Gaussian 09 GINC-HCN156 AMRJ.CORREO.UGR.ES opt freq AM64L-G09RevB.01 11-Feb-2025 Gaussian 09 12-Aug-2010 AM64L-G09RevB.01 19 19 (5D, 7F) SVP UTPSSTPSS SVP FOpt #p SCRF(Solvent=acetonitrile,smd) TPSSTPSS/svp GFINPUT GFPRINT POP=FULL OPT freq=noraman nosymm scf=(maxcyc=400,xqc) 128.0844 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;11;15;13;14;7;8;9;10;12;16;17;18;19/rA:19nC0C0C0C0C0C0H0H0H0H0C0H0O0O0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-2.9049,-2.8671,.6625;-1.4727,-2.8564,.531;-.7864,-1.709,.1644;-1.4827,-.4985,-.0945;-2.8893,-.4767,.0261;-3.5837,-1.6337,.3948;-.9154,-3.7801,.7267;.3048,-1.7146,.0678;-3.4521,.4411,-.1671;-4.6765,-1.5713,.4737;-3.5659,-4.0606,1.0383;-3.0222,-4.9906,1.2332;-4.909,-4.2027,1.1961;-.7138,.573,-.4485;-1.3645,1.8167,-.7154;-.5651,2.527,-.9753;-2.0687,1.7314,-1.5646;-1.9081,2.1873,.1743;-5.3585,-3.3506,1.0173; g09 Output=metoxialcoholbencradC_0_2.log nproc=56 MEM=16GB Chk=xmetoxialcoholbencradC_0_2 #p SCRF(Solvent=acetonitrile,smd) TPSSTPSS/svp GFINPUT GFPRINT POP=FUL 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=18,7=101,11=2,16=1,24=110,25=1,30=1,70=32201,71=1,72=2,74=2523/1,2,3 4//1 5/5=2,7=400,8=3,13=1,38=5,53=2/2,8 6/7=3,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=18,7=101,11=2,16=1,25=1,30=1,70=32205,71=1,72=2,74=2523/1,2,3 4/5=5,16=3/1 5/5=2,7=400,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 12 12 1 1 1 1 12 1 16 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 0 1 0 0 0 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 (Enter /usr/local/apps/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 5 6 11 11 13 14 15 15 15 2 6 11 3 7 4 8 5 14 6 9 10 12 13 19 15 16 17 18 1.4383 1.433 1.4152 1.3863 1.0963 1.4203 1.0955 1.412 1.3655 1.3989 1.0938 1.0974 1.0948 1.3598 0.9799 1.4288 1.1005 1.1065 1.1065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 12 11 4 14 14 14 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 13 14 15 15 15 15 15 15 6 11 11 3 7 7 4 8 8 5 14 14 6 9 9 5 10 10 12 13 13 19 15 16 17 18 17 18 18 116.6308 119.7158 123.6533 121.5488 118.9185 119.5327 120.7298 120.8057 118.4644 119.0751 116.1048 124.8201 120.2821 120.697 119.0209 121.7333 120.4805 117.7862 122.1204 125.4791 112.4002 109.9379 118.3585 105.9678 111.4743 111.4175 109.3157 109.3019 109.2839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 11 2 2 11 11 2 2 6 6 1 1 7 7 2 2 8 8 3 3 14 14 3 5 4 4 9 9 1 12 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 11 11 14 14 14 2 2 2 2 6 6 6 6 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 14 14 6 6 6 6 13 13 15 15 15 3 7 3 7 5 10 5 10 12 13 12 13 4 8 4 8 5 14 5 14 6 9 6 9 15 15 1 10 1 10 19 19 16 17 18 0.0405 -179.9794 179.9701 -0.0498 -0.0932 179.8424 179.9803 -0.0842 -0.1682 -179.9746 179.7562 -0.0502 0.0047 -179.9968 -179.9752 0.0233 -0.0006 -179.9899 -179.9992 0.0115 -0.0512 -179.9975 179.9371 -0.0093 -179.778 0.2334 0.1005 -179.8367 -179.9523 0.1105 -0.4254 179.7519 179.9061 -61.2597 61.1193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 114 0.10000e-02 0.10000e-05 F 19 1.00e+00 50 F IExCor= 2523 DFT=T Ex=TPSS Corr=TPSS ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 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. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Berny optimization. local minimum Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.01311 0.01653 0.01750 0.01848 0.01888 0.01888 0.01922 0.01979 0.01988 0.02003 0.02028 0.02098 0.02149 0.02224 0.09997 0.10602 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.22000 0.22000 0.22941 0.24000 0.25000 0.25000 0.25000 0.32968 0.32970 0.33623 0.33971 0.34091 0.34189 0.34263 0.34380 0.38104 0.38994 0.41161 0.41726 0.42513 0.43199 0.44593 0.47269 0.51413 0.51861 0.52997 Linear search 1 2 0.00030118 0.00000006 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.71798 2.70806 2.67425 2.61981 2.07177 2.68393 2.07012 2.66825 2.58033 2.64356 2.06694 2.07378 2.06888 2.56956 1.85166 2.70006 2.07971 2.09107 2.09105 2.03559 2.08944 2.15816 2.12143 2.07552 2.08624 2.10713 2.10846 2.06759 2.07825 2.02641 2.17852 2.09932 2.10656 2.07731 2.12465 2.10278 2.05576 2.13140 2.19002 1.96175 1.91878 2.06575 1.84949 1.94559 1.94460 1.90792 1.90768 1.90736 0.00071 -3.14123 3.14107 -0.00087 -0.00163 3.13884 3.14125 -0.00147 -0.00294 -3.14115 3.13734 -0.00088 0.00008 -3.14154 -3.14116 0.00041 -0.00001 -3.14142 -3.14158 0.00020 -0.00089 -3.14155 3.14049 -0.00016 -3.13772 0.00407 0.00175 -3.13874 -3.14076 0.00193 -0.00742 3.13726 3.13995 -1.06918 1.06673 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00004 0.00000 0.00000 0.00004 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00003 0.00002 0.00005 0.00000 0.00004 0.00000 -0.00004 -0.00003 0.00002 0.00001 0.00001 0.00004 -0.00005 0.00002 -0.00012 0.00011 -0.00005 0.00004 0.00001 0.00001 0.00002 -0.00004 0.00009 -0.00006 -0.00003 0.00000 0.00013 -0.00005 0.00004 -0.00004 0.00000 0.00003 0.00003 -0.00007 -0.00011 -0.00024 -0.00028 0.00010 0.00021 0.00027 0.00038 -0.00015 0.00007 -0.00033 -0.00011 -0.00003 -0.00003 0.00001 0.00001 0.00010 0.00007 0.00010 0.00007 -0.00007 -0.00014 -0.00004 -0.00010 -0.00004 -0.00008 -0.00003 -0.00013 0.00004 -0.00007 -0.00036 -0.00016 0.00042 0.00041 0.00044 -0.00005 0.00000 -0.00004 0.00000 0.00000 0.00004 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00003 0.00002 0.00005 0.00000 0.00004 0.00000 -0.00004 -0.00003 0.00002 0.00001 0.00001 0.00004 -0.00005 0.00002 -0.00012 0.00011 -0.00005 0.00004 0.00001 0.00001 0.00002 -0.00004 0.00009 -0.00006 -0.00003 0.00000 0.00013 -0.00005 0.00004 -0.00004 0.00000 0.00003 0.00003 -0.00007 -0.00011 -0.00024 -0.00028 0.00010 0.00021 0.00027 0.00038 -0.00015 0.00007 -0.00033 -0.00011 -0.00003 -0.00003 0.00001 0.00001 0.00010 0.00007 0.00010 0.00007 -0.00007 -0.00014 -0.00004 -0.00010 -0.00004 -0.00008 -0.00003 -0.00013 0.00004 -0.00007 -0.00036 -0.00016 0.00042 0.00041 0.00044 2.71793 2.70806 2.67421 2.61981 2.07177 2.68396 2.07011 2.66827 2.58034 2.64358 2.06692 2.07379 2.06891 2.56956 1.85167 2.70009 2.07974 2.09112 2.09105 2.03563 2.08944 2.15811 2.12140 2.07554 2.08625 2.10715 2.10849 2.06754 2.07827 2.02629 2.17863 2.09927 2.10660 2.07732 2.12466 2.10280 2.05572 2.13149 2.18997 1.96172 1.91877 2.06587 1.84943 1.94563 1.94456 1.90792 1.90771 1.90739 0.00063 -3.14135 3.14083 -0.00115 -0.00153 3.13905 3.14152 -0.00109 -0.00309 -3.14108 3.13701 -0.00098 0.00005 -3.14157 -3.14115 0.00042 0.00009 -3.14135 -3.14147 0.00027 -0.00097 3.14149 3.14046 -0.00027 -3.13775 0.00400 0.00172 -3.13888 -3.14072 0.00186 -0.00779 3.13710 3.14038 -1.06877 1.06718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000009 0.001114 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.211813e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 13 14 15 15 15 2 6 11 3 7 4 8 5 14 6 9 10 12 13 19 15 16 17 18 1.4383 1.433 1.4152 1.3863 1.0963 1.4203 1.0955 1.412 1.3655 1.3989 1.0938 1.0974 1.0948 1.3598 0.9799 1.4288 1.1005 1.1065 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 12 11 4 14 14 14 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 13 14 15 15 15 15 15 15 6 11 11 3 7 7 4 8 8 5 14 14 6 9 9 5 10 10 12 13 13 19 15 16 17 18 17 18 18 116.6308 119.7158 123.6533 121.5488 118.9185 119.5327 120.7298 120.8057 118.4644 119.0751 116.1048 124.8201 120.2821 120.697 119.0209 121.7333 120.4805 117.7862 122.1204 125.4791 112.4002 109.9379 118.3585 105.9678 111.4743 111.4175 109.3157 109.3019 109.2839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 11 2 2 11 11 2 2 6 6 1 1 7 7 2 2 8 8 3 3 14 14 3 5 4 4 9 9 1 12 4 4 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 11 11 14 14 2 2 2 2 6 6 6 6 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 14 14 6 6 6 6 13 13 15 15 3 7 3 7 5 10 5 10 12 13 12 13 4 8 4 8 5 14 5 14 6 9 6 9 15 15 1 10 1 10 19 19 16 17 0.0405 -179.9794 179.9701 -0.0498 -0.0932 179.8424 179.9803 -0.0842 -0.1682 -179.9746 179.7562 -0.0502 0.0047 -179.9968 -179.9752 0.0233 -0.0006 -179.9899 -179.9992 0.0115 -0.0512 180.0025 179.9371 -0.0093 -179.778 0.2334 0.1005 -179.8367 -179.9523 0.1105 -0.4254 179.7519 179.9061 -61.2597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.0844 AuxInfo=1/0/N:1;2;3;4;5;6;11;15;13;14;7;8;9;10;12;16;17;18;19/rA:19nC0C0C0C0C0C0H0H0H0H0C0H0O0O0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-2.9049,-2.8671,.6625;-1.4727,-2.8564,.531;-.7864,-1.709,.1644;-1.4827,-.4985,-.0945;-2.8893,-.4767,.0261;-3.5837,-1.6337,.3948;-.9154,-3.7801,.7267;.3048,-1.7146,.0678;-3.4521,.4411,-.1671;-4.6765,-1.5713,.4736;-3.566,-4.0606,1.0383;-3.0222,-4.9906,1.2332;-4.909,-4.2027,1.1961;-.7138,.573,-.4485;-1.3645,1.8167,-.7154;-.5651,2.527,-.9753;-2.0687,1.7314,-1.5646;-1.9081,2.1873,.1743;-5.3585,-3.3506,1.0173; 0.000000 1.438293 0.000000 2.465203 1.386346 0.000000 2.864645 2.439549 1.420272 0.000000 2.473737 2.815159 2.441294 1.411978 0.000000 1.433043 2.443371 2.807776 2.437763 1.398912 0.000000 2.189898 1.096334 2.149949 3.430048 3.911479 3.440453 0.000000 3.461747 2.162754 1.095458 2.168012 3.425839 3.903034 2.487801 0.000000 3.454225 3.908869 3.440751 2.183312 1.093779 2.153578 5.005201 4.337803 0.000000 2.203021 3.452446 3.904776 3.416772 2.143022 1.097399 4.369026 4.999812 2.441156 0.000000 1.415152 2.467638 3.744269 4.279260 3.785079 2.510764 2.683491 4.629025 4.661630 2.783627 0.000000 2.201998 2.729274 4.112201 4.930765 4.674444 3.505243 2.482036 4.812387 5.625729 3.873648 1.094804 0.000000 2.466839 3.750140 4.927391 5.208399 4.396803 2.999727 4.043245 5.886206 5.054299 2.738711 1.359754 2.045020 0.000000 4.227210 3.646389 2.363955 1.365451 2.461687 3.717153 4.513416 2.556777 2.755938 4.599057 5.640505 6.253836 6.565999 0.000000 5.119472 4.837683 3.679482 2.399860 2.852054 4.250024 5.796995 3.983719 2.559504 4.884808 6.516433 7.272148 7.242295 1.428811 0.000000 6.103538 5.663387 4.392209 3.281938 3.927689 5.319861 6.542088 4.453774 3.652296 5.983229 7.513714 8.211537 8.299048 2.029246 1.100537 0.000000 5.177373 5.078883 4.058349 2.734397 2.842412 4.178349 6.079202 4.491488 2.351972 4.675753 6.524091 7.343176 7.134630 2.103222 1.106548 1.800350 0.000000 5.174861 5.075094 4.054585 2.732559 2.842810 4.178138 6.074610 4.487033 2.355846 4.677697 6.521607 7.340666 7.133207 2.102519 1.106536 1.800186 1.804885 0.000000 2.525872 3.947235 4.932202 4.938960 3.916529 2.546606 4.473254 5.970836 4.406150 1.981605 1.928140 2.862587 0.979856 6.254351 6.756877 7.841807 6.581493 6.579133 0.000000 3.9747421 0.6856625 0.5870147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.0844 AuxInfo=1/0/N:1;2;3;4;5;6;11;15;13;14;7;8;9;10;12;16;17;18;19/rA:19nC0C0C0C0C0C0H0H0H0H0C0H0O0O0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-2.9049,-2.8671,.6625;-1.4727,-2.8564,.531;-.7864,-1.709,.1644;-1.4827,-.4985,-.0945;-2.8893,-.4767,.0261;-3.5837,-1.6337,.3948;-.9154,-3.7801,.7267;.3048,-1.7146,.0678;-3.4521,.4411,-.1671;-4.6765,-1.5713,.4736;-3.566,-4.0606,1.0383;-3.0222,-4.9906,1.2332;-4.909,-4.2027,1.1961;-.7138,.573,-.4485;-1.3645,1.8167,-.7154;-.5651,2.527,-.9753;-2.0687,1.7314,-1.5646;-1.9081,2.1873,.1743;-5.3585,-3.3506,1.0173; 0.000000 1.438293 0.000000 2.465203 1.386346 0.000000 2.864645 2.439549 1.420272 0.000000 2.473737 2.815159 2.441294 1.411978 0.000000 1.433043 2.443371 2.807776 2.437763 1.398912 0.000000 2.189898 1.096334 2.149949 3.430048 3.911479 3.440453 0.000000 3.461747 2.162754 1.095458 2.168012 3.425839 3.903034 2.487801 0.000000 3.454225 3.908869 3.440751 2.183312 1.093779 2.153578 5.005201 4.337803 0.000000 2.203021 3.452446 3.904776 3.416772 2.143022 1.097399 4.369026 4.999812 2.441156 0.000000 1.415152 2.467638 3.744269 4.279260 3.785079 2.510764 2.683491 4.629025 4.661630 2.783627 0.000000 2.201998 2.729274 4.112201 4.930765 4.674444 3.505243 2.482036 4.812387 5.625729 3.873648 1.094804 0.000000 2.466839 3.750140 4.927391 5.208399 4.396803 2.999727 4.043245 5.886206 5.054299 2.738711 1.359754 2.045020 0.000000 4.227210 3.646389 2.363955 1.365451 2.461687 3.717153 4.513416 2.556777 2.755938 4.599057 5.640505 6.253836 6.565999 0.000000 5.119472 4.837683 3.679482 2.399860 2.852054 4.250024 5.796995 3.983719 2.559504 4.884808 6.516433 7.272148 7.242295 1.428811 0.000000 6.103538 5.663387 4.392209 3.281938 3.927689 5.319861 6.542088 4.453774 3.652296 5.983229 7.513714 8.211537 8.299048 2.029246 1.100537 0.000000 5.177373 5.078883 4.058349 2.734397 2.842412 4.178349 6.079202 4.491488 2.351972 4.675753 6.524091 7.343176 7.134630 2.103222 1.106548 1.800350 0.000000 5.174861 5.075094 4.054585 2.732559 2.842810 4.178138 6.074610 4.487033 2.355846 4.677697 6.521607 7.340666 7.133207 2.102519 1.106536 1.800186 1.804885 0.000000 2.525872 3.947235 4.932202 4.938960 3.916529 2.546606 4.473254 5.970836 4.406150 1.981605 1.928140 2.862587 0.979856 6.254351 6.756877 7.841807 6.581493 6.579133 0.000000 3.9747421 0.6856625 0.5870147 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 1200 NPtTot= 152950 NUsed= 161610 NTot= 161642 NSgBfM= 194 194 194 194 194 NAtAll= 19 19. 1 open 1 1 1 -460.285760485362 -460.342663442437 -0.056902957075 -460.410648263110 -0.067984820673 -460.417390640530 -0.006742377420 -460.419972181876 -0.002581541347 -460.420243454723 -0.000271272846 -460.420279680077 -0.000036225354 -460.420285752652 -0.000006072576 -460.420289221207 -0.000003468554 -460.420289407410 -0.000000186204 -460.420289516676 -0.000000109266 -460.420289533344 -0.000000016668 -460.420289536428 -0.000000003084 -460.420289536735 -0.000000000306 -460.420289536787 -0.000000000052 -460.420289536805 -0.000000000018 -460.420289537 16 0.8299e-08 2.0102 0.7665 4.557886514591e+02 -2.047486519255e+03 6.435231204284e+02 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 161426 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=188752692. IEnd= 305775 IEndB= 305775 NGot= 2147483648 MDV= 1964627101 LenX= 1964627101 LenY= 1964588635 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 0.7665 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.925364 -18.917696 -10.052782 -10.047656 -10.047443 -10.004593 -10.003992 -10.003512 -9.999831 -9.997474 -0.977153 -0.975369 -0.778842 -0.699631 -0.681414 -0.641700 -0.596697 -0.548676 -0.533730 -0.488703 -0.464636 -0.441039 -0.413674 -0.401737 -0.395664 -0.376678 -0.363513 -0.359159 -0.357629 -0.332714 -0.311767 -0.308678 -0.283126 -0.278337 -0.233225 -0.208427 -0.117816 -0.033795 0.010104 0.044845 0.069961 0.076428 0.098829 0.108723 0.121500 0.126046 0.127738 0.135069 0.145363 0.183247 0.188490 0.218267 0.239207 0.271005 0.299472 0.305808 0.316882 0.355966 0.368352 0.384184 0.399140 0.418158 0.430354 0.432392 0.446195 0.465699 0.473405 0.481376 0.492837 0.502087 0.513979 0.544309 0.561012 0.573423 0.577403 0.609173 0.612787 0.617313 0.634762 0.637630 0.650035 0.651051 0.652620 0.673371 0.698996 0.699006 0.709763 0.741421 0.758388 0.777252 0.796987 0.816448 0.886748 0.925988 0.952442 0.979480 0.985649 1.017343 1.059239 1.092619 1.122641 1.161573 1.185521 1.192336 1.221688 1.223009 1.226009 1.252146 1.255002 1.279113 1.295109 1.331096 1.440624 1.444397 1.462839 1.512466 1.516063 1.516707 1.593510 1.626326 1.656604 1.669222 1.669501 1.683109 1.709472 1.717045 1.729100 1.729898 1.742287 1.768314 1.782540 1.795985 1.802634 1.844641 1.868885 1.880177 1.901183 1.917727 1.931741 1.960706 2.001027 2.029281 2.051280 2.072607 2.102552 2.111426 2.125088 2.169888 2.176100 2.208062 2.222202 2.223034 2.283983 2.296191 2.310445 2.318525 2.342997 2.410462 2.471124 2.486196 2.568694 2.587308 2.593017 2.617999 2.642630 2.725166 2.751192 2.790951 2.826316 2.837332 2.842287 2.843174 2.875341 2.921167 2.937024 3.015411 3.033462 3.073512 3.136406 3.166368 3.350824 3.406010 3.480719 3.640740 3.748197 28.771993 28.767940 15.759997 15.761693 15.758512 15.765820 15.768221 15.760444 15.764740 15.764584 2.755255 2.812383 1.656232 1.832622 1.687650 1.773170 1.792654 1.547534 1.735551 1.233070 1.858568 1.417703 1.257916 1.400511 1.405906 1.269931 1.455109 1.641586 1.601982 1.306004 1.789812 1.772491 1.614543 1.924808 1.128017 1.767249 1.745540 1.372604 1.707466 1.193842 0.958910 0.890005 1.285950 1.211152 1.184090 1.806378 1.035436 0.879319 1.040644 2.011376 1.283681 2.142464 1.891124 1.360018 1.412558 1.490790 1.978201 1.792947 1.774901 2.017060 1.553406 1.585471 1.769978 2.096675 1.528793 2.295905 1.820972 1.810480 2.127236 1.875028 1.894917 2.551577 2.548048 1.999926 1.999748 2.574385 2.048264 2.590658 2.393256 2.436325 2.260963 2.106656 2.425991 2.458748 2.344077 2.167465 2.745716 2.834263 2.770080 2.754449 2.486303 2.635318 2.489947 3.538301 2.680337 2.572840 3.134384 2.961743 2.268479 2.634078 2.686427 2.156525 2.359546 2.531336 2.473600 2.773348 2.216028 2.311574 2.439024 2.377841 2.714552 2.273867 3.069520 2.604676 3.190897 2.454624 2.985166 2.194547 2.851210 3.213622 3.113071 3.215979 2.586036 2.899600 2.607054 3.129964 2.825512 2.680435 2.874810 3.083581 2.810941 3.101426 3.108967 3.125518 2.967012 3.246575 2.961948 3.256484 3.099919 2.933069 3.377182 3.439643 3.117213 3.300453 3.630816 3.546372 3.485244 3.516726 3.754859 3.473258 3.753958 3.491335 3.810283 3.535542 3.418238 3.459637 3.907352 3.627687 3.730766 4.292318 3.891414 4.489606 4.434016 4.504911 4.753278 4.618693 4.589508 4.511515 4.711309 4.446498 4.459474 4.681912 4.690276 4.739076 4.590069 4.821434 4.723830 4.971367 4.941698 5.116990 5.358559 5.366044 5.401194 5.556198 5.769585 beta 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.921541 -18.916154 -10.049290 -10.047720 -10.037792 -10.005934 -10.001195 -10.000825 -10.000788 -9.998817 -0.974489 -0.968293 -0.776153 -0.695355 -0.678974 -0.638303 -0.588221 -0.546447 -0.530859 -0.487050 -0.461882 -0.438951 -0.409829 -0.399960 -0.393865 -0.375914 -0.357608 -0.355819 -0.343899 -0.319219 -0.310519 -0.306705 -0.277593 -0.274222 -0.225910 -0.200823 -0.076844 -0.026190 0.030313 0.047801 0.070601 0.078134 0.101013 0.112036 0.122694 0.129296 0.135498 0.137060 0.148049 0.190629 0.195265 0.224593 0.242128 0.274691 0.301737 0.312811 0.319884 0.361922 0.373538 0.390920 0.401954 0.419933 0.436763 0.438806 0.456583 0.468656 0.477066 0.498501 0.499848 0.504977 0.520473 0.551468 0.564168 0.579873 0.593278 0.611821 0.616215 0.620349 0.637609 0.647360 0.650895 0.653267 0.654597 0.674139 0.703006 0.704543 0.713778 0.746027 0.762307 0.780484 0.799537 0.819583 0.889860 0.940176 0.956388 0.983242 0.990010 1.021287 1.061528 1.095010 1.126210 1.172396 1.192001 1.195303 1.225814 1.227501 1.232442 1.257318 1.261520 1.284548 1.297409 1.344928 1.445732 1.449892 1.470486 1.517032 1.518489 1.527934 1.597679 1.631634 1.662942 1.673293 1.678495 1.691435 1.713938 1.724182 1.732679 1.733449 1.751963 1.771436 1.788589 1.804888 1.810270 1.851247 1.870519 1.886816 1.919405 1.923144 1.932386 1.965262 2.018595 2.041187 2.070616 2.078178 2.108869 2.115422 2.128969 2.172516 2.183725 2.214671 2.228259 2.232245 2.287747 2.304287 2.313662 2.323145 2.348103 2.413312 2.483846 2.496435 2.576088 2.594605 2.600458 2.621904 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-18.67 3.486 3.176 -6.662 3.259 2.969 -6.228 14 O 17 0.0853 0.2548 0.9632 0.9733 0.1853 -0.1352 -0.213 0.9491 -0.2322 -0.0037 -0.0018 0.0056 -0.501 -0.244 0.745 -0.179 -0.087 0.266 -0.167 -0.081 0.248 15 C 13 0.9804 -0.1938 -0.036 0.0856 0.254 0.9634 0.1776 0.9476 -0.2656 -0.0018 -0.0015 0.0034 -0.981 -0.82 1.801 -0.35 -0.293 0.643 -0.327 -0.274 0.601 16 H 1 -0.111 0.4652 0.8782 0.9613 0.2746 -0.024 -0.2523 0.8415 -0.4776 -0.002 -0.0015 0.0035 -1.073 -0.783 1.856 -0.383 -0.279 0.662 -0.358 -0.261 0.619 17 H 1 0.2834 0.0199 0.9588 0.937 0.207 -0.2812 -0.2041 0.9781 0.04 -0.002 -0.0015 0.0035 -1.077 -0.783 1.86 -0.384 -0.279 0.664 -0.359 -0.261 0.62 18 H 1 (Enter /usr/local/apps/g09/l716.exe) PT1244S 2025-02-11T20:01:01.000 -10.00459 -10.00399 -10.00351 -9.99983 -9.99747 -0.97715 -0.97537 -0.77884 -0.69963 -0.68141 -0.64170 -0.59670 -0.54868 -0.53373 -0.48870 -0.46464 -0.44104 -0.41367 -0.40174 -0.39566 -0.37668 -0.36351 -0.35916 -0.35763 -0.33271 -0.31177 -0.30868 -0.28313 -0.27834 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2.47112 2.48620 2.56869 2.58731 2.59302 2.61800 2.64263 2.72517 2.75119 2.79095 2.82632 2.83733 2.84229 2.84317 2.87534 2.92117 2.93702 3.01541 3.03346 3.07351 3.13641 3.16637 3.35082 3.40601 3.48072 3.64074 3.74820 -18.92154 -18.91615 -10.04929 -10.04772 -10.03779 -10.00593 -10.00120 -10.00082 -10.00079 -9.99882 -0.97449 -0.96829 -0.77615 -0.69535 -0.67897 -0.63830 -0.58822 -0.54645 -0.53086 -0.48705 -0.46188 -0.43895 -0.40983 -0.39996 -0.39387 -0.37591 -0.35761 -0.35582 -0.34390 -0.31922 -0.31052 -0.30670 -0.27759 -0.27422 -0.22591 -0.20082 -0.07684 -0.02619 0.03031 0.04780 0.07060 0.07813 0.10101 0.11204 0.12269 0.12930 0.13550 0.13706 0.14805 0.19063 0.19526 0.22459 0.24213 0.27469 0.30174 0.31281 0.31988 0.36192 0.37354 0.39092 0.40195 0.41993 0.43676 0.43881 0.45658 0.46866 0.47707 0.49850 0.49985 0.50498 0.52047 0.55147 0.56417 0.57987 0.59328 0.61182 0.61621 0.62035 0.63761 0.64736 0.65090 0.65327 0.65460 0.67414 0.70301 0.70454 0.71378 0.74603 0.76231 0.78048 0.79954 0.81958 0.88986 0.94018 0.95639 0.98324 0.99001 1.02129 1.06153 1.09501 1.12621 1.17240 1.19200 1.19530 1.22581 1.22750 1.23244 1.25732 1.26152 1.28455 1.29741 1.34493 1.44573 1.44989 1.47049 1.51703 1.51849 1.52793 1.59768 1.63163 1.66294 1.67329 1.67850 1.69143 1.71394 1.72418 1.73268 1.73345 1.75196 1.77144 1.78859 1.80489 1.81027 1.85125 1.87052 1.88682 1.91940 1.92314 1.93239 1.96526 2.01860 2.04119 2.07062 2.07818 2.10887 2.11542 2.12897 2.17252 2.18373 2.21467 2.22826 2.23224 2.28775 2.30429 2.31366 2.32314 2.34810 2.41331 2.48385 2.49644 2.57609 2.59460 2.60046 2.62190 2.64440 2.72893 2.76554 2.79318 2.83337 2.84326 2.84810 2.85838 2.87928 2.92584 2.95457 3.02235 3.03793 3.07922 3.14470 3.17940 3.35723 3.41157 3.49360 3.64591 3.75561 Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C H H H H C H O O C H H H H 0.025300 -0.051192 -0.051605 0.192685 -0.109968 -0.091471 0.015252 0.009183 0.017572 0.012492 0.043339 0.040107 -0.216580 -0.336283 0.144072 0.053291 0.046742 0.046529 0.210534 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 13 14 15 C C C C C C C O O C 0.025300 -0.035940 -0.042422 0.192685 -0.092396 -0.078979 0.083447 -0.006045 -0.336283 0.290634 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C H H H H C H O O C H H H H -0.146047 0.183244 -0.104721 0.215447 -0.106603 0.266030 -0.008503 0.003308 0.003131 -0.012085 0.584493 -0.029533 0.107233 0.042740 -0.003918 -0.000359 0.004493 0.004525 -0.002874 1.00000 -5.57214139e-01 9.74826203e-01 -2.02954887e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4163 2.4778 -0.5159 2.9002 -47.9953 -58.4623 -62.0717 -8.7283 1.4714 -1.1780 8.1812 -2.2859 -5.8953 -8.7283 1.4714 -1.1780 346.7104 297.1222 -52.1051 173.9570 114.1770 -17.2883 148.8227 100.8648 -20.8259 -4.9245 -2244.7337 -2301.1085 -229.0279 -972.6024 201.0150 -1155.6181 280.4368 232.7949 290.7618 -1031.0330 -523.0391 -437.4119 129.2092 124.1544 -343.7666 0 -460.4202895 0.766454 0. 0.750198 8.299E-9 1.04E-5 6.0824952,-1.6994748,-4.3830204,-6.4892442,1.0939777,-0.8757961 C01 [X(C8H9O2)] -0.5572141 0.9748262 -0.2029549 0.000008666 0.000001978 0.000007778 -0.000018613 -0.000009618 0.000005787 0.000014811 -0.000018600 0.000008268 -0.000016668 0.000009544 -0.000007978 -0.000013103 0.000017407 -0.000009313 -0.000004398 -0.000023833 -0.000007869 -0.000003060 0.000001985 0.000010385 -0.000002277 0.000004467 0.000009102 0.000004590 -0.000005013 -0.000001438 -0.000001101 0.000008858 -0.000000362 0.000012185 0.000024137 -0.000006052 -0.000010201 -0.000011309 0.000002576 -0.000003444 -0.000001066 -0.000013637 0.000014288 -0.000014728 0.000020317 0.000004380 0.000014102 0.000000499 0.000015330 -0.000003046 -0.000004294 -0.000002566 -0.000002193 -0.000013481 0.000007233 -0.000003287 0.000001126 -0.000006052 0.000010215 -0.000001414 128.0844 AuxInfo=1/0/N:1;2;3;4;5;6;11;15;13;14;7;8;9;10;12;16;17;18;19/rA:19nC0C0C0C0C0C0H0H0H0H0C0H0O0O0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-2.9049,-2.8671,.6625;-1.4727,-2.8564,.531;-.7864,-1.709,.1644;-1.4827,-.4985,-.0945;-2.8893,-.4767,.0261;-3.5837,-1.6337,.3948;-.9154,-3.7801,.7267;.3048,-1.7146,.0678;-3.4521,.4411,-.1671;-4.6765,-1.5713,.4736;-3.566,-4.0606,1.0383;-3.0222,-4.9906,1.2332;-4.909,-4.2027,1.1961;-.7138,.573,-.4485;-1.3645,1.8167,-.7154;-.5651,2.527,-.9753;-2.0687,1.7314,-1.5646;-1.9081,2.1873,.1743;-5.3585,-3.3506,1.0173; Gaussian 09 GINC-HCN156 AMRJ.CORREO.UGR.ES opt freq AM64L-G09RevB.01 UTPSSTPSS SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UTPSSTPSS/SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.0844 AuxInfo=1/0/N:1;2;3;4;5;6;11;15;13;14;7;8;9;10;12;16;17;18;19/rA:19nC0C0C0C0C0C0H0H0H0H0C0H0O0O0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-2.9049,-2.8671,.6625;-1.4727,-2.8564,.531;-.7864,-1.709,.1644;-1.4827,-.4985,-.0945;-2.8893,-.4767,.0261;-3.5837,-1.6337,.3948;-.9154,-3.7801,.7267;.3048,-1.7146,.0678;-3.4521,.4411,-.1671;-4.6765,-1.5713,.4736;-3.566,-4.0606,1.0383;-3.0222,-4.9906,1.2332;-4.909,-4.2027,1.1961;-.7138,.573,-.4485;-1.3645,1.8167,-.7154;-.5651,2.527,-.9753;-2.0687,1.7314,-1.5646;-1.9081,2.1873,.1743;-5.3585,-3.3506,1.0173; opt freq Redundant internal coordinates taken from checkpoint file: 0 2 C C C C C C H H H H C H O O C H H H H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2.90488 -1.472651 -0.786401 -1.482654 -2.889297 -3.583698 -0.915417 0.304776 -3.452133 -4.67648 -3.565953 -3.022214 -4.909011 -0.713776 -1.364514 -0.565094 -2.068737 -1.908117 -5.358509 -2.867094 -2.856438 -1.708974 -0.498462 -0.476652 -1.633733 -3.780095 -1.714605 0.441079 -1.5713 -4.060574 -4.990604 -4.202738 0.572976 1.816696 2.527014 1.731404 2.187347 -3.350625 0.662466 0.530964 0.164437 -0.094533 0.026135 0.394814 0.726659 0.067847 -0.167096 0.473645 1.038291 1.233195 1.19614 -0.448517 -0.715351 -0.97527 -1.564612 0.174332 1.017332 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 12 12 1 1 1 1 12 1 16 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 0 1 0 0 0 1 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /usr/local/apps/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 5 6 11 11 13 14 15 15 15 2 6 11 3 7 4 8 5 14 6 9 10 12 13 19 15 16 17 18 1.4383 1.433 1.4152 1.3863 1.0963 1.4203 1.0955 1.412 1.3655 1.3989 1.0938 1.0974 1.0948 1.3598 0.9799 1.4288 1.1005 1.1065 1.1065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 12 11 4 14 14 14 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 13 14 15 15 15 15 15 15 6 11 11 3 7 7 4 8 8 5 14 14 6 9 9 5 10 10 12 13 13 19 15 16 17 18 17 18 18 116.6308 119.7158 123.6533 121.5488 118.9185 119.5327 120.7298 120.8057 118.4644 119.0751 116.1048 124.8201 120.2821 120.697 119.0209 121.7333 120.4805 117.7862 122.1204 125.4791 112.4002 109.9379 118.3585 105.9678 111.4743 111.4175 109.3157 109.3019 109.2839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 11 11 2 2 11 11 2 2 6 6 1 1 7 7 2 2 8 8 3 3 14 14 3 5 4 4 9 9 1 12 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 11 11 14 14 14 2 2 2 2 6 6 6 6 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 14 14 6 6 6 6 13 13 15 15 15 3 7 3 7 5 10 5 10 12 13 12 13 4 8 4 8 5 14 5 14 6 9 6 9 15 15 1 10 1 10 19 19 16 17 18 0.0405 -179.9794 179.9701 -0.0498 -0.0932 179.8424 179.9803 -0.0842 -0.1682 -179.9746 179.7562 -0.0502 0.0047 -179.9968 -179.9752 0.0233 -0.0006 -179.9899 -179.9992 0.0115 -0.0512 -179.9975 179.9371 -0.0093 -179.778 0.2334 0.1005 -179.8367 -179.9523 0.1105 -0.4254 179.7519 179.9061 -61.2597 61.1193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00472 0.00511 0.01193 0.01263 0.01412 0.01607 0.01734 0.01841 0.02016 0.02111 0.02347 0.02496 0.02617 0.02776 0.08379 0.08466 0.10392 0.11108 0.11396 0.12161 0.12473 0.12579 0.15796 0.16195 0.17644 0.18097 0.18310 0.18511 0.19163 0.20785 0.21077 0.27576 0.30814 0.32214 0.32349 0.33292 0.33882 0.34567 0.34984 0.35258 0.35459 0.35690 0.35879 0.38582 0.38848 0.42492 0.43192 0.46289 0.47908 0.48225 0.51593 Angle between quadratic step and forces= 71.10 degrees. 1 2 0.00049951 0.00000030 0.00000027 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.71798 2.70806 2.67425 2.61981 2.07177 2.68393 2.07012 2.66825 2.58033 2.64356 2.06694 2.07378 2.06888 2.56956 1.85166 2.70006 2.07971 2.09107 2.09105 2.03559 2.08944 2.15816 2.12143 2.07552 2.08624 2.10713 2.10846 2.06759 2.07825 2.02641 2.17852 2.09932 2.10656 2.07731 2.12465 2.10278 2.05576 2.13140 2.19002 1.96175 1.91878 2.06575 1.84949 1.94559 1.94460 1.90792 1.90768 1.90736 0.00071 -3.14123 3.14107 -0.00087 -0.00163 3.13884 3.14125 -0.00147 -0.00294 -3.14115 3.13734 -0.00088 0.00008 -3.14154 -3.14116 0.00041 -0.00001 -3.14142 -3.14158 0.00020 -0.00089 -3.14155 3.14049 -0.00016 -3.13772 0.00407 0.00175 -3.13874 -3.14076 0.00193 -0.00742 3.13726 3.13995 -1.06918 1.06673 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 0.00006 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00005 0.00002 0.00004 0.00000 0.00005 0.00003 -0.00007 -0.00004 0.00002 0.00002 0.00001 0.00008 -0.00009 0.00003 -0.00012 0.00009 -0.00007 0.00004 0.00003 0.00002 0.00003 -0.00005 0.00012 -0.00007 -0.00005 -0.00001 0.00006 -0.00005 0.00002 -0.00006 0.00001 0.00005 0.00003 -0.00009 -0.00015 -0.00024 -0.00031 0.00010 0.00020 0.00026 0.00036 -0.00053 -0.00014 -0.00069 -0.00031 -0.00003 -0.00004 0.00004 0.00002 0.00014 0.00004 0.00016 0.00005 -0.00013 -0.00019 -0.00002 -0.00007 -0.00046 -0.00057 0.00001 -0.00008 0.00007 -0.00003 -0.00131 -0.00096 0.00088 0.00087 0.00088 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 0.00006 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00005 0.00002 0.00004 0.00000 0.00005 0.00003 -0.00007 -0.00004 0.00002 0.00002 0.00001 0.00008 -0.00009 0.00003 -0.00012 0.00009 -0.00007 0.00004 0.00003 0.00002 0.00003 -0.00005 0.00012 -0.00007 -0.00005 -0.00001 0.00006 -0.00005 0.00002 -0.00006 0.00001 0.00005 0.00003 -0.00009 -0.00015 -0.00024 -0.00031 0.00010 0.00020 0.00026 0.00036 -0.00053 -0.00014 -0.00069 -0.00031 -0.00003 -0.00004 0.00004 0.00002 0.00014 0.00004 0.00016 0.00005 -0.00013 -0.00019 -0.00002 -0.00007 -0.00046 -0.00057 0.00001 -0.00008 0.00007 -0.00003 -0.00131 -0.00096 0.00088 0.00087 0.00088 2.71794 2.70805 2.67421 2.61980 2.07177 2.68398 2.07011 2.66826 2.58033 2.64359 2.06693 2.07379 2.06890 2.56958 1.85167 2.70011 2.07973 2.09111 2.09105 2.03564 2.08946 2.15808 2.12138 2.07554 2.08626 2.10714 2.10854 2.06750 2.07828 2.02629 2.17861 2.09925 2.10660 2.07734 2.12467 2.10281 2.05570 2.13152 2.18995 1.96170 1.91877 2.06581 1.84944 1.94561 1.94454 1.90793 1.90773 1.90740 0.00062 -3.14139 3.14083 -0.00118 -0.00153 3.13904 3.14150 -0.00111 -0.00346 -3.14129 3.13665 -0.00118 0.00006 -3.14158 -3.14112 0.00043 0.00013 -3.14138 -3.14142 0.00025 -0.00103 3.14145 3.14047 -0.00023 -3.13817 0.00351 0.00177 -3.13883 -3.14069 0.00190 -0.00874 3.13630 3.14083 -1.06831 1.06762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000009 0.002109 0.000500 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.357252e-08 SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 1.00e+00 50 F IExCor= 2523 DFT=T Ex=TPSS Corr=TPSS ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.438293 0.000000 2.465203 1.386346 0.000000 2.864645 2.439549 1.420272 0.000000 2.473737 2.815159 2.441294 1.411978 0.000000 1.433043 2.443371 2.807776 2.437763 1.398912 0.000000 2.189898 1.096334 2.149949 3.430048 3.911479 3.440453 0.000000 3.461747 2.162754 1.095458 2.168012 3.425839 3.903034 2.487801 0.000000 3.454225 3.908869 3.440751 2.183312 1.093779 2.153578 5.005201 4.337803 0.000000 2.203021 3.452446 3.904776 3.416772 2.143022 1.097399 4.369026 4.999812 2.441156 0.000000 1.415152 2.467638 3.744269 4.279260 3.785079 2.510764 2.683491 4.629025 4.661630 2.783627 0.000000 2.201998 2.729274 4.112201 4.930765 4.674444 3.505243 2.482036 4.812387 5.625729 3.873648 1.094804 0.000000 2.466839 3.750140 4.927391 5.208399 4.396803 2.999727 4.043245 5.886206 5.054299 2.738711 1.359754 2.045020 0.000000 4.227210 3.646389 2.363955 1.365451 2.461687 3.717153 4.513416 2.556777 2.755938 4.599057 5.640505 6.253836 6.565999 0.000000 5.119472 4.837683 3.679482 2.399860 2.852054 4.250024 5.796995 3.983719 2.559504 4.884808 6.516433 7.272148 7.242295 1.428811 0.000000 6.103538 5.663387 4.392209 3.281938 3.927689 5.319861 6.542088 4.453774 3.652296 5.983229 7.513714 8.211537 8.299048 2.029246 1.100537 0.000000 5.177373 5.078883 4.058349 2.734397 2.842412 4.178349 6.079202 4.491488 2.351972 4.675753 6.524091 7.343176 7.134630 2.103222 1.106548 1.800350 0.000000 5.174861 5.075094 4.054585 2.732559 2.842810 4.178138 6.074610 4.487033 2.355846 4.677697 6.521607 7.340666 7.133207 2.102519 1.106536 1.800186 1.804885 0.000000 2.525872 3.947235 4.932202 4.938960 3.916529 2.546606 4.473254 5.970836 4.406150 1.981605 1.928140 2.862587 0.979856 6.254351 6.756877 7.841807 6.581493 6.579133 0.000000 3.9747421 0.6856625 0.5870147 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. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 1200 NPtTot= 152950 NUsed= 161610 NTot= 161642 NSgBfM= 194 194 194 194 194 NAtAll= 19 19. 1 open 1 1 1 -460.420289536803 -460.420289537 1 0.5803e-08 2.0102 0.7665 4.557886524579e+02 -2.047486518735e+03 6.435231189097e+02 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 161426 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=188752692. IEnd= 305775 IEndB= 305775 NGot= 2147483648 MDV= 1964627101 LenX= 1964627101 LenY= 1964588635 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 0.7665 Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Forming Gx(P) for the SCF density, NAtomX= 19. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2147483392. G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3507 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FoFDir/FoFCou used for L=0 through L=2. Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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= 2147483454 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=183431486. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 57 vectors produced by pass 0 Test12= 1.81D-14 1.67D-09 XBig12= 7.51D+02 1.65D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.81D-14 1.67D-09 XBig12= 1.38D+02 1.98D+00. 57 vectors produced by pass 2 Test12= 1.81D-14 1.67D-09 XBig12= 1.27D+00 1.32D-01. 57 vectors produced by pass 3 Test12= 1.81D-14 1.67D-09 XBig12= 7.44D-03 1.54D-02. 57 vectors produced by pass 4 Test12= 1.81D-14 1.67D-09 XBig12= 4.10D-05 6.63D-04. 54 vectors produced by pass 5 Test12= 1.81D-14 1.67D-09 XBig12= 1.16D-07 2.71D-05. 26 vectors produced by pass 6 Test12= 1.81D-14 1.67D-09 XBig12= 2.44D-10 1.23D-06. 4 vectors produced by pass 7 Test12= 1.81D-14 1.67D-09 XBig12= 5.90D-13 7.33D-08. 2 vectors produced by pass 8 Test12= 1.81D-14 1.67D-09 XBig12= 2.94D-15 4.42D-09. Inverted reduced A of dimension 371 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.925364 -18.917696 -10.052782 -10.047656 -10.047443 -10.004592 -10.003992 -10.003512 -9.999831 -9.997474 -0.977153 -0.975370 -0.778842 -0.699631 -0.681414 -0.641700 -0.596697 -0.548676 -0.533730 -0.488703 -0.464636 -0.441039 -0.413674 -0.401737 -0.395664 -0.376678 -0.363513 -0.359159 -0.357629 -0.332714 -0.311767 -0.308678 -0.283126 -0.278337 -0.233225 -0.208427 -0.117816 -0.033795 0.010103 0.044845 0.069961 0.076428 0.098829 0.108723 0.121500 0.126046 0.127738 0.135069 0.145363 0.183247 0.188490 0.218267 0.239207 0.271005 0.299472 0.305808 0.316882 0.355966 0.368352 0.384184 0.399140 0.418158 0.430354 0.432392 0.446195 0.465699 0.473405 0.481376 0.492837 0.502087 0.513979 0.544309 0.561012 0.573423 0.577403 0.609173 0.612787 0.617313 0.634762 0.637630 0.650035 0.651051 0.652620 0.673371 0.698996 0.699006 0.709763 0.741422 0.758388 0.777252 0.796987 0.816448 0.886748 0.925988 0.952442 0.979480 0.985649 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1.257915 1.400511 1.405906 1.269931 1.455111 1.641587 1.601981 1.306002 1.789822 1.772480 1.614543 1.924808 1.128017 1.767249 1.745540 1.372604 1.707466 1.193842 0.958910 0.890004 1.285948 1.211153 1.184091 1.806378 1.035436 0.879319 1.040644 2.011376 1.283680 2.142464 1.891124 1.360018 1.412558 1.490790 1.978201 1.792947 1.774901 2.017061 1.553406 1.585471 1.769978 2.096674 1.528793 2.295906 1.820972 1.810480 2.127235 1.875028 1.894917 2.551577 2.548048 1.999926 1.999748 2.574386 2.048264 2.590658 2.393259 2.436322 2.260963 2.106656 2.425991 2.458749 2.343805 2.167736 2.745716 2.834263 2.770080 2.754449 2.486303 2.635318 2.489947 3.538300 2.680338 2.572840 3.134384 2.961742 2.268479 2.634078 2.686428 2.156525 2.359546 2.531337 2.473609 2.773341 2.216025 2.311574 2.439024 2.377841 2.714552 2.273867 3.069522 2.604676 3.190895 2.454624 2.985166 2.194546 2.851210 3.213622 3.113071 3.215977 2.586039 2.899600 2.607054 3.129964 2.825511 2.680436 2.874810 3.083581 2.810941 3.101426 3.108967 3.125518 2.967012 3.246575 2.961948 3.256484 3.099919 2.933069 3.377182 3.439643 3.117213 3.300453 3.630816 3.546371 3.485244 3.516727 3.754858 3.473258 3.753958 3.491335 3.810283 3.535542 3.418238 3.459637 3.907352 3.627687 3.730766 4.292318 3.891414 4.489606 4.434016 4.504911 4.753278 4.618693 4.589508 4.511515 4.711309 4.446498 4.459474 4.681912 4.690276 4.739076 4.590069 4.821434 4.723830 4.971367 4.941699 5.116990 5.358559 5.366044 5.401194 5.556199 5.769585 beta 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.921541 -18.916154 -10.049290 -10.047720 -10.037793 -10.005935 -10.001195 -10.000825 -10.000788 -9.998817 -0.974489 -0.968293 -0.776153 -0.695355 -0.678974 -0.638303 -0.588221 -0.546447 -0.530859 -0.487050 -0.461882 -0.438951 -0.409829 -0.399960 -0.393865 -0.375914 -0.357608 -0.355819 -0.343899 -0.319219 -0.310519 -0.306705 -0.277593 -0.274222 -0.225910 -0.200823 -0.076844 -0.026190 0.030313 0.047801 0.070601 0.078134 0.101013 0.112036 0.122694 0.129296 0.135498 0.137060 0.148049 0.190629 0.195265 0.224593 0.242129 0.274691 0.301737 0.312811 0.319884 0.361922 0.373538 0.390920 0.401954 0.419933 0.436763 0.438806 0.456583 0.468656 0.477066 0.498501 0.499848 0.504977 0.520473 0.551468 0.564168 0.579873 0.593278 0.611821 0.616215 0.620349 0.637609 0.647360 0.650895 0.653267 0.654597 0.674139 0.703006 0.704543 0.713778 0.746027 0.762307 0.780484 0.799537 0.819583 0.889860 0.940175 0.956388 0.983242 0.990010 1.021287 1.061528 1.095010 1.126210 1.172396 1.192001 1.195303 1.225814 1.227501 1.232442 1.257318 1.261520 1.284548 1.297409 1.344928 1.445732 1.449892 1.470486 1.517032 1.518489 1.527934 1.597679 1.631634 1.662942 1.673293 1.678495 1.691435 1.713938 1.724182 1.732679 1.733449 1.751963 1.771436 1.788589 1.804888 1.810270 1.851247 1.870519 1.886816 1.919405 1.923144 1.932386 1.965262 2.018595 2.041187 2.070616 2.078178 2.108869 2.115422 2.128969 2.172516 2.183725 2.214671 2.228259 2.232245 2.287747 2.304287 2.313662 2.323145 2.348104 2.413312 2.483846 2.496435 2.576088 2.594605 2.600458 2.621904 2.644400 2.728934 2.765543 2.793176 2.833371 2.843258 2.848098 2.858385 2.879277 2.925838 2.954565 3.022347 3.037927 3.079224 3.144700 3.179397 3.357227 3.411568 3.493605 3.645914 3.755610 28.775561 28.769409 15.763880 15.761655 15.769546 15.766705 15.771127 15.759048 15.767280 15.762145 2.750470 2.802326 1.652620 1.821544 1.688258 1.760450 1.775762 1.547478 1.737239 1.221988 1.855804 1.412098 1.228607 1.369066 1.416140 1.268229 1.495334 1.750174 1.199757 1.563528 1.702137 1.864708 1.930891 1.664517 1.119387 1.696045 1.621257 1.360735 1.697312 1.171925 0.930180 0.896863 1.328822 1.157533 1.133487 1.013447 1.062538 1.611399 1.025714 1.278549 1.931783 2.203625 1.860048 1.367661 1.398699 1.555186 1.958734 1.776200 1.791041 1.943817 1.541134 1.601626 2.139329 1.618523 1.661854 2.265453 1.856923 2.146701 1.917715 1.856440 1.899595 2.627689 2.574330 2.075476 1.975230 2.572179 2.062786 2.564317 2.294301 2.522959 2.105388 2.389779 2.354902 2.451189 2.075282 2.466433 2.720309 2.859446 2.804477 2.758203 2.485770 2.648966 2.490247 3.571763 2.669597 2.585164 3.137749 2.976035 2.264694 2.642377 2.679431 2.148788 2.363796 2.525860 2.909349 2.307392 2.277769 2.438250 2.302518 2.381025 2.712805 2.250119 3.006717 2.604212 3.248465 2.188759 2.992137 2.458514 2.894013 3.239263 3.091545 3.198440 2.535721 2.910605 2.606517 3.120756 2.861820 2.686514 2.818005 3.080465 2.819861 3.091011 3.122466 3.143901 2.966780 3.239751 2.977331 3.272661 3.098969 2.937121 3.341001 3.471797 3.132876 3.289398 3.516263 3.649254 3.486705 3.495647 3.809248 3.477290 3.740300 3.486229 3.810717 3.520442 3.429296 3.461957 3.907994 3.641294 3.734064 4.291436 3.891534 4.486534 4.447553 4.513197 4.736371 4.623205 4.593732 4.512179 4.715761 4.445778 4.674184 4.454329 4.692066 4.745602 4.592472 4.819729 4.723387 4.970838 4.923140 5.148526 5.360733 5.364255 5.401377 5.554400 5.769700 4.557886524579D+02 157.929 30.417 203.167 -16.468 -39.506 76.503 225.080 59.841 276.664 -29.232 -58.472 94.745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C H H H H C H O O C H H H H 13 13 13 13 13 13 1 1 1 1 13 1 17 17 13 1 1 1 1 -0.05115 0.03564 -0.02724 0.04403 -0.02881 0.04815 -0.00284 0.00103 0.00092 -0.00389 0.11929 -0.00997 0.05692 0.02345 -0.00203 -0.00015 0.00104 0.00104 -0.00162 -57.50800 40.06945 -30.61860 49.49405 -32.38493 54.12941 -12.69391 4.60233 4.11819 -17.37794 134.10168 -44.57059 -34.50688 -14.21466 -2.27952 -0.66300 4.65695 4.63665 -7.24629 -20.52028 14.29778 -10.92548 17.66071 -11.55575 19.31472 -4.52950 1.64223 1.46947 -6.20088 47.85081 -15.90389 -12.31291 -5.07214 -0.81339 -0.23657 1.66171 1.65447 -2.58566 -19.18260 13.36573 -10.21326 16.50944 -10.80245 18.05563 -4.23423 1.53517 1.37368 -5.79666 44.73151 -14.86715 -11.51026 -4.74150 -0.76037 -0.22115 1.55339 1.54662 -2.41710 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 0.035890 -0.089603 0.035806 -0.121971 0.036006 -0.126725 0.000820 -0.001101 0.002502 0.014433 -0.341356 -0.021297 -0.321209 -0.129952 -0.001498 -0.001671 -0.001160 -0.001306 -0.000124 0.043068 -0.075198 0.034854 -0.097656 0.028322 -0.101093 0.003106 0.004228 0.000973 -0.010437 -0.281961 0.024760 -0.253751 -0.100053 0.004695 0.002862 0.001918 0.003272 0.011661 -0.078957 0.164800 -0.070661 0.219628 -0.064328 0.227819 -0.003926 -0.003128 -0.003475 -0.003996 0.623318 -0.003463 0.574960 0.230005 -0.003197 -0.001191 -0.000758 -0.001966 -0.011537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 0.004673 0.007848 -0.001236 0.012061 0.002265 0.009224 -0.008747 0.000109 0.002298 -0.003897 0.022019 -0.035055 0.009689 0.004470 -0.001531 0.000884 -0.001022 -0.000992 -0.021188 -0.012390 0.022471 -0.010045 0.030148 -0.010346 0.030867 0.001881 -0.000265 -0.001190 -0.000538 0.088497 0.010818 0.086288 0.034384 0.000207 -0.000221 0.000649 -0.000190 0.004401 -0.035450 0.068448 -0.030302 0.090241 -0.026888 0.094213 -0.001117 -0.002120 -0.001520 0.002197 0.256593 -0.004225 0.232566 0.094144 -0.002093 -0.001238 -0.002211 0.000183 -0.004305 0.0857 0.2547 0.9632 0.9227 -0.3849 0.0197 0.3758 0.8871 -0.268 -0.0894 0.0337 0.0558 -12.001 4.519 7.482 -4.282 1.612 2.67 -4.003 1.507 2.496 1 C 13 -0.5357 0.8267 -0.1718 0.84 0.501 -0.2083 0.0861 0.2559 0.9629 -0.0945 -0.0905 0.185 -12.682 -12.143 24.825 -4.525 -4.333 8.858 -4.23 -4.051 8.281 2 C 13 0.0865 0.2558 0.9628 0.9746 -0.2223 -0.0285 0.2067 0.9408 -0.2685 -0.0796 0.0364 0.0432 -10.684 4.882 5.801 -3.812 1.742 2.07 -3.564 1.629 1.935 3 C 13 0.8285 -0.5553 0.0724 0.5532 0.7914 -0.2602 0.0872 0.2557 0.9628 -0.1274 -0.1189 0.2463 -17.099 -15.955 33.054 -6.101 -5.693 11.794 -5.703 -5.322 11.026 4 C 13 0.0866 0.2552 0.963 -0.6574 0.741 -0.1372 0.7486 0.6212 -0.2319 -0.0724 0.0313 0.0411 -9.713 4.199 5.514 -3.466 1.498 1.968 -3.24 1.401 1.839 5 C 13 0.9609 -0.2767 -0.01 0.2639 0.9261 -0.2697 0.0839 0.2565 0.9629 -0.1297 -0.1259 0.2556 -17.405 -16.895 34.3 -6.211 -6.028 12.239 -5.806 -5.635 11.441 6 C 13 0.7487 0.6213 -0.231 0.0856 0.2549 0.9632 -0.6573 0.7409 -0.1376 -0.007 -0.0041 0.0111 -3.745 -2.163 5.908 -1.336 -0.772 2.108 -1.249 -0.722 1.971 7 H 1 0.0868 0.2558 0.9628 0.9958 -0.0508 -0.0763 0.0294 0.9654 -0.2592 -0.0037 -0.0011 0.0048 -1.982 -0.579 2.561 -0.707 -0.207 0.914 -0.661 -0.193 0.854 8 H 1 0.0862 0.2553 0.963 -0.6242 0.7672 -0.1476 0.7765 0.5883 -0.2255 -0.004 -6.0E-4 0.0046 -2.126 -0.322 2.448 -0.759 -0.115 0.874 -0.709 -0.108 0.817 9 H 1 0.1373 0.9542 -0.2657 0.0847 0.2559 0.963 0.9869 -0.1547 -0.0457 -0.0116 -0.0035 0.0151 -6.194 -1.846 8.04 -2.21 -0.659 2.869 -2.066 -0.616 2.682 10 H 1 0.6643 0.7057 -0.2463 0.7423 -0.6614 0.1071 0.0873 0.2539 0.9633 -0.3508 -0.3482 0.699 -47.07 -46.727 93.797 -16.796 -16.673 33.469 -15.701 -15.586 31.287 11 C 13 0.8723 0.4474 -0.1972 0.0882 0.2528 0.9635 -0.4809 0.8579 -0.181 -0.0417 -0.0036 0.0453 -22.262 -1.91 24.172 -7.943 -0.682 8.625 -7.426 -0.637 8.063 12 H 1 0.8625 0.4646 -0.2003 -0.4981 0.8492 -0.1751 0.0887 0.2508 0.964 -0.336 -0.3074 0.6434 24.315 22.243 -46.558 8.676 7.937 -16.613 8.111 7.419 -15.53 13 O 17 0.909 0.3747 -0.1823 -0.4073 0.8916 -0.1981 0.0883 0.2543 0.9631 -0.135 -0.123 0.258 9.769 8.901 -18.67 3.486 3.176 -6.662 3.259 2.969 -6.228 14 O 17 0.0853 0.2548 0.9632 0.9733 0.1853 -0.1352 -0.213 0.9491 -0.2322 -0.0037 -0.0018 0.0056 -0.501 -0.244 0.745 -0.179 -0.087 0.266 -0.167 -0.081 0.248 15 C 13 0.9804 -0.1938 -0.036 0.0856 0.254 0.9634 0.1776 0.9476 -0.2656 -0.0018 -0.0015 0.0034 -0.981 -0.82 1.801 -0.35 -0.293 0.643 -0.327 -0.274 0.601 16 H 1 -0.111 0.4652 0.8782 0.9613 0.2746 -0.024 -0.2523 0.8415 -0.4776 -0.002 -0.0015 0.0035 -1.073 -0.783 1.856 -0.383 -0.279 0.662 -0.358 -0.261 0.619 17 H 1 0.2834 0.0199 0.9588 0.937 0.207 -0.2812 -0.2041 0.9781 0.04 -0.002 -0.0015 0.0035 -1.077 -0.783 1.86 -0.384 -0.279 0.664 -0.359 -0.261 0.62 18 H 1 (Enter /usr/local/apps/g09/l716.exe) PT3448.600S 2025-02-11T20:02:06.000 -10.00459 -10.00399 -10.00351 -9.99983 -9.99747 -0.97715 -0.97537 -0.77884 -0.69963 -0.68141 -0.64170 -0.59670 -0.54868 -0.53373 -0.48870 -0.46464 -0.44104 -0.41367 -0.40174 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2.16989 2.17610 2.20806 2.22220 2.22303 2.28398 2.29619 2.31045 2.31853 2.34300 2.41046 2.47112 2.48620 2.56869 2.58731 2.59302 2.61800 2.64263 2.72517 2.75119 2.79095 2.82632 2.83733 2.84229 2.84317 2.87534 2.92117 2.93702 3.01541 3.03346 3.07351 3.13641 3.16637 3.35082 3.40601 3.48072 3.64074 3.74820 -18.92154 -18.91615 -10.04929 -10.04772 -10.03779 -10.00593 -10.00120 -10.00082 -10.00079 -9.99882 -0.97449 -0.96829 -0.77615 -0.69535 -0.67897 -0.63830 -0.58822 -0.54645 -0.53086 -0.48705 -0.46188 -0.43895 -0.40983 -0.39996 -0.39387 -0.37591 -0.35761 -0.35582 -0.34390 -0.31922 -0.31052 -0.30671 -0.27759 -0.27422 -0.22591 -0.20082 -0.07684 -0.02619 0.03031 0.04780 0.07060 0.07813 0.10101 0.11204 0.12269 0.12930 0.13550 0.13706 0.14805 0.19063 0.19526 0.22459 0.24213 0.27469 0.30174 0.31281 0.31988 0.36192 0.37354 0.39092 0.40195 0.41993 0.43676 0.43881 0.45658 0.46866 0.47707 0.49850 0.49985 0.50498 0.52047 0.55147 0.56417 0.57987 0.59328 0.61182 0.61621 0.62035 0.63761 0.64736 0.65090 0.65327 0.65460 0.67414 0.70301 0.70454 0.71378 0.74603 0.76231 0.78048 0.79954 0.81958 0.88986 0.94018 0.95639 0.98324 0.99001 1.02129 1.06153 1.09501 1.12621 1.17240 1.19200 1.19530 1.22581 1.22750 1.23244 1.25732 1.26152 1.28455 1.29741 1.34493 1.44573 1.44989 1.47049 1.51703 1.51849 1.52793 1.59768 1.63163 1.66294 1.67329 1.67850 1.69143 1.71394 1.72418 1.73268 1.73345 1.75196 1.77144 1.78859 1.80489 1.81027 1.85125 1.87052 1.88682 1.91940 1.92314 1.93239 1.96526 2.01860 2.04119 2.07062 2.07818 2.10887 2.11542 2.12897 2.17252 2.18373 2.21467 2.22826 2.23224 2.28775 2.30429 2.31366 2.32314 2.34810 2.41331 2.48385 2.49644 2.57609 2.59460 2.60046 2.62190 2.64440 2.72893 2.76554 2.79318 2.83337 2.84326 2.84810 2.85838 2.87928 2.92584 2.95457 3.02235 3.03793 3.07922 3.14470 3.17940 3.35723 3.41157 3.49360 3.64591 3.75561 Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C H H H H C H O O C H H H H 0.025299 -0.051192 -0.051604 0.192684 -0.109969 -0.091470 0.015252 0.009183 0.017573 0.012492 0.043339 0.040107 -0.216580 -0.336283 0.144073 0.053291 0.046741 0.046529 0.210534 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 13 14 15 C C C C C C C O O C 0.025299 -0.035940 -0.042421 0.192684 -0.092397 -0.078978 0.083447 -0.006046 -0.336283 0.290634 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C H H H H C H O O C H H H H -0.146048 0.183244 -0.104721 0.215447 -0.106603 0.266030 -0.008503 0.003308 0.003131 -0.012085 0.584493 -0.029533 0.107233 0.042740 -0.003918 -0.000359 0.004493 0.004525 -0.002874 1.00000 -5.57210925e-01 9.74828750e-01 -2.02955857e-01 1.57929067e+02 3.04167143e+01 2.03167091e+02 -1.64677443e+01 -3.95057039e+01 7.65033979e+01 -0.0009 -0.0005 0.0006 8.2825 11.0964 26.2246 84.3013 111.7229 163.0616 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 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