Gaussian 09 GINC-KIMIK2076 CBGUSER 000041228 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.11189999999993 0 1 AuxInfo=1/0/N:13,7,11,12,8,6,10,5,9,14,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:25OOO1NCC3CC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s1s8;s4s9;s6;s10s11;s7;s1s3s4;s5;s7;s7;s8;s11;s12;s13;s13;s13;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29533.inp" -scrdir="/scratch/" chk=000041228.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000041228 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 11 11 12 13 13 13 9 14 5 25 14 10 14 24 6 7 15 8 11 13 16 17 9 18 10 12 12 19 20 21 22 23 1.3863 1.4068 1.4346 0.9725 1.2247 1.3697 1.3856 1.0123 1.4927 1.5428 1.0969 1.3988 1.4102 1.5214 1.0967 1.0977 1.378 1.0841 1.3782 1.3764 1.3968 1.0875 1.0833 1.0946 1.0948 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 10 10 14 2 2 2 6 6 7 5 5 8 5 5 5 13 13 16 6 6 9 1 1 8 4 4 9 6 6 12 10 10 11 7 7 7 21 21 22 1 1 3 1 2 4 4 4 5 5 5 5 5 5 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 13 13 13 14 14 14 14 25 14 24 24 6 7 15 7 15 15 8 11 11 13 16 17 16 17 17 9 18 18 8 10 10 9 12 12 12 19 19 11 20 20 21 22 23 22 23 23 3 4 4 102.5897 107.5203 107.6127 125.5955 126.7918 108.7355 108.0099 106.423 114.5678 110.1845 108.5893 119.6141 119.4784 120.9075 113.0349 110.9553 108.7158 109.7324 108.8693 105.2095 117.2692 122.1186 120.6101 126.0922 112.5445 121.3633 106.4723 130.5529 122.9749 120.8339 120.3649 118.8012 116.6512 122.1292 121.2196 110.9752 110.0252 111.6644 107.9551 108.4412 107.645 122.8825 110.7808 126.3367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 25 25 25 14 14 24 24 10 10 24 24 2 2 7 7 15 15 2 2 2 6 6 6 15 15 15 5 5 11 11 5 5 8 8 5 5 5 16 16 16 17 17 17 6 6 18 18 1 1 8 8 4 4 9 9 6 6 19 19 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 14 14 5 5 5 10 10 10 10 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 8 10 3 4 6 7 15 9 12 9 12 1 3 1 3 8 11 8 11 8 11 13 16 17 13 16 17 13 16 17 9 18 9 18 12 19 12 19 21 22 23 21 22 23 21 22 23 1 10 1 10 4 12 4 12 11 20 11 20 10 20 10 20 179.9922 0.0166 -179.9332 -0.0151 176.4933 -58.6224 57.8196 0.0019 -179.998 179.9802 -0.0196 0.0086 179.9233 -179.9694 -0.0547 64.1111 -115.8632 -56.8218 123.2039 -179.6083 0.4174 177.3149 -58.9261 56.3107 -61.3532 62.4058 177.6426 62.2907 -173.9503 -58.7136 -179.9669 -0.4851 0.007 179.4888 179.9694 -0.0534 -0.0045 179.9727 -56.0358 -175.45 65.083 179.5353 60.1212 -59.3459 64.8813 -54.5328 -173.9999 -179.9836 -0.01 0.5264 -179.5001 -0.0121 179.9878 -179.989 0.0109 179.9921 0.009 -0.0077 -179.9909 0.0045 179.9878 -179.973 0.0103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5237 LenP2D= 18094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.46D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00288 0.00449 0.01019 0.01591 0.01801 0.01987 0.02028 0.02066 0.02182 0.02194 0.02249 0.02270 0.02296 0.02313 0.03435 0.04495 0.04735 0.04983 0.05529 0.05625 0.06390 0.08058 0.08591 0.12353 0.13878 0.15705 0.15907 0.16000 0.16007 0.16010 0.16068 0.16209 0.17755 0.19853 0.19933 0.22574 0.23556 0.23772 0.24125 0.24870 0.26153 0.27919 0.29653 0.30793 0.31799 0.33961 0.34060 0.34164 0.34273 0.34292 0.34518 0.35112 0.35253 0.35679 0.36063 0.39153 0.41260 0.43103 0.43349 0.45312 0.45726 0.46892 0.48273 0.48658 0.49489 0.52132 0.52870 0.93155 RFO step: Lambda=-6.17162769D-07. 1 2 3 0.00176410 0.00000271 0.00000000 0.00000245 0.00000033 0.00000033 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 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 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 2.68009 2.74871 2.79337 1.87248 2.33936 2.66508 2.65056 1.92241 2.87540 2.93697 2.10214 2.68707 2.68128 2.91535 2.09182 2.09976 2.63318 2.06383 2.68111 2.65137 2.67994 2.07109 2.06752 2.09152 2.08715 2.08643 1.87260 1.89791 1.94748 2.21490 2.12080 1.85882 1.92005 1.91675 1.97299 1.90386 1.89103 2.08129 2.10092 2.10058 1.98740 1.89011 1.88618 1.92613 1.90266 1.86724 2.04099 2.10567 2.13588 2.22536 1.91225 2.14555 1.84687 2.33050 2.10574 2.13155 2.07863 2.07296 2.04190 2.12960 2.11163 1.94245 1.93227 1.94061 1.87919 1.88272 1.88414 2.16460 1.84558 2.27300 -3.13584 -0.00143 -3.13955 0.00152 -2.97952 -0.83545 1.24443 0.00024 3.12804 -3.13636 -0.00855 -0.00110 3.13993 3.13581 -0.00635 0.69202 -2.47975 -1.41846 1.69295 2.75974 -0.41203 3.07249 -1.06111 0.95586 -1.13531 1.01427 3.03123 0.97695 3.12654 -1.13968 3.10273 -0.07648 -0.00869 3.09528 -3.10007 0.05161 0.01101 -3.12050 -1.02893 -3.11829 1.07051 3.12444 1.03507 -1.05931 1.07852 -1.01085 -3.10524 3.13418 0.00065 0.03091 -3.10261 0.00076 -3.12921 3.13556 0.00559 -3.12966 0.00126 -0.00349 3.12743 -0.00464 -3.13567 3.12689 -0.00414 0.00015 -0.00020 -0.00004 0.00008 0.00006 -0.00002 0.00013 0.00003 0.00013 -0.00004 0.00005 0.00007 -0.00002 -0.00003 0.00000 0.00001 -0.00005 0.00000 0.00015 0.00007 -0.00004 0.00003 0.00001 0.00005 0.00001 0.00004 0.00000 -0.00006 0.00000 0.00008 -0.00008 -0.00005 0.00003 0.00003 0.00003 -0.00002 -0.00002 0.00008 -0.00006 -0.00001 -0.00014 0.00005 0.00003 0.00003 0.00005 -0.00002 -0.00004 0.00003 0.00001 -0.00005 -0.00002 0.00007 -0.00004 0.00012 -0.00008 0.00007 -0.00007 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00006 -0.00006 0.00001 0.00002 0.00003 -0.00003 -0.00006 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00004 0.00002 0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00007 0.00014 0.00015 0.00011 -0.00003 -0.00004 0.00000 0.00003 0.00002 -0.00006 0.00003 0.00006 -0.00006 0.00002 0.00002 0.00001 -0.00007 0.00003 0.00017 0.00003 0.00002 0.00003 0.00001 0.00002 0.00001 0.00003 -0.00008 -0.00011 0.00006 0.00016 -0.00022 -0.00026 0.00007 0.00020 -0.00006 -0.00002 0.00007 -0.00017 0.00015 0.00001 -0.00020 0.00000 0.00005 -0.00003 0.00009 0.00012 -0.00004 0.00005 -0.00002 -0.00010 0.00004 0.00006 -0.00005 0.00012 -0.00007 0.00005 -0.00006 0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00004 0.00000 0.00000 -0.00005 0.00007 -0.00008 0.00003 0.00005 0.00016 0.00023 0.00035 -0.00035 0.00023 0.00003 0.00030 -0.00022 -0.00020 -0.00012 -0.00011 0.00036 -0.00040 0.00027 -0.00049 -0.00035 -0.00025 -0.00023 -0.00013 -0.00027 -0.00017 -0.00058 -0.00076 -0.00059 -0.00091 -0.00108 -0.00092 -0.00092 -0.00110 -0.00093 0.00010 -0.00011 0.00000 -0.00021 -0.00002 -0.00009 0.00008 0.00001 -0.00014 -0.00013 -0.00025 0.00003 0.00003 -0.00008 -0.00015 -0.00015 -0.00026 0.00002 -0.00005 0.00023 0.00016 -0.00001 -0.00003 0.00005 0.00003 0.00002 -0.00003 0.00005 -0.00001 -0.00010 -0.00005 -0.00003 0.00002 0.00028 -0.00108 -0.00046 0.00010 0.00016 0.00012 0.00034 0.00002 0.00039 0.00007 0.00017 -0.00002 0.00012 -0.00012 0.00000 0.00003 -0.00001 -0.00001 0.00013 0.00022 -0.00015 0.00006 0.00001 0.00013 0.00003 0.00011 0.00013 0.00003 -0.00018 0.00039 -0.00021 -0.00017 0.00033 0.00055 0.00005 -0.00042 -0.00032 0.00038 -0.00027 -0.00010 -0.00038 0.00022 -0.00007 0.00001 0.00018 0.00006 -0.00011 0.00016 -0.00004 -0.00019 -0.00008 0.00027 -0.00010 0.00034 -0.00023 0.00023 -0.00036 0.00012 -0.00006 -0.00008 0.00014 -0.00006 -0.00001 0.00009 -0.00001 -0.00004 0.00001 0.00014 0.00024 -0.00038 0.00012 0.00021 0.00038 -0.00033 -0.00465 -0.00450 -0.00435 -0.00022 -0.00015 -0.00046 -0.00040 0.00034 -0.00043 0.00057 -0.00020 -0.00149 -0.00108 -0.00181 -0.00140 -0.00115 -0.00074 0.00322 0.00313 0.00328 0.00326 0.00317 0.00332 0.00254 0.00246 0.00261 0.00052 0.00069 0.00011 0.00028 -0.00052 -0.00027 -0.00010 0.00015 0.00174 0.00179 0.00172 0.00171 0.00176 0.00169 0.00152 0.00157 0.00150 0.00002 -0.00007 -0.00015 -0.00025 0.00000 -0.00006 0.00007 0.00001 -0.00007 -0.00001 0.00001 0.00006 0.00004 -0.00002 -0.00022 -0.00027 0.00035 -0.00094 -0.00031 0.00021 0.00013 0.00008 0.00034 0.00005 0.00041 0.00001 0.00020 0.00004 0.00006 -0.00010 0.00002 0.00005 -0.00008 0.00001 0.00031 0.00025 -0.00013 0.00009 0.00002 0.00015 0.00004 0.00014 0.00005 -0.00007 -0.00012 0.00055 -0.00043 -0.00044 0.00040 0.00076 -0.00001 -0.00044 -0.00024 0.00021 -0.00011 -0.00009 -0.00058 0.00022 -0.00003 -0.00003 0.00027 0.00018 -0.00016 0.00022 -0.00006 -0.00029 -0.00004 0.00033 -0.00015 0.00046 -0.00030 0.00029 -0.00042 0.00013 -0.00007 -0.00006 0.00014 -0.00011 0.00004 0.00009 -0.00001 -0.00009 0.00008 0.00006 0.00027 -0.00033 0.00029 0.00044 0.00073 -0.00068 -0.00442 -0.00447 -0.00405 -0.00044 -0.00035 -0.00059 -0.00050 0.00070 -0.00083 0.00084 -0.00068 -0.00184 -0.00133 -0.00203 -0.00153 -0.00142 -0.00091 0.00264 0.00237 0.00269 0.00235 0.00209 0.00241 0.00162 0.00136 0.00168 0.00062 0.00058 0.00011 0.00008 -0.00054 -0.00036 -0.00002 0.00016 0.00160 0.00165 0.00147 0.00174 0.00179 0.00161 0.00137 0.00143 0.00124 0.00004 -0.00012 0.00007 -0.00009 -0.00002 -0.00010 0.00012 0.00004 -0.00004 -0.00004 0.00005 0.00006 -0.00006 -0.00006 -0.00025 -0.00025 2.68044 2.74777 2.79305 1.87269 2.33949 2.66516 2.65090 1.92246 2.87581 2.93698 2.10234 2.68710 2.68134 2.91524 2.09185 2.09981 2.63310 2.06384 2.68142 2.65162 2.67981 2.07118 2.06754 2.09166 2.08719 2.08657 1.87265 1.89783 1.94735 2.21545 2.12037 1.85838 1.92045 1.91751 1.97298 1.90342 1.89079 2.08150 2.10081 2.10049 1.98682 1.89033 1.88615 1.92611 1.90293 1.86743 2.04084 2.10589 2.13582 2.22507 1.91220 2.14589 1.84672 2.33095 2.10544 2.13184 2.07821 2.07309 2.04183 2.12953 2.11177 1.94235 1.93231 1.94070 1.87918 1.88263 1.88421 2.16466 1.84585 2.27267 -3.13555 -0.00100 -3.13883 0.00084 -2.98394 -0.83992 1.24038 -0.00020 3.12769 -3.13694 -0.00906 -0.00040 3.13910 3.13665 -0.00703 0.69019 -2.48108 -1.42050 1.69143 2.75832 -0.41294 3.07513 -1.05874 0.95855 -1.13296 1.01635 3.03364 0.97858 3.12790 -1.13801 3.10335 -0.07590 -0.00857 3.09536 -3.10061 0.05126 0.01098 -3.12033 -1.02733 -3.11664 1.07198 3.12618 1.03687 -1.05770 1.07989 -1.00943 -3.10399 3.13422 0.00053 0.03099 -3.10270 0.00074 -3.12931 3.13568 0.00563 -3.12971 0.00122 -0.00344 3.12748 -0.00470 -3.13574 3.12665 -0.00439 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000046 0.008623 0.001764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.041270e-06 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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 11 11 12 13 13 13 9 14 5 25 14 10 14 24 6 7 15 8 11 13 16 17 9 18 10 12 12 19 20 21 22 23 1.4182 1.4546 1.4782 0.9909 1.2379 1.4103 1.4026 1.0173 1.5216 1.5542 1.1124 1.4219 1.4189 1.5427 1.1069 1.1111 1.3934 1.0921 1.4188 1.403 1.4182 1.096 1.0941 1.1068 1.1045 1.1041 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 5 10 10 14 2 2 2 6 6 7 5 5 8 5 5 5 13 13 16 6 6 9 1 1 8 4 4 9 6 6 12 10 10 11 7 7 7 21 21 22 1 1 3 1 2 4 4 4 5 5 5 5 5 5 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 13 13 13 14 14 14 14 25 14 24 24 6 7 15 7 15 15 8 11 11 13 16 17 16 17 17 9 18 18 8 10 10 9 12 12 12 19 19 11 20 20 21 22 23 22 23 23 3 4 4 107.2919 108.7421 111.5821 126.9042 121.513 106.5026 110.0106 109.8217 113.0441 109.0831 108.3482 119.2491 120.374 120.3542 113.8699 108.2952 108.0699 110.3594 109.0142 106.9852 116.9402 120.646 122.3769 127.5036 109.5638 122.9312 105.818 133.5275 120.65 122.1289 119.0965 118.7721 116.9925 122.017 120.9877 111.2945 110.7108 111.1889 107.6695 107.8718 107.9531 124.0227 105.7441 130.2332 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001 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 14 14 9 9 25 25 25 14 14 24 24 10 10 24 24 2 2 7 7 15 15 2 2 2 6 6 6 15 15 15 5 5 11 11 5 5 8 8 5 5 5 16 16 16 17 17 17 6 6 18 18 1 1 8 8 4 4 9 9 6 6 19 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 9 9 14 14 5 5 5 10 10 10 10 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 8 10 3 4 6 7 15 9 12 9 12 1 3 1 3 8 11 8 11 8 11 13 16 17 13 16 17 13 16 17 9 18 9 18 12 19 12 19 21 22 23 21 22 23 21 22 23 1 10 1 10 4 12 4 12 11 20 11 20 10 20 10 -179.6704 -0.0821 -179.8833 0.0872 -170.7137 -47.8679 71.3009 0.0137 179.2237 -179.7 -0.49 -0.063 179.905 179.6685 -0.3635 39.6501 -142.0791 -81.2718 96.999 158.1215 -23.6077 176.0409 -60.7971 54.7665 -65.0488 58.1132 173.6769 55.9753 179.1373 -65.2991 177.7735 -4.3822 -0.4977 177.3467 -177.6211 2.9571 0.6305 -178.7913 -58.9531 -178.6651 61.3355 179.0172 59.3052 -60.6942 61.7944 -57.9176 -177.917 179.5752 0.0374 1.7712 -177.7666 0.0435 -179.2907 179.6544 0.3202 -179.3165 0.072 -0.2 179.1884 -0.2657 -179.6609 179.1579 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:13,7,11,12,8,6,10,5,9,14,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:25OOO1NCC3CC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s1s8;s4s9;s6;s10s11;s7;s1s3s4;s5;s7;s7;s8;s11;s12;s13;s13;s13;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.298263 0.000000 2.312975 7.489045 0.000000 2.298334 6.159024 2.330392 0.000000 4.960158 1.434581 7.107153 5.572130 0.000000 3.691561 2.379481 5.712363 4.081486 1.492732 0.000000 5.404602 2.409727 7.619071 6.339278 1.542782 2.554101 0.000000 2.464096 2.979373 4.671546 3.517136 2.499744 1.398847 3.092428 0.000000 1.386343 4.241083 3.362577 2.201376 3.744967 2.371114 4.381073 1.378041 0.000000 2.299221 4.888429 3.410685 1.369719 4.229657 2.737058 5.076275 2.403187 1.378184 0.000000 4.130795 3.437586 5.736879 3.689482 2.507726 1.410202 3.655230 2.443761 2.754624 2.360157 0.000000 3.605456 4.613078 4.731786 2.494435 3.798384 2.441072 4.831502 2.844643 2.420521 1.376438 1.396777 0.000000 5.723160 3.781876 7.742172 6.371332 2.555732 3.097009 1.521414 3.679484 4.701746 5.176934 3.808403 4.841127 0.000000 1.406838 6.355134 1.224681 1.385612 5.918341 4.502369 6.496255 3.529434 2.179764 2.223643 4.521506 3.578185 6.642177 0.000000 5.811900 2.037415 7.841137 6.081497 1.096918 2.135751 2.159250 3.407231 4.506823 4.711818 2.572821 3.968304 2.806519 6.625501 0.000000 4.947254 2.669320 7.212969 6.251050 2.189308 2.852212 1.096673 2.866835 4.150928 5.099790 4.148420 5.149056 2.155007 6.171794 3.076892 0.000000 6.423954 2.614869 8.669291 7.391825 2.161495 3.474638 1.097741 4.084462 5.414377 6.106416 4.512511 5.778509 2.144762 7.549225 2.465332 1.743386 0.000000 2.753105 2.916658 5.065883 4.342706 2.739300 2.178177 2.951541 1.084060 2.143718 3.385198 3.437494 3.928510 3.766595 4.054115 3.800223 2.369130 3.841527 0.000000 5.217360 3.678613 6.755610 4.611977 2.718588 2.172940 3.899334 3.427421 3.842079 3.347839 1.087462 2.144092 3.956485 5.552595 2.317715 4.620111 4.578994 4.338918 0.000000 4.455912 5.504500 5.176136 2.845771 4.672862 3.428747 5.734686 3.927938 3.406496 2.157357 2.166366 1.083314 5.612499 4.140155 4.650730 6.145192 6.638083 5.011753 2.482330 0.000000 6.412537 4.086317 8.342104 6.733900 2.788167 3.410473 2.169131 4.304161 5.264031 5.496079 3.783172 4.890938 1.094604 7.201468 2.594838 3.071595 2.523350 4.574373 3.630017 5.502886 0.000000 6.394278 4.561773 8.400054 7.216514 3.497912 4.112916 2.157331 4.508630 5.518287 6.094833 4.886849 5.862270 1.094812 7.367192 3.774497 2.490608 2.442465 4.406980 5.042972 6.633966 1.770771 0.000000 4.954473 4.168745 6.839739 5.507829 2.868660 2.845380 2.177372 3.212996 3.994709 4.411524 3.430512 4.209653 1.094151 5.772772 3.253464 2.509792 3.068226 3.447265 3.777996 4.981737 1.775680 1.766914 0.000000 3.274954 6.964764 2.723258 1.012349 6.334586 4.846220 7.160290 4.449520 3.181435 2.124897 4.211236 2.862528 7.095588 2.150576 6.726273 7.154729 8.205717 5.324582 4.994598 2.826225 7.353223 7.960209 6.213791 0.000000 6.221854 0.972494 8.439089 7.110226 1.960549 3.216434 2.540650 3.879111 5.179166 5.821290 4.207237 5.465448 3.950220 7.308356 2.253670 2.901899 2.315756 3.714192 4.271192 6.310704 4.165927 4.596874 4.557499 7.906491 0.000000 1.5468170 0.3699782 0.3525726 -9.97332 -9.96487 -9.95433 -9.92339 -9.91917 -9.91743 -9.91711 -9.89904 -9.88565 -1.07355 -0.96886 -0.94735 -0.91020 -0.80504 -0.73088 -0.70567 -0.69259 -0.63144 -0.61962 -0.59035 -0.57461 -0.53938 -0.51946 -0.49140 -0.47109 -0.45847 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22.57747 22.61846 22.65806 22.67120 22.71875 22.79935 31.47344 41.50703 41.52270 41.52922 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 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 -18.84105 -18.75694 -18.75330 -14.06753 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6PZ 4 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13242 0.85915 0.96345 0.89382 0.99972 1.16877 1.25915 0.13592 0.33434 0.44609 1.13231 0.85948 0.94299 0.91425 1.06552 1.31735 1.07760 0.28653 0.49523 0.34240 1.13248 0.85922 0.97695 0.82631 1.06970 1.26373 1.06554 0.22039 0.39479 0.37565 1.15902 0.83118 0.82335 0.71493 0.99830 0.98853 1.18159 0.12031 0.17278 0.45545 1.17437 0.81397 0.74169 0.61565 0.91793 0.92021 0.74556 0.17539 0.14655 0.02003 1.17431 0.81396 0.75745 0.35393 0.90888 0.91544 0.79643 -0.20885 -0.36219 0.19892 1.17428 0.81420 0.72855 0.60864 0.91065 0.89426 0.86997 0.17592 0.16541 0.08560 1.17426 0.81396 0.74678 0.55752 0.91400 0.96045 0.78806 0.11571 0.22283 0.21708 1.17423 0.81384 0.76917 0.30087 0.89433 0.84930 0.87917 -0.06338 -0.00301 0.19922 1.17420 0.81394 0.76532 0.25843 0.83877 0.96779 0.85521 -0.09571 -0.05673 0.19269 1.17436 0.81404 0.75171 0.55464 0.92547 0.92760 0.77536 0.16763 0.14780 0.24309 1.17426 0.81411 0.74418 0.51125 0.92359 0.93029 0.81132 0.05710 0.13667 0.24486 1.17420 0.81437 0.72519 0.67414 0.93300 0.92088 0.87505 0.23405 0.20669 0.13115 1.17438 0.81415 0.79311 0.14300 0.85954 0.83510 0.82045 0.10025 0.19200 0.15572 0.52610 0.27137 0.51716 0.24890 0.51931 0.28445 0.51361 0.21040 0.51917 0.23803 0.51798 0.23758 0.51501 0.27712 0.51467 0.26510 0.51390 0.25083 0.48387 0.16616 0.50014 0.16134 4.4753 4.0588 1.6922 6.2743 -82.8769 -76.6345 -86.6547 -15.0106 -0.7658 1.0350 -0.8215 5.4208 -4.5993 -15.0106 -0.7658 1.0350 114.0437 22.1148 -4.6230 -8.7534 52.0927 -13.7344 -17.9267 -3.6290 1.1364 -3.8159 -3270.7722 -550.4291 -446.6628 -211.5388 -120.4834 -14.2062 13.1987 -25.0358 -1.2970 -607.6124 -569.3533 -176.8855 18.6758 -14.8011 3.8516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:13,7,11,12,8,6,10,5,9,14,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:25OOO1NCC3CC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s1s8;s4s9;s6;s10s11;s7;s1s3s4;s5;s7;s7;s8;s11;s12;s13;s13;s13;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.164650 0.000000 2.379752 7.497692 0.000000 2.278209 6.246212 2.396421 0.000000 5.056608 1.478185 7.298415 5.703492 0.000000 3.760509 2.403768 5.883035 4.185778 1.521598 0.000000 5.687790 2.484508 7.917716 6.432172 1.554176 2.565560 0.000000 2.521768 2.791067 4.818186 3.597225 2.539975 1.421935 3.320416 0.000000 1.418244 4.139911 3.501962 2.256706 3.797756 2.399763 4.536234 1.393419 0.000000 2.317747 4.982747 3.534878 1.410300 4.330941 2.809989 5.117329 2.470636 1.418784 0.000000 4.173701 3.648887 5.897705 3.786135 2.551820 1.418875 3.475371 2.464592 2.770336 2.405392 0.000000 3.643528 4.811612 4.889990 2.585145 3.869658 2.482875 4.705114 2.891804 2.451752 1.403045 1.418164 0.000000 6.247117 3.877436 8.250832 6.536926 2.595378 3.159067 1.542734 4.102977 5.031876 5.254659 3.489023 4.601689 0.000000 1.454556 6.389609 1.237936 1.402617 6.106252 4.666051 6.767336 3.674964 2.313766 2.326266 4.664489 3.708905 7.091102 0.000000 5.879470 2.130177 8.018285 6.216229 1.112406 2.158583 2.177470 3.423695 4.542517 4.811351 2.649429 4.058281 2.798595 6.798262 0.000000 5.181534 2.721267 7.423602 6.219624 2.172762 2.783301 1.106946 3.045997 4.225669 5.023903 3.877336 4.906412 2.189433 6.349745 3.083715 0.000000 6.644875 2.671051 8.928290 7.495157 2.172881 3.498393 1.111147 4.238132 5.531731 6.168931 4.423738 5.724395 2.175238 7.789793 2.521218 1.782861 0.000000 2.849083 2.501842 5.228416 4.435168 2.750933 2.190390 3.357259 1.092129 2.182697 3.467531 3.456415 3.983436 4.439387 4.217339 3.771697 2.858605 4.098877 0.000000 5.268674 3.986709 6.928378 4.722604 2.744890 2.174108 3.590801 3.450113 3.866132 3.399551 1.095973 2.169924 3.348246 5.704336 2.403921 4.254709 4.398550 4.353035 0.000000 4.506846 5.766218 5.352206 2.955896 4.743383 3.473248 5.537592 3.985802 3.455315 2.189344 2.192234 1.094083 5.210995 4.276906 4.747560 5.832705 6.532216 5.077295 2.509085 0.000000 6.956967 4.196615 8.920164 7.020588 2.862683 3.550746 2.201175 4.732894 5.646490 5.692035 3.606841 4.801658 1.106782 7.723235 2.613336 3.115833 2.542399 5.160387 3.126379 5.254806 0.000000 6.941447 4.672153 8.905498 7.322547 3.547969 4.156687 2.192045 4.930307 5.834660 6.116103 4.534296 5.552038 1.104470 7.799587 3.806055 2.534742 2.507313 5.141466 4.413554 6.135278 1.785185 0.000000 5.588715 4.245943 7.424721 5.651419 2.878304 2.867440 2.197807 3.719315 4.389463 4.439971 2.929576 3.805349 1.104090 6.279877 3.176665 2.550580 3.103611 4.256531 2.937960 4.368777 1.787180 1.786231 0.000000 3.250351 7.130058 2.735045 1.017297 6.499905 4.981090 7.228087 4.548107 3.247146 2.178726 4.351540 2.994401 7.184497 2.119873 6.909169 7.081439 8.303079 5.429555 5.157705 2.993910 7.588832 7.965380 6.240557 0.000000 6.069322 0.990874 8.425054 7.209054 2.026846 3.267784 2.568268 3.705320 5.080016 5.934203 4.464060 5.704266 4.020956 7.331578 2.463997 2.870931 2.323173 3.301610 4.654864 6.627566 4.279069 4.669790 4.613612 8.093909 0.000000 1.5604297 0.3567600 0.3275548 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5199 LenP2D= 17920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.98D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.905120400783 -666.765388917828 0.139731482955 -667.119308535600 -0.353919617771 -667.166360077192 -0.047051541592 -667.235049356933 -0.068689279741 -667.244565380833 -0.009516023900 -667.245238183312 -0.000672802479 -667.245310450940 -0.000072267628 -667.245322124524 -0.000011673584 -667.245313260759 0.000008863765 -667.245313208593 0.000000052166 -667.245313430951 -0.000000222358 -667.245313479640 -0.000000048689 -667.245313499680 -0.000000020039 -667.245313500823 -0.000000001143 -667.245313500830 -0.000000000007 -667.245313500855 -0.000000000025 -667.245313501 17 6.652120790722e+02 -3.309175882144e+03 1.101514119310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76073274e+00 1.59687431e+00 6.65769905e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000672407 0.002289856 0.000218867 -0.015476689 -0.007636906 -0.029047614 -0.028455932 -0.013644421 0.000893775 -0.004031477 -0.000333086 0.000409714 0.013002353 -0.005131540 0.012230411 0.008332769 0.008833972 0.000704905 -0.001562983 0.003448619 0.003799773 0.000705914 -0.010489572 -0.001782723 0.041923914 -0.018822615 -0.007394534 0.000381433 0.024408304 0.003663951 0.005719649 0.000375272 -0.000163726 0.007748280 0.012620014 0.001605629 0.001420896 -0.002375436 0.004717077 -0.046669826 -0.001962887 0.004549167 0.001801811 0.010757802 0.009528960 -0.005850259 -0.003988546 -0.003754253 0.008102587 0.000635961 -0.003117194 0.003290558 -0.005104829 -0.001938072 0.005291816 0.002301007 -0.000641303 -0.002998335 0.006628362 0.001279842 0.002635425 0.006932052 0.002549709 0.002986171 -0.003276464 0.005602577 -0.006221814 0.001423420 0.001815548 -0.008320083 -0.003504339 0.000229952 0.015571415 -0.004384001 -0.005960439 0.046669826 0.010998960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -667.264878145297 -667.265016949900 -0.000138804604 -667.265016340812 0.000000609088 -667.265017635809 -0.000001294997 -667.265010358230 0.000007277579 -667.265009991904 0.000000366326 -667.265010575439 -0.000000583534 -667.265010609983 -0.000000034545 -667.265010627337 -0.000000017353 -667.265010627606 -0.000000000270 -667.265010627611 -0.000000000005 -667.265010627627 -0.000000000016 -667.265010628 12 6.641491652694e+02 -3.276435252276e+03 1.085889229300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -18.828777 -18.766026 -18.764692 -14.070197 -10.061417 -9.977480 -9.972044 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13246 0.85917 0.96042 0.90716 0.97242 1.18797 1.24049 0.15686 0.37562 0.44700 1.13237 0.85944 0.94471 0.93144 1.09206 1.23758 1.10200 0.32844 0.44522 0.38859 1.13254 0.85915 0.98153 0.83468 1.05488 1.21937 1.10444 0.22504 0.38787 0.38706 1.15909 0.83118 0.82186 0.73678 0.97755 1.00955 1.14879 0.12787 0.22436 0.42922 1.17445 0.81400 0.74002 0.62591 0.90724 0.88481 0.75076 0.15796 0.13443 0.02919 1.17438 0.81399 0.75631 0.39135 0.89509 0.88955 0.80397 -0.19603 -0.23066 0.15349 1.17432 0.81423 0.72818 0.61624 0.90650 0.88824 0.85669 0.16473 0.17275 0.08180 1.17431 0.81401 0.74651 0.57473 0.89643 0.92954 0.81191 0.08714 0.23229 0.21375 1.17435 0.81390 0.76833 0.35019 0.86451 0.84124 0.86191 -0.06449 0.02023 0.17521 1.17429 0.81406 0.76085 0.31730 0.81344 0.93519 0.85991 -0.09499 -0.02764 0.16918 1.17437 0.81408 0.74924 0.56151 0.91539 0.90132 0.79845 0.15319 0.14266 0.23165 1.17432 0.81416 0.74511 0.52478 0.90424 0.90662 0.82163 0.04438 0.15147 0.24017 1.17424 0.81440 0.72399 0.68915 0.92875 0.90596 0.87281 0.23114 0.19737 0.14861 1.17449 0.81424 0.79183 0.16821 0.84742 0.81886 0.80344 0.08095 0.17750 0.16449 0.51700 0.28191 0.51165 0.25717 0.51343 0.29611 0.50583 0.20337 0.51519 0.24913 0.51314 0.24784 0.51018 0.28531 0.51015 0.26671 0.51010 0.25176 0.48477 0.17441 0.48963 0.17289 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 O O O N C C C C C C C C C C H H H H H H H H H H H -0.239567 -0.461853 -0.186567 -0.466247 -0.218762 0.548561 -0.403699 -0.480620 0.194612 0.278407 -0.441868 -0.326867 -0.686425 0.158570 0.201090 0.231184 0.190466 0.290801 0.235680 0.239022 0.204505 0.223138 0.238138 0.340827 0.337477 0.00000 1.95255835e+00 1.39949254e+00 1.07450444e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9629 3.5572 2.7311 6.6890 -83.2748 -77.6229 -85.7683 -15.5995 -4.7707 2.2164 -1.0528 4.5991 -3.5463 -15.5995 -4.7707 2.2164 126.3112 18.2617 8.1897 -2.5715 43.2469 10.1407 -12.6839 -0.9496 8.6174 2.5448 -3550.4353 -508.6470 -506.3909 -248.6828 -247.5858 -9.1414 -50.9935 -89.0919 -77.2282 -619.8195 -610.2941 -165.5504 -0.4208 -56.1759 -12.0212 0 -667.2650106 4.977E-9 8.851E-5 -0.7827172,3.4193012,-2.636584,-11.5978698,-3.5469133,1.6478038 C01 [X(C10H11N1O3)] 1.9525583 1.3994925 1.0745044 @ -0.000280234 -0.000024337 0.000064544 -0.000197717 -0.000037147 0.000050545 -0.000060781 -0.000020227 0.000053610 0.000133958 0.000105218 0.000067384 0.000236719 -0.000059698 -0.000008475 -0.000053066 0.000088836 -0.000012568 0.000013200 -0.000057856 -0.000001844 -0.000112227 -0.000082635 -0.000022434 0.000260865 0.000018230 -0.000020785 -0.000204725 0.000139650 0.000075028 -0.000115485 -0.000055901 0.000004115 0.000147019 0.000020830 -0.000010485 -0.000034660 -0.000014543 -0.000045307 0.000200995 -0.000146383 -0.000234867 0.000016756 0.000054978 0.000042194 0.000001621 0.000000797 0.000001864 0.000006220 0.000006906 -0.000004857 -0.000008971 -0.000007091 0.000008952 0.000040195 0.000003761 -0.000006501 -0.000004957 0.000006831 0.000005300 0.000015677 0.000049352 -0.000009876 0.000012407 -0.000004277 0.000003548 -0.000038639 0.000008323 0.000005001 -0.000077916 -0.000035589 0.000008103 0.000103744 0.000041972 -0.000012189 182.11189999999993 AuxInfo=1/0/N:13,7,11,12,8,6,10,5,9,14,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:25OOO1NCC3CC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s1s8;s4s9;s6;s10s11;s7;s1s3s4;s5;s7;s7;s8;s11;s12;s13;s13;s13;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000041228 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:13,7,11,12,8,6,10,5,9,14,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:25OOO1NCC3CC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s1s8;s4s9;s6;s10s11;s7;s1s3s4;s5;s7;s7;s8;s11;s12;s13;s13;s13;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7080.inp" -scrdir="/scratch/" chk=000041228-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 000041228 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000293 0.000093 0.042994 0.015528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.611509e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 859.1318379876 162 380 162 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 25 25 25 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 0 182.11189999999993 AuxInfo=1/0/N:13,7,11,12,8,6,10,5,9,14,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:25OOO1NCC3CC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s1s8;s4s9;s6;s10s11;s7;s1s3s4;s5;s7;s7;s8;s11;s12;s13;s13;s13;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.164651 0.000000 2.379752 7.497692 0.000000 2.278209 6.246213 2.396421 0.000000 5.056608 1.478185 7.298414 5.703492 0.000000 3.760509 2.403769 5.883035 4.185778 1.521598 0.000000 5.687791 2.484508 7.917717 6.432172 1.554176 2.565560 0.000000 2.521768 2.791067 4.818186 3.597225 2.539975 1.421936 3.320417 0.000000 1.418244 4.139912 3.501962 2.256706 3.797756 2.399763 4.536234 1.393419 0.000000 2.317747 4.982747 3.534878 1.410300 4.330941 2.809988 5.117329 2.470636 1.418784 0.000000 4.173701 3.648888 5.897705 3.786134 2.551820 1.418874 3.475372 2.464592 2.770336 2.405391 0.000000 3.643528 4.811612 4.889990 2.585145 3.869658 2.482875 4.705114 2.891804 2.451752 1.403045 1.418163 0.000000 6.247117 3.877436 8.250833 6.536926 2.595378 3.159066 1.542735 4.102977 5.031876 5.254659 3.489023 4.601689 0.000000 1.454556 6.389609 1.237935 1.402617 6.106252 4.666051 6.767336 3.674964 2.313766 2.326267 4.664489 3.708905 7.091102 0.000000 5.879470 2.130176 8.018285 6.216229 1.112406 2.158583 2.177470 3.423695 4.542518 4.811351 2.649430 4.058281 2.798596 6.798262 0.000000 5.181535 2.721267 7.423602 6.219624 2.172762 2.783301 1.106946 3.045997 4.225669 5.023903 3.877336 4.906412 2.189433 6.349745 3.083716 0.000000 6.644875 2.671050 8.928289 7.495156 2.172881 3.498393 1.111147 4.238132 5.531731 6.168930 4.423738 5.724395 2.175239 7.789793 2.521218 1.782861 0.000000 2.849083 2.501842 5.228417 4.435168 2.750932 2.190390 3.357258 1.092129 2.182697 3.467530 3.456415 3.983435 4.439387 4.217339 3.771697 2.858605 4.098877 0.000000 5.268674 3.986709 6.928378 4.722604 2.744890 2.174108 3.590801 3.450114 3.866132 3.399550 1.095973 2.169923 3.348247 5.704336 2.403921 4.254709 4.398550 4.353034 0.000000 4.506846 5.766218 5.352206 2.955895 4.743384 3.473247 5.537592 3.985802 3.455315 2.189343 2.192234 1.094083 5.210995 4.276906 4.747560 5.832705 6.532216 5.077295 2.509085 0.000000 6.956967 4.196615 8.920164 7.020588 2.862683 3.550746 2.201175 4.732894 5.646490 5.692035 3.606841 4.801657 1.106782 7.723235 2.613336 3.115833 2.542399 5.160386 3.126380 5.254806 0.000000 6.941447 4.672153 8.905499 7.322547 3.547970 4.156687 2.192045 4.930307 5.834660 6.116103 4.534297 5.552038 1.104471 7.799588 3.806056 2.534742 2.507313 5.141465 4.413555 6.135278 1.785186 0.000000 5.588715 4.245943 7.424721 5.651419 2.878305 2.867439 2.197807 3.719315 4.389464 4.439971 2.929577 3.805349 1.104090 6.279877 3.176666 2.550580 3.103611 4.256531 2.937961 4.368777 1.787180 1.786231 0.000000 3.250350 7.130058 2.735045 1.017297 6.499905 4.981089 7.228087 4.548107 3.247145 2.178726 4.351540 2.994400 7.184496 2.119873 6.909169 7.081439 8.303078 5.429554 5.157704 2.993910 7.588831 7.965380 6.240557 0.000000 6.069323 0.990874 8.425055 7.209054 2.026846 3.267785 2.568268 3.705321 5.080016 5.934203 4.464061 5.704267 4.020957 7.331579 2.463997 2.870932 2.323173 3.301610 4.654865 6.627566 4.279069 4.669790 4.613612 8.093909 0.000000 C10H11NO3 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 0 182.11189999999993 AuxInfo=1/0/N:13,7,11,12,8,6,10,5,9,14,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:25OOO1NCC3CC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s1s8;s4s9;s6;s10s11;s7;s1s3s4;s5;s7;s7;s8;s11;s12;s13;s13;s13;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5604297 0.3567600 0.3275548 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= 5671 NPrTT= 29247 LenC2= 5199 LenP2D= 17920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.98D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.946460829806 -666.776366382589 0.170094447217 -667.128430411518 -0.352064028929 -667.161186138840 -0.032755727322 -667.250537749817 -0.089351610977 -667.263990449323 -0.013452699506 -667.265037736654 -0.001047287331 -667.265145207073 -0.000107470418 -667.265164959269 -0.000019752196 -667.265012136451 0.000152822817 -667.265011979138 0.000000157313 -667.265012398186 -0.000000419048 -667.265012486584 -0.000000088398 -667.265012524222 -0.000000037639 -667.265012525899 -0.000000001676 -667.265012525967 -0.000000000068 -667.265012525985 -0.000000000018 -667.265012525976 0.000000000009 -667.265012526 18 6.641492467323e+02 -3.276435379495e+03 1.085889282249e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338987. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.26D-15 1.28D-09 XBig12= 3.64D+02 1.35D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.26D-15 1.28D-09 XBig12= 1.03D+02 1.57D+00. 75 vectors produced by pass 2 Test12= 7.26D-15 1.28D-09 XBig12= 4.07D-01 8.20D-02. 75 vectors produced by pass 3 Test12= 7.26D-15 1.28D-09 XBig12= 2.72D-04 1.49D-03. 52 vectors produced by pass 4 Test12= 7.26D-15 1.28D-09 XBig12= 4.64D-08 2.97D-05. 7 vectors produced by pass 5 Test12= 7.26D-15 1.28D-09 XBig12= 4.69D-12 3.11D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.28D-09 XBig12= 1.29D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 361 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.495 2.023 115.089 -9.001 -10.094 74.188 335.359 11.235 235.709 -33.223 -35.363 118.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1004.600S Tue May 9 11:14:49 2017 -18.82877 -18.76603 -18.76470 -14.07020 -10.06142 -9.97747 -9.97204 -9.96468 -9.93061 -9.92616 -9.92124 -9.92009 -9.90978 -9.89526 -1.03977 -0.96240 -0.93439 -0.88843 -0.79520 -0.72841 -0.69746 -0.68941 -0.62649 -0.60492 -0.58010 -0.57360 -0.53923 -0.50922 -0.48559 -0.46326 -0.43954 -0.43000 -0.42135 -0.41155 -0.40264 -0.38353 -0.37503 -0.36274 -0.35460 -0.34903 -0.34607 -0.32336 -0.32213 -0.31523 -0.30507 -0.28467 -0.28235 -0.24914 -0.23261 -0.22627 -0.20466 -0.05662 -0.04130 -0.01377 0.02788 0.03699 0.07247 0.07794 0.08528 0.09179 0.10516 0.10916 0.12045 0.12952 0.13460 0.13799 0.14862 0.15971 0.16230 0.16845 0.18954 0.19285 0.20050 0.20720 0.22064 0.24110 0.24450 0.25836 0.26804 0.27467 0.28524 0.29332 0.29629 0.30627 0.30913 0.31209 0.32088 0.33784 0.34595 0.36309 0.36352 0.37725 0.38994 0.39802 0.39970 0.41226 0.41884 0.43145 0.44664 0.46427 0.47403 0.48412 0.50978 0.51659 0.53163 0.56143 0.57231 0.57989 0.62012 0.62189 0.63287 0.64512 0.68487 0.71398 0.73122 0.73511 0.76405 0.79109 0.79957 0.80417 0.83300 0.86186 0.87576 0.89724 0.90904 0.91966 0.94109 0.96847 0.99066 0.99998 1.02287 1.03579 1.07461 1.08934 1.09448 1.11002 1.13263 1.13745 1.16492 1.18398 1.28498 1.28702 1.36082 1.42341 1.43769 1.62069 1.70103 1.74273 22.28218 22.38825 22.50406 22.53742 22.56079 22.60806 22.63593 22.65047 22.70249 22.76932 31.46206 41.50572 41.51094 41.52191 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 O O O N C C C C C C C C C C H H H H H H H H H H H -0.239560 -0.461810 -0.186566 -0.466202 -0.219059 0.548841 -0.403574 -0.480658 0.194671 0.278404 -0.442074 -0.326927 -0.686438 0.158542 0.201138 0.231159 0.190457 0.290809 0.235735 0.239037 0.204502 0.223135 0.238131 0.340831 0.337476 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 O N C C C C C C C C C C -0.239560 -0.124334 -0.186566 -0.125371 -0.017921 0.548841 0.018042 -0.189849 0.194671 0.278404 -0.206339 -0.087891 -0.020670 0.158542 0.00000 1.98856412e+00 1.71557676e+00 -1.66647363e-01 1.86494964e+02 2.02288046e+00 1.15088880e+02 -9.00108599e+00 -1.00941753e+01 7.41875875e+01 -6.8848 -3.2953 -0.0003 -0.0003 0.0005 6.0794 35.6435 66.4875 105.1024 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.3482 66.4787 105.1013 141.9199 154.9899 202.6476 226.7761 253.2705 284.8800 297.9590 326.0542 371.8902 409.4854 438.7173 460.0843 513.5398 557.6909 581.5998 587.4717 636.6136 678.8396 682.0717 724.6252 737.2385 804.3466 812.6032 817.9607 854.4343 874.2301 904.0042 933.4665 936.8835 982.5063 1041.7825 1059.6660 1072.7273 1100.6783 1124.9693 1144.9774 1194.8104 1230.9181 1245.5340 1254.2363 1260.3923 1286.0363 1325.6369 1334.6019 1387.2600 1394.8209 1432.0449 1444.4170 1461.5954 1474.9459 1485.8884 1491.8978 1625.4968 1637.2858 1755.6058 2941.2737 2962.2091 2981.5464 3034.7061 3075.4940 3088.4006 3134.0256 3163.5126 3189.1655 3560.1209 3620.8855 4.2997 4.6292 2.4782 2.9709 6.7264 3.5749 1.2999 3.7613 2.7507 1.6601 3.9572 4.4106 4.1674 3.7919 3.5593 7.0187 5.1091 1.1470 4.9313 3.8104 8.3330 10.8307 3.0492 4.3334 1.7151 3.6466 1.8098 3.0330 1.9348 1.4939 3.3539 1.3658 6.5099 1.9186 3.6250 2.0039 1.8884 1.9504 1.4260 1.8849 1.8248 1.3176 1.3589 2.0053 1.1698 1.6048 2.1064 1.4810 1.3310 2.5881 4.2374 1.1748 1.0434 1.0560 3.6051 7.1404 8.3938 11.0414 1.0845 1.0633 1.0371 1.0971 1.0989 1.1002 1.0887 1.0964 1.0932 1.0658 1.0808 0.0032 0.0121 0.0161 0.0353 0.0952 0.0865 0.0394 0.1422 0.1315 0.0868 0.2479 0.3594 0.4117 0.4300 0.4439 1.0906 0.9362 0.2286 1.0027 0.9099 2.2625 2.9687 0.9433 1.3877 0.6538 1.4187 0.7134 1.3046 0.8713 0.7193 1.7219 0.7063 3.7025 1.2269 2.3983 1.3587 1.3479 1.4543 1.1015 1.5854 1.6290 1.2044 1.2595 1.8769 1.1399 1.6616 2.2105 1.6792 1.5257 3.1271 5.2088 1.4787 1.3374 1.3737 4.7276 11.1159 13.2574 20.0507 5.5280 5.4970 5.4318 5.9530 6.1242 6.1826 6.3002 6.4650 6.5508 7.9590 8.3488 1.2561 1.3035 0.5276 2.5982 1.3028 3.2917 1.4035 5.2505 52.6426 78.3771 13.2407 4.3067 9.0224 6.8360 2.5630 6.1880 12.1241 118.4268 3.5579 14.0630 5.6832 19.9148 6.5256 1.3213 114.0370 77.8703 25.4655 7.9996 15.2063 24.0421 23.0794 0.7560 51.8056 1.5462 12.6739 7.9679 13.3184 58.1528 35.0020 27.2814 13.9719 8.9592 4.3163 26.0000 1.4301 20.9499 96.4758 11.0236 29.5208 2.2038 56.1552 20.9750 6.8254 11.1458 62.3912 16.6134 7.9493 857.6298 44.2757 54.9042 26.9150 18.8114 47.2753 47.2904 10.7649 9.7109 1.3142 4.9883 76.9435 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.05 -0.04 -0.12 -0.06 -0.10 0.14 -0.04 -0.02 -0.12 0.00 0.02 0.07 -0.02 -0.05 0.00 -0.01 -0.03 0.04 0.07 0.09 -0.04 -0.03 -0.04 -0.05 -0.03 -0.02 -0.03 0.00 0.01 0.09 0.01 0.01 0.15 0.02 0.03 0.18 0.18 0.15 -0.22 -0.03 -0.01 -0.06 -0.05 -0.12 -0.10 0.08 0.20 0.07 0.04 0.03 -0.06 -0.05 -0.06 -0.13 0.03 0.03 0.21 0.04 0.06 0.27 0.16 0.04 -0.33 0.24 0.24 -0.25 0.21 0.22 -0.20 0.01 0.04 0.13 -0.06 -0.10 0.12 0.00 0.03 0.13 -0.10 0.07 -0.07 -0.04 -0.08 -0.15 -0.06 -0.05 -0.12 -0.02 0.04 0.02 -0.01 0.06 0.12 0.09 -0.07 -0.03 0.01 0.08 0.21 0.00 0.05 0.14 -0.04 0.00 -0.01 -0.04 0.03 0.01 -0.05 0.00 -0.06 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