Gaussian 09 GINC-HCN036 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 RTPSSTPSS SVP FOpt #p SCRF(Solvent=acetonitrile,smd) TPSSTPSS/svp GFINPUT GFPRINT POP=FULL OPT freq=noraman nosymm scf=(maxcyc=400,xqc) 128.0844 -1 1 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:-3.0195,-2.8307,.5417;-1.6019,-2.6683,.2333;-.9981,-1.4166,.1333;-1.733,-.2205,.3328;-3.1066,-.3321,.6417;-3.734,-1.5754,.7538;-.9893,-3.5689,.0833;.0758,-1.3465,-.0894;-3.6834,.5884,.8095;-4.8025,-1.6268,.9968;-3.6429,-4.075,.6302;-3.0817,-5.0226,.5794;-5.009,-4.1947,.9881;-1.106,1.0333,.287;-.9841,1.5859,-1.0211;-.4903,2.5686,-.9182;-.3667,.9469,-1.687;-1.9742,1.7308,-1.5026;-5.0874,-4.0113,1.9481; g09 Output=metoxialcoholbencdespC_n1_1.log nproc=56 MEM=16GB Chk=xmetoxialcoholbencdespC_n1_1 #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 1.4599 1.4599 1.3945 1.3933 1.0995 1.4179 1.0989 1.4124 1.4026 1.3972 1.0991 1.097 1.1025 1.4173 0.9805 1.4253 1.1046 1.1104 1.1105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 114.2245 123.1467 122.6287 122.4057 118.6018 118.9905 121.5395 119.6876 118.7658 117.9225 121.1822 120.8304 121.6367 118.5287 119.8292 122.2613 117.9475 119.7868 122.4408 121.4872 115.4471 107.9723 114.5053 107.3194 112.017 111.8542 108.6204 108.8316 108.1122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.8934 178.5827 179.237 -1.2869 1.198 -179.5654 -178.9316 0.305 6.7361 177.2588 -173.1228 -2.6 0.263 179.2751 -179.2112 -0.1991 0.142 177.2352 -178.879 -1.7857 0.1651 179.3218 -176.9388 2.2178 85.4888 -97.5023 -0.8845 179.8925 179.9696 0.7466 -73.52 97.6276 179.3099 -61.5551 60.0109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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. 0.01358 0.01380 0.01463 0.01653 0.01657 0.01676 0.01751 0.01863 0.01920 0.01959 0.02015 0.02031 0.02045 0.02162 0.09938 0.10432 0.15926 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.21999 0.22029 0.22917 0.23995 0.24964 0.25000 0.25000 0.32550 0.32562 0.33174 0.33405 0.33738 0.33778 0.33801 0.34014 0.35687 0.36171 0.41541 0.41677 0.42186 0.42872 0.44565 0.45191 0.46458 0.46546 0.51294 Linear search 1 2 0.00009841 0.00000001 0.00000001 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 2.75876 2.75873 2.63520 2.63304 2.07775 2.67946 2.07668 2.66899 2.65055 2.64030 2.07706 2.07306 2.08345 2.67828 1.85281 2.69336 2.08747 2.09827 2.09848 1.99359 2.14931 2.14027 2.13638 2.06999 2.07678 2.12126 2.08894 2.07285 2.05814 2.11503 2.10889 2.12296 2.06872 2.09141 2.13386 2.05857 2.09067 2.13700 2.12035 2.01493 1.88447 1.99849 1.87308 1.95506 1.95222 1.89578 1.89947 1.88691 -0.01559 3.11686 3.12827 -0.02246 0.02091 -3.13401 -3.12295 0.00532 0.11757 3.09375 -3.02156 -0.04538 0.00459 3.12894 -3.12783 -0.00348 0.00248 3.09334 -3.12203 -0.03117 0.00288 3.12976 -3.08816 0.03871 1.49206 -1.70174 -0.01544 3.13972 3.14106 0.01303 -1.28317 1.70392 3.12955 -1.07434 1.04739 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 0.00004 0.00004 0.00002 0.00002 -0.00004 -0.00006 -0.00003 -0.00005 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00018 -0.00016 0.00003 0.00005 0.00000 0.00001 0.00000 0.00000 -0.00007 -0.00010 -0.00005 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 0.00004 0.00004 0.00002 0.00002 -0.00004 -0.00006 -0.00003 -0.00005 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00018 -0.00016 0.00003 0.00005 0.00000 0.00001 0.00000 0.00000 -0.00007 -0.00010 -0.00005 2.75875 2.75875 2.63520 2.63305 2.07775 2.67945 2.07668 2.66898 2.65055 2.64029 2.07706 2.07306 2.08346 2.67828 1.85282 2.69336 2.08748 2.09828 2.09849 1.99359 2.14935 2.14025 2.13639 2.07000 2.07676 2.12126 2.08894 2.07286 2.05814 2.11504 2.10888 2.12296 2.06871 2.09142 2.13386 2.05856 2.09068 2.13701 2.12034 2.01493 1.88447 1.99850 1.87307 1.95506 1.95222 1.89576 1.89946 1.88696 -0.01556 3.11689 3.12830 -0.02244 0.02086 -3.13407 -3.12298 0.00528 0.11757 3.09374 -3.02158 -0.04540 0.00458 3.12894 -3.12784 -0.00347 0.00247 3.09335 -3.12205 -0.03117 0.00288 3.12978 -3.08818 0.03872 1.49188 -1.70190 -0.01541 3.13976 3.14106 0.01305 -1.28317 1.70392 3.12948 -1.07444 1.04734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000477 0.000098 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.484042e-09 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 1.4599 1.4599 1.3945 1.3933 1.0995 1.4179 1.0989 1.4124 1.4026 1.3972 1.0991 1.097 1.1025 1.4173 0.9805 1.4253 1.1046 1.1104 1.1105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 114.2245 123.1467 122.6287 122.4057 118.6018 118.9905 121.5395 119.6876 118.7658 117.9225 121.1822 120.8304 121.6367 118.5287 119.8292 122.2613 117.9475 119.7868 122.4408 121.4872 115.4471 107.9723 114.5053 107.3194 112.017 111.8542 108.6204 108.8316 108.1122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.8934 178.5827 179.237 -1.2869 1.198 -179.5654 -178.9316 0.305 6.7361 177.2588 -173.1228 -2.6 0.263 179.2751 -179.2112 -0.1991 0.142 177.2352 -178.879 -1.7857 0.1651 179.3218 -176.9388 2.2178 85.4888 -97.5023 -0.8845 179.8925 179.9696 0.7466 -73.52 97.6276 179.3099 -61.5551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:-3.0195,-2.8307,.5417;-1.6019,-2.6683,.2333;-.9981,-1.4166,.1333;-1.733,-.2205,.3328;-3.1066,-.3321,.6417;-3.734,-1.5754,.7538;-.9893,-3.5689,.0833;.0758,-1.3465,-.0894;-3.6834,.5884,.8095;-4.8025,-1.6268,.9968;-3.6429,-4.075,.6302;-3.0817,-5.0226,.5794;-5.009,-4.1947,.9881;-1.106,1.0333,.287;-.9841,1.5859,-1.0211;-.4903,2.5686,-.9182;-.3667,.9469,-1.687;-1.9742,1.7308,-1.5026;-5.0874,-4.0113,1.9481; 0.000000 1.459873 0.000000 2.500566 1.393343 0.000000 2.917497 2.453308 1.417908 0.000000 2.502160 2.808775 2.425034 1.412367 0.000000 1.459857 2.451802 2.809922 2.452969 1.397184 0.000000 2.208377 1.099496 2.152971 3.439079 3.907996 3.457904 0.000000 3.490270 2.160036 1.098931 2.172050 3.419286 3.908696 2.470510 0.000000 3.493266 3.907826 3.418816 2.164648 1.099132 2.165172 5.006925 4.322437 0.000000 2.199031 3.451385 3.906900 3.441003 2.162963 1.097016 4.375768 5.005638 2.488910 0.000000 1.394488 2.510396 3.782740 4.311934 3.781121 2.504217 2.756240 4.668074 4.666991 2.733613 0.000000 2.193079 2.802202 4.188538 4.993946 4.690991 3.512642 2.595643 4.891878 5.647856 3.829741 1.102515 0.000000 2.453134 3.808983 4.953423 5.191880 4.319578 2.922489 4.167555 5.926919 4.966605 2.576193 1.417287 2.137066 0.000000 4.319372 3.735064 2.457072 1.402611 2.447982 3.732269 4.608239 2.683630 2.667181 4.609142 5.713838 6.376723 6.561773 0.000000 5.107983 4.478071 3.216747 2.378456 3.308911 4.550436 5.271796 3.254275 3.410656 5.382744 6.468483 7.115716 7.324759 1.425265 0.000000 6.138509 5.476056 4.152767 3.299835 4.206299 5.521858 6.238755 4.041775 4.135506 6.313835 7.514925 8.159968 8.354381 2.046707 1.104641 0.000000 5.125883 4.275820 3.049254 2.703568 3.816563 4.864016 4.890216 2.829811 4.166756 5.788225 6.428223 6.938481 7.425860 2.109695 1.110357 1.798997 0.000000 5.106777 4.743843 3.678978 2.689706 3.183713 4.372609 5.618939 3.958474 3.093922 5.051744 6.406287 7.153308 7.108128 2.107805 1.110469 1.801467 1.797964 0.000000 2.765537 4.110181 5.171962 5.313320 4.377995 3.031741 4.524170 6.157220 4.942164 2.583014 1.956415 2.630404 0.980467 6.637694 7.548655 8.523220 7.751332 7.387250 0.000000 4.0735496 0.6617467 0.5923704 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:-3.0195,-2.8307,.5417;-1.6019,-2.6683,.2333;-.9981,-1.4166,.1333;-1.733,-.2205,.3328;-3.1066,-.3321,.6417;-3.734,-1.5754,.7538;-.9893,-3.5689,.0833;.0758,-1.3465,-.0894;-3.6834,.5884,.8095;-4.8025,-1.6268,.9968;-3.6429,-4.075,.6302;-3.0817,-5.0226,.5794;-5.009,-4.1947,.9881;-1.106,1.0333,.287;-.9841,1.5859,-1.0211;-.4903,2.5686,-.9182;-.3667,.9469,-1.687;-1.9742,1.7308,-1.5026;-5.0874,-4.0113,1.9481; 0.000000 1.459873 0.000000 2.500566 1.393343 0.000000 2.917497 2.453308 1.417908 0.000000 2.502160 2.808775 2.425034 1.412367 0.000000 1.459857 2.451802 2.809922 2.452969 1.397184 0.000000 2.208377 1.099496 2.152971 3.439079 3.907996 3.457904 0.000000 3.490270 2.160036 1.098931 2.172050 3.419286 3.908696 2.470510 0.000000 3.493266 3.907826 3.418816 2.164648 1.099132 2.165172 5.006925 4.322437 0.000000 2.199031 3.451385 3.906900 3.441003 2.162963 1.097016 4.375768 5.005638 2.488910 0.000000 1.394488 2.510396 3.782740 4.311934 3.781121 2.504217 2.756240 4.668074 4.666991 2.733613 0.000000 2.193079 2.802202 4.188538 4.993946 4.690991 3.512642 2.595643 4.891878 5.647856 3.829741 1.102515 0.000000 2.453134 3.808983 4.953423 5.191880 4.319578 2.922489 4.167555 5.926919 4.966605 2.576193 1.417287 2.137066 0.000000 4.319372 3.735064 2.457072 1.402611 2.447982 3.732269 4.608239 2.683630 2.667181 4.609142 5.713838 6.376723 6.561773 0.000000 5.107983 4.478071 3.216747 2.378456 3.308911 4.550436 5.271796 3.254275 3.410656 5.382744 6.468483 7.115716 7.324759 1.425265 0.000000 6.138509 5.476056 4.152767 3.299835 4.206299 5.521858 6.238755 4.041775 4.135506 6.313835 7.514925 8.159968 8.354381 2.046707 1.104641 0.000000 5.125883 4.275820 3.049254 2.703568 3.816563 4.864016 4.890216 2.829811 4.166756 5.788225 6.428223 6.938481 7.425860 2.109695 1.110357 1.798997 0.000000 5.106777 4.743843 3.678978 2.689706 3.183713 4.372609 5.618939 3.958474 3.093922 5.051744 6.406287 7.153308 7.108128 2.107805 1.110469 1.801467 1.797964 0.000000 2.765537 4.110181 5.171962 5.313320 4.377995 3.031741 4.524170 6.157220 4.942164 2.583014 1.956415 2.630404 0.980467 6.637694 7.548655 8.523220 7.751332 7.387250 0.000000 4.0735496 0.6617467 0.5923704 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 1202 NPtTot= 152950 NUsed= 161624 NTot= 161656 NSgBfM= 194 194 194 194 194 NAtAll= 19 19. 1 Closed 1 1 1 -460.288352812886 -460.362860512286 -0.074507699401 -460.485757437059 -0.122896924772 -460.488307763321 -0.002550326263 -460.491969368307 -0.003661604986 -460.492235482313 -0.000266114007 -460.492266705210 -0.000031222897 -460.492268702943 -0.000001997733 -460.492268785049 -0.000000082106 -460.492268794943 -0.000000009894 -460.492268795720 -0.000000000777 -460.492268795807 -0.000000000086 -460.492268795813 -0.000000000006 -460.492268796 13 0.7057e-08 2.0103 4.558095608161e+02 -2.053861424711e+03 6.536438252218e+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. 161440 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=188822425. IEnd= 305789 IEndB= 305789 NGot= 2147483648 MDV= 1964627087 LenX= 1964627087 LenY= 1964588621 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. 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 -18.873887 -18.857224 -10.030269 -9.994391 -9.971243 -9.970658 -9.965125 -9.963845 -9.961014 -9.956154 -0.928032 -0.892158 -0.733957 -0.652842 -0.640447 -0.604234 -0.539124 -0.512074 -0.481989 -0.441404 -0.416575 -0.397691 -0.383436 -0.374842 -0.357736 -0.346268 -0.339817 -0.315721 -0.301243 -0.292284 -0.264745 -0.262236 -0.204754 -0.199496 -0.196601 -0.192420 -0.078322 -0.000036 0.040792 0.074272 0.079920 0.091748 0.104776 0.123576 0.127472 0.133038 0.147265 0.158600 0.165084 0.176606 0.214074 0.240511 0.272980 0.300911 0.318163 0.343856 0.347551 0.376820 0.394101 0.411304 0.418183 0.433456 0.452885 0.471943 0.475617 0.490510 0.503286 0.509260 0.529206 0.537442 0.543654 0.566627 0.576684 0.599948 0.619588 0.627312 0.642118 0.645844 0.654699 0.661804 0.667023 0.668983 0.679484 0.692451 0.713970 0.722210 0.731532 0.764357 0.775909 0.792903 0.822704 0.849509 0.874650 0.919875 0.950739 0.966643 1.020158 1.041242 1.075879 1.130909 1.156833 1.184948 1.208146 1.225704 1.243383 1.253722 1.268893 1.287564 1.313400 1.329839 1.334080 1.370180 1.389353 1.493935 1.505808 1.527449 1.532415 1.570319 1.592295 1.660778 1.687088 1.690725 1.714342 1.727460 1.746849 1.758200 1.760771 1.768447 1.777367 1.789329 1.809566 1.830073 1.840837 1.871812 1.891778 1.902425 1.913858 1.962057 1.982218 2.000026 2.009672 2.037304 2.075162 2.104258 2.128949 2.137304 2.156644 2.187063 2.211695 2.215778 2.258621 2.280851 2.304571 2.320791 2.342317 2.355009 2.359402 2.412506 2.508198 2.538422 2.569547 2.602786 2.619237 2.636128 2.640168 2.748014 2.783487 2.794191 2.820087 2.839448 2.880490 2.888693 2.947332 2.986296 3.002581 3.047781 3.077142 3.141115 3.168543 3.253482 3.280436 3.418415 3.441076 3.647869 3.736476 28.771967 28.777538 15.763277 15.763588 15.765623 15.765477 15.771664 15.763621 15.764868 15.765439 2.721274 2.776426 1.627926 1.768401 1.674056 1.717076 1.810831 1.445796 1.585438 1.376945 1.728398 1.273719 1.348761 1.269851 1.303090 1.431514 1.212600 1.512031 1.654057 1.400501 1.700002 1.554670 2.012996 1.746286 1.557710 1.608071 1.413291 1.320544 1.514855 0.969218 0.953397 0.982630 0.817395 0.859164 1.859415 0.891464 0.972288 1.103895 1.514503 1.131875 1.989114 2.266903 2.013924 1.273962 1.366260 1.562632 1.813887 1.788561 1.932277 1.920420 1.395380 1.533157 1.693696 2.353333 2.089930 1.926356 1.811467 1.861816 2.312255 1.859620 1.914272 2.180594 2.056069 2.254776 2.427448 2.422904 2.401378 2.445663 2.224860 2.225010 2.065131 2.436504 2.381036 2.531050 2.551822 2.233485 2.510018 3.204721 2.879146 2.793344 2.430617 2.548413 2.456196 3.049530 2.997530 2.582661 2.523119 2.791022 2.683011 3.097696 2.565806 2.545312 2.475997 2.359944 2.421777 2.220070 2.379986 2.378662 2.429279 3.013487 2.611897 3.038123 2.623918 2.546314 2.962939 2.920247 2.309233 3.052827 3.255664 2.870241 2.677947 2.791647 2.927887 2.541405 2.712301 3.058380 2.711390 2.881525 2.818129 3.009195 2.853719 2.999439 3.047777 3.127482 3.006029 3.087528 3.143486 3.115435 2.992992 3.105644 3.165271 3.395815 3.244305 3.163772 3.378157 3.578209 3.484478 3.547153 3.715662 3.926893 3.544123 3.544074 3.846732 3.420412 3.454010 3.675048 3.683805 3.556926 4.081163 3.944138 4.325107 3.980109 4.334994 4.707470 4.537689 4.610565 4.575276 4.533612 4.522637 4.613640 4.669990 4.600426 4.609372 4.637536 4.746311 4.760776 4.698879 4.892884 4.913430 5.108851 5.138763 5.378230 5.225399 5.480547 5.735762 4.558095608161D+02 (Enter /usr/local/apps/g09/l716.exe) PT998.900S 2025-02-11T17:06:55.000 -9.97066 -9.96512 -9.96384 -9.96101 -9.95615 -0.92803 -0.89216 -0.73396 -0.65284 -0.64045 -0.60423 -0.53912 -0.51207 -0.48199 -0.44140 -0.41658 -0.39769 -0.38344 -0.37484 -0.35774 -0.34627 -0.33982 -0.31572 -0.30124 -0.29228 -0.26475 -0.26224 -0.20475 -0.19950 -0.19660 -0.19242 -0.07832 -0.00004 0.04079 0.07427 0.07992 0.09175 0.10478 0.12358 0.12747 0.13304 0.14726 0.15860 0.16508 0.17661 0.21407 0.24051 0.27298 0.30091 0.31816 0.34386 0.34755 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H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 H 1S 2S 3PX 3PY 3PZ 13 O 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 O 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 1 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3PX|3PY|3PZ|13 O 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 O 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ 1.98696 0.92354 0.17554 0.72779 0.75505 0.59590 0.19036 0.12180 0.40987 0.00305 0.00617 0.01265 0.01141 0.01139 1.98655 0.89717 0.36324 0.71545 0.72691 0.64378 0.19830 0.10825 0.47862 0.00240 0.00452 0.00439 0.00956 0.01160 1.98671 0.90692 0.37101 0.72116 0.75904 0.59963 0.08815 0.16386 0.43237 0.00227 0.00232 0.01052 0.01138 0.00945 1.98629 0.90632 0.10751 0.72772 0.63519 0.71328 0.19405 0.14342 0.46375 0.00502 0.00685 0.00980 0.02202 0.02170 1.98672 0.90789 0.37297 0.73593 0.74339 0.59862 0.19174 0.04876 0.43174 0.00291 0.00741 0.00508 0.01045 0.01036 1.98656 0.89363 0.37291 0.71146 0.72954 0.64760 0.12114 0.19002 0.49055 0.00217 0.00227 0.00655 0.01170 0.00924 0.76980 0.24087 0.00640 0.00988 0.00563 0.76939 0.23327 0.01306 0.00353 0.00512 0.76984 0.23736 0.00629 0.01049 0.00492 0.76764 0.25771 0.01260 0.00349 0.00608 1.98619 0.87329 0.28831 0.57887 0.71540 0.76533 0.12684 0.18289 0.59858 0.00451 0.00899 0.00429 0.01664 0.01909 0.76457 0.26241 0.00512 0.00966 0.00744 1.98907 1.08402 0.66359 0.88914 1.11401 0.85707 0.54072 0.74879 0.43755 0.00526 0.00215 0.00085 0.00297 0.00172 1.98886 1.08806 0.68973 1.08172 0.89834 0.89077 0.68541 0.51538 0.53996 0.00501 0.00211 0.00355 0.00219 0.00281 1.98611 0.91463 0.10925 0.72930 0.70816 0.59943 0.29042 0.26372 0.16079 0.01421 0.01467 0.01231 0.00573 0.00668 0.75871 0.19326 0.00660 0.01150 0.00244 0.76030 0.21107 0.00761 0.00693 0.00648 0.76067 0.21477 0.01157 0.00455 0.00484 0.68515 0.07175 0.01376 0.01918 0.03165 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 0.068532 -0.150745 -0.064788 0.057092 -0.053942 -0.175356 -0.032587 -0.024367 -0.028904 -0.047526 -0.169201 -0.049197 -0.336917 -0.393888 0.184592 0.027481 0.007609 0.003605 0.178508 -1.00000 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 0.068532 -0.183332 -0.089156 0.057092 -0.082846 -0.222882 -0.218398 -0.158409 -0.393888 0.223287 -1.00000 5.62100002e+00 4.43490886e+00 -8.48835794e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 14.2872 11.2724 -2.1575 18.3261 -111.7751 -101.1527 -62.5352 -42.4634 0.5616 -1.2921 -19.9541 -9.3317 29.2859 -42.4634 0.5616 -1.2921 660.0401 427.5565 -55.9409 314.0231 264.5671 -8.3570 145.3929 86.8361 -23.8072 7.2797 -3929.4070 -2918.2733 -232.1082 -1773.3874 178.2357 -1666.0457 237.5135 231.8076 206.2204 -1589.3422 -483.3511 -398.6720 29.8052 71.5546 -286.7321 0 -460.4922688 7.057E-9 1.812E-5 -14.8354042,-6.9379155,21.7733197,-31.5704867,0.4175117,-0.9606754 C01 [X(C8H9O2)] 0.9034097 1.7367841 -0.2302642 0.000013083 -0.000009747 -0.000010180 -0.000011937 -0.000005081 -0.000030290 0.000000300 0.000001177 -0.000027151 0.000007959 -0.000007791 0.000001370 0.000010995 -0.000004288 0.000027932 0.000003937 0.000006667 0.000021642 -0.000009320 -0.000002774 -0.000054337 -0.000005209 -0.000006518 -0.000045219 0.000018914 -0.000001946 0.000046175 0.000013353 -0.000002166 0.000037379 -0.000006769 0.000001766 -0.000010872 -0.000007891 -0.000004285 -0.000034257 0.000003123 -0.000000280 0.000007639 0.000006918 -0.000006170 0.000006858 -0.000011768 0.000005514 0.000006496 -0.000003970 0.000008902 0.000013964 -0.000019595 0.000015775 -0.000006494 -0.000023122 0.000022267 0.000031991 0.000021000 -0.000011022 0.000017357 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:-3.0195,-2.8307,.5417;-1.6019,-2.6683,.2333;-.9981,-1.4166,.1333;-1.733,-.2205,.3328;-3.1066,-.3321,.6417;-3.734,-1.5754,.7538;-.9893,-3.5689,.0833;.0758,-1.3465,-.0894;-3.6834,.5884,.8095;-4.8025,-1.6268,.9968;-3.6429,-4.075,.6302;-3.0817,-5.0226,.5794;-5.009,-4.1947,.9881;-1.106,1.0333,.287;-.9841,1.5859,-1.0211;-.4903,2.5686,-.9182;-.3667,.9469,-1.687;-1.9742,1.7308,-1.5026;-5.0874,-4.0113,1.9481; Gaussian 09 GINC-HCN036 AMRJ.CORREO.UGR.ES opt freq AM64L-G09RevB.01 RTPSSTPSS SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RTPSSTPSS/SVP Freq 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:-3.0195,-2.8307,.5417;-1.6019,-2.6683,.2333;-.9981,-1.4166,.1333;-1.733,-.2205,.3328;-3.1066,-.3321,.6417;-3.734,-1.5754,.7538;-.9893,-3.5689,.0833;.0758,-1.3465,-.0894;-3.6834,.5884,.8095;-4.8025,-1.6268,.9968;-3.6429,-4.075,.6302;-3.0817,-5.0226,.5794;-5.009,-4.1947,.9881;-1.106,1.0333,.287;-.9841,1.5859,-1.0211;-.4903,2.5686,-.9182;-.3667,.9469,-1.687;-1.9742,1.7308,-1.5026;-5.0874,-4.0113,1.9481; opt freq Redundant internal coordinates taken from checkpoint file: -1 1 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 -3.019518 -1.601864 -0.998064 -1.733 -3.106645 -3.733999 -0.98929 0.075794 -3.683391 -4.802529 -3.642904 -3.08169 -5.009016 -1.10601 -0.98406 -0.490293 -0.366665 -1.974175 -5.087443 -2.830706 -2.668303 -1.41657 -0.220526 -0.332067 -1.575444 -3.568943 -1.34651 0.588419 -1.626785 -4.07495 -5.022578 -4.194675 1.03331 1.585875 2.568649 0.946884 1.73083 -4.011287 0.541656 0.233255 0.133276 0.332803 0.641733 0.753825 0.083279 -0.089366 0.809545 0.996829 0.630226 0.579434 0.988144 0.287019 -1.021102 -0.918235 -1.68699 -1.502561 1.948109 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 1.4599 1.4599 1.3945 1.3933 1.0995 1.4179 1.0989 1.4124 1.4026 1.3972 1.0991 1.097 1.1025 1.4173 0.9805 1.4253 1.1046 1.1104 1.1105 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 18 114.2245 123.1467 122.6287 122.4057 118.6018 118.9905 121.5395 119.6876 118.7658 117.9225 121.1822 120.8304 121.6367 118.5287 119.8292 122.2613 117.9475 119.7868 122.4408 121.4872 115.4471 107.9723 114.5053 107.3194 112.017 111.8542 108.6204 108.8316 108.1122 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 -0.8934 178.5827 179.237 -1.2869 1.198 -179.5654 -178.9316 0.305 6.7361 177.2588 -173.1228 -2.6 0.263 179.2751 -179.2112 -0.1991 0.142 177.2352 -178.879 -1.7857 0.1651 179.3218 -176.9388 2.2178 85.4888 -97.5023 -0.8845 179.8925 179.9696 0.7466 -73.52 97.6276 179.3099 -61.5551 60.0109 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. 0.00253 0.00337 0.00460 0.00789 0.00948 0.01352 0.01591 0.01715 0.02020 0.02037 0.02464 0.02574 0.02826 0.03039 0.08495 0.08622 0.09990 0.10273 0.10672 0.11144 0.11817 0.12389 0.14889 0.15943 0.17051 0.17135 0.17714 0.18029 0.18530 0.19635 0.20373 0.20868 0.29187 0.30743 0.31177 0.31256 0.32769 0.32839 0.33830 0.34022 0.34136 0.34642 0.34677 0.35111 0.36081 0.37343 0.40864 0.42021 0.44928 0.47445 0.49535 Angle between quadratic step and forces= 67.10 degrees. 1 2 0.00023906 0.00000005 0.00000004 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 2.75876 2.75873 2.63520 2.63304 2.07775 2.67946 2.07668 2.66899 2.65055 2.64030 2.07706 2.07306 2.08345 2.67828 1.85281 2.69336 2.08747 2.09827 2.09848 1.99359 2.14931 2.14027 2.13638 2.06999 2.07678 2.12126 2.08894 2.07285 2.05814 2.11503 2.10889 2.12296 2.06872 2.09141 2.13386 2.05857 2.09067 2.13700 2.12035 2.01493 1.88447 1.99849 1.87308 1.95506 1.95222 1.89578 1.89947 1.88691 -0.01559 3.11686 3.12827 -0.02246 0.02091 -3.13401 -3.12295 0.00532 0.11757 3.09375 -3.02156 -0.04538 0.00459 3.12894 -3.12783 -0.00348 0.00248 3.09334 -3.12203 -0.03117 0.00288 3.12976 -3.08816 0.03871 1.49206 -1.70174 -0.01544 3.13972 3.14106 0.01303 -1.28317 1.70392 3.12955 -1.07434 1.04739 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 -0.00002 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00005 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00003 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00006 0.00007 0.00006 0.00006 0.00005 -0.00006 -0.00009 -0.00006 -0.00008 -0.00007 0.00006 -0.00008 0.00005 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00005 0.00002 0.00005 -0.00049 -0.00049 0.00002 0.00005 -0.00001 0.00002 -0.00006 0.00007 -0.00005 -0.00008 -0.00002 -0.00002 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00005 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00003 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00006 0.00007 0.00006 0.00006 0.00005 -0.00006 -0.00009 -0.00006 -0.00008 -0.00007 0.00006 -0.00008 0.00005 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00005 0.00002 0.00005 -0.00049 -0.00049 0.00002 0.00005 -0.00001 0.00002 -0.00006 0.00007 -0.00005 -0.00008 -0.00002 2.75874 2.75876 2.63520 2.63305 2.07775 2.67945 2.07668 2.66899 2.65055 2.64029 2.07706 2.07306 2.08345 2.67828 1.85282 2.69337 2.08748 2.09827 2.09849 1.99359 2.14937 2.14023 2.13639 2.07001 2.07675 2.12126 2.08892 2.07288 2.05814 2.11507 2.10884 2.12296 2.06870 2.09143 2.13386 2.05855 2.09070 2.13703 2.12034 2.01492 1.88447 1.99851 1.87307 1.95507 1.95221 1.89576 1.89946 1.88697 -0.01552 3.11692 3.12834 -0.02241 0.02084 -3.13410 -3.12300 0.00524 0.11750 3.09381 -3.02164 -0.04533 0.00456 3.12892 -3.12785 -0.00349 0.00246 3.09332 -3.12205 -0.03119 0.00290 3.12981 -3.08815 0.03876 1.49157 -1.70222 -0.01541 3.13977 3.14105 0.01305 -1.28323 1.70399 3.12950 -1.07442 1.04737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001062 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.843137e-09 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 1.4599 1.4599 1.3945 1.3933 1.0995 1.4179 1.0989 1.4124 1.4026 1.3972 1.0991 1.097 1.1025 1.4173 0.9805 1.4253 1.1046 1.1104 1.1105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 114.2245 123.1467 122.6287 122.4057 118.6018 118.9905 121.5395 119.6876 118.7658 117.9225 121.1822 120.8304 121.6367 118.5287 119.8292 122.2613 117.9475 119.7868 122.4408 121.4872 115.4471 107.9723 114.5053 107.3194 112.017 111.8542 108.6204 108.8316 108.1122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.8934 178.5827 179.237 -1.2869 1.198 -179.5654 -178.9316 0.305 6.7361 177.2588 -173.1228 -2.6 0.263 179.2751 -179.2112 -0.1991 0.142 177.2352 -178.879 -1.7857 0.1651 179.3218 -176.9388 2.2178 85.4888 -97.5023 -0.8845 179.8925 179.9696 0.7466 -73.52 97.6276 179.3099 -61.5551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1.459873 0.000000 2.500566 1.393343 0.000000 2.917497 2.453308 1.417908 0.000000 2.502160 2.808775 2.425034 1.412367 0.000000 1.459857 2.451802 2.809922 2.452969 1.397184 0.000000 2.208377 1.099496 2.152971 3.439079 3.907996 3.457904 0.000000 3.490270 2.160036 1.098931 2.172050 3.419286 3.908696 2.470510 0.000000 3.493266 3.907826 3.418816 2.164648 1.099132 2.165172 5.006925 4.322437 0.000000 2.199031 3.451385 3.906900 3.441003 2.162963 1.097016 4.375768 5.005638 2.488910 0.000000 1.394488 2.510396 3.782740 4.311934 3.781121 2.504217 2.756240 4.668074 4.666991 2.733613 0.000000 2.193079 2.802202 4.188538 4.993946 4.690991 3.512642 2.595643 4.891878 5.647856 3.829741 1.102515 0.000000 2.453134 3.808983 4.953423 5.191880 4.319578 2.922489 4.167555 5.926919 4.966605 2.576193 1.417287 2.137066 0.000000 4.319372 3.735064 2.457072 1.402611 2.447982 3.732269 4.608239 2.683630 2.667181 4.609142 5.713838 6.376723 6.561773 0.000000 5.107983 4.478071 3.216747 2.378456 3.308911 4.550436 5.271796 3.254275 3.410656 5.382744 6.468483 7.115716 7.324759 1.425265 0.000000 6.138509 5.476056 4.152767 3.299835 4.206299 5.521858 6.238755 4.041775 4.135506 6.313835 7.514925 8.159968 8.354381 2.046707 1.104641 0.000000 5.125883 4.275820 3.049254 2.703568 3.816563 4.864016 4.890216 2.829811 4.166756 5.788225 6.428223 6.938481 7.425860 2.109695 1.110357 1.798997 0.000000 5.106777 4.743843 3.678978 2.689706 3.183713 4.372609 5.618939 3.958474 3.093922 5.051744 6.406287 7.153308 7.108128 2.107805 1.110469 1.801467 1.797964 0.000000 2.765537 4.110181 5.171962 5.313320 4.377995 3.031741 4.524170 6.157220 4.942164 2.583014 1.956415 2.630404 0.980467 6.637694 7.548655 8.523220 7.751332 7.387250 0.000000 4.0735496 0.6617467 0.5923704 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= 1202 NPtTot= 152950 NUsed= 161624 NTot= 161656 NSgBfM= 194 194 194 194 194 NAtAll= 19 19. 1 Closed 1 1 1 -460.492268795816 -460.492268796 1 0.3720e-08 2.0103 4.558095623825e+02 -2.053861426414e+03 6.536438253583e+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. 161440 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=188822425. IEnd= 305789 IEndB= 305789 NGot= 2147483648 MDV= 1964627087 LenX= 1964627087 LenY= 1964588621 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. 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: Closed 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=183431301. 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= 9.13D-15 1.67D-09 XBig12= 4.86D+02 1.88D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.13D-15 1.67D-09 XBig12= 1.13D+02 1.57D+00. 57 vectors produced by pass 2 Test12= 9.13D-15 1.67D-09 XBig12= 1.04D+00 1.17D-01. 57 vectors produced by pass 3 Test12= 9.13D-15 1.67D-09 XBig12= 1.55D-03 3.62D-03. 55 vectors produced by pass 4 Test12= 9.13D-15 1.67D-09 XBig12= 5.11D-07 7.01D-05. 20 vectors produced by pass 5 Test12= 9.13D-15 1.67D-09 XBig12= 2.03D-10 1.26D-06. 3 vectors produced by pass 6 Test12= 9.13D-15 1.67D-09 XBig12= 5.03D-14 1.74D-08. 1 vectors produced by pass 7 Test12= 9.13D-15 1.67D-09 XBig12= 1.23D-16 1.68D-09. Inverted reduced A of dimension 307 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.72 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 -18.873887 -18.857224 -10.030269 -9.994391 -9.971243 -9.970658 -9.965124 -9.963845 -9.961014 -9.956154 -0.928032 -0.892158 -0.733957 -0.652842 -0.640447 -0.604234 -0.539124 -0.512074 -0.481989 -0.441404 -0.416575 -0.397691 -0.383436 -0.374842 -0.357736 -0.346268 -0.339817 -0.315721 -0.301243 -0.292284 -0.264745 -0.262236 -0.204754 -0.199496 -0.196601 -0.192420 -0.078322 -0.000036 0.040792 0.074272 0.079920 0.091748 0.104776 0.123576 0.127472 0.133038 0.147265 0.158600 0.165084 0.176606 0.214074 0.240511 0.272980 0.300911 0.318163 0.343856 0.347551 0.376820 0.394101 0.411304 0.418183 0.433456 0.452885 0.471943 0.475617 0.490510 0.503286 0.509260 0.529206 0.537442 0.543654 0.566627 0.576684 0.599948 0.619588 0.627312 0.642118 0.645844 0.654699 0.661804 0.667023 0.668983 0.679484 0.692451 0.713970 0.722210 0.731532 0.764357 0.775909 0.792903 0.822704 0.849509 0.874650 0.919875 0.950739 0.966643 1.020158 1.041242 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1.269852 1.303090 1.431514 1.212600 1.512030 1.654058 1.400501 1.700005 1.554668 2.012996 1.746296 1.557703 1.608067 1.413291 1.320544 1.514854 0.969217 0.953397 0.982630 0.817395 0.859164 1.859415 0.891464 0.972288 1.103895 1.514503 1.131875 1.989114 2.266903 2.013924 1.273962 1.366260 1.562633 1.813887 1.788561 1.932277 1.920420 1.395381 1.533157 1.693696 2.353333 2.089930 1.926356 1.811467 1.861816 2.312255 1.859620 1.914272 2.180594 2.056069 2.254776 2.427448 2.422904 2.401378 2.445663 2.224860 2.225009 2.065131 2.436505 2.381037 2.531050 2.551822 2.233485 2.510018 3.204721 2.879146 2.793344 2.430617 2.548413 2.456196 3.049530 2.997530 2.582662 2.523119 2.791022 2.683011 3.097696 2.565806 2.545312 2.475997 2.359944 2.421777 2.220070 2.379985 2.378662 2.429280 3.013487 2.611896 3.038122 2.623918 2.546315 2.962939 2.920247 2.309233 3.052826 3.255664 2.870241 2.677946 2.791647 2.927887 2.541405 2.712301 3.058380 2.711390 2.881525 2.818129 3.009195 2.853719 2.999439 3.047777 3.127482 3.006029 3.087528 3.143486 3.115435 2.992992 3.105644 3.165271 3.395815 3.244305 3.163772 3.378157 3.578209 3.484478 3.547153 3.715662 3.926893 3.544123 3.544074 3.846732 3.420412 3.454010 3.675048 3.683804 3.556926 4.081163 3.944138 4.325107 3.980109 4.334994 4.707471 4.537689 4.610565 4.575276 4.533612 4.522637 4.613640 4.669990 4.600426 4.609372 4.637535 4.746311 4.760776 4.698879 4.892884 4.913430 5.108851 5.138763 5.378230 5.225399 5.480547 5.735762 4.558095623825D+02 167.362 36.966 227.200 -28.480 -15.482 84.598 230.461 70.620 325.902 -33.680 -11.209 100.913 (Enter /usr/local/apps/g09/l716.exe) PT2207.600S 2025-02-11T17:07:37.000 -9.97066 -9.96512 -9.96384 -9.96101 -9.95615 -0.92803 -0.89216 -0.73396 -0.65284 -0.64045 -0.60423 -0.53912 -0.51207 -0.48199 -0.44140 -0.41658 -0.39769 -0.38344 -0.37484 -0.35774 -0.34627 -0.33982 -0.31572 -0.30124 -0.29228 -0.26475 -0.26224 -0.20475 -0.19950 -0.19660 -0.19242 -0.07832 -0.00004 0.04079 0.07427 0.07992 0.09175 0.10478 0.12358 0.12747 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0.03729 0.01368 0.18024 0.04015 -0.05933 -0.01745 -0.00541 0.00156 0.02092 -0.08058 0.07336 -0.00028 0.00405 0.07487 0.00236 0.02702 -0.04027 0.03427 -0.02634 -0.03989 0.00834 0.05038 0.06332 0.02961 0.03999 0.02074 -0.00613 0.02393 0.01474 0.12890 -0.12539 0.06765 -0.03044 -0.11176 0.21698 0.24412 0.33772 -0.66649 -0.73843 0.33058 0.02508 -0.00790 -0.02033 0.03734 -0.02939 0.10475 -0.03803 0.05832 -0.06762 -0.00190 -0.02906 -0.02912 0.00274 0.02780 -0.00229 -0.05072 -0.00057 -0.00940 0.01776 -0.01957 0.02373 0.03277 -0.09559 -0.12647 -0.05824 0.03728 -0.08220 -0.10401 -0.09117 0.15283 -0.07286 0.31015 0.05827 -1.02519 1 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 H 1S 2S 3PX 3PY 3PZ 13 O 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 O 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 1 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3PX|3PY|3PZ|13 O 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 O 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ 1.98696 0.92354 0.17554 0.72779 0.75505 0.59590 0.19036 0.12180 0.40987 0.00305 0.00617 0.01265 0.01141 0.01139 1.98655 0.89717 0.36324 0.71545 0.72691 0.64378 0.19830 0.10825 0.47862 0.00240 0.00452 0.00439 0.00956 0.01160 1.98671 0.90692 0.37101 0.72116 0.75904 0.59963 0.08815 0.16386 0.43237 0.00227 0.00232 0.01052 0.01138 0.00945 1.98629 0.90632 0.10751 0.72772 0.63519 0.71328 0.19405 0.14342 0.46375 0.00502 0.00685 0.00980 0.02202 0.02170 1.98672 0.90789 0.37297 0.73593 0.74339 0.59862 0.19174 0.04876 0.43174 0.00291 0.00741 0.00508 0.01045 0.01036 1.98656 0.89363 0.37291 0.71146 0.72954 0.64760 0.12114 0.19002 0.49055 0.00217 0.00227 0.00655 0.01170 0.00924 0.76980 0.24087 0.00640 0.00988 0.00563 0.76939 0.23327 0.01306 0.00353 0.00512 0.76984 0.23736 0.00629 0.01049 0.00492 0.76764 0.25771 0.01260 0.00349 0.00608 1.98619 0.87329 0.28831 0.57887 0.71540 0.76533 0.12684 0.18289 0.59858 0.00451 0.00899 0.00429 0.01664 0.01909 0.76457 0.26241 0.00512 0.00966 0.00744 1.98907 1.08402 0.66359 0.88914 1.11401 0.85707 0.54072 0.74879 0.43755 0.00526 0.00215 0.00085 0.00297 0.00172 1.98886 1.08806 0.68973 1.08172 0.89834 0.89077 0.68541 0.51538 0.53996 0.00501 0.00211 0.00355 0.00219 0.00281 1.98611 0.91463 0.10925 0.72930 0.70816 0.59943 0.29042 0.26372 0.16079 0.01421 0.01467 0.01231 0.00573 0.00668 0.75871 0.19326 0.00660 0.01150 0.00244 0.76030 0.21107 0.00761 0.00693 0.00648 0.76067 0.21477 0.01157 0.00455 0.00484 0.68515 0.07175 0.01376 0.01918 0.03165 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 0.068532 -0.150746 -0.064788 0.057092 -0.053941 -0.175356 -0.032587 -0.024367 -0.028905 -0.047526 -0.169201 -0.049197 -0.336917 -0.393888 0.184592 0.027481 0.007609 0.003605 0.178508 -1.00000 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 0.068532 -0.183333 -0.089156 0.057092 -0.082846 -0.222882 -0.218398 -0.158409 -0.393888 0.223287 -1.00000 5.62099878e+00 4.43490900e+00 -8.48835838e-01 1.67362087e+02 3.69662251e+01 2.27199733e+02 -2.84799809e+01 -1.54824117e+01 8.45975729e+01 -14.6881 0.0007 0.0009 0.0010 18.8336 22.8953 66.0120 82.9099 143.9844 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 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 65.6527 82.2077 143.5814 180.3083 190.0471 218.1550 260.7649 343.6455 386.1692 389.7008 425.8123 436.9534 490.7623 558.9692 625.4325 681.4563 722.2654 768.1305 773.1569 807.4105 922.7284 934.6160 961.7746 1004.6720 1020.2506 1077.1053 1134.1268 1152.6219 1177.3294 1202.6773 1208.2635 1232.6283 1269.8408 1317.8816 1411.5528 1446.8096 1449.1636 1457.1089 1473.4384 1487.8859 1520.6187 1625.5261 2939.8368 3000.6134 3056.9101 3071.6342 3088.7102 3103.0237 3113.5894 3129.4943 3535.3368 3.1683 3.9972 3.1138 3.8593 4.1056 1.1744 1.2590 5.0026 1.3006 4.7560 4.3168 2.7646 2.3443 5.0178 7.2348 3.6040 4.9922 1.9467 1.2666 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