Gaussian 09 GINC-KIMIK2069 CBGUSER 000183348 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.13729999999993 0 1 AuxInfo=1/0/N:16,15,14,13,12,11,8,7,6,10,9,5,4,3,2,1/CRV:2.2,3.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.3/rA:26OOOCCC3C3C3C3C3C3C2C2C2C2CHHHHHHHHHH/rB:;;s1s2;s3s4;s4;s5;s6;s1s8;s2s7;s9;s11;s12;s13;s14;s15;s5;s6;s7;s8;s10;s3;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18912.inp" -scrdir="/scratch/" chk=000183348.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183348 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 13 14 15 16 16 16 4 9 4 10 5 22 5 6 7 17 8 18 10 19 9 20 11 21 12 23 13 14 15 16 24 25 26 1.4651 1.4093 1.4565 1.3995 1.4093 0.9919 1.5716 1.5068 1.512 1.1125 1.3421 1.0767 1.3408 1.0739 1.4788 1.0808 1.3445 1.075 1.4027 1.0982 1.2137 1.3609 1.2118 1.43 1.1054 1.1052 1.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 1 1 1 2 2 5 3 3 3 4 4 7 4 4 8 5 5 10 6 6 9 1 1 8 2 2 7 9 9 12 15 15 15 24 24 25 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 16 16 16 16 16 16 9 10 22 2 5 6 5 6 6 4 7 17 7 17 17 8 18 18 10 19 19 9 20 20 8 11 11 7 21 21 12 23 23 24 25 26 25 26 26 107.7621 107.7326 110.8833 104.4945 107.8498 105.5208 106.2759 110.0406 121.4409 111.5492 114.4022 103.5619 101.6072 112.6364 113.4463 109.1023 121.2422 129.6434 110.0019 120.8101 129.1836 109.2183 129.2699 121.5117 108.3814 118.5094 133.1087 113.6647 111.2262 135.102 122.807 120.6343 116.5587 111.5643 111.623 111.6311 107.2328 107.2392 107.2914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 11 12 13 14 11 12 13 14 12 13 14 15 12 13 14 15 13 14 15 16 13 14 15 16 20 20 20 18 20 20 20 18 -1 -1 -1 -1 -2 -2 -2 -2 180.9104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0736 180.1026 180.0116 180.0214 180.0067 180.0035 180.0408 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 9 9 9 4 4 10 10 10 4 4 22 22 22 1 1 1 2 2 2 6 6 6 1 1 2 2 5 5 3 3 4 4 17 17 4 4 18 18 5 5 19 19 6 6 20 20 1 1 8 8 9 9 9 23 23 23 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 4 4 4 9 9 4 4 4 10 10 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 16 16 16 16 16 16 2 5 6 8 11 1 5 6 7 21 4 7 17 3 7 17 3 7 17 3 7 17 8 18 8 18 8 18 10 19 10 19 10 19 9 20 9 20 2 21 2 21 1 11 1 11 12 23 12 23 24 25 26 24 25 26 114.8702 -132.3392 -1.1789 1.2334 -179.0037 105.5592 -8.3504 -141.5797 5.6257 -175.192 -51.4769 63.1493 -172.8718 18.6035 -103.7116 134.5695 130.1922 7.8772 -113.8417 -103.1575 134.5274 12.8085 0.6938 179.5405 -111.504 67.3427 123.5587 -57.5946 -125.1798 54.1272 -4.8528 174.4543 116.3025 -64.3904 0.0473 179.9457 -178.6721 1.2263 -0.1472 -179.0674 -179.3794 1.7004 -0.8122 179.4731 179.2801 -0.4346 -178.9143 1.0428 0.7775 -179.2654 -178.4954 61.6418 -58.6366 1.5236 -118.3391 121.3825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35346 LenC2= 5679 LenP2D= 19043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.29D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00363 0.00797 0.00893 0.00993 0.01410 0.01446 0.01578 0.01613 0.01855 0.01887 0.02208 0.02587 0.02656 0.02814 0.03541 0.03844 0.04193 0.04388 0.04474 0.04894 0.05599 0.05947 0.06731 0.07030 0.07789 0.09675 0.10353 0.12114 0.13810 0.13968 0.15659 0.15971 0.15997 0.16000 0.16032 0.16085 0.16152 0.16327 0.16756 0.21138 0.22030 0.22187 0.24308 0.25543 0.26633 0.29294 0.30780 0.31292 0.32615 0.33026 0.33107 0.33111 0.33351 0.33882 0.35920 0.36002 0.36495 0.36645 0.36842 0.40652 0.42391 0.42795 0.43364 0.45690 0.49119 0.53207 0.54626 0.55664 0.56674 0.97770 0.98891 RFO step: Lambda=-1.04612958D-06. 1 2 3 0.00257317 0.00000429 0.00000000 0.00000156 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.81600 2.68435 2.81518 2.68841 2.74702 1.87783 3.00106 2.84053 2.87834 2.08717 2.58205 2.05862 2.55806 2.05716 2.76021 2.05863 2.60211 2.05913 2.66865 2.07486 2.35984 2.58371 2.34980 2.76865 2.09019 2.09058 2.09055 1.88563 1.85882 1.87998 1.87959 1.88762 1.82041 1.84072 1.93603 2.09089 1.96706 2.02958 1.81496 1.78506 1.91871 1.95117 1.91716 2.13012 2.23569 1.90618 2.15726 2.21903 1.90477 2.22811 2.15029 1.89638 2.09496 2.29184 1.99895 1.98419 2.29997 2.16050 2.05450 2.06819 1.93838 1.94135 1.94147 1.87989 1.88007 1.87988 3.18710 3.13493 3.14389 3.14228 3.14048 3.13923 3.14039 3.14187 2.03119 -2.27062 -0.02686 0.02543 -3.11748 1.78051 -0.23207 -2.52082 0.13950 -3.01348 -0.78714 1.26585 -2.86442 0.42321 -1.76919 2.43903 2.43026 0.23786 -1.83710 -1.65664 2.43416 0.35919 0.01909 3.14049 -1.99980 1.12159 2.13265 -1.02915 -2.31475 0.86491 -0.16393 3.01573 1.88799 -1.21553 -0.00420 3.13365 -3.12404 0.01381 0.02414 -3.10348 3.12595 -0.00166 -0.01346 3.12965 3.13168 -0.00840 -3.11628 0.02451 0.02365 -3.11874 -3.12089 1.07260 -1.02901 0.02485 -2.06485 2.11673 0.00019 0.00000 -0.00018 0.00025 -0.00001 -0.00005 0.00003 0.00002 0.00014 -0.00005 0.00009 0.00006 -0.00008 0.00005 -0.00013 0.00001 0.00013 0.00006 -0.00002 0.00000 0.00036 -0.00015 0.00031 0.00006 0.00002 0.00002 0.00002 -0.00006 0.00003 0.00008 0.00005 0.00000 -0.00002 0.00004 -0.00003 -0.00003 0.00004 -0.00002 0.00002 -0.00003 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00012 0.00010 0.00001 0.00004 -0.00005 0.00008 0.00009 -0.00017 -0.00006 0.00003 0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00003 -0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00006 0.00012 0.00004 0.00005 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00008 -0.00006 -0.00005 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00006 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00006 -0.00002 0.00007 0.00000 0.00005 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00003 0.00000 -0.00004 0.00000 0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00000 0.00006 0.00002 -0.00001 0.00003 -0.00009 -0.00001 0.00005 -0.00002 0.00001 -0.00005 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00005 -0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00004 0.00003 0.00005 -0.00008 -0.00002 -0.00003 0.00005 -0.00001 -0.00004 -0.00004 0.00004 0.00004 0.00003 -0.00005 -0.00006 0.00016 0.00080 0.00000 -0.00001 0.00000 0.00001 0.00016 0.00017 0.00011 -0.00010 -0.00010 -0.00004 -0.00011 0.00000 0.00007 0.00003 -0.00012 -0.00009 -0.00005 0.00014 0.00009 0.00009 0.00017 0.00011 0.00011 0.00013 0.00007 0.00007 -0.00009 -0.00006 -0.00012 -0.00009 -0.00005 -0.00002 -0.00009 0.00001 -0.00007 0.00003 -0.00012 -0.00002 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00005 -0.00010 -0.00005 0.00004 0.00004 0.00006 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00026 -0.00020 0.00001 0.00025 -0.00020 0.00094 0.00008 -0.00079 0.00057 -0.00020 -0.00008 0.00003 0.00013 0.00057 -0.00010 0.00005 0.00014 -0.00015 0.00011 -0.00024 0.00005 0.00009 0.00011 0.00009 -0.00001 0.00029 -0.00016 0.00025 0.00000 0.00007 0.00007 0.00007 -0.00007 0.00027 0.00050 0.00079 -0.00034 -0.00033 0.00039 -0.00051 0.00009 0.00039 -0.00040 0.00048 -0.00026 -0.00029 0.00005 0.00019 -0.00029 0.00008 0.00021 -0.00090 0.00068 0.00007 0.00029 -0.00035 0.00012 0.00024 -0.00036 -0.00030 -0.00014 0.00045 0.00013 0.00014 -0.00027 0.00004 0.00005 0.00004 -0.00006 -0.00004 -0.00004 0.00020 -0.00029 0.00015 0.00059 0.00125 0.00207 -0.00006 -0.00029 -0.00105 -0.00037 -0.00066 0.00010 0.00029 0.00137 0.00120 0.00115 -0.00117 -0.00094 0.00185 0.00151 0.00170 -0.00233 -0.00188 -0.00168 -0.00138 -0.00094 -0.00073 -0.00166 -0.00122 -0.00101 0.00104 0.00041 0.00054 -0.00010 0.00038 -0.00025 0.00025 0.00055 0.00032 0.00062 -0.00014 0.00016 -0.00102 -0.00104 -0.00033 -0.00035 0.00056 0.00028 0.00020 -0.00008 0.00057 0.00035 0.00059 0.00037 0.00046 0.00009 0.00070 0.00033 0.00088 0.00064 0.00027 -0.00105 -0.00129 -0.00166 0.00089 0.00007 -0.00073 0.00057 -0.00015 -0.00008 0.00004 0.00010 0.00054 -0.00011 0.00008 0.00014 -0.00014 0.00011 -0.00029 0.00005 0.00012 0.00012 0.00005 -0.00001 0.00030 -0.00018 0.00026 0.00003 0.00007 0.00006 0.00007 -0.00008 0.00023 0.00046 0.00079 -0.00028 -0.00031 0.00038 -0.00048 0.00000 0.00038 -0.00036 0.00047 -0.00025 -0.00034 0.00007 0.00017 -0.00026 0.00008 0.00020 -0.00085 0.00064 0.00006 0.00026 -0.00032 0.00014 0.00026 -0.00040 -0.00028 -0.00009 0.00037 0.00011 0.00011 -0.00023 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00015 -0.00035 0.00031 0.00139 0.00125 0.00207 -0.00006 -0.00028 -0.00089 -0.00020 -0.00055 0.00001 0.00020 0.00132 0.00110 0.00115 -0.00110 -0.00091 0.00172 0.00143 0.00165 -0.00218 -0.00180 -0.00159 -0.00122 -0.00083 -0.00062 -0.00153 -0.00115 -0.00094 0.00096 0.00035 0.00042 -0.00018 0.00033 -0.00027 0.00016 0.00056 0.00025 0.00065 -0.00026 0.00015 -0.00099 -0.00103 -0.00033 -0.00037 0.00056 0.00033 0.00009 -0.00014 0.00061 0.00040 0.00065 0.00043 0.00045 0.00009 0.00069 0.00033 0.00089 0.00089 0.00008 -0.00104 -0.00104 -0.00186 2.81688 2.68442 2.81445 2.68898 2.74687 1.87775 3.00109 2.84063 2.87888 2.08706 2.58213 2.05876 2.55791 2.05727 2.75992 2.05868 2.60223 2.05925 2.66870 2.07486 2.36014 2.58352 2.35007 2.76868 2.09025 2.09064 2.09061 1.88555 1.85905 1.88044 1.88038 1.88734 1.82010 1.84109 1.93555 2.09089 1.96744 2.02923 1.81542 1.78481 1.91837 1.95123 1.91734 2.12986 2.23577 1.90638 2.15641 2.21966 1.90483 2.22838 2.14997 1.89652 2.09522 2.29144 1.99867 1.98410 2.30034 2.16061 2.05462 2.06796 1.93841 1.94136 1.94147 1.87987 1.88007 1.87987 3.18726 3.13458 3.14420 3.14367 3.14173 3.14129 3.14033 3.14159 2.03030 -2.27082 -0.02742 0.02544 -3.11728 1.78184 -0.23097 -2.51966 0.13839 -3.01439 -0.78542 1.26728 -2.86278 0.42103 -1.77098 2.43744 2.42904 0.23704 -1.83773 -1.65817 2.43301 0.35825 0.02005 3.14084 -1.99938 1.12141 2.13298 -1.02942 -2.31459 0.86547 -0.16368 3.01638 1.88773 -1.21539 -0.00519 3.13262 -3.12437 0.01344 0.02469 -3.10316 3.12605 -0.00180 -0.01284 3.13005 3.13233 -0.00797 -3.11583 0.02461 0.02434 -3.11841 -3.12000 1.07349 -1.02893 0.02380 -2.06589 2.11487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000365 0.000070 0.008319 0.002572 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.210011e-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 R27 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 13 14 15 16 16 16 4 9 4 10 5 22 5 6 7 17 8 18 10 19 9 20 11 21 12 23 13 14 15 16 24 25 26 1.4902 1.4205 1.4897 1.4226 1.4537 0.9937 1.5881 1.5031 1.5232 1.1045 1.3664 1.0894 1.3537 1.0886 1.4606 1.0894 1.377 1.0896 1.4122 1.098 1.2488 1.3672 1.2435 1.4651 1.1061 1.1063 1.1063 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 4 4 5 1 1 1 2 2 5 3 3 3 4 4 7 4 4 8 5 5 10 6 6 9 1 1 8 2 2 7 9 9 12 15 15 15 24 24 25 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 16 16 16 16 16 16 9 10 22 2 5 6 5 6 6 4 7 17 7 17 17 8 18 18 10 19 19 9 20 20 8 11 11 7 21 21 12 23 23 24 25 26 25 26 26 108.0388 106.5027 107.7151 107.6923 108.1525 104.3017 105.4653 110.9261 119.7994 112.7042 116.2864 103.9893 102.2761 109.9339 111.7935 109.8454 122.047 128.0958 109.2161 123.6021 127.1408 109.1355 127.6614 123.2027 108.6548 120.0322 131.313 114.5312 113.6859 131.7787 123.7875 117.7142 118.4983 111.0609 111.2314 111.2383 107.71 107.7201 107.7089 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 A40 A41 A42 A43 A44 A45 A46 11 12 13 14 11 12 13 12 13 14 15 12 13 14 13 14 15 16 13 14 15 20 20 20 18 20 20 20 -1 -1 -1 -1 -2 -2 -2 182.6076 -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 = 0.0 179.618 180.1315 180.0393 179.9361 179.8645 179.9308 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 9 9 9 4 4 10 10 10 4 4 22 22 22 1 1 1 2 2 2 6 6 6 1 1 2 2 5 5 3 3 4 4 17 17 4 4 18 18 5 5 19 19 6 6 20 20 1 1 8 8 9 9 9 23 23 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 4 4 4 9 9 4 4 4 10 10 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 16 16 16 16 16 2 5 6 8 11 1 5 6 7 21 4 7 17 3 7 17 3 7 17 3 7 17 8 18 8 18 8 18 10 19 10 19 10 19 9 20 9 20 2 21 2 21 1 11 1 11 12 23 12 23 24 25 26 24 25 116.3788 -130.0969 -1.5391 1.4572 -178.6182 102.0159 -13.2967 -144.4322 7.9926 -172.6595 -45.1 72.5279 -164.1193 24.248 -101.367 139.7462 139.2436 13.6286 -105.2582 -94.9182 139.4668 20.58 1.0939 179.9366 -114.5802 64.2624 122.1916 -58.9658 -132.6254 49.5557 -9.3925 172.7886 108.1739 -69.645 -0.2409 179.5449 -178.9943 0.7915 1.3829 -177.8164 179.1039 -0.0954 -0.7709 179.316 179.4318 -0.4813 -178.5499 1.4046 1.355 -178.6905 -178.8139 61.4552 -58.9578 1.4237 -118.3072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 0 204.13729999999993 AuxInfo=1/0/N:16,15,14,13,12,11,8,7,6,10,9,5,4,3,2,1/CRV:2.2,3.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.3/rA:26OOOCCC3C3C3C3C3C3C2C2C2C2CHHHHHHHHHH/rB:;;s1s2;s3s4;s4;s5;s6;s1s8;s2s7;s9;s11;s12;s13;s14;s15;s5;s6;s7;s8;s10;s3;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309982 0.000000 2.577044 3.503657 0.000000 1.465073 1.456506 2.466396 0.000000 2.455195 2.423732 1.409286 1.571619 0.000000 2.366114 2.428209 3.522096 1.506845 2.685357 0.000000 3.243887 2.294080 2.456209 2.390063 1.512014 3.688130 0.000000 2.342539 3.275920 4.036600 2.322802 3.596678 1.342088 4.699052 0.000000 1.409321 3.238420 3.588188 2.322153 3.520334 2.301020 4.520953 1.478814 0.000000 3.140592 1.399515 3.408070 2.306890 2.338989 3.534632 1.340813 4.507063 4.346992 0.000000 2.366958 4.379645 4.433764 3.588668 4.658552 3.622029 5.606956 2.590722 1.344452 5.426703 0.000000 3.681773 5.536912 5.643210 4.730355 5.855032 4.389487 6.898209 3.116651 2.412164 6.691362 1.402667 0.000000 4.863254 6.622392 6.754485 5.819013 6.959645 5.281096 8.051357 3.947765 3.536638 7.829495 2.616318 1.213733 0.000000 6.203126 7.884635 8.036195 7.088755 8.235366 6.408852 9.363023 5.067649 4.849343 9.129280 3.977208 2.574666 1.360933 0.000000 7.402945 9.033299 9.196982 8.244513 9.392023 7.479583 10.541967 6.148152 6.036618 10.300436 5.188999 3.786486 2.572755 1.211823 0.000000 8.823013 10.407192 10.581608 9.626156 10.772637 8.790428 11.941686 7.475248 7.447850 11.693101 6.618953 5.216462 4.002732 2.641801 1.429978 0.000000 3.317517 3.157246 1.989743 2.248010 1.112510 2.809512 2.205102 3.845742 4.118186 3.097229 5.314606 6.370357 7.386665 8.588120 9.694232 11.028257 0.000000 3.387834 2.885376 4.138554 2.261142 3.105790 1.076684 3.980096 2.191871 3.358778 3.839814 4.657989 5.308445 6.093635 7.119692 8.117798 9.360843 2.897229 0.000000 4.172920 3.336393 2.846526 3.421000 2.258915 4.688550 1.073871 5.704310 5.482454 2.184127 6.507431 7.822051 8.986088 10.305334 11.488647 12.891881 2.711484 4.911416 0.000000 3.360495 4.263576 4.996462 3.384863 4.606034 2.192170 5.746192 1.080797 2.241826 5.534768 2.963113 2.981437 3.502855 4.424373 5.404623 6.660234 4.721974 2.713206 6.744786 0.000000 3.978631 2.050250 4.426015 3.268391 3.407608 4.387977 2.235009 5.322196 5.141806 1.074956 6.144942 7.395590 8.521270 9.808860 10.970727 12.354078 4.121331 4.623632 2.781829 6.311483 0.000000 2.214041 3.474460 0.991891 2.604667 1.991611 3.820787 2.702299 4.130947 3.339567 3.418239 3.981691 5.281292 6.442483 7.763774 8.950422 10.358291 2.848332 4.604915 3.132800 5.117938 4.343593 0.000000 2.593472 4.679413 4.487520 4.015987 4.905621 4.398558 5.693066 3.548811 2.125660 5.540314 1.098239 2.133337 3.253107 4.565763 5.753125 7.164740 5.702617 5.468976 6.502637 4.038677 6.195690 3.826727 0.000000 9.388726 11.067460 11.155120 10.305342 11.432435 9.580644 12.571567 8.246450 8.056306 12.322920 7.095156 5.714711 4.526617 3.216714 2.104471 1.105429 11.754366 10.219976 13.502238 7.507071 12.964669 10.856293 7.497315 0.000000 9.232939 10.850079 10.794782 9.963385 11.020689 9.056432 12.272388 7.771291 7.851125 12.118688 7.103618 5.717675 4.528639 3.217703 2.105037 1.105237 11.178945 9.565247 13.197950 6.907445 12.841536 10.651648 7.703218 1.779727 0.000000 9.232020 10.627400 11.124122 9.950939 11.188527 9.035508 12.306354 7.752324 7.844147 11.959999 7.103310 5.717357 4.528393 3.217561 2.105119 1.105215 11.435037 9.534795 13.294204 6.882111 12.563932 10.917386 7.708988 1.779783 1.780225 0.000000 1.9756377 0.1723609 0.1691359 -9.97387 -9.96541 -9.93404 -9.93067 -9.92487 -9.92084 -9.91805 -9.91700 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178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80866 -18.80097 -18.76437 -10.02615 -9.98092 -9.97387 -9.96541 -9.93404 -9.93067 -9.92487 -9.92084 -9.91805 -9.91700 -9.91508 -9.91383 -9.90349 -1.03102 -0.97687 -0.95094 -0.75964 -0.75109 -0.73075 -0.72345 -0.70224 -0.67286 -0.64171 -0.59092 -0.56436 -0.55971 -0.53546 -0.51891 -0.50686 -0.47166 -0.44561 -0.43740 -0.43117 -0.42344 -0.40322 -0.39504 -0.39255 -0.39249 -0.38196 -0.36472 -0.35299 -0.34051 -0.32909 -0.32281 -0.30901 -0.29972 -0.28114 -0.26939 -0.25134 -0.23366 -0.21322 -0.20469 -0.18507 -0.09188 -0.03698 -0.03529 -0.02126 0.04085 0.04685 0.07310 0.07615 0.08959 0.09356 0.10704 0.11448 0.11734 0.12214 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13236 0.85928 0.94709 0.91212 0.98512 1.20896 1.23561 0.18699 0.39508 0.42523 1.13240 0.85925 0.95405 0.89996 1.03207 1.22313 1.17041 0.19394 0.39746 0.35136 1.13228 0.85952 0.94501 0.88729 1.30517 1.02396 1.13742 0.50210 0.27619 0.33797 1.17458 0.81371 0.76796 0.50001 0.85771 0.81159 0.79007 -0.03950 0.09704 0.08708 1.17438 0.81410 0.74838 0.54182 0.86342 0.75171 0.96378 0.02826 0.06765 0.23265 1.17436 0.81406 0.76046 0.46831 0.91626 0.86934 0.83897 0.00165 0.18208 0.20223 1.17430 0.81425 0.74968 0.45908 0.91035 0.87773 0.86136 0.17941 0.20301 0.08064 1.17439 0.81402 0.76157 0.51672 0.96607 0.84308 0.81644 0.11768 0.15169 0.17799 1.17451 0.81383 0.78352 0.31170 0.78906 0.87585 0.85816 -0.11335 0.01307 0.07642 1.17451 0.81406 0.78369 0.41902 0.76313 0.85769 0.92511 0.04630 0.16248 0.16071 1.17418 0.81416 0.73877 0.53975 0.89888 0.90557 0.88619 0.10306 0.19000 0.20234 1.17441 0.81384 0.74892 0.32264 0.96267 0.81463 0.81307 -0.02384 0.17537 0.18243 1.17432 0.81388 0.74679 0.22767 0.95657 0.83831 0.83921 0.04465 0.19052 0.18874 1.17431 0.81387 0.74403 0.22244 0.95493 0.84550 0.84401 0.07669 0.16846 0.17017 1.17447 0.81385 0.75251 0.29892 0.95698 0.80079 0.80033 -0.02334 0.19011 0.19239 1.17413 0.81439 0.72550 0.70525 0.87919 0.94397 0.94454 0.15225 0.21646 0.21698 0.51215 0.23867 0.51537 0.21039 0.51379 0.21390 0.51235 0.20979 0.51782 0.22153 0.47728 0.15857 0.50425 0.23458 0.50312 0.24152 0.50335 0.24228 0.50338 0.24230 0.3942 -1.5853 -0.6037 1.7416 -59.5481 -91.9570 -91.9037 -0.2968 -5.0298 8.1519 21.5882 -10.8208 -10.7674 -0.2968 -5.0298 8.1519 145.3374 0.5171 31.5519 2.8648 -32.7547 6.6145 -8.0979 -10.4293 17.2184 -7.8919 -5308.8921 -462.2374 -358.3316 -87.1230 -267.4363 30.5485 34.7078 -55.0330 12.1151 -1364.9865 -1294.5984 -143.0070 19.9210 -32.7775 51.4592 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 0 204.13729999999993 AuxInfo=1/0/N:16,15,14,13,12,11,8,7,6,10,9,5,4,3,2,1/CRV:2.2,3.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.3/rA:26OOOCCC3C3C3C3C3C3C2C2C2C2CHHHHHHHHHH/rB:;;s1s2;s3s4;s4;s5;s6;s1s8;s2s7;s9;s11;s12;s13;s14;s15;s5;s6;s7;s8;s10;s3;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.406069 0.000000 2.677807 3.641563 0.000000 1.490161 1.489729 2.533227 0.000000 2.493427 2.450110 1.453660 1.588091 0.000000 2.363612 2.465422 3.491059 1.503143 2.674716 0.000000 3.270663 2.335694 2.528681 2.422944 1.523152 3.733302 0.000000 2.340644 3.364687 4.012686 2.349651 3.610384 1.366360 4.753664 0.000000 1.420497 3.349576 3.625503 2.355705 3.550605 2.304092 4.562065 1.460639 0.000000 3.192094 1.422647 3.523340 2.333938 2.347261 3.585500 1.353665 4.585679 4.421909 0.000000 2.423175 4.538072 4.523821 3.662866 4.735962 3.653053 5.686092 2.585556 1.376978 5.546712 0.000000 3.745840 5.702336 5.704196 4.810500 5.929387 4.431719 6.985145 3.127641 2.460311 6.823838 1.412189 0.000000 4.967857 6.831353 6.833751 5.943795 7.071784 5.375832 8.181000 4.016150 3.629936 8.007809 2.660277 1.248775 0.000000 6.316487 8.105563 8.108348 7.225510 8.354600 6.523472 9.503725 5.158518 4.953064 9.321593 4.027374 2.615998 1.367238 0.000000 7.549178 9.288282 9.290659 8.415367 9.542248 7.631519 10.716947 6.277165 6.173612 10.528945 5.270743 3.859459 2.610699 1.243463 0.000000 9.005497 10.699707 10.701694 9.834581 10.957732 8.983036 12.154455 7.645185 7.621371 11.961174 6.735776 5.324565 4.075804 2.708569 1.465107 0.000000 3.350651 3.082656 2.027130 2.222145 1.104483 2.756219 2.188383 3.843373 4.145929 3.026845 5.397403 6.448853 7.503994 8.714123 9.851263 11.220412 0.000000 3.406372 2.915825 4.105492 2.276824 3.111099 1.089377 4.064520 2.211425 3.367736 3.916599 4.688532 5.338222 6.170330 7.215014 8.248923 9.532043 2.830930 0.000000 4.213909 3.382660 2.942284 3.477006 2.310913 4.758357 1.088603 5.777821 5.536688 2.190187 6.595331 7.917615 9.122855 10.452139 11.669126 13.109588 2.767047 5.025399 0.000000 3.376926 4.349347 4.956464 3.412388 4.615285 2.207399 5.802475 1.089383 2.250090 5.617270 2.968779 2.998312 3.577145 4.526319 5.544865 6.841495 4.709168 2.704119 6.820348 0.000000 4.064470 2.111099 4.552249 3.328331 3.424334 4.490376 2.232758 5.458951 5.267329 1.089645 6.315899 7.588751 8.765074 10.071512 11.272900 12.698972 4.050956 4.751884 2.737477 6.458814 0.000000 2.195475 3.613054 0.993704 2.587794 1.994908 3.685541 2.809347 3.965310 3.227009 3.576760 3.926419 5.193383 6.369950 7.683060 8.891447 10.326008 2.844076 4.492899 3.284609 4.940017 4.536973 0.000000 2.611434 4.804391 4.592542 4.056156 4.962275 4.400307 5.732993 3.523334 2.123169 5.620797 1.097971 2.163202 3.310544 4.629413 5.847702 7.293916 5.774070 5.478610 6.548982 4.035606 6.319225 3.810403 0.000000 9.555411 11.347310 11.271416 10.498262 11.604784 9.756294 12.764522 8.398526 8.214717 12.573551 7.199081 5.814366 4.589726 3.272796 2.129472 1.106079 11.938444 10.376866 13.697724 7.673063 13.290506 10.822791 7.616209 0.000000 9.408615 11.132590 10.887030 10.166687 11.195637 9.247309 12.473534 7.940118 8.018362 12.374509 7.213340 5.816748 4.594054 3.275915 2.131744 1.106289 11.369944 9.734703 13.404864 7.088363 13.171074 10.585534 7.824244 1.786546 0.000000 9.414242 10.921446 11.248236 10.159373 11.374699 9.230510 12.530360 7.923944 8.015897 12.238504 7.216202 5.818023 4.594483 3.275924 2.131815 1.106270 11.616352 9.708280 13.524358 7.062516 12.926222 10.894074 7.832809 1.786646 1.786688 0.000000 1.9279405 0.1660087 0.1630990 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= 170 171 172 172 172 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35346 LenC2= 5629 LenP2D= 18851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.39D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 170 170 171 171 171 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -725.676837368160 -725.763873459061 -0.087036090902 -725.855104450382 -0.091230991321 -725.335333792981 0.519770657402 -725.871824169122 -0.536490376142 -725.925577342742 -0.053753173619 -725.927937468415 -0.002360125673 -725.928281724497 -0.000344256082 -725.928282238846 -0.000000514349 -725.928291679500 -0.000009440653 -725.928463960139 -0.000172280640 -725.928463955454 0.000000004685 -725.928464405911 -0.000000450457 -725.928464639309 -0.000000233398 -725.928464753095 -0.000000113786 -725.928464755236 -0.000000002141 -725.928464755504 -0.000000000268 -725.928464755546 -0.000000000042 -725.928464755535 0.000000000011 -725.928464756 19 7.232536414348e+02 -3.587632075009e+03 1.191840377858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55094505e-01 -6.23718667e-01 -2.37507929e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.004079438 0.003599631 -0.001761337 0.000896944 -0.019836327 0.007848667 0.005400865 0.031880240 -0.008215503 0.003878396 -0.004717607 -0.000782562 -0.005330489 -0.014867963 -0.005297071 -0.018814652 0.005531329 0.000214752 -0.006655834 0.005291333 -0.007829945 0.022376693 0.014347774 0.011724025 -0.021808613 -0.013270820 -0.012655007 0.000911206 -0.004823371 0.003235673 0.022497741 0.014500291 0.012329650 -0.048975798 0.008602512 0.007720159 0.052439178 -0.009527484 -0.008341856 -0.047329244 0.009060100 0.007903007 0.033323093 -0.006358518 -0.005552768 0.022362641 -0.004111856 -0.003590865 0.001054779 -0.002470138 0.006354111 -0.002042286 -0.006641023 -0.005673095 -0.010644081 0.003308824 0.000657262 0.004312634 -0.004041125 -0.002762606 -0.009999015 -0.000550033 0.006916100 0.000531488 -0.002888285 -0.000805913 -0.004595729 -0.001417114 -0.001112162 0.000754785 0.000438328 0.000397801 0.000702058 0.000016333 -0.001059323 0.000673805 -0.001055034 0.000138806 0.052439178 0.013873967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -725.941422130095 -725.941586506298 -0.000164376202 -725.941578658981 0.000007847316 -725.941587637218 -0.000008978237 -725.941724703205 -0.000137065987 -725.941723739671 0.000000963534 -725.941725147606 -0.000001407935 -725.941725517641 -0.000000370035 -725.941725655404 -0.000000137763 -725.941725656288 -0.000000000884 -725.941725657393 -0.000000001106 -725.941725657452 -0.000000000059 -725.941725657448 0.000000000005 -725.941725657 13 7.223740154642e+02 -3.558466276127e+03 1.177742387514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814760 -18.806057 -18.767359 -10.033008 -9.986463 -9.977497 -9.967659 -9.936885 -9.934330 -9.933929 -9.929128 -9.928203 -9.927493 -9.926311 -9.924458 -9.909442 -1.017749 -0.969673 -0.938310 -0.757516 -0.746655 -0.727366 -0.722638 -0.699288 -0.671228 -0.638927 -0.591950 -0.560993 -0.552732 -0.534939 -0.518653 -0.500397 -0.468741 -0.440241 -0.437579 -0.428142 -0.421881 -0.400142 -0.393284 -0.393129 -0.392051 -0.380236 -0.366358 -0.353348 -0.339465 -0.329296 -0.321580 -0.308720 -0.299235 -0.286694 -0.267875 -0.252134 -0.233785 -0.213303 -0.207338 -0.186346 -0.101002 -0.047968 -0.040484 -0.029979 0.030442 0.036434 0.063479 0.069644 0.086370 0.089972 0.098740 0.108712 0.110483 0.117962 0.123564 0.125051 0.130841 0.137077 0.142426 0.144509 0.146352 0.159818 0.178116 0.186893 0.189364 0.192897 0.194235 0.198401 0.223641 0.235707 0.236080 0.241605 0.254682 0.258766 0.278201 0.282834 0.286896 0.292867 0.301033 0.308032 0.316003 0.326321 0.332009 0.335957 0.339087 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13239 0.85927 0.94833 0.91943 0.97488 1.20339 1.23415 0.19360 0.40430 0.42866 1.13247 0.85919 0.95784 0.91543 1.01555 1.19277 1.18626 0.20581 0.39259 0.37339 1.13236 0.85945 0.94996 0.90180 1.26828 1.02116 1.14778 0.47881 0.30125 0.36080 1.17466 0.81370 0.76724 0.51518 0.84609 0.80598 0.77755 -0.03336 0.08939 0.09643 1.17444 0.81409 0.74715 0.55794 0.85208 0.74731 0.95424 0.03410 0.08029 0.20659 1.17438 0.81409 0.75948 0.48532 0.90668 0.86145 0.83961 0.00262 0.18245 0.20458 1.17434 0.81427 0.75007 0.47297 0.89852 0.87615 0.85186 0.17902 0.18097 0.09145 1.17440 0.81404 0.76100 0.52581 0.95709 0.84015 0.81913 0.11680 0.15178 0.17308 1.17452 0.81389 0.78207 0.32135 0.78491 0.86954 0.85559 -0.10558 0.03025 0.07200 1.17454 0.81409 0.78148 0.43595 0.76426 0.85130 0.90951 0.04758 0.15275 0.16191 1.17423 0.81420 0.73931 0.54800 0.88662 0.89596 0.88204 0.08998 0.19931 0.20392 1.17444 0.81392 0.75024 0.34218 0.94662 0.80652 0.80632 -0.03557 0.18106 0.18391 1.17435 0.81397 0.74707 0.26566 0.94196 0.82986 0.83037 0.03371 0.19712 0.19496 1.17434 0.81395 0.74415 0.25525 0.94137 0.83749 0.83732 0.05832 0.17953 0.17970 1.17452 0.81393 0.75303 0.34996 0.93826 0.78828 0.78868 -0.03444 0.19735 0.19718 1.17417 0.81440 0.72608 0.71273 0.85933 0.94407 0.94391 0.15255 0.21515 0.21510 0.51469 0.23746 0.51006 0.22159 0.50698 0.22886 0.50830 0.21698 0.51109 0.23416 0.47780 0.15936 0.50435 0.23813 0.50291 0.24127 0.50294 0.24211 0.50298 0.24216 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O C C C C C C C C C C C C C H H H H H H H H H H -0.298397 -0.231286 -0.421667 0.147152 -0.168224 -0.230664 -0.289636 -0.333264 0.401460 -0.093364 -0.433578 0.030368 -0.029038 -0.021440 0.033245 -0.757476 0.247842 0.268350 0.264165 0.274715 0.254747 0.362837 0.257525 0.255816 0.254944 0.254867 0.00000 3.26695738e-01 -6.05540837e-01 -2.51358295e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8304 -1.5391 -0.6389 1.8619 -56.8056 -93.0787 -93.0805 0.0493 -5.5135 8.3985 24.1827 -12.0904 -12.0922 0.0493 -5.5135 8.3985 166.5580 2.6074 31.2161 5.6069 -32.8618 4.3464 -5.2593 -11.0865 15.1194 -8.9654 -5258.4843 -467.0920 -377.2275 -93.9713 -308.1829 20.8150 38.0765 -57.4113 22.7270 -1429.4352 -1353.7832 -147.2600 26.1269 -29.5947 53.6841 0 -725.9417257 7.4E-9 1.461E-4 17.9792251,-8.9889383,-8.9902867,0.0366571,-4.0991759,6.2440919 C01 [X(C13H10O3)] 0.3266957 -0.6055408 -0.2513583 @ 0.000170659 0.000149524 0.000026854 0.000332539 -0.000016465 -0.000191259 -0.000033258 0.000000779 0.000125667 -0.000311681 -0.000246495 0.000241584 0.000101781 0.000116595 -0.000319600 -0.000037697 0.000009005 -0.000020304 -0.000033740 -0.000137099 0.000315920 0.000124698 0.000109877 0.000077467 -0.000233840 -0.000094402 -0.000123433 -0.000246241 0.000113856 -0.000095554 0.000168892 -0.000030300 0.000015939 -0.000376906 0.000087715 0.000041219 0.000512055 -0.000028787 -0.000078665 -0.000452545 0.000049687 0.000095553 0.000226708 -0.000113206 -0.000093901 0.000083936 0.000037230 0.000028998 0.000053659 -0.000036198 0.000056894 -0.000043249 -0.000021218 -0.000043339 -0.000002605 0.000067649 -0.000100930 0.000035560 -0.000003839 0.000043112 -0.000033260 -0.000031212 0.000031844 -0.000001578 0.000017414 -0.000062862 0.000009563 -0.000006767 0.000012000 0.000013751 0.000014558 0.000017443 -0.000012311 0.000012034 -0.000014373 -0.000014890 -0.000019933 0.000013725 204.13729999999993 AuxInfo=1/0/N:16,15,14,13,12,11,8,7,6,10,9,5,4,3,2,1/CRV:2.2,3.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.3/rA:26OOOCCC3C3C3C3C3C3C2C2C2C2CHHHHHHHHHH/rB:;;s1s2;s3s4;s4;s5;s6;s1s8;s2s7;s9;s11;s12;s13;s14;s15;s5;s6;s7;s8;s10;s3;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000183348 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:16,15,14,13,12,11,8,7,6,10,9,5,4,3,2,1/CRV:2.2,3.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.3/rA:26OOOCCC3C3C3C3C3C3C2C2C2C2CHHHHHHHHHH/rB:;;s1s2;s3s4;s4;s5;s6;s1s8;s2s7;s9;s11;s12;s13;s14;s15;s5;s6;s7;s8;s10;s3;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19460.inp" -scrdir="/scratch/" chk=000183348-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 000183348 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000513 0.000156 0.057461 0.019256 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.964262e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 932.4081916147 180 424 180 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:16,15,14,13,12,11,8,7,6,10,9,5,4,3,2,1/CRV:2.2,3.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.3/rA:26OOOCCC3C3C3C3C3C3C2C2C2C2CHHHHHHHHHH/rB:;;s1s2;s3s4;s4;s5;s6;s1s8;s2s7;s9;s11;s12;s13;s14;s15;s5;s6;s7;s8;s10;s3;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.406069 0.000000 2.677807 3.641562 0.000000 1.490161 1.489729 2.533226 0.000000 2.493426 2.450110 1.453660 1.588091 0.000000 2.363611 2.465422 3.491059 1.503142 2.674715 0.000000 3.270663 2.335694 2.528680 2.422945 1.523152 3.733302 0.000000 2.340644 3.364687 4.012686 2.349651 3.610384 1.366360 4.753665 0.000000 1.420497 3.349577 3.625503 2.355705 3.550605 2.304092 4.562065 1.460639 0.000000 3.192093 1.422647 3.523340 2.333938 2.347261 3.585499 1.353665 4.585679 4.421908 0.000000 2.423175 4.538072 4.523822 3.662866 4.735962 3.653053 5.686093 2.585556 1.376979 5.546712 0.000000 3.745840 5.702336 5.704196 4.810500 5.929387 4.431719 6.985145 3.127641 2.460311 6.823838 1.412188 0.000000 4.967857 6.831353 6.833751 5.943795 7.071784 5.375832 8.180999 4.016149 3.629936 8.007808 2.660276 1.248774 0.000000 6.316487 8.105563 8.108349 7.225510 8.354601 6.523473 9.503726 5.158518 4.953064 9.321593 4.027374 2.615998 1.367239 0.000000 7.549178 9.288282 9.290659 8.415367 9.542247 7.631518 10.716947 6.277164 6.173611 10.528945 5.270742 3.859459 2.610700 1.243462 0.000000 9.005496 10.699707 10.701694 9.834580 10.957731 8.983036 12.154455 7.645184 7.621371 11.961173 6.735775 5.324565 4.075804 2.708568 1.465107 0.000000 3.350651 3.082656 2.027130 2.222146 1.104483 2.756219 2.188384 3.843373 4.145929 3.026845 5.397404 6.448853 7.503993 8.714124 9.851263 11.220411 0.000000 3.406372 2.915825 4.105491 2.276824 3.111098 1.089377 4.064520 2.211426 3.367737 3.916599 4.688532 5.338223 6.170330 7.215015 8.248923 9.532043 2.830929 0.000000 4.213909 3.382659 2.942283 3.477007 2.310913 4.758357 1.088603 5.777821 5.536688 2.190187 6.595332 7.917615 9.122855 10.452140 11.669125 13.109587 2.767047 5.025398 0.000000 3.376927 4.349347 4.956464 3.412387 4.615284 2.207399 5.802475 1.089383 2.250090 5.617270 2.968779 2.998312 3.577145 4.526319 5.544865 6.841494 4.709168 2.704120 6.820347 0.000000 4.064469 2.111099 4.552248 3.328331 3.424334 4.490376 2.232758 5.458952 5.267329 1.089645 6.315899 7.588751 8.765074 10.071513 11.272899 12.698971 4.050956 4.751884 2.737477 6.458814 0.000000 2.195475 3.613054 0.993705 2.587794 1.994908 3.685541 2.809347 3.965310 3.227008 3.576760 3.926419 5.193382 6.369949 7.683060 8.891446 10.326007 2.844076 4.492898 3.284609 4.940016 4.536973 0.000000 2.611434 4.804392 4.592542 4.056157 4.962275 4.400307 5.732993 3.523334 2.123169 5.620797 1.097971 2.163202 3.310543 4.629413 5.847702 7.293915 5.774071 5.478610 6.548982 4.035606 6.319226 3.810403 0.000000 9.555411 11.347310 11.271416 10.498261 11.604783 9.756294 12.764522 8.398526 8.214716 12.573550 7.199080 5.814366 4.589726 3.272796 2.129473 1.106079 11.938443 10.376866 13.697723 7.673063 13.290506 10.822790 7.616209 0.000000 9.408615 11.132590 10.887030 10.166686 11.195637 9.247309 12.473533 7.940117 8.018362 12.374508 7.213340 5.816748 4.594054 3.275914 2.131743 1.106288 11.369944 9.734703 13.404863 7.088362 13.171074 10.585534 7.824243 1.786547 0.000000 9.414243 10.921447 11.248236 10.159373 11.374699 9.230510 12.530360 7.923944 8.015898 12.238504 7.216201 5.818023 4.594484 3.275924 2.131815 1.106270 11.616352 9.708280 13.524359 7.062517 12.926222 10.894074 7.832809 1.786646 1.786687 0.000000 C13H10O3 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 0 204.13729999999993 AuxInfo=1/0/N:16,15,14,13,12,11,8,7,6,10,9,5,4,3,2,1/CRV:2.2,3.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.3/rA:26OOOCCC3C3C3C3C3C3C2C2C2C2CHHHHHHHHHH/rB:;;s1s2;s3s4;s4;s5;s6;s1s8;s2s7;s9;s11;s12;s13;s14;s15;s5;s6;s7;s8;s10;s3;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9279409 0.1660087 0.1630990 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= 6786 NPrTT= 35346 LenC2= 5629 LenP2D= 18851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.39D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 171 171 171 171 171 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -725.708256215714 -725.787571277783 -0.079315062069 -725.858271920924 -0.070700643141 -725.390305499449 0.467966421475 -725.895116724449 -0.504811224999 -725.939554262495 -0.044437538047 -725.941241247587 -0.001686985092 -725.941649014801 -0.000407767214 -725.941672850035 -0.000023835234 -725.941697509382 -0.000024659348 -725.941738652287 -0.000041142905 -725.941737966631 0.000000685656 -725.941739090237 -0.000001123606 -725.941739065571 0.000000024666 -725.941739240045 -0.000000174475 -725.941739247886 -0.000000007840 -725.941739248449 -0.000000000563 -725.941739248508 -0.000000000059 -725.941739248520 -0.000000000012 -725.941739249 19 7.223739105698e+02 -3.558466000144e+03 1.177742158711e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662910. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.57D-15 1.23D-09 XBig12= 1.95D+03 3.88D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.57D-15 1.23D-09 XBig12= 9.99D+02 6.73D+00. 78 vectors produced by pass 2 Test12= 8.57D-15 1.23D-09 XBig12= 4.49D+00 3.04D-01. 77 vectors produced by pass 3 Test12= 8.57D-15 1.23D-09 XBig12= 2.80D-03 5.90D-03. 64 vectors produced by pass 4 Test12= 8.57D-15 1.23D-09 XBig12= 7.01D-07 1.06D-04. 9 vectors produced by pass 5 Test12= 8.57D-15 1.23D-09 XBig12= 8.13D-11 7.73D-07. 3 vectors produced by pass 6 Test12= 8.57D-15 1.23D-09 XBig12= 8.34D-15 8.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 387 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.954 -7.579 100.552 1.494 -7.293 99.244 905.417 -31.185 196.062 15.847 -19.598 186.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1036S 2017-10-15T19:08:18.000+02:00 -18.81476 -18.80607 -18.76737 -10.03301 -9.98646 -9.97750 -9.96768 -9.93687 -9.93432 -9.93393 -9.92913 -9.92820 -9.92749 -9.92631 -9.92446 -9.90947 -1.01775 -0.96968 -0.93832 -0.75751 -0.74665 -0.72736 -0.72265 -0.69929 -0.67123 -0.63893 -0.59195 -0.56099 -0.55274 -0.53494 -0.51865 -0.50040 -0.46874 -0.44025 -0.43758 -0.42815 -0.42188 -0.40015 -0.39328 -0.39313 -0.39206 -0.38024 -0.36636 -0.35335 -0.33947 -0.32931 -0.32159 -0.30872 -0.29923 -0.28670 -0.26787 -0.25213 -0.23380 -0.21330 -0.20735 -0.18634 -0.10099 -0.04796 -0.04050 -0.02998 0.03043 0.03644 0.06344 0.06965 0.08636 0.08997 0.09875 0.10871 0.11047 0.11796 0.12356 0.12505 0.13084 0.13708 0.14243 0.14451 0.14634 0.15981 0.17812 0.18690 0.18936 0.19289 0.19424 0.19840 0.22363 0.23572 0.23609 0.24160 0.25471 0.25878 0.27814 0.28282 0.28687 0.29285 0.30102 0.30800 0.31600 0.32634 0.33204 0.33594 0.33906 0.34833 0.36126 0.36654 0.37206 0.37876 0.38892 0.40184 0.41196 0.41653 0.42274 0.44216 0.45770 0.46082 0.48122 0.50428 0.51174 0.52520 0.53552 0.55568 0.57364 0.60050 0.61704 0.63011 0.63818 0.64670 0.66854 0.70718 0.71717 0.74425 0.75627 0.77541 0.80300 0.81765 0.85133 0.86534 0.87067 0.88369 0.89672 0.92253 0.92911 0.95573 0.96159 0.98830 0.99514 1.03208 1.03295 1.03447 1.08128 1.08934 1.10218 1.11901 1.15327 1.16580 1.18774 1.21964 1.23748 1.29645 1.34308 1.34800 1.39372 1.66977 1.70974 1.82672 22.24213 22.37605 22.42838 22.46874 22.50089 22.54180 22.56801 22.61216 22.66202 22.68066 22.70505 22.80203 22.84535 41.48773 41.52127 41.55941 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O C C C C C C C C C C C C C H H H H H H H H H H -0.298339 -0.231151 -0.421654 0.146940 -0.168272 -0.230721 -0.289463 -0.333390 0.401473 -0.093425 -0.433531 0.030364 -0.029036 -0.021415 0.033214 -0.757435 0.247869 0.268386 0.264127 0.274719 0.254748 0.362868 0.257535 0.255808 0.254928 0.254854 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 C C C C C C C C C C C C C -0.298339 -0.231151 -0.058785 0.146940 0.079596 0.037664 -0.025336 -0.058671 0.401473 0.161323 -0.175996 0.030364 -0.029036 -0.021415 0.033214 0.008155 0.00000 -3.31464001e-01 -5.54767164e-01 3.44635454e-01 4.05954166e+02 -7.57892502e+00 1.00552025e+02 1.49417412e+00 -7.29271009e+00 9.92443096e+01 -29.0658 -8.5012 -0.0007 -0.0006 -0.0005 3.5952 8.7414 28.3404 33.0223 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.9282 27.8794 32.9324 68.3809 78.8363 122.7488 153.7200 167.7365 200.7873 261.1861 275.3195 290.4217 295.8587 335.5244 355.7753 406.0654 420.9747 445.8008 476.8734 493.2961 494.8973 503.9032 558.9447 615.4588 646.1046 694.1665 714.2300 746.1578 766.6211 794.1217 808.2181 838.9762 870.3123 891.0482 899.9167 942.5370 956.0141 976.7513 1010.8102 1021.6651 1023.8852 1030.7391 1051.1112 1086.1246 1117.8635 1140.4337 1162.2029 1236.0109 1250.3633 1289.6072 1297.0508 1323.2799 1377.8227 1392.0767 1403.3924 1454.8142 1455.9953 1565.1999 1610.3754 1632.8046 2162.6626 2271.1177 2968.3973 3033.4364 3055.1795 3058.1106 3112.7427 3205.8263 3209.6460 3231.5619 3242.3431 3526.0950 1.0187 5.4900 4.8540 5.0947 5.8039 5.1791 4.7577 4.7159 5.4717 4.6305 4.2511 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