2.738995 5.300526 4.878540 6.119371 4.841312 2.678526 2.177294 3.441218 1.094694 3.900872 2.164750 3.420577 5.850259 5.167297 4.089636 6.341214 7.081229 5.767282 4.557635 3.751903 4.345027 0.000000 6.779954 6.382786 4.575061 8.663400 8.726494 9.951998 8.172927 5.868925 3.406885 2.152235 3.896158 1.089980 3.407546 2.159590 8.634518 8.721815 8.364954 10.462073 10.739641 8.725330 8.400489 4.651491 2.473444 4.990846 0.000000 6.412147 4.636591 4.629458 7.706614 7.155831 8.491421 7.307644 5.035818 3.401826 3.894374 2.151368 3.408172 1.090475 2.160289 8.170314 7.249928 6.349928 8.732167 9.405542 8.205593 7.026840 5.488983 4.980920 2.481910 4.308417 0.000000 7.477294 6.290315 5.311418 9.106132 8.797944 10.145441 8.668070 6.248386 3.880570 3.410964 3.412115 2.159753 2.159958 1.087226 9.326800 8.790266 8.182359 10.530344 11.004326 9.425411 8.620261 5.830574 4.304134 4.315299 2.487353 2.488315 0.000000 2.0625377 0.2898722 0.2709782 -9.95323 -9.91070 -9.90556 -9.90413 -9.90063 -9.89949 -9.89635 -9.89453 -9.89261 -1.02839 -0.94633 -0.86862 -0.78970 -0.77523 -0.69089 -0.68019 -0.65151 -0.57800 -0.55956 -0.53929 -0.52823 -0.51105 -0.49782 -0.47783 -0.44016 -0.43845 -0.43214 -0.40762 -0.40001 -0.39502 -0.38730 -0.38187 -0.37080 -0.34232 -0.32850 -0.31908 -0.31344 -0.30800 -0.30398 -0.27661 -0.27120 -0.25613 -0.24492 -0.23415 -0.22772 -0.19391 -0.03659 -0.03417 0.01274 0.05150 0.06703 0.09327 0.09920 0.10065 0.11196 0.11288 0.11732 0.12156 0.13139 0.13684 0.14108 0.15572 0.16030 0.17604 0.18429 0.20021 0.20908 0.22065 0.22683 0.23568 0.24566 0.25713 0.26542 0.27116 0.27393 0.28060 0.28525 0.28930 0.29792 0.30482 0.31421 0.31615 0.32409 0.33126 0.34875 0.35501 0.35831 0.36884 0.37092 0.38057 0.39740 0.40105 0.40357 0.40781 0.41735 0.43170 0.43305 0.43603 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148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79340 -18.75395 -14.04101 -10.04850 -9.95340 -9.95323 -9.91070 -9.90556 -9.90413 -9.90063 -9.89949 -9.89635 -9.89453 -9.89261 -1.02839 -0.94633 -0.86862 -0.78970 -0.77523 -0.69089 -0.68019 -0.65151 -0.57800 -0.55956 -0.53929 -0.52823 -0.51105 -0.49782 -0.47783 -0.44016 -0.43845 -0.43214 -0.40762 -0.40001 -0.39502 -0.38730 -0.38187 -0.37080 -0.34232 -0.32850 -0.31908 -0.31344 -0.30800 -0.30398 -0.27661 -0.27120 -0.25613 -0.24492 -0.23415 -0.22772 -0.19391 -0.03659 -0.03417 0.01274 0.05150 0.06703 0.09327 0.09920 0.10065 0.11196 0.11288 0.11732 0.12156 0.13139 0.13684 0.14108 0.15572 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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 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|27 H 1S|2S 1.13232 0.85937 0.94489 0.88152 0.99288 1.25729 1.19670 0.17817 0.45508 0.39194 1.13242 0.85926 0.96873 0.83596 1.27638 1.06675 1.08289 0.41659 0.31748 0.29147 1.15909 0.83119 0.81858 0.74915 0.96778 1.09860 1.06186 0.14593 0.35386 0.29814 1.17422 0.81432 0.73661 0.48490 0.89676 0.91415 0.84733 0.10255 0.15503 -0.00602 1.17420 0.81441 0.73394 0.58800 0.88529 0.95240 0.85668 0.12343 0.24303 0.11072 1.17419 0.81445 0.73249 0.58470 0.86277 0.94116 0.89195 0.11296 0.22839 0.17069 1.17443 0.81410 0.75237 0.62666 0.70005 0.93054 0.95725 0.05336 0.15428 0.18183 1.17442 0.81428 0.79918 0.12258 0.84517 0.82835 0.83168 0.08161 0.12837 0.09560 1.17440 0.81409 0.76825 0.29027 0.82357 0.87165 0.87876 -0.08430 0.02989 -0.04844 1.17431 0.81412 0.74799 0.53019 0.91256 0.84991 0.88360 0.10497 0.21705 0.22112 1.17431 0.81409 0.75025 0.54066 0.94856 0.84101 0.85607 0.09571 0.19907 0.13393 1.17439 0.81414 0.75736 0.50053 0.92233 0.83293 0.86400 0.07195 0.17253 0.08582 1.17439 0.81410 0.75624 0.52202 0.91415 0.83044 0.87354 -0.03095 0.18525 0.18461 1.17437 0.81417 0.75364 0.51284 0.93161 0.83182 0.86503 0.14271 0.13334 0.10127 0.51459 0.23890 0.51649 0.24896 0.50937 0.22631 0.51532 0.25899 0.51612 0.24043 0.51436 0.26031 0.50969 0.26504 0.48839 0.18413 0.51989 0.24959 0.50572 0.19469 0.51903 0.25261 0.51848 0.25183 0.51957 0.24898 0.5578 -1.4306 -1.2696 1.9924 -70.7956 -81.6365 -80.0268 1.3439 -1.6773 3.5374 6.6907 -4.1502 -2.5405 1.3439 -1.6773 3.5374 -35.7140 6.9298 4.5223 -5.0468 -5.8512 4.2862 -20.3668 1.4540 -2.0757 -18.2276 -4321.3703 -297.6199 -531.4483 -8.6945 -8.6423 -59.4349 -42.1782 34.0156 -32.0274 -797.0625 -861.1081 -122.7520 9.4947 26.6868 -26.2407 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 0 178.12319999999994 AuxInfo=1/0/N:14,12,13,10,11,5,6,7,4,9,8,3,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,13.1/rA:27OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4s5;s1s4;s1s2s3;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s7;s7;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363658 0.000000 2.253743 2.372049 0.000000 2.485195 3.504408 4.391295 0.000000 3.379714 3.399764 4.729694 1.537030 0.000000 3.870947 4.298616 5.696637 1.541274 1.534388 0.000000 1.495420 2.798365 3.639735 1.511736 2.642630 2.620982 0.000000 1.409367 1.256847 1.384960 3.292177 3.610807 4.467482 2.462391 0.000000 3.644653 3.032053 1.422351 5.639440 5.720324 6.839111 4.953069 2.523368 0.000000 4.636246 4.427881 2.427974 6.725005 6.906864 8.028994 6.062504 3.755911 1.421220 0.000000 4.407965 2.956697 2.497484 6.101973 5.879079 7.066263 5.468101 3.049335 1.420228 2.458127 0.000000 5.975333 5.429090 3.728461 7.992695 8.022377 9.225024 7.359452 4.967135 2.454029 1.409389 2.836060 0.000000 5.798184 4.318771 3.767618 7.478166 7.161405 8.405562 6.879573 4.456331 2.442823 2.815465 1.411631 2.439053 0.000000 6.473920 5.394759 4.260039 8.331215 8.142943 9.401337 7.721196 5.259542 2.839074 2.449727 2.462418 1.414520 1.413814 0.000000 2.815098 4.286717 4.666072 1.095657 2.254451 2.255174 2.204239 3.812377 5.956751 6.873004 6.606433 8.181939 7.959253 8.671095 0.000000 4.058915 4.124138 5.160673 2.263200 1.093738 2.265540 3.546498 4.241548 6.057073 7.139110 6.236954 8.202950 7.435094 8.342757 2.540103 0.000000 3.383554 2.661860 4.389248 2.255598 1.093243 2.264802 2.814519 3.211659 5.211668 6.501756 5.146767 7.521348 6.393159 7.483901 3.139781 1.842911 0.000000 4.182290 4.321160 6.016200 2.269627 2.261771 1.094801 2.793649 4.684094 7.120931 8.388882 7.224530 9.555725 8.558399 9.640466 3.150287 3.153322 2.558463 0.000000 4.736141 5.347993 6.597285 2.269023 2.272348 1.093376 3.517313 5.438938 7.761335 8.891444 8.041249 10.102443 9.367535 10.325429 2.543033 2.575791 3.163628 1.837396 0.000000 2.053489 3.739887 4.273502 2.176818 3.552060 3.148193 1.102791 3.263038 5.644037 6.634416 6.287424 7.977815 7.692040 8.450365 2.543948 4.411944 3.853572 3.230463 3.860352 0.000000 2.122298 2.396667 3.880604 2.172351 2.796021 2.750767 1.105147 2.543292 5.029948 6.275781 5.281444 7.476441 6.667900 7.654631 3.115760 3.843006 2.602316 2.530906 3.785263 1.810311 0.000000 2.273554 3.218066 1.022381 4.501366 5.088492 5.942090 3.766677 2.035673 2.098697 2.567826 3.392494 3.973742 4.541292 4.786849 4.556724 5.462288 4.950097 6.352220 6.753464 4.200354 4.246296 0.000000 4.590586 4.927743 2.638161 6.735457 7.114798 8.146550 6.077839 4.020940 2.186056 1.097642 3.452414 2.175766 3.913107 3.442954 6.728166 7.321013 6.865060 8.577177 8.943446 6.512877 6.458756 2.329067 0.000000 4.168249 2.238828 2.743694 5.583154 5.226162 6.371132 4.975975 2.759690 2.177164 3.445091 1.091770 3.927800 2.186555 3.455278 6.233616 5.673726 4.375674 6.429407 7.379002 5.867744 4.618116 3.753090 4.351084 0.000000 6.798900 6.462015 4.596223 8.854322 8.950459 10.144434 8.231562 5.905084 3.443148 2.169182 3.931681 1.095648 3.436083 2.181968 8.952795 9.082847 8.511809 10.519041 10.987090 8.784568 8.423350 4.657573 2.495426 5.023400 0.000000 6.524705 4.745428 4.656607 8.018632 7.542730 8.789745 7.460654 5.132362 3.431628 3.911343 2.165321 3.433915 1.095889 2.177513 8.592688 7.821496 6.674253 8.863182 9.763386 8.323259 7.116938 5.508513 5.008985 2.506701 4.345343 0.000000 7.566967 6.409131 5.354975 9.392127 9.140754 10.427122 8.800465 6.338640 3.934107 3.442733 3.453187 2.182990 2.183709 1.095037 9.736846 9.305368 8.451251 10.654217 11.348667 9.537651 8.702177 5.862364 4.347921 4.360041 2.519188 2.514508 0.000000 2.0864534 0.2744466 0.2583260 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5463 LenP2D= 18322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 8.97D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.036820710114 -631.002580845950 0.034239864164 -631.234395800603 -0.231814954653 -631.233576795216 0.000819005387 -631.301349111838 -0.067772316622 -631.329606832957 -0.028257721119 -631.330150402818 -0.000543569861 -631.330230695317 -0.000080292499 -631.330233161399 -0.000002466082 -631.330443767514 -0.000210606115 -631.330443761532 0.000000005983 -631.330444080093 -0.000000318561 -631.330444178754 -0.000000098661 -631.330444200613 -0.000000021860 -631.330444201249 -0.000000000636 -631.330444201297 -0.000000000048 -631.330444201302 -0.000000000005 -631.330444201 17 6.287808863216e+02 -3.148065676167e+03 1.050104431600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.19466008e-01 -5.62825392e-01 -4.99498188e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005749569 -0.008178472 -0.013892619 0.003201686 0.041482569 0.049918152 -0.005625918 0.006955069 0.010479445 -0.000830355 0.000602410 -0.008465318 -0.010706025 0.001879582 0.014180816 0.015604054 0.000881117 0.001724492 0.005971449 -0.000256972 -0.007851836 -0.016609331 -0.042585654 -0.049276447 0.017321238 -0.005513712 -0.012718949 0.001347809 0.000542438 0.000248003 0.009425882 0.008590388 0.007320051 -0.008231081 -0.006322780 -0.004958078 -0.003095758 0.004369874 0.006528627 -0.010245118 0.001337011 0.005402465 0.001990413 0.000702403 0.001868688 0.003121812 -0.007051248 0.000278912 0.001245140 0.003098674 -0.004154722 -0.003036117 0.006521619 -0.001720198 0.001222912 -0.006066892 0.000889748 0.005142087 0.002567377 0.004257180 0.003071572 -0.000987403 0.001548031 0.003093256 0.003185475 0.002760092 0.002367713 -0.003688331 -0.005479330 -0.001452449 -0.002202832 -0.002145047 -0.003025025 -0.002137144 -0.001593997 -0.000356445 0.002118442 0.002772026 -0.005163835 0.000156992 0.002079814 0.049918152 0.011869318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -631.339046639148 -631.339062677135 -0.000016037987 -631.339062565232 0.000000111903 -631.339062771328 -0.000000206096 -631.339062782892 -0.000000011564 -631.339062788551 -0.000000005659 -631.339062789008 -0.000000000457 -631.339062789016 -0.000000000009 -631.339062789016 0.000000000000 -631.339062789 9 6.282251420003e+02 -3.122270527062e+03 1.037533391866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798659 -18.752004 -14.047234 -10.050504 -9.958496 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|27 H 1S|2S 1.13238 0.85933 0.94712 0.89615 0.98269 1.24202 1.19490 0.19790 0.45469 0.40253 1.13251 0.85920 0.97154 0.85756 1.27663 1.05094 1.05983 0.43534 0.32515 0.31608 1.15908 0.83119 0.82055 0.73795 0.97138 1.09319 1.07348 0.12789 0.33706 0.30879 1.17425 0.81433 0.73633 0.49260 0.88670 0.91332 0.84545 0.09657 0.16008 0.00837 1.17424 0.81441 0.73435 0.59878 0.88495 0.94202 0.84856 0.13783 0.23546 0.10857 1.17424 0.81445 0.73303 0.59388 0.86021 0.92916 0.88321 0.12707 0.21700 0.17215 1.17445 0.81411 0.75137 0.63217 0.69495 0.92178 0.96067 0.04589 0.14740 0.17847 1.17450 0.81432 0.80009 0.14213 0.83305 0.81999 0.81674 0.09296 0.12778 0.10204 1.17441 0.81413 0.76733 0.29990 0.81791 0.87455 0.87434 -0.08570 0.01878 -0.03132 1.17434 0.81414 0.74747 0.54418 0.90741 0.84830 0.87198 0.10270 0.21200 0.21879 1.17434 0.81411 0.75110 0.54898 0.94125 0.84095 0.84528 0.09658 0.19714 0.14652 1.17442 0.81417 0.75706 0.51302 0.91549 0.83433 0.85231 0.06606 0.16797 0.10097 1.17443 0.81413 0.75636 0.53057 0.90614 0.83256 0.86174 -0.03209 0.18049 0.18587 1.17440 0.81420 0.75350 0.52693 0.92708 0.82950 0.85220 0.14029 0.12823 0.11127 0.51600 0.23861 0.51389 0.25133 0.50959 0.22786 0.51252 0.26199 0.51369 0.24143 0.51480 0.25803 0.50872 0.26438 0.49019 0.18147 0.51554 0.26255 0.50705 0.19402 0.51607 0.25783 0.51577 0.25828 0.51569 0.25574 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.309720 -0.284769 -0.460557 -0.128010 -0.479164 -0.504394 -0.321272 0.276398 0.475660 -0.441300 -0.356252 -0.195793 -0.210196 -0.257589 0.245390 0.234788 0.262549 0.225483 0.244880 0.227168 0.226895 0.328341 0.221909 0.298929 0.226100 0.225954 0.228573 0.00000 2.17894825e-01 -6.34952286e-01 -5.33480487e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5538 -1.6139 -1.3560 2.1795 -68.8747 -82.0018 -80.7375 0.8135 -2.0106 3.4359 8.3299 -4.7971 -3.5329 0.8135 -2.0106 3.4359 -30.1813 5.1699 2.2985 -4.2297 -8.9464 3.9438 -18.2618 1.9847 -2.0558 -19.7653 -4522.6109 -314.0325 -510.7003 -9.6765 -21.1759 -38.1940 -46.5498 28.7335 -40.1496 -837.7301 -906.2431 -120.7799 12.4311 25.8105 -20.3392 0 -631.3390628 4.223E-9 4.256E-5 6.1931136,-3.5665193,-2.6265943,0.6048439,-1.4948478,2.5544783 C01 [X(C11H13N1O2)] 0.2178948 -0.6349523 -0.5334805 @ 0.000009870 -0.000031124 -0.000033687 -0.000039371 0.000120401 0.000150829 -0.000139666 0.000053364 0.000084028 0.000026319 0.000007262 0.000041900 0.000066506 0.000013434 -0.000027333 -0.000094267 -0.000010589 0.000011237 -0.000006945 0.000006125 -0.000002895 -0.000004988 -0.000100774 -0.000148492 0.000113476 -0.000022817 -0.000029703 -0.000050144 0.000018829 0.000041477 -0.000002620 -0.000010908 -0.000022990 0.000024039 -0.000012941 -0.000025096 -0.000005854 -0.000018577 -0.000021010 0.000014295 0.000013534 0.000013424 0.000007385 -0.000003509 -0.000018810 -0.000015136 -0.000006091 0.000013706 -0.000009618 -0.000009133 0.000002419 0.000031421 0.000008480 0.000006121 0.000019315 0.000004744 -0.000003940 -0.000007443 -0.000011712 0.000006096 0.000013566 0.000006226 -0.000003774 0.000019148 -0.000011056 -0.000024431 0.000003618 -0.000010652 -0.000010548 0.000011258 0.000007717 0.000005972 0.000006838 -0.000002499 -0.000005340 0.000005382 0.000002481 0.000001122 0.000003614 -0.000000216 -0.000000282 178.12319999999994 AuxInfo=1/0/N:14,12,13,10,11,5,6,7,4,9,8,3,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,13.1/rA:27OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4s5;s1s4;s1s2s3;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s7;s7;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000271746 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:14,12,13,10,11,5,6,7,4,9,8,3,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,13.1/rA:27OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4s5;s1s4;s1s2s3;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s7;s7;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25407.inp" -scrdir="/scratch/" chk=000271746-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271746 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 16 16 14 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 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 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 (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| 0.000145 0.000053 0.084659 0.033406 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.694998e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 825.1729495314 166 388 166 51 51 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 27 27 27 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 0 178.12319999999994 AuxInfo=1/0/N:14,12,13,10,11,5,6,7,4,9,8,3,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,13.1/rA:27OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4s5;s1s4;s1s2s3;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s7;s7;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363659 0.000000 2.253744 2.372049 0.000000 2.485195 3.504408 4.391295 0.000000 3.379715 3.399764 4.729695 1.537030 0.000000 3.870946 4.298616 5.696637 1.541273 1.534387 0.000000 1.495420 2.798365 3.639736 1.511735 2.642630 2.620981 0.000000 1.409368 1.256847 1.384961 3.292176 3.610807 4.467481 2.462391 0.000000 3.644653 3.032052 1.422351 5.639441 5.720325 6.839111 4.953069 2.523368 0.000000 4.636247 4.427881 2.427975 6.725006 6.906864 8.028993 6.062504 3.755912 1.421220 0.000000 4.407965 2.956696 2.497483 6.101973 5.879079 7.066263 5.468101 3.049334 1.420228 2.458127 0.000000 5.975333 5.429090 3.728461 7.992695 8.022377 9.225023 7.359452 4.967135 2.454029 1.409388 2.836059 0.000000 5.798184 4.318771 3.767618 7.478166 7.161405 8.405561 6.879573 4.456331 2.442823 2.815465 1.411631 2.439053 0.000000 6.473920 5.394758 4.260038 8.331215 8.142944 9.401337 7.721195 5.259542 2.839073 2.449727 2.462418 1.414520 1.413815 0.000000 2.815098 4.286717 4.666072 1.095657 2.254451 2.255174 2.204239 3.812377 5.956751 6.873004 6.606433 8.181938 7.959253 8.671095 0.000000 4.058915 4.124138 5.160673 2.263199 1.093738 2.265540 3.546498 4.241547 6.057074 7.139110 6.236954 8.202950 7.435094 8.342757 2.540104 0.000000 3.383555 2.661860 4.389248 2.255598 1.093244 2.264802 2.814519 3.211658 5.211668 6.501756 5.146767 7.521347 6.393158 7.483901 3.139781 1.842912 0.000000 4.182290 4.321160 6.016200 2.269627 2.261770 1.094801 2.793649 4.684094 7.120931 8.388882 7.224529 9.555725 8.558399 9.640465 3.150287 3.153322 2.558463 0.000000 4.736141 5.347993 6.597285 2.269023 2.272347 1.093377 3.517313 5.438937 7.761336 8.891445 8.041249 10.102443 9.367535 10.325429 2.543033 2.575791 3.163629 1.837397 0.000000 2.053489 3.739887 4.273501 2.176819 3.552061 3.148192 1.102791 3.263038 5.644036 6.634416 6.287423 7.977815 7.692040 8.450364 2.543948 4.411944 3.853572 3.230464 3.860352 0.000000 2.122297 2.396667 3.880604 2.172351 2.796021 2.750767 1.105147 2.543291 5.029948 6.275781 5.281443 7.476440 6.667900 7.654630 3.115760 3.843006 2.602316 2.530906 3.785263 1.810311 0.000000 2.273555 3.218066 1.022381 4.501367 5.088493 5.942090 3.766677 2.035673 2.098697 2.567826 3.392493 3.973741 4.541292 4.786849 4.556724 5.462289 4.950097 6.352221 6.753464 4.200354 4.246296 0.000000 4.590587 4.927744 2.638162 6.735458 7.114800 8.146550 6.077840 4.020941 2.186056 1.097643 3.452414 2.175766 3.913107 3.442954 6.728166 7.321014 6.865060 8.577178 8.943446 6.512878 6.458756 2.329067 0.000000 4.168250 2.238828 2.743695 5.583154 5.226163 6.371132 4.975976 2.759690 2.177164 3.445091 1.091770 3.927799 2.186555 3.455277 6.233617 5.673726 4.375674 6.429407 7.379003 5.867744 4.618116 3.753090 4.351085 0.000000 6.798900 6.462014 4.596222 8.854322 8.950460 10.144433 8.231562 5.905084 3.443148 2.169181 3.931680 1.095648 3.436083 2.181967 8.952795 9.082847 8.511808 10.519040 10.987089 8.784567 8.423349 4.657572 2.495425 5.023399 0.000000 6.524705 4.745427 4.656607 8.018633 7.542730 8.789745 7.460654 5.132363 3.431628 3.911343 2.165322 3.433915 1.095889 2.177513 8.592688 7.821497 6.674253 8.863182 9.763386 8.323259 7.116938 5.508513 5.008986 2.506700 4.345343 0.000000 7.566968 6.409131 5.354975 9.392128 9.140754 10.427122 8.800465 6.338640 3.934107 3.442733 3.453187 2.182990 2.183709 1.095037 9.736846 9.305369 8.451251 10.654216 11.348667 9.537651 8.702177 5.862364 4.347921 4.360041 2.519188 2.514509 0.000000 C11H13NO2 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 0 178.12319999999994 AuxInfo=1/0/N:14,12,13,10,11,5,6,7,4,9,8,3,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,13.1/rA:27OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4s5;s1s4;s1s2s3;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s7;s7;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0864535 0.2744466 0.2583260 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= 6105 NPrTT= 31209 LenC2= 5463 LenP2D= 18322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 8.97D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.051087413020 -630.963035767340 0.088051645680 -631.225563908401 -0.262528141061 -631.245885144079 -0.020321235678 -631.326294169495 -0.080409025415 -631.338225456757 -0.011931287262 -631.338939304995 -0.000713848238 -631.339002184959 -0.000062879964 -631.339006542896 -0.000004357937 -631.339020241306 -0.000013698410 -631.339020271407 -0.000000030101 -631.339020483723 -0.000000212316 -631.339020532642 -0.000000048919 -631.339020543435 -0.000000010793 -631.339020544394 -0.000000000959 -631.339020544429 -0.000000000036 -631.339020544438 -0.000000000008 -631.339020544 17 6.282253052902e+02 -3.122270772450e+03 1.037533497084e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407311. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.98D-15 1.19D-09 XBig12= 3.24D+02 1.32D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.98D-15 1.19D-09 XBig12= 8.29D+01 2.26D+00. 81 vectors produced by pass 2 Test12= 6.98D-15 1.19D-09 XBig12= 4.56D-01 1.09D-01. 81 vectors produced by pass 3 Test12= 6.98D-15 1.19D-09 XBig12= 2.06D-04 1.37D-03. 50 vectors produced by pass 4 Test12= 6.98D-15 1.19D-09 XBig12= 2.25D-08 2.09D-05. 5 vectors produced by pass 5 Test12= 6.98D-15 1.19D-09 XBig12= 2.21D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 6.98D-15 1.19D-09 XBig12= 6.42D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 381 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.813 -4.879 122.235 -12.950 -9.685 78.360 309.506 -9.681 256.267 -32.826 -35.962 125.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1090.900S 2018-03-15T12:54:13.000+01:00 -18.79865 -18.75201 -14.04724 -10.05050 -9.95849 -9.95560 -9.91321 -9.91102 -9.90972 -9.90615 -9.90424 -9.90273 -9.90022 -9.89723 -1.00796 -0.92800 -0.87343 -0.78489 -0.77121 -0.69051 -0.67747 -0.65027 -0.58202 -0.56052 -0.53792 -0.52549 -0.51175 -0.49704 -0.47650 -0.44161 -0.43529 -0.42679 -0.40602 -0.39840 -0.39322 -0.38652 -0.37971 -0.37059 -0.34161 -0.32838 -0.32146 -0.31972 -0.30773 -0.30477 -0.27633 -0.26649 -0.25496 -0.24451 -0.23118 -0.22709 -0.19617 -0.04401 -0.03853 0.00630 0.04111 0.06382 0.08699 0.09732 0.09962 0.10464 0.10595 0.11164 0.11529 0.13117 0.13257 0.13675 0.15029 0.15746 0.17154 0.17864 0.19498 0.20648 0.21202 0.22293 0.22473 0.23898 0.25483 0.26168 0.26568 0.27352 0.27897 0.28539 0.28761 0.29659 0.29719 0.30909 0.31395 0.32458 0.33121 0.34473 0.34830 0.35310 0.36123 0.36605 0.37421 0.39181 0.39471 0.39835 0.40297 0.40877 0.42030 0.42540 0.43373 0.43786 0.44876 0.45650 0.47272 0.48367 0.50381 0.53471 0.55167 0.55643 0.59123 0.61064 0.62391 0.62991 0.64863 0.66669 0.70572 0.74723 0.75977 0.79545 0.82374 0.82818 0.85191 0.87586 0.89096 0.91035 0.91244 0.93747 0.95610 0.97021 0.98380 1.00810 1.02166 1.04843 1.08630 1.09679 1.12617 1.14446 1.15155 1.19140 1.19676 1.23844 1.25131 1.27276 1.31164 1.37867 1.44575 1.48298 1.70088 1.75317 22.28131 22.38615 22.42805 22.54334 22.55542 22.55726 22.61602 22.63051 22.63158 22.67254 22.76944 31.49211 41.52443 41.54255 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.309784 -0.284817 -0.460644 -0.127846 -0.479118 -0.504424 -0.321367 0.276600 0.475784 -0.441417 -0.356228 -0.195780 -0.210226 -0.257587 0.245356 0.234787 0.262496 0.225482 0.244851 0.227160 0.226892 0.328347 0.221927 0.298939 0.226079 0.225968 0.228570 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C C C C C C C C -0.309784 -0.284817 -0.132297 0.117510 0.018166 -0.034091 0.132685 0.276600 0.475784 -0.219490 -0.057289 0.030298 0.015741 -0.029017 0.00000 2.20197695e-01 -7.46654101e-01 3.59522829e-01 1.98813384e+02 -4.87903135e+00 1.22235398e+02 -1.29499953e+01 -9.68506678e+00 7.83603800e+01 -22.8682 -8.6773 -5.3252 0.0005 0.0006 0.0007 31.8235 37.3192 64.2685 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1854 36.1378 64.2319 85.8508 92.4033 132.4429 227.3885 251.7157 262.3944 293.7155 341.9381 360.5376 408.0198 473.2920 509.5200 605.4609 617.0815 643.2560 667.2776 695.9732 699.9914 765.8510 767.0629 795.0659 815.6017 832.0072 841.6027 883.0733 900.8801 913.3803 926.6911 971.4201 982.8598 988.9740 996.1349 1005.8537 1028.4816 1044.4886 1071.6218 1089.9716 1101.9268 1160.3438 1166.7957 1172.5783 1177.4963 1189.8413 1210.6112 1258.7737 1264.1152 1325.0277 1336.5857 1384.8295 1392.2126 1433.0797 1444.0912 1450.7688 1471.5765 1485.8924 1515.8513 1600.4091 1617.1442 1662.6236 3019.7230 3091.4949 3096.2657 3106.3660 3115.1445 3128.4546 3132.5440 3144.6324 3165.5359 3190.1707 3195.5388 3216.6941 3541.8969 4.4677 3.9883 2.8072 7.4890 4.6304 4.1382 3.4920 3.9648 5.8067 4.0181 4.9376 2.4913 2.9270 3.8901 2.8448 5.5721 5.9585 1.3213 5.9713 2.2875 4.0033 1.6168 1.3660 1.5277 2.8052 2.3563 1.2650 4.4328 2.2626 1.4308 1.9929 1.3536 5.9699 5.7183 1.3036 2.5950 2.0440 1.3129 1.2530 1.5590 1.1651 3.0639 1.4837 1.0527 1.8870 1.1128 1.6354 2.0890 1.2277 1.3904 1.2631 4.5800 1.8555 2.3449 1.0890 1.1336 1.2993 2.2327 2.2562 5.3195 6.0183 8.1538 1.0586 1.1040 1.0528 1.0617 1.0879 1.0928 1.0870 1.0936 1.0996 1.0952 1.1169 1.1152 1.0759 0.0026 0.0031 0.0068 0.0325 0.0233 0.0428 0.1064 0.1480 0.2356 0.2042 0.3401 0.1908 0.2871 0.5134 0.4351 1.2035 1.3368 0.3221 1.5665 0.6528 1.1557 0.5587 0.4735 0.5690 1.0994 0.9610 0.5279 2.0367 1.0819 0.7033 1.0084 0.7526 3.3978 3.2952 0.7621 1.5469 1.2739 0.8439 0.8478 1.0912 0.8335 2.4305 1.1901 0.8528 1.5415 0.9282 1.4122 1.9502 1.1559 1.4383 1.3295 5.1750 2.1190 2.8373 1.3380 1.4057 1.6577 2.9044 3.0545 8.0276 9.2730 13.2800 5.6873 6.2169 5.9468 6.0361 6.2204 6.3019 6.2845 6.3715 6.4921 6.5671 6.7199 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