Gaussian 09 GINC-KIMIK2077 CBGUSER 000028423 EM64L-G09RevD.01 3-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 210.1219999999999 0 1 AuxInfo=1/0/N:14,16,13,8,9,10,11,12,6,7,15,5,3,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:29OOO1O1NC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s5;s1;s6;s6;s7s8;s7s9;s3s5;s2;s13;s1s2s4;s12;s8;s9;s10;s11;s5;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9084.inp" -scrdir="/scratch/" chk=000028423.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 000028423 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 16 16 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 16 16 16 7 15 13 15 12 15 6 12 21 8 9 10 11 10 17 11 18 19 20 16 14 22 23 24 25 26 27 28 29 1.361 1.4027 1.4313 1.3631 1.2268 1.2247 1.3952 1.4013 1.0178 1.3948 1.3949 1.3948 1.3948 1.3949 1.081 1.3949 1.0871 1.0868 1.0866 1.5081 1.5138 1.0957 1.0958 1.0949 1.095 1.0936 1.0937 1.0934 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 7 13 6 6 12 5 5 8 1 1 10 6 6 10 6 6 11 7 7 8 7 7 9 3 3 5 2 2 2 14 14 22 13 13 13 24 24 25 1 1 2 12 12 12 27 27 28 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 15 12 21 21 8 9 9 10 11 11 10 17 17 11 18 18 8 19 19 9 20 20 5 16 16 14 22 23 22 23 23 24 25 26 25 26 26 2 4 4 27 28 29 28 29 29 114.3791 115.5725 128.1249 115.2466 116.6285 119.9954 120.0022 120.0024 120.0012 119.9929 120.0059 119.9977 124.2781 115.7242 119.9973 120.7982 119.2044 119.9988 120.3074 119.6938 119.9979 120.3779 119.6241 127.437 120.8004 111.7624 109.0152 109.467 109.4581 109.7456 109.7481 109.3926 110.6077 110.6046 110.9551 106.8709 108.8465 108.842 109.055 125.0859 125.8591 109.7318 109.817 109.8457 108.9845 109.5438 108.898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 7 7 15 15 15 13 13 12 12 21 21 6 6 21 21 5 5 9 9 5 5 8 8 1 1 11 11 1 1 10 10 6 6 17 17 6 6 18 18 3 3 3 5 5 5 2 2 2 22 22 22 23 23 23 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 15 15 13 13 13 15 15 6 6 6 6 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 10 11 2 4 14 22 23 1 4 8 9 8 9 3 16 3 16 10 17 10 17 11 18 11 18 8 19 8 19 9 20 9 20 7 19 7 19 7 20 7 20 27 28 29 27 28 29 24 25 26 24 25 26 24 25 26 -90.0008 90.081 179.9662 -0.0022 -179.9995 -59.9449 59.9482 -179.9768 -0.0087 0.0058 179.985 -179.972 0.0072 0.1886 -179.9988 -179.8339 -0.0212 179.9927 0.0076 0.0135 -179.9716 -179.9828 0.0047 -0.0036 179.9839 -179.9153 0.0143 0.0029 179.9325 179.9252 -0.0265 0.007 -179.9447 -0.0131 -179.9432 179.9732 0.0432 -0.0066 179.9455 -179.9944 -0.0423 118.0671 -1.709 -121.4494 -61.7597 178.4642 58.7238 -59.0924 59.112 -179.9941 -178.975 -60.7705 60.1233 60.7807 178.9851 -60.121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6320 LenP2D= 20682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.68D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00263 0.00579 0.01047 0.01664 0.01705 0.01743 0.01769 0.02040 0.02104 0.02127 0.02156 0.02158 0.02164 0.02177 0.02193 0.02310 0.02726 0.04270 0.05187 0.05531 0.05637 0.05834 0.06885 0.07801 0.09925 0.10613 0.13379 0.13587 0.15473 0.15746 0.15968 0.15998 0.16037 0.16041 0.16078 0.16095 0.16122 0.16830 0.19756 0.21734 0.22208 0.22322 0.23067 0.23899 0.24219 0.25066 0.25190 0.25447 0.27525 0.30605 0.31121 0.32301 0.34152 0.34191 0.34243 0.34257 0.34393 0.34437 0.34452 0.34711 0.35138 0.35165 0.35226 0.35577 0.36527 0.39161 0.41945 0.42670 0.44748 0.44866 0.45405 0.46392 0.46746 0.47121 0.47781 0.53018 0.56673 0.77387 0.87075 0.91934 RFO step: Lambda=-6.18823198D-08. 1 2 3 0.00184177 0.00000252 0.00000000 0.00000175 0.00000030 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 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.70690 2.62176 2.83266 2.60644 2.39336 2.36483 2.69332 2.64037 1.93169 2.68734 2.68204 2.66557 2.67038 2.65865 2.06134 2.66320 2.07438 2.06695 2.06046 2.88703 2.87918 2.08797 2.08804 2.08441 2.08440 2.08852 2.08555 2.08554 2.08633 2.15667 2.00341 2.24506 2.01073 2.02739 2.14898 2.05203 2.08218 1.97431 2.19679 2.11209 2.08396 2.08544 2.11378 2.12114 2.09248 2.06957 2.10296 2.07412 2.10611 2.06404 2.11050 2.10864 2.15817 2.12464 2.00037 1.85578 1.88971 1.88922 1.96688 1.96638 1.89281 1.93631 1.93626 1.91325 1.89233 1.89223 1.89233 1.84864 2.23560 2.19895 1.90041 1.90026 1.99239 1.86993 1.89846 1.89861 3.13703 -0.00526 3.14101 -0.00056 -3.13328 -1.01552 1.03300 3.14118 -0.00044 -0.00487 3.13690 3.13716 -0.00426 0.00093 -3.14099 -3.14110 0.00016 -3.14135 0.00071 0.00007 -3.14105 3.14136 -0.00083 -0.00007 3.14093 3.14095 -0.00059 0.00002 -3.14152 -3.14086 0.00119 -0.00002 -3.14116 -0.00004 3.14149 3.14107 -0.00058 0.00004 3.14118 -3.14096 0.00018 1.01619 -1.01705 3.14112 -2.12508 2.12487 -0.00015 -1.05211 1.05242 -3.14140 -3.11973 -1.01520 1.07417 1.01463 3.11916 -1.07465 0.00008 0.00001 0.00001 0.00005 -0.00008 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00004 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00011 -0.00012 0.00010 -0.00006 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00003 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00003 0.00002 0.00001 0.00000 0.00001 0.00006 0.00001 -0.00001 0.00017 -0.00001 -0.00002 0.00011 -0.00009 0.00000 0.00002 -0.00002 -0.00011 0.00010 0.00002 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00008 -0.00005 0.00006 0.00013 -0.00019 0.00002 -0.00001 0.00012 -0.00006 0.00001 -0.00007 -0.00002 0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00007 0.00011 -0.00004 -0.00002 0.00007 -0.00023 0.00010 0.00001 0.00008 -0.00062 -0.00062 0.00011 0.00009 -0.00135 -0.00142 -0.00144 -0.00014 -0.00013 0.00045 0.00038 0.00046 0.00039 -0.00019 0.00011 -0.00020 0.00010 -0.00006 -0.00008 0.00001 0.00000 0.00018 0.00007 0.00011 0.00001 0.00007 0.00005 0.00007 0.00004 0.00005 -0.00001 0.00006 -0.00001 -0.00010 -0.00008 -0.00008 -0.00006 -0.00015 -0.00008 -0.00004 0.00003 0.00135 0.00121 0.00120 0.00106 0.00092 0.00091 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00013 0.00015 0.00016 0.00015 -0.00001 0.00011 0.00010 -0.00005 -0.00002 -0.00002 0.00006 -0.00001 -0.00003 0.00000 -0.00003 -0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00009 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00002 -0.00010 -0.00007 0.00007 -0.00007 -0.00001 -0.00001 -0.00002 0.00003 -0.00004 -0.00004 0.00009 -0.00001 0.00005 -0.00004 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00006 -0.00001 -0.00003 0.00011 -0.00008 -0.00001 -0.00008 0.00002 -0.00002 0.00004 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00006 0.00012 0.00004 -0.00005 0.00001 -0.00002 -0.00011 -0.00013 -0.00019 -0.00012 -0.00013 -0.00172 -0.00179 -0.00178 -0.00006 -0.00005 0.00029 0.00032 0.00026 0.00028 0.00000 -0.00013 0.00004 -0.00009 -0.00007 -0.00007 -0.00010 -0.00009 -0.00009 0.00013 -0.00007 0.00015 0.00000 0.00005 0.00005 0.00011 -0.00016 -0.00005 -0.00022 -0.00011 0.00011 0.00005 0.00010 0.00005 0.00023 0.00012 0.00001 -0.00010 -0.00020 -0.00031 -0.00017 -0.00007 -0.00018 -0.00004 -0.00015 -0.00016 -0.00015 -0.00004 -0.00005 -0.00004 -0.00011 -0.00011 -0.00011 0.00022 -0.00012 -0.00001 0.00020 -0.00011 -0.00002 -0.00001 0.00008 0.00001 -0.00005 0.00003 -0.00004 -0.00003 0.00005 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00010 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00007 -0.00009 0.00006 0.00004 -0.00010 -0.00001 0.00000 0.00001 -0.00016 0.00005 0.00011 0.00000 0.00008 -0.00008 0.00001 -0.00001 -0.00001 -0.00006 0.00006 0.00000 -0.00008 0.00014 -0.00007 0.00003 0.00023 -0.00026 0.00001 -0.00009 0.00014 -0.00008 0.00006 -0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00005 0.00016 -0.00010 0.00009 0.00011 -0.00027 0.00011 0.00000 -0.00002 -0.00075 -0.00080 -0.00001 -0.00003 -0.00307 -0.00321 -0.00322 -0.00020 -0.00018 0.00075 0.00070 0.00072 0.00067 -0.00019 -0.00002 -0.00016 0.00001 -0.00014 -0.00015 -0.00009 -0.00010 0.00009 0.00020 0.00004 0.00015 0.00007 0.00010 0.00012 0.00015 -0.00010 -0.00006 -0.00016 -0.00012 0.00001 -0.00002 0.00002 -0.00001 0.00008 0.00004 -0.00003 -0.00007 0.00115 0.00090 0.00103 0.00099 0.00074 0.00087 -0.00019 -0.00017 -0.00016 -0.00004 -0.00003 -0.00001 0.00002 0.00003 0.00005 2.70712 2.62165 2.83265 2.60664 2.39324 2.36481 2.69331 2.64046 1.93170 2.68730 2.68207 2.66553 2.67036 2.65870 2.06134 2.66322 2.07437 2.06694 2.06044 2.88712 2.87919 2.08800 2.08804 2.08442 2.08439 2.08852 2.08556 2.08552 2.08634 2.15675 2.00332 2.24512 2.01077 2.02730 2.14897 2.05203 2.08219 1.97415 2.19684 2.11220 2.08396 2.08552 2.11371 2.12115 2.09247 2.06956 2.10290 2.07418 2.10611 2.06397 2.11065 2.10857 2.15820 2.12488 2.00010 1.85579 1.88962 1.88936 1.96680 1.96643 1.89278 1.93629 1.93630 1.91323 1.89233 1.89223 1.89233 1.84858 2.23575 2.19885 1.90050 1.90037 1.99212 1.87004 1.89846 1.89859 3.13628 -0.00607 3.14100 -0.00059 -3.13635 -1.01873 1.02978 3.14098 -0.00062 -0.00412 3.13760 3.13788 -0.00359 0.00075 -3.14101 -3.14126 0.00017 -3.14149 0.00057 -0.00002 -3.14115 3.14145 -0.00063 -0.00003 3.14108 3.14102 -0.00049 0.00014 -3.14137 -3.14096 0.00113 -0.00018 -3.14128 -0.00004 3.14147 3.14109 -0.00059 0.00013 3.14122 -3.14098 0.00011 1.01733 -1.01615 -3.14104 -2.12410 2.12561 0.00072 -1.05230 1.05224 -3.14155 -3.11977 -1.01523 1.07416 1.01465 3.11919 -1.07460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000017 0.008182 0.001842 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.595044e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 16 16 16 7 15 13 15 12 15 6 12 21 8 9 10 11 10 17 11 18 19 20 16 14 22 23 24 25 26 27 28 29 1.4324 1.3874 1.499 1.3793 1.2665 1.2514 1.4252 1.3972 1.0222 1.4221 1.4193 1.4106 1.4131 1.4069 1.0908 1.4093 1.0977 1.0938 1.0903 1.5277 1.5236 1.1049 1.1049 1.103 1.103 1.1052 1.1036 1.1036 1.104 -DE/DX = 0.0001|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 7 13 6 6 12 5 5 8 1 1 10 6 6 10 6 6 11 7 7 8 7 7 9 3 3 5 2 2 2 14 14 22 13 13 13 24 24 25 1 1 2 12 12 12 27 27 28 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 15 12 21 21 8 9 9 10 11 11 10 17 17 11 18 18 8 19 19 9 20 20 5 16 16 14 22 23 22 23 23 24 25 26 25 26 26 2 4 4 27 28 29 28 29 29 123.5683 114.7869 128.6327 115.2062 116.1612 123.1275 117.5725 119.2999 113.1194 125.8666 121.014 119.4022 119.4869 121.1109 121.5322 119.8902 118.5775 120.4907 118.8383 120.671 118.2609 120.923 120.8161 123.6542 121.7332 114.6127 106.3281 108.2723 108.2444 112.6937 112.6651 108.45 110.9426 110.9397 109.6213 108.4224 108.4168 108.4224 105.9192 128.0903 125.9904 108.8855 108.8767 114.1557 107.1391 108.7736 108.7826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 7 7 15 15 15 13 13 12 12 21 21 6 6 21 21 5 5 9 9 5 5 8 8 1 1 11 11 1 1 10 10 6 6 17 17 6 6 18 18 3 3 3 5 5 5 2 2 2 22 22 22 23 23 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 7 15 15 13 13 13 15 15 6 6 6 6 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 16 16 16 16 16 16 14 14 14 14 14 14 14 14 10 11 2 4 14 22 23 1 4 8 9 8 9 3 16 3 16 10 17 10 17 11 18 11 18 8 19 8 19 9 20 9 20 7 19 7 19 7 20 7 20 27 28 29 27 28 29 24 25 26 24 25 26 24 25 179.7387 -0.3015 179.9666 -0.032 -179.5238 -58.1852 59.1868 179.9763 -0.0251 -0.2789 179.731 179.7462 -0.244 0.0536 -179.9654 -179.9717 0.0094 -179.9861 0.0409 0.0039 -179.9691 179.9865 -0.0477 -0.004 179.9617 179.9631 -0.0339 0.0011 -179.9959 -179.9579 0.0681 -0.0011 -179.9751 -0.0025 179.9944 179.97 -0.033 0.0026 179.9766 -179.9636 0.0104 58.2232 -58.2725 -180.0272 -121.7583 121.746 -0.0087 -60.2816 60.2991 -179.9887 -178.7473 -58.1667 61.5455 58.1341 178.7147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:14,16,13,8,9,10,11,12,6,7,15,5,3,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:29OOO1O1NC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s5;s1;s6;s6;s7s8;s7s9;s3s5;s2;s13;s1s2s4;s12;s8;s9;s10;s11;s5;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.252544 0.000000 6.520634 8.440042 0.000000 2.332848 2.305116 6.887720 0.000000 5.545872 7.570894 2.357748 5.978622 0.000000 4.150658 6.195355 3.011020 4.725117 1.395215 0.000000 1.361020 3.492381 5.268069 2.678976 4.184853 2.789638 0.000000 3.658515 5.642146 2.864218 4.305451 2.416126 1.394753 2.415960 0.000000 3.658383 5.642608 4.390032 4.306122 2.416356 1.394922 2.415893 2.415959 0.000000 2.386670 4.328904 4.188992 3.310682 3.690732 2.415921 1.394783 1.394945 2.789688 0.000000 2.386559 4.329635 5.349374 3.311767 3.690861 2.416017 1.394770 2.789739 1.394892 2.415896 0.000000 6.505107 8.498714 1.226806 6.872540 1.401348 2.514871 5.168917 2.959539 3.753272 4.353882 4.927888 0.000000 3.577166 1.431280 9.377179 2.714764 8.556010 7.225906 4.681820 6.680944 6.681805 5.430083 5.431299 9.454462 0.000000 4.638793 2.398333 10.711537 4.204066 9.917417 8.557521 5.888467 7.974061 7.974920 6.656180 6.657339 10.821175 1.513790 0.000000 1.402689 1.363081 7.180524 1.224669 6.257766 4.900031 2.322919 4.399526 4.399816 3.169765 3.170329 7.191854 2.364491 3.659794 0.000000 7.887216 9.885810 2.382062 8.185905 2.409421 3.768814 6.532272 4.436512 4.791513 5.823845 6.098577 1.508117 10.817626 12.207310 8.561306 0.000000 4.488535 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3.600973 1.498980 10.184842 2.765129 9.038755 7.644096 4.886682 7.276944 6.808042 5.972163 5.398741 10.142648 0.000000 4.612859 2.419180 11.169324 4.251911 10.242502 8.824489 6.009206 8.278667 8.121178 6.904596 6.721486 11.257889 1.523597 0.000000 1.387378 1.379267 7.811042 1.251414 6.615137 5.218636 2.484828 4.914090 4.428804 3.687788 3.027516 7.722192 2.425467 3.693972 0.000000 8.064464 10.245135 2.444064 9.093967 2.462581 3.848022 6.654739 4.581112 4.858275 5.972889 6.200796 1.527749 11.490327 12.663934 9.065033 0.000000 4.552992 6.720572 2.192046 6.389322 2.748764 2.176992 3.440326 1.090815 3.438810 2.180631 3.943290 2.785862 8.152553 9.050366 5.851631 4.302697 0.000000 4.683862 6.481998 4.898841 4.705236 2.644446 2.184516 3.414126 3.448449 1.097716 3.905073 2.161284 4.039099 7.398270 8.792033 5.118993 4.820006 4.348022 0.000000 2.526251 4.461737 4.720513 4.807687 4.674655 3.441306 2.162036 2.178458 3.900881 1.093785 3.437204 5.177272 5.952143 6.665976 3.912916 6.702301 2.528476 4.998520 0.000000 2.821700 4.158271 6.431223 2.212763 4.611530 3.456964 2.183870 3.942863 2.179308 3.448046 1.090346 5.936788 4.932915 6.366603 2.780483 7.030993 5.033635 2.493115 4.337043 0.000000 6.166143 8.234469 3.223217 6.786820 1.022207 2.077773 4.739050 3.381470 2.539479 4.520319 3.947015 2.063146 9.343638 10.633140 6.949977 2.528534 3.751776 2.301731 5.502588 4.633632 0.000000 3.927744 2.122810 10.369530 2.700020 9.095634 7.735884 5.083401 7.488830 6.807497 6.249368 5.421369 10.249199 1.104905 2.200253 2.675389 11.547186 8.407466 7.307206 6.334427 4.845249 9.330266 0.000000 3.931682 2.122478 10.378022 2.712952 9.103256 7.743189 5.089401 7.495172 6.815190 6.254888 5.428629 10.257475 1.104945 2.199930 2.682293 11.555592 8.413599 7.315471 6.338724 4.852883 9.337499 1.792894 0.000000 4.709717 2.670861 11.126535 4.676084 10.333664 8.915241 6.115447 8.275154 8.309605 6.889832 6.938016 11.286813 2.177014 1.103025 3.976630 12.719096 8.983708 9.038288 6.554530 6.681609 10.779432 3.113678 2.546454 0.000000 4.706356 2.670961 11.118579 4.668783 10.327023 8.908949 6.110453 8.269367 8.303422 6.884735 6.932454 11.279322 2.176970 1.103015 3.972006 12.711526 8.977876 9.031787 6.550187 6.676257 10.773293 2.547014 3.113431 1.789492 0.000000 5.601034 3.393031 12.189511 4.895355 11.163118 9.756377 6.962100 9.287719 8.964156 7.931706 7.555275 12.226228 2.161875 1.105197 4.554196 13.604038 10.093078 9.558298 7.741837 7.085980 11.496495 2.549247 2.549023 1.791198 1.791254 0.000000 8.640721 10.824756 2.752120 9.743438 3.191524 4.505268 7.254198 5.113670 5.554949 6.501421 6.865988 2.154874 12.092262 13.235230 9.675304 1.103624 4.724678 5.545753 7.161954 7.712130 3.305046 12.229531 12.107315 13.209896 13.321826 14.188955 0.000000 8.640257 10.823558 2.752277 9.738987 3.191349 4.504817 7.253469 5.114999 5.552695 6.502211 6.863916 2.154756 12.089689 13.232308 9.672987 1.103619 4.727631 5.542052 7.163626 7.709148 3.304950 12.095861 12.235333 13.327006 13.199356 14.185308 1.775900 0.000000 8.225299 10.348690 3.368225 8.971646 2.574918 3.990863 6.793530 4.999690 4.716277 6.327129 6.117605 2.221119 11.503039 12.760294 9.095018 1.104040 4.943059 4.430800 7.174946 6.818147 2.186298 11.498225 11.506210 12.870223 12.863200 13.648504 1.794757 1.794853 0.000000 2.4355618 0.1603589 0.1508866 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= 179 179 179 179 179 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6194 LenP2D= 20206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.26D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.246321852569 -781.114572472650 0.131749379919 -781.507840343971 -0.393267871321 -781.502169013518 0.005671330453 -781.583883947806 -0.081714934288 -781.647438972466 -0.063555024660 -781.648185228247 -0.000746255781 -781.648417289819 -0.000232061572 -781.648439240956 -0.000021951137 -781.648443218188 -0.000003977232 -781.648440158412 0.000003059776 -781.648440203810 -0.000000045398 -781.648440306890 -0.000000103079 -781.648440340905 -0.000000034016 -781.648440357962 -0.000000017056 -781.648440358120 -0.000000000158 -781.648440358147 -0.000000000027 -781.648440358167 -0.000000000020 -781.648440358 18 7.790535494107e+02 -3.902067813139e+03 1.304188929877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.43084213e-04 -1.26287399e+00 -6.29682712e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 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 0.054872356 0.001973720 0.010298889 -0.012927104 -0.010075164 0.031397577 0.017845944 0.046257769 0.017643957 -0.010530031 0.007129131 -0.030474673 -0.010180304 -0.000560180 -0.002239544 -0.007944377 0.009342349 0.000763178 -0.039414150 -0.001644440 -0.006175042 0.014261203 0.019459019 0.009830032 0.003620277 -0.011013992 -0.001552093 0.001924046 0.002093778 0.002077490 0.002227040 -0.009607381 -0.001533120 -0.014553331 -0.040274799 -0.015233823 0.021870621 0.007960629 -0.019922206 -0.001066395 -0.002965482 0.010094530 0.005159003 -0.004651983 0.019180571 -0.005620779 -0.002315066 -0.001462128 -0.010979335 0.000543351 -0.002247051 -0.003321433 -0.005490556 -0.002306482 0.003492667 0.004117848 0.001693936 0.004744389 -0.003643647 -0.000365383 -0.004171412 -0.002131941 -0.001573815 -0.003101002 -0.001991574 -0.007167384 -0.003741786 0.004645022 -0.005268941 0.001297512 0.005040537 0.003790999 0.002432278 -0.005879836 0.000753986 0.003346211 0.001776849 -0.005124185 -0.003075785 -0.003879393 -0.007230255 -0.001500705 0.002851873 0.000446261 -0.004965618 -0.007066441 0.001904719 0.054872356 0.013248492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -781.667958342548 -781.668066652984 -0.000108310437 -781.668207751994 -0.000141099009 -781.668206852407 0.000000899587 -781.668208133963 -0.000001281556 -781.668208133237 0.000000000726 -781.668208152498 -0.000000019261 -781.668208153480 -0.000000000982 -781.668208153573 -0.000000000093 -781.668208153593 -0.000000000020 -781.668208153594 -0.000000000001 -781.668208154 11 7.780468305443e+02 -3.852183916580e+03 1.279901505649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13230 0.85937 0.94794 0.88217 0.98356 1.22303 1.24164 0.16349 0.39815 0.42866 1.13241 0.85926 0.95636 0.88617 0.96534 1.20858 1.24115 0.14533 0.40736 0.43501 1.13252 0.85921 0.97282 0.86233 1.32178 1.02980 1.02802 0.44603 0.27562 0.32779 1.13253 0.85918 0.97526 0.85513 1.29582 1.03804 1.04840 0.43573 0.28373 0.34390 1.15916 0.83110 0.82645 0.74050 0.96909 1.04668 1.09926 0.12927 0.27569 0.37319 1.17438 0.81411 0.76472 0.31324 0.81002 0.90244 0.86056 -0.10598 -0.07646 0.05618 1.17445 0.81405 0.77283 0.31920 0.72413 0.92049 0.88751 -0.06554 0.01107 0.10595 1.17435 0.81409 0.75217 0.55132 0.93414 0.87024 0.81996 0.06065 0.14942 0.19166 1.17434 0.81408 0.74523 0.56895 0.91605 0.87541 0.83569 0.11996 0.17161 0.21462 1.17436 0.81405 0.75028 0.57493 0.92067 0.87880 0.82513 0.06049 0.18956 0.21305 1.17434 0.81410 0.75120 0.53735 0.93264 0.87298 0.82517 0.02762 0.15754 0.20011 1.17458 0.81419 0.79437 0.24218 0.88519 0.81125 0.77214 0.08505 0.08153 0.11958 1.17446 0.81420 0.75192 0.60679 0.71408 0.91388 0.94272 0.02719 0.12934 0.16200 1.17421 0.81436 0.72632 0.68335 0.88539 0.91180 0.92566 0.15141 0.18695 0.20974 1.17451 0.81428 0.80741 0.14039 0.81392 0.82732 0.81031 0.06619 0.12481 0.13954 1.17419 0.81432 0.72651 0.71803 0.88349 0.92185 0.93199 0.16938 0.21193 0.22896 0.50419 0.18097 0.51491 0.26454 0.51057 0.22653 0.50577 0.19183 0.49720 0.20007 0.51305 0.25462 0.51312 0.25477 0.50819 0.25658 0.50818 0.25664 0.50680 0.28063 0.50343 0.23719 0.50343 0.23718 0.51123 0.27631 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O 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 -0.260296 -0.236962 -0.255908 -0.267728 -0.450386 0.486798 0.335871 -0.318001 -0.435940 -0.401308 -0.293062 0.219949 -0.236586 -0.669203 0.281328 -0.780643 0.314841 0.220551 0.262902 0.302408 0.302735 0.232330 0.232107 0.235227 0.235179 0.212574 0.259380 0.259388 0.212455 0.00000 1.72258873e-01 -1.13033582e+00 -8.29717341e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4378 -2.8730 -2.1089 3.5908 -63.8672 -95.6806 -95.4421 14.1399 9.5444 -0.3809 21.1294 -10.6840 -10.4455 14.1399 9.5444 -0.3809 77.4706 -9.7364 25.0338 -3.7508 -71.7896 -47.0866 0.9928 -4.1429 5.0493 -5.6116 -6577.7495 -436.1013 -298.8290 258.3123 241.3153 41.1549 -108.0445 107.9336 -117.1917 -1502.1020 -1428.4427 -115.7332 -109.6981 71.2935 29.3730 0 -781.6682082 3.304E-9 2.984E-5 15.7092109,-7.9432596,-7.7659513,10.5126806,7.0960386,-0.2831893 C01 [X(C11H13N1O4)] 0.1722589 -1.1303358 -0.8297173 @ 0.000074537 0.000031738 0.000028726 0.000030486 0.000014463 0.000066085 0.000004087 -0.000073167 -0.000030848 0.000023255 0.000024790 0.000021607 0.000021028 -0.000023504 -0.000004699 -0.000000842 0.000024685 0.000016030 -0.000101716 -0.000026377 -0.000016750 -0.000038165 -0.000033300 -0.000011992 0.000009447 -0.000012255 -0.000004338 0.000054289 0.000011745 0.000008369 0.000021712 0.000003421 -0.000004330 -0.000007528 0.000140406 0.000030710 0.000005704 0.000015419 -0.000032840 -0.000002873 0.000000637 0.000003732 -0.000060529 -0.000052664 -0.000073957 -0.000027471 -0.000018277 0.000004390 0.000009889 0.000005117 0.000003521 0.000000212 0.000004711 -0.000002697 -0.000006238 0.000000728 -0.000002246 -0.000018391 -0.000000292 -0.000009807 -0.000010284 -0.000006450 0.000003902 0.000002884 -0.000004807 0.000014237 -0.000003648 -0.000015600 -0.000000201 0.000000640 0.000001899 0.000000176 0.000001598 0.000000183 0.000002746 0.000000304 -0.000003465 -0.000001094 0.000003161 0.000001623 -0.000005707 -0.000001560 -0.000008335 -0.000001432 0.000016012 -0.000003073 -0.000001295 210.1219999999999 AuxInfo=1/0/N:14,16,13,8,9,10,11,12,6,7,15,5,3,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:29OOO1O1NC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s5;s1;s6;s6;s7s8;s7s9;s3s5;s2;s13;s1s2s4;s12;s8;s9;s10;s11;s5;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000028423 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:14,16,13,8,9,10,11,12,6,7,15,5,3,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:29OOO1O1NC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s5;s1;s6;s6;s7s8;s7s9;s3s5;s2;s13;s1s2s4;s12;s8;s9;s10;s11;s5;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1657.inp" -scrdir="/scratch/" chk=000028423-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 000028423 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 16 16 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 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 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 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| 0.000126 0.000044 0.022447 0.006959 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.605082e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1012.5673583272 186 436 186 59 59 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:14,16,13,8,9,10,11,12,6,7,15,5,3,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:29OOO1O1NC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s5;s1;s6;s6;s7s8;s7s9;s3s5;s2;s13;s1s2s4;s12;s8;s9;s10;s11;s5;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.208371 0.000000 6.597235 8.798918 0.000000 2.373387 2.344573 8.157218 0.000000 5.671515 7.824254 2.348964 6.635823 0.000000 4.246412 6.405462 2.989497 5.330401 1.425243 0.000000 1.432428 3.590525 5.329183 2.958778 4.244582 2.820861 0.000000 3.690355 5.895210 2.908329 5.357599 2.503788 1.422080 2.445999 0.000000 3.780825 5.742993 4.387002 4.262006 2.432747 1.419275 2.422585 2.451961 0.000000 2.372392 4.548432 4.265156 4.338830 3.770230 2.442566 1.410559 1.406897 2.807371 0.000000 2.533899 4.360904 5.398915 2.893665 3.742211 2.468320 1.413107 2.852517 1.409307 2.457765 0.000000 6.645497 8.845328 1.266511 7.873675 1.397225 2.543640 5.264772 3.076354 3.774843 4.478675 5.000064 0.000000 3.600973 1.498981 10.184843 2.765130 9.038755 7.644097 4.886683 7.276944 6.808043 5.972164 5.398742 10.142649 0.000000 4.612859 2.419180 11.169324 4.251911 10.242501 8.824489 6.009206 8.278667 8.121178 6.904596 6.721486 11.257889 1.523597 0.000000 1.387377 1.379267 7.811041 1.251414 6.615137 5.218636 2.484827 4.914089 4.428804 3.687788 3.027516 7.722192 2.425468 3.693972 0.000000 8.064465 10.245135 2.444064 9.093968 2.462582 3.848022 6.654740 4.581112 4.858275 5.972889 6.200797 1.527748 11.490328 12.663934 9.065033 0.000000 4.552992 6.720572 2.192046 6.389322 2.748764 2.176992 3.440326 1.090816 3.438809 2.180630 3.943290 2.785863 8.152553 9.050365 5.851630 4.302697 0.000000 4.683861 6.481997 4.898840 4.705236 2.644446 2.184516 3.414125 3.448448 1.097716 3.905073 2.161284 4.039099 7.398270 8.792032 5.118993 4.820007 4.348021 0.000000 2.526251 4.461738 4.720512 4.807688 4.674655 3.441306 2.162036 2.178458 3.900881 1.093785 3.437204 5.177273 5.952144 6.665976 3.912916 6.702301 2.528475 4.998520 0.000000 2.821700 4.158271 6.431223 2.212763 4.611529 3.456964 2.183871 3.942862 2.179308 3.448046 1.090346 5.936788 4.932916 6.366603 2.780482 7.030993 5.033634 2.493115 4.337043 0.000000 6.166144 8.234470 3.223217 6.786820 1.022207 2.077774 4.739050 3.381470 2.539479 4.520319 3.947015 2.063145 9.343639 10.633140 6.949977 2.528534 3.751776 2.301731 5.502588 4.633632 0.000000 3.927744 2.122811 10.369530 2.700020 9.095633 7.735884 5.083401 7.488830 6.807498 6.249368 5.421369 10.249200 1.104905 2.200253 2.675390 11.547187 8.407466 7.307206 6.334427 4.845249 9.330266 0.000000 3.931682 2.122479 10.378022 2.712953 9.103256 7.743190 5.089402 7.495172 6.815191 6.254889 5.428630 10.257476 1.104945 2.199930 2.682294 11.555593 8.413599 7.315472 6.338725 4.852883 9.337500 1.792894 0.000000 4.709717 2.670861 11.126534 4.676085 10.333663 8.915241 6.115447 8.275153 8.309605 6.889832 6.938016 11.286813 2.177014 1.103025 3.976630 12.719097 8.983708 9.038288 6.554530 6.681610 10.779433 3.113679 2.546455 0.000000 4.706355 2.670961 11.118578 4.668783 10.327022 8.908949 6.110453 8.269366 8.303422 6.884735 6.932454 11.279322 2.176970 1.103016 3.972006 12.711526 8.977875 9.031786 6.550186 6.676256 10.773293 2.547014 3.113431 1.789492 0.000000 5.601033 3.393031 12.189511 4.895355 11.163118 9.756377 6.962100 9.287719 8.964156 7.931707 7.555275 12.226228 2.161875 1.105197 4.554197 13.604039 10.093077 9.558298 7.741838 7.085980 11.496495 2.549247 2.549023 1.791199 1.791254 0.000000 8.640722 10.824756 2.752120 9.743437 3.191524 4.505268 7.254198 5.113670 5.554948 6.501421 6.865988 2.154874 12.092262 13.235229 9.675303 1.103624 4.724679 5.545752 7.161954 7.712130 3.305046 12.229531 12.107315 13.209896 13.321826 14.188955 0.000000 8.640258 10.823558 2.752278 9.738987 3.191350 4.504817 7.253470 5.115000 5.552695 6.502211 6.863916 2.154756 12.089690 13.232308 9.672987 1.103619 4.727632 5.542052 7.163626 7.709148 3.304951 12.095862 12.235333 13.327006 13.199356 14.185308 1.775900 0.000000 8.225300 10.348691 3.368225 8.971646 2.574919 3.990864 6.793530 4.999690 4.716277 6.327129 6.117605 2.221119 11.503040 12.760294 9.095018 1.104040 4.943059 4.430800 7.174946 6.818147 2.186298 11.498225 11.506211 12.870224 12.863200 13.648504 1.794757 1.794853 0.000000 C11H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:14,16,13,8,9,10,11,12,6,7,15,5,3,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:29OOO1O1NC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s5;s1;s6;s6;s7s8;s7s9;s3s5;s2;s13;s1s2s4;s12;s8;s9;s10;s11;s5;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4355619 0.1603589 0.1508866 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6194 LenP2D= 20206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.26D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.277838903653 -781.080280134305 0.197558769348 -781.515016448028 -0.434736313723 -781.559661146980 -0.044644698952 -781.654149852931 -0.094488705952 -781.666578359340 -0.012428506408 -781.667937626833 -0.001359267493 -781.668072224937 -0.000134598103 -781.668097392978 -0.000025168041 -781.668100249186 -0.000002856208 -781.668174923483 -0.000074674297 -781.668174825016 0.000000098467 -781.668175046628 -0.000000221612 -781.668175072010 -0.000000025382 -781.668175086913 -0.000000014902 -781.668175087759 -0.000000000847 -781.668175087786 -0.000000000027 -781.668175087797 -0.000000000011 -781.668175088 18 7.780469625443e+02 -3.852184082167e+03 1.279901586207e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510394. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 4.39D+02 1.66D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 1.28D+02 3.14D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 8.24D-01 1.08D-01. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 3.98D-04 2.39D-03. 65 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 5.88D-08 2.77D-05. 14 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 3.90D-12 1.89D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 7.81D-16 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 429 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.343 -2.523 132.883 0.067 0.006 71.338 372.453 -16.558 300.870 0.198 0.087 107.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1168.100S Wed May 3 23:26:32 2017 -18.82781 -18.81592 -18.77236 -18.74167 -14.05167 -10.07998 -10.01450 -9.97720 -9.96586 -9.96199 -9.92085 -9.91592 -9.91435 -9.91153 -9.90902 -9.90021 -1.05402 -0.97641 -0.95632 -0.94789 -0.87039 -0.78542 -0.72144 -0.70134 -0.69021 -0.66879 -0.61845 -0.58261 -0.56619 -0.54529 -0.52029 -0.49847 -0.48990 -0.45245 -0.44114 -0.43344 -0.41315 -0.41230 -0.41078 -0.40176 -0.39133 -0.38285 -0.37170 -0.36332 -0.35973 -0.35777 -0.34915 -0.34310 -0.33254 -0.32449 -0.31959 -0.30950 -0.30141 -0.26722 -0.25970 -0.24535 -0.23670 -0.20936 -0.19677 -0.06008 -0.04731 -0.03177 0.00043 0.02381 0.03934 0.07470 0.08218 0.09750 0.10097 0.10292 0.11345 0.12528 0.13677 0.14128 0.15095 0.15790 0.15809 0.16136 0.16339 0.17831 0.18311 0.18565 0.19104 0.19341 0.21531 0.22477 0.23331 0.24168 0.24857 0.25853 0.26512 0.26543 0.26695 0.27591 0.28279 0.29459 0.29546 0.30230 0.31900 0.32287 0.32569 0.33303 0.33705 0.34075 0.35013 0.37403 0.38148 0.38907 0.39311 0.39765 0.40637 0.41752 0.43066 0.44001 0.44078 0.46162 0.48179 0.48544 0.50075 0.50996 0.52660 0.56340 0.57828 0.60847 0.60981 0.63876 0.64047 0.65164 0.67068 0.67162 0.71432 0.75806 0.76562 0.78994 0.79549 0.81062 0.82434 0.82663 0.83095 0.84547 0.86827 0.88367 0.90788 0.92930 0.93256 0.95280 0.96090 0.98857 1.00416 1.04228 1.04845 1.05319 1.05948 1.06413 1.07460 1.08217 1.10485 1.15764 1.20586 1.23513 1.26837 1.28105 1.33995 1.36879 1.41004 1.46108 1.64661 1.66227 1.67677 1.76091 22.27410 22.34986 22.40389 22.48482 22.53028 22.56954 22.60177 22.61047 22.61730 22.70318 22.76601 31.48497 41.48060 41.50358 41.53172 41.53906 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O 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 -0.260353 -0.236979 -0.255916 -0.267816 -0.450441 0.486829 0.335956 -0.317967 -0.435956 -0.401318 -0.293127 0.220025 -0.236653 -0.669212 0.281531 -0.780676 0.314801 0.220566 0.262917 0.302375 0.302732 0.232336 0.232108 0.235234 0.235188 0.212582 0.259381 0.259393 0.212461 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N C C C C C C C C C C C -0.260353 -0.236979 -0.255916 -0.267816 -0.147709 0.486829 0.335956 -0.003166 -0.215390 -0.138401 0.009248 0.220025 0.227791 0.013791 0.281531 -0.049441 0.00000 -1.97510856e-01 1.39883190e+00 -5.11972793e-03 2.55343323e+02 -2.52322648e+00 1.32882687e+02 6.68401460e-02 6.01044558e-03 7.13380226e+01 -4.9684 -0.0006 0.0004 0.0006 2.0322 7.8166 24.7451 27.0609 50.9330 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8650 26.8171 50.9098 57.0638 70.0987 71.5328 84.5604 133.0947 143.3369 190.6123 201.1462 249.0648 260.8560 314.6504 347.6248 377.2339 380.3721 406.6465 416.3872 521.0534 521.5871 595.3611 619.6753 634.8482 642.6909 681.6616 687.1294 719.9137 762.6033 800.7872 826.4039 830.2596 837.6384 860.2827 932.7410 960.9674 967.4057 991.4593 992.0852 1006.1060 1035.5617 1039.9423 1114.0429 1121.4814 1137.5505 1163.3841 1171.4635 1202.0901 1217.2707 1251.9241 1268.3051 1304.3259 1359.6387 1372.2508 1388.5477 1403.2141 1414.7130 1448.2793 1461.7745 1469.8192 1473.6464 1486.7390 1490.7394 1505.2637 1594.5361 1620.4463 1622.3538 1626.7622 2995.0803 2999.2411 3011.9664 3072.9123 3095.8937 3096.8927 3098.8437 3112.7149 3119.1807 3168.0440 3198.6148 3204.1404 3535.4376 3.0727 5.2830 1.4457 2.3255 4.5591 4.3983 2.9113 3.2021 5.0422 5.9420 5.1211 1.2427 4.5036 8.7252 4.3755 5.4505 4.3448 4.0950 3.1030 2.5790 4.5049 3.2445 7.0550 5.9155 1.1844 11.7824 8.7074 3.6031 6.4617 1.0971 4.3542 1.3614 5.0437 1.4959 6.4382 1.3169 4.7821 1.3137 1.6628 2.5333 2.9675 1.6306 2.2839 1.3010 1.4601 2.5661 3.4644 1.5621 3.4482 1.1311 2.0382 1.4085 1.3692 5.9784 1.2224 1.2675 3.9663 1.0451 1.0395 1.0953 1.0596 1.0817 2.2467 2.4440 6.7949 6.3856 8.5209 5.4222 1.0363 1.0361 1.0580 1.1073 1.0984 1.1006 1.0979 1.1027 1.0908 1.0910 1.0955 1.0943 1.0765 0.0010 0.0022 0.0022 0.0045 0.0132 0.0133 0.0123 0.0334 0.0610 0.1272 0.1221 0.0454 0.1806 0.5090 0.3115 0.4570 0.3704 0.3990 0.3170 0.4125 0.7221 0.6776 1.5962 1.4047 0.2882 3.2257 2.4222 1.1003 2.2141 0.4145 1.7520 0.5529 2.0850 0.6523 3.3002 0.7165 2.6369 0.7608 0.9643 1.5109 1.8749 1.0390 1.6700 0.9641 1.1132 2.0463 2.8011 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