Gaussian 16 GINC-CPU-4-86 ASR04 furanM062xTS ES64L-G16RevA.03 22-Aug-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 14 14 (5D, 7F) def2SVP UM062X def2SVP FTS # opt=(readfc,ts,modredundant,gdiis,maxstep=10,noeigen,recalc=30) freq scrf=(solvent=water) nosymm guess=read def2svp um062x 140.0505 0 1 AuxInfo=1/0/N:1;2;3;9;11;4;7;8;12;13;5;6;10;14/rA:14nC0C0C0O0H0H0O0O0C0H0C0O0O0H0/rB:;;;;;;;;;;;;;/rC:-.1997,.2633,-.0483;.4825,1.384,.4254;1.7904,1.2395,-.0319;.506,-.2253,-1.1431;.07,2.1385,1.0887;2.6684,1.8163,.2429;.5407,-1.0832,1.159;1.701,-1.2182,.7624;1.7921,-.0302,-.7838;2.5458,-.5211,-1.3926;-1.6173,-.1559,.0624;-2.1025,-1.0509,-.5718;-2.2547,.5799,.9647;-3.1765,.2773,1.0218; g16 /share/apps/g16/l1.exe "/scratch/Gau-9371.inp" -scrdir="/scratch/" chk=furoicacid_UTS_R.chk oldchk=furoicacid_UTS_opt.chk mem=8GB nprocshared=1 # opt=(readfc,ts,modredundant,gdiis,maxstep=10,noeigen,recalc=30) freq 1/5=1,8=10,10=3,11=1,18=120,19=11,26=3,38=1,71=30/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=1,74=-55,116=2,140=1/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=10,11=1,18=20,19=11,26=3,71=30/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=2,72=1,74=-55,116=2,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=10,11=1,18=20,19=11,26=3,71=30/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 furanM062xTS Add virtual bond connecting atoms C1 and O7 Dist= 3.69D+00. Add virtual bond connecting atoms C9 and O8 Dist= 3.69D+00. The following ModRedundant input section has been read: B 1 7 R B 8 9 R Berny optimization. 14 1.00e+00 60 F Berny optimization. saddle point Step number 20 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.62606 -0.00043 0.00429 0.00616 0.01108 0.01479 0.01694 0.01815 0.04180 0.04792 0.05362 0.06686 0.07132 0.08847 0.09747 0.10332 0.14662 0.15979 0.16666 0.20623 0.20925 0.22952 0.26624 0.32778 0.35659 0.38215 0.38290 0.38492 0.38636 0.40704 0.48546 0.50086 0.52583 0.53929 0.91181 0.97228 R9 D29 D7 A15 D8 1 0.55291 -0.24030 0.23927 0.22007 0.21373 D30 R4 D3 D24 D23 1 2 0.00035813 0.00000012 0.00000103 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2.66464 2.52901 2.80940 2.60825 2.05238 2.05241 2.66550 2.52748 2.37967 2.05294 2.26472 2.50506 1.83717 1.92462 1.60676 2.29223 1.55163 2.03645 1.75718 1.83418 2.18622 2.25598 2.24418 1.84284 2.18996 1.83690 1.77926 1.78835 1.91958 1.60225 2.28554 1.52689 2.03972 1.80801 2.16075 1.92849 2.19375 1.90196 -0.21240 3.04471 1.35124 -1.67483 -3.07881 0.17829 0.33834 -1.26372 -3.03362 -1.30347 0.62072 2.66208 2.81978 -0.34192 -0.03254 3.08894 -1.67633 1.44515 -3.02245 0.00325 -0.00271 3.02299 0.20651 -1.32900 3.03795 -3.04631 1.70137 -0.21487 -0.33494 1.25338 3.06801 0.01102 1.27453 -0.64411 -2.68703 -3.12719 -0.00617 0.00002 0.00006 -0.00000 0.00005 -0.00000 -0.00000 0.00002 0.00007 -0.00010 0.00000 0.00000 0.00000 -0.00000 -0.00004 0.00002 0.00002 0.00006 0.00001 -0.00006 0.00002 -0.00001 -0.00000 -0.00000 0.00003 -0.00002 0.00004 -0.00009 -0.00012 -0.00004 0.00002 0.00001 0.00008 0.00002 -0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00009 0.00006 0.00004 0.00000 -0.00002 -0.00006 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00002 -0.00005 -0.00000 -0.00001 0.00003 -0.00001 -0.00011 -0.00005 0.00003 -0.00007 -0.00001 0.00002 0.00008 0.00005 -0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00000 0.00016 -0.00002 0.00006 -0.00008 0.00000 0.00000 0.00011 0.00005 0.00018 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00011 0.00017 -0.00002 0.00032 -0.00003 -0.00004 0.00004 0.00004 0.00000 -0.00004 -0.00008 0.00005 -0.00005 -0.00001 0.00021 -0.00022 0.00006 -0.00001 0.00050 -0.00003 0.00001 0.00002 0.00001 -0.00015 0.00009 0.00001 0.00025 0.00037 0.00061 0.00025 0.00024 -0.00020 -0.00041 -0.00040 -0.00036 0.00041 0.00039 0.00096 0.00094 0.00060 0.00058 -0.00003 -0.00002 -0.00029 -0.00028 0.00018 0.00005 -0.00075 0.00020 0.00006 -0.00073 -0.00027 -0.00003 0.00056 0.00041 -0.00042 -0.00041 -0.00045 0.00015 0.00012 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00000 0.00006 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00004 0.00000 0.00000 -0.00000 -0.00005 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00003 -0.00001 0.00000 0.00007 0.00008 -0.00001 0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00003 -0.00006 0.00002 -0.00001 0.00001 -0.00002 0.00006 -0.00003 0.00005 -0.00004 0.00002 0.00001 0.00004 -0.00006 -0.00008 -0.00004 -0.00001 0.00003 -0.00003 0.00002 -0.00002 -0.00002 -0.00001 0.00004 0.00001 0.00015 -0.00002 0.00004 -0.00008 0.00000 0.00000 0.00009 0.00007 0.00020 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00005 -0.00012 0.00014 -0.00002 0.00039 -0.00002 -0.00005 0.00004 0.00004 -0.00000 -0.00004 -0.00008 0.00005 -0.00006 -0.00000 0.00024 -0.00022 0.00006 -0.00001 0.00045 -0.00003 0.00001 0.00001 0.00001 -0.00013 0.00012 0.00000 0.00025 0.00044 0.00069 0.00025 0.00025 -0.00026 -0.00042 -0.00041 -0.00037 0.00037 0.00032 0.00098 0.00093 0.00062 0.00057 0.00003 -0.00005 -0.00024 -0.00032 0.00021 0.00005 -0.00071 0.00014 -0.00001 -0.00077 -0.00028 0.00000 0.00053 0.00042 -0.00044 -0.00043 -0.00046 0.00019 0.00013 2.66479 2.52899 2.80944 2.60817 2.05238 2.05241 2.66558 2.52755 2.37987 2.05295 2.26471 2.50505 1.83717 1.92463 1.60671 2.29212 1.55177 2.03643 1.75756 1.83415 2.18617 2.25602 2.24422 1.84283 2.18991 1.83682 1.77931 1.78829 1.91957 1.60249 2.28532 1.52695 2.03971 1.80846 2.16072 1.92850 2.19377 1.90197 -0.21253 3.04483 1.35125 -1.67458 -3.07837 0.17899 0.33858 -1.26347 -3.03387 -1.30389 0.62031 2.66171 2.82015 -0.34160 -0.03156 3.08987 -1.67571 1.44572 -3.02242 0.00320 -0.00295 3.02267 0.20671 -1.32895 3.03725 -3.04618 1.70135 -0.21564 -0.33522 1.25338 3.06855 0.01144 1.27409 -0.64454 -2.68749 -3.12700 -0.00604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000041 0.001041 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.586709e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 4 7 9 11 11 13 2 4 11 3 5 6 9 9 8 10 12 13 14 1.4101 1.3383 1.4867 1.3802 1.0861 1.0861 1.4105 1.3375 1.2593 1.0864 1.1984 1.3256 0.9722 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 2 2 2 4 4 7 1 1 3 2 2 6 1 1 7 3 3 3 4 4 8 1 1 12 11 1 1 1 1 1 1 2 2 2 3 3 3 4 7 8 9 9 9 9 9 9 11 11 11 13 4 7 11 7 11 11 3 5 5 6 9 9 9 8 9 4 8 10 8 10 10 12 13 13 14 110.2724 92.0606 131.3352 88.9017 116.6801 100.6788 105.0906 125.2613 129.2583 128.5819 105.5867 125.4752 105.2467 101.9441 102.4651 109.9836 91.8022 130.9519 87.4845 116.8675 103.5915 123.802 110.4941 125.6928 108.9742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 4 4 7 7 11 11 2 7 11 2 4 11 2 2 4 4 7 7 1 1 5 5 2 2 2 6 6 6 1 1 1 1 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 7 8 8 8 11 2 2 2 2 2 2 4 4 4 7 7 7 11 11 11 11 11 11 3 3 3 3 9 9 9 9 9 9 9 9 9 8 9 9 9 13 3 5 3 5 3 5 9 9 9 8 8 8 12 13 12 13 12 13 6 9 6 9 4 8 10 4 8 10 3 8 10 9 3 4 10 14 -12.1693 174.4492 77.4206 -95.9609 -176.403 10.2155 19.3853 -72.4058 -173.8134 -74.6834 35.5645 152.5259 161.5614 -19.5907 -1.8644 176.9834 -96.0466 82.8012 -173.1738 0.186 -0.155 173.2048 11.8319 -76.1461 174.0618 -174.5409 97.4811 -12.311 -19.1907 71.8132 175.7842 0.6312 73.025 -36.9048 -153.9553 -179.1746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0505 AuxInfo=1/0/N:1;2;3;9;11;4;7;8;12;13;5;6;10;14/rA:14nC0C0C0O0H0H0O0O0C0H0C0O0O0H0/rB:;;;;;;;;;;;;;/rC:-.1997,.2633,-.0484;.4825,1.384,.4254;1.7904,1.2395,-.0319;.506,-.2253,-1.1431;.07,2.1385,1.0887;2.6684,1.8163,.2429;.5407,-1.0832,1.159;1.701,-1.2182,.7624;1.7921,-.0302,-.7838;2.5458,-.5211,-1.3926;-1.6173,-.1559,.0624;-2.1025,-1.0509,-.5718;-2.2547,.5799,.9647;-3.1765,.2773,1.0218; 0.000000 1.394954 0.000000 2.216631 1.392978 0.000000 1.391097 2.247358 2.242741 0.000000 2.209544 1.086004 2.241328 3.280028 0.000000 3.274536 2.235672 1.085914 3.281016 2.751531 0.000000 1.954204 2.574630 2.893946 2.457018 3.256660 3.711270 0.000000 2.542556 2.893034 2.584397 2.458582 3.746195 3.227036 1.233646 0.000000 2.143427 2.275367 1.475664 1.349513 3.342963 2.287289 2.539589 1.952000 0.000000 3.155922 3.345408 2.349904 2.076147 4.400009 2.855442 3.293529 2.417368 1.086109 0.000000 1.482421 2.629143 3.683470 2.442595 3.027322 4.721155 2.592141 3.553765 3.515071 4.425075 0.000000 2.371046 3.688588 4.548821 2.795065 4.201117 5.625500 3.159637 4.034195 4.031731 4.749840 1.199417 0.000000 2.312927 2.903451 4.217916 3.565470 2.801626 5.127074 3.258458 4.349863 4.450419 5.460190 1.327353 2.245721 0.000000 3.163402 3.869030 5.167795 4.301213 3.742826 6.094153 3.960725 5.108222 5.295494 6.261920 1.881343 2.336030 0.971898 0.000000 2.5415864 1.1834729 1.0990269 -10.71910 -10.68212 -10.67846 -10.60082 -10.59609 -1.32611 -1.25951 -1.24297 -1.14993 -0.93683 -0.90743 -0.83139 -0.77459 -0.70413 -0.68688 -0.65722 -0.62448 -0.59082 -0.57774 -0.55884 -0.55155 -0.53718 -0.52002 -0.51114 -0.49111 -0.48733 -0.45364 -0.41690 -0.38620 -0.36437 -0.34182 -0.28572 -0.04706 -0.01301 0.06358 0.09912 0.11829 0.13691 0.14638 0.16225 0.18899 0.22727 0.24471 0.27278 0.32410 0.33322 0.35374 0.39274 0.40874 0.42824 0.46718 0.46841 0.50880 0.53405 0.55715 0.57098 0.57868 0.59845 0.62322 0.64018 0.66529 0.68127 0.69617 0.71243 0.72117 0.73680 0.75055 0.78545 0.81626 0.84137 0.88088 0.94449 0.97026 0.98338 1.00517 1.01364 1.05723 1.06525 1.09403 1.10091 1.14613 1.17386 1.20340 1.21903 1.26323 1.27327 1.28727 1.31066 1.34784 1.37859 1.39142 1.42593 1.43137 1.51536 1.55373 1.60196 1.61400 1.64439 1.67698 1.68300 1.70710 1.71808 1.73769 1.76540 1.77755 1.83376 1.86502 1.91036 1.93358 1.97174 1.99222 2.01899 2.04609 2.08979 2.10638 2.13920 2.18280 2.19254 2.22730 2.26717 2.28966 2.37154 2.41477 2.42647 2.44444 2.51473 2.56883 2.62640 2.64173 2.69007 2.71597 2.76929 2.78515 2.83557 2.85506 2.87196 2.92122 2.93470 2.97009 2.98946 2.99911 3.01905 3.11353 3.23553 3.25658 3.26348 3.30423 3.39828 3.41811 3.42396 3.56443 3.57759 3.72650 3.81439 3.99251 -19.72596 -19.70314 -19.70157 -19.69852 -19.64736 -10.71910 -10.68212 -10.67846 -10.60082 -10.59609 -1.32611 -1.25951 -1.24297 -1.14993 -0.93683 -0.90743 -0.83139 -0.77459 -0.70413 -0.68688 -0.65722 -0.62448 -0.59082 -0.57774 -0.55884 -0.55155 -0.53718 -0.52002 -0.51114 -0.49111 -0.48733 -0.45364 -0.41690 -0.38620 -0.36437 -0.34182 -0.28572 -0.04706 -0.01301 0.06358 0.09912 0.11829 0.13691 0.14638 0.16225 0.18899 0.22727 0.24471 0.27278 0.32410 0.33322 0.35374 0.39274 0.40874 0.42824 0.46718 0.46841 0.50880 0.53405 0.55715 0.57098 0.57868 0.59845 0.62322 0.64018 0.66529 0.68127 0.69617 0.71243 0.72117 0.73680 0.75055 0.78545 0.81626 0.84137 0.88088 0.94449 0.97026 0.98338 1.00517 1.01364 1.05723 1.06525 1.09403 1.10091 1.14613 1.17386 1.20340 1.21903 1.26323 1.27327 1.28727 1.31066 1.34784 1.37859 1.39142 1.42593 1.43137 1.51536 1.55373 1.60196 1.61400 1.64439 1.67698 1.68300 1.70710 1.71808 1.73769 1.76540 1.77755 1.83376 1.86502 1.91036 1.93358 1.97174 1.99222 2.01899 2.04609 2.08979 2.10638 2.13920 2.18280 2.19254 2.22730 2.26717 2.28966 2.37154 2.41477 2.42647 2.44444 2.51473 2.56883 2.62640 2.64173 2.69007 2.71597 2.76929 2.78515 2.83557 2.85506 2.87196 2.92122 2.93470 2.97009 2.98946 2.99911 3.01905 3.11353 3.23553 3.25658 3.26348 3.30423 3.39828 3.41811 3.42396 3.56443 3.57759 3.72650 3.81439 3.99251 0.6193 5.0558 -0.3231 5.1038 -41.8330 -57.0307 -57.2119 0.5392 -9.6161 2.0040 10.1922 -5.0055 -5.1867 0.5392 -9.6161 2.0040 -27.6064 11.2670 -17.2805 3.1572 16.7624 0.5307 -4.5880 1.7472 -0.4327 9.4398 -632.2329 -314.2368 -232.8949 -27.3690 -61.1011 -16.3442 7.6229 12.0531 -0.7730 -195.3618 -158.6912 -90.9229 2.9507 6.6595 -11.8495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0505 AuxInfo=1/0/N:1;2;3;9;11;4;7;8;12;13;5;6;10;14/rA:14nC0C0C0O0H0H0O0O0C0H0C0O0O0H0/rB:;;;;;;;;;;;;;/rC:-.2157,.2462,-.095;.4959,1.3513,.4156;1.7843,1.1976,-.055;.5076,-.3783,-1.032;.1045,2.0764,1.1231;2.6687,1.7785,.1901;.5832,-1.0067,1.3009;1.7569,-1.161,.8714;1.7689,.0141,-.8222;2.5347,-.4416,-1.4437;-1.6531,-.1224,-.0056;-2.1867,-.9082,-.7365;-2.2347,.5174,.9993;-3.1684,.2508,1.0456; 0.000000 1.410067 0.000000 2.215106 1.380229 0.000000 1.338297 2.255441 2.251198 0.000000 2.221724 1.086074 2.231997 3.291263 0.000000 3.278518 2.225835 1.086090 3.288654 2.744849 0.000000 2.038785 2.520251 2.853079 2.417247 3.125163 3.652435 0.000000 2.608654 2.847690 2.534125 2.407526 3.643413 3.152108 1.259269 0.000000 2.126341 2.222794 1.410520 1.337484 3.287493 2.224252 2.637365 2.061392 0.000000 3.139465 3.290557 2.275621 2.069390 4.339836 2.759666 3.414713 2.545990 1.086372 0.000000 1.486670 2.639610 3.682516 2.405811 3.032842 4.725445 2.736812 3.670955 3.520813 4.439338 0.000000 2.372514 3.691680 4.546137 2.761772 4.197047 5.625924 3.439894 4.266239 4.062606 4.796762 1.198437 0.000000 2.312450 2.914118 4.210261 3.528247 2.813840 5.127181 3.217850 4.331968 4.427192 5.443737 1.325619 2.246620 0.000000 3.165437 3.877553 5.161150 4.269167 3.748487 6.094077 3.965054 5.126645 5.284184 6.261113 1.881613 2.341561 0.972188 0.000000 2.5518638 1.1359050 1.1087226 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 99.677 -1.670 94.424 -6.868 -3.160 76.711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C O H H O O C H C O O H 13 13 13 17 1 1 17 17 13 1 13 17 17 1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 4 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 7 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 8 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 12 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 13 O 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 8 1 1 8 8 6 1 6 8 8 1 0.006480149 -0.019315789 -0.033403271 0.029570113 0.012148592 0.003605126 -0.008182788 -0.026679274 0.001110126 -0.007824776 -0.026618556 0.039465145 0.001661396 -0.000979010 0.002800485 0.000427915 0.000561200 0.000427277 -0.062103705 0.013975603 0.012280913 0.057857482 0.005782752 -0.032315595 -0.014440233 0.033851971 0.011041484 0.002557229 0.004395567 -0.001576146 -0.009452981 0.002050979 -0.005401817 0.001944205 0.002319520 0.001254482 0.001744812 -0.000887043 -0.000017840 -0.000238817 -0.000606511 0.000729631 0.062103705 0.019491496 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -568.224939718 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 102.094 -1.877 89.871 -4.648 -2.518 81.927 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C O H H O O C H C O O H 13 13 13 17 1 1 17 17 13 1 13 17 17 1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 PT3437.700S 2024-08-22T17:17:53.000 -10.71880 -10.67194 -10.66985 -10.59389 -10.58948 -1.31321 -1.27205 -1.24497 -1.15063 -0.93810 -0.91321 -0.83865 -0.77498 -0.71664 -0.67572 -0.66055 -0.63163 -0.59087 -0.57793 -0.55547 -0.54435 -0.53585 -0.51840 -0.51419 -0.48910 -0.48429 -0.46545 -0.41703 -0.38622 -0.36517 -0.34172 -0.29371 -0.05400 -0.01332 0.06738 0.09957 0.12182 0.13191 0.15012 0.16678 0.20190 0.22688 0.24735 0.28219 0.30650 0.33121 0.36001 0.39477 0.42971 0.43552 0.46679 0.47685 0.50786 0.53375 0.55323 0.56171 0.58035 0.59857 0.62682 0.64805 0.67323 0.68249 0.69521 0.71250 0.72008 0.73709 0.76805 0.79858 0.82594 0.85292 0.90224 0.95051 0.96250 0.97223 1.01130 1.01928 1.05584 1.06525 1.09005 1.11128 1.13729 1.18125 1.19427 1.20783 1.23785 1.26842 1.28425 1.30219 1.32292 1.36982 1.40916 1.42799 1.44469 1.48806 1.55620 1.60124 1.60694 1.63677 1.67108 1.67769 1.70610 1.73797 1.77614 1.79283 1.80478 1.83205 1.87388 1.90639 1.93627 1.95837 2.00384 2.01705 2.04497 2.06680 2.12270 2.15964 2.18459 2.22476 2.23968 2.27089 2.30527 2.35743 2.40720 2.42815 2.44993 2.53553 2.61476 2.64803 2.67684 2.68936 2.70702 2.77229 2.78278 2.80938 2.82661 2.85412 2.88803 2.93501 2.94872 2.99737 3.01016 3.05194 3.13075 3.22298 3.26454 3.27884 3.35929 3.36495 3.37562 3.46117 3.57797 3.59180 3.73314 3.82586 3.96945 -19.73703 -19.70944 -19.70549 -19.69791 -19.64735 -10.71880 -10.67194 -10.66985 -10.59389 -10.58948 -1.31321 -1.27205 -1.24497 -1.15063 -0.93810 -0.91321 -0.83865 -0.77498 -0.71664 -0.67572 -0.66055 -0.63163 -0.59087 -0.57793 -0.55547 -0.54435 -0.53585 -0.51840 -0.51419 -0.48910 -0.48429 -0.46545 -0.41703 -0.38622 -0.36517 -0.34172 -0.29371 -0.05400 -0.01332 0.06738 0.09957 0.12182 0.13191 0.15012 0.16678 0.20190 0.22688 0.24735 0.28219 0.30650 0.33121 0.36001 0.39477 0.42971 0.43552 0.46679 0.47685 0.50786 0.53375 0.55323 0.56171 0.58035 0.59857 0.62682 0.64805 0.67323 0.68249 0.69521 0.71250 0.72008 0.73709 0.76805 0.79858 0.82594 0.85292 0.90224 0.95051 0.96250 0.97223 1.01130 1.01928 1.05584 1.06525 1.09005 1.11128 1.13729 1.18125 1.19427 1.20783 1.23785 1.26842 1.28425 1.30219 1.32292 1.36982 1.40916 1.42799 1.44469 1.48806 1.55620 1.60124 1.60694 1.63677 1.67108 1.67769 1.70610 1.73797 1.77614 1.79283 1.80478 1.83205 1.87388 1.90639 1.93627 1.95837 2.00384 2.01705 2.04497 2.06680 2.12270 2.15964 2.18459 2.22476 2.23968 2.27089 2.30527 2.35743 2.40720 2.42815 2.44993 2.53553 2.61476 2.64803 2.67684 2.68936 2.70702 2.77229 2.78278 2.80938 2.82661 2.85412 2.88803 2.93501 2.94872 2.99737 3.01016 3.05194 3.13075 3.22298 3.26454 3.27884 3.35929 3.36495 3.37562 3.46117 3.57797 3.59180 3.73314 3.82586 3.96945 0.5283 0.7712 -0.3552 -0.4587 0.6113 0.6449 0.7145 -0.1778 0.6767 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 1 C 13 0.3014 -0.5419 0.7846 0.688 -0.4461 -0.5724 0.6601 0.7123 0.2384 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 2 C 13 0.1556 -0.5104 0.8458 0.969 0.2453 -0.0302 -0.1921 0.8242 0.5327 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 3 C 13 0.9341 -0.2007 -0.2954 0.3327 0.7897 0.5155 0.1298 -0.5798 0.8044 -0.0 -0.0 0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 4 O 17 -0.2501 0.4943 0.8326 -0.372 0.7448 -0.5539 0.8939 0.4483 0.0024 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 5 H 1 0.8007 0.3836 0.4601 -0.0728 -0.7001 0.7103 -0.5946 0.6022 0.5327 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 6 H 1 0.3468 -0.0042 0.9379 0.9313 -0.1168 -0.3449 0.111 0.9932 -0.0366 -0.0 -0.0 0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 7 O 17 0.346 -0.0098 0.9382 0.9316 -0.1155 -0.3447 0.1117 0.9933 -0.0309 -0.0 -0.0 0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 8 O 17 -0.3578 0.9052 -0.2293 0.9097 0.3933 0.1333 -0.2109 0.1609 0.9642 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 9 C 13 -0.1559 0.6716 0.7243 0.9261 0.3544 -0.1293 0.3436 -0.6506 0.6772 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 10 H 1 0.7372 -0.4871 0.4683 -0.1491 0.5587 0.8158 0.659 0.6712 -0.3392 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 11 C 13 0.4621 0.6325 0.6216 0.8758 -0.2152 -0.4321 -0.1395 0.7441 -0.6534 -0.0 -0.0 0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 12 O 17 0.9558 0.2937 -0.0135 0.1339 -0.3938 0.9094 -0.2618 0.871 0.4158 -0.0 -0.0 0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 13 O 17 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5292 4.6843 -0.5300 4.7438 -42.8860 -56.2895 -57.4304 0.8385 -10.5375 1.6172 9.3160 -4.0875 -5.2285 0.8385 -10.5375 1.6172 -26.7468 8.0481 -18.9473 1.7980 16.5422 1.8577 -2.9965 2.1321 -0.3652 9.3611 -659.3337 -288.8116 -253.2530 -23.8497 -81.1427 -13.1186 8.4098 -2.2756 0.3451 -191.2081 -167.3408 -89.9578 0.9403 2.8739 -11.6896 0 -568.2249397 0. 0. 0. 2.291E-9 1.257E-5 6.9261984,-3.0389696,-3.8872288,0.623415,-7.8343855,1.2023277 C01 [X(C5H4O5)] 0.2082107 1.8429307 -0.2085088 0.|0.|0.|0.|0.|0. -0.000019873 0.000009426 -0.000019918 -0.000004189 0.000022238 -0.000000540 0.000004693 0.000000846 0.000003778 -0.000009773 -0.000031419 0.000002652 0.000000618 -0.000007140 0.000007178 0.000000080 0.000000952 -0.000002258 0.000003538 0.000008215 0.000015894 0.000021439 -0.000035283 0.000019140 0.000005263 0.000000626 0.000006850 0.000001571 0.000022879 -0.000016951 -0.000000611 0.000019233 -0.000015027 0.000000206 -0.000009846 0.000001081 -0.000003021 0.000001264 -0.000001784 0.000000059 -0.000001994 -0.000000097 140.0505 AuxInfo=1/0/N:1;2;3;9;11;4;7;8;12;13;5;6;10;14/rA:14nC0C0C0O0H0H0O0O0C0H0C0O0O0H0/rB:;;;;;;;;;;;;;/rC:-.2157,.2462,-.095;.4959,1.3513,.4156;1.7843,1.1976,-.055;.5076,-.3783,-1.032;.1045,2.0764,1.1231;2.6687,1.7785,.1901;.5832,-1.0067,1.3009;1.7569,-1.161,.8714;1.7689,.0141,-.8222;2.5347,-.4416,-1.4437;-1.6531,-.1224,-.0056;-2.1867,-.9082,-.7365;-2.2347,.5174,.9993;-3.1684,.2508,1.0456; Gaussian 16 GINC-CPU-4-86 ASR04 furanM062xTS ES64L-G16RevA.03 UM062X def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0505 AuxInfo=1/0/N:1;2;3;9;11;4;7;8;12;13;5;6;10;14/rA:14nC0C0C0O0H0H0O0O0C0H0C0O0O0H0/rB:;;;;;;;;;;;;;/rC:-.2157,.2462,-.095;.4959,1.3513,.4156;1.7843,1.1976,-.055;.5076,-.3783,-1.032;.1045,2.0764,1.1231;2.6687,1.7785,.1901;.5832,-1.0067,1.3009;1.7569,-1.161,.8714;1.7689,.0141,-.8222;2.5347,-.4416,-1.4437;-1.6531,-.1224,-.0056;-2.1867,-.9082,-.7365;-2.2347,.5174,.9993;-3.1684,.2508,1.0456; furanM062xTS Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 4 7 9 11 11 13 2 4 11 3 5 6 9 9 8 10 12 13 14 1.4101 1.3383 1.4867 1.3802 1.0861 1.0861 1.4105 1.3375 1.2593 1.0864 1.1984 1.3256 0.9722 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 2 2 2 4 4 7 1 1 3 2 2 6 1 1 7 3 3 3 4 4 8 1 1 12 11 1 1 1 1 1 1 2 2 2 3 3 3 4 7 8 9 9 9 9 9 9 11 11 11 13 4 7 11 7 11 11 3 5 5 6 9 9 9 8 9 4 8 10 8 10 10 12 13 13 14 110.2724 92.0606 131.3352 88.9017 116.6801 100.6788 105.0906 125.2613 129.2583 128.5819 105.5867 125.4752 105.2467 101.9441 102.4651 109.9836 91.8022 130.9519 87.4845 116.8675 103.5915 123.802 110.4941 125.6928 108.9742 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 D36 D37 4 4 7 7 11 11 2 7 11 2 4 11 2 2 4 4 7 7 1 1 5 5 2 2 2 6 6 6 1 1 1 1 7 7 7 1 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 7 8 8 8 11 11 2 2 2 2 2 2 4 4 4 7 7 7 11 11 11 11 11 11 3 3 3 3 9 9 9 9 9 9 9 9 9 8 9 9 9 13 13 3 5 3 5 3 5 9 9 9 8 8 8 12 13 12 13 12 13 6 9 6 9 4 8 10 4 8 10 3 8 10 9 3 4 10 14 14 -12.1693 174.4492 77.4206 -95.9609 -176.403 10.2155 19.3853 -72.4058 -173.8134 -74.6834 35.5645 152.5259 161.5614 -19.5907 -1.8644 176.9834 -96.0466 82.8012 -173.1738 0.186 -0.155 173.2048 11.8319 -76.1461 174.0618 -174.5409 97.4811 -12.311 -19.1907 71.8132 175.7842 0.6312 73.025 -36.9048 -153.9553 -179.1746 -0.3535 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point 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. -0.14424 0.00289 0.00552 0.01087 0.01333 0.01546 0.01733 0.02374 0.03952 0.05003 0.05855 0.07286 0.08065 0.08910 0.09709 0.10327 0.14921 0.18473 0.19400 0.20849 0.22558 0.22599 0.26574 0.33139 0.34351 0.37286 0.38202 0.38349 0.38432 0.40003 0.48554 0.48967 0.52503 0.53519 0.97040 2.20367 R9 D29 D7 D23 D8 1 0.45783 -0.34036 0.32834 0.24100 0.22165 R7 R1 D1 R4 D30 Angle between quadratic step and forces= 87.36 degrees. 1 2 0.00032924 0.00000012 0.00000011 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2.66464 2.52901 2.80940 2.60825 2.05238 2.05241 2.66550 2.52748 2.37967 2.05294 2.26472 2.50506 1.83717 1.92462 1.60676 2.29223 1.55163 2.03645 1.75718 1.83418 2.18622 2.25598 2.24418 1.84284 2.18996 1.83690 1.77926 1.78835 1.91958 1.60225 2.28554 1.52689 2.03972 1.80801 2.16075 1.92849 2.19375 1.90196 -0.21240 3.04471 1.35124 -1.67483 -3.07881 0.17829 0.33834 -1.26372 -3.03362 -1.30347 0.62072 2.66208 2.81978 -0.34192 -0.03254 3.08894 -1.67633 1.44515 -3.02245 0.00325 -0.00271 3.02299 0.20651 -1.32900 3.03795 -3.04631 1.70137 -0.21487 -0.33494 1.25338 3.06801 0.01102 1.27453 -0.64411 -2.68703 -3.12719 -0.00617 0.00002 0.00006 -0.00000 0.00005 -0.00000 -0.00000 0.00002 0.00007 -0.00010 0.00000 0.00000 0.00000 -0.00000 -0.00004 0.00002 0.00002 0.00006 0.00001 -0.00006 0.00002 -0.00001 -0.00000 -0.00000 0.00003 -0.00002 0.00004 -0.00009 -0.00012 -0.00004 0.00002 0.00001 0.00008 0.00002 -0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00009 0.00006 0.00004 0.00000 -0.00002 -0.00006 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00002 -0.00005 -0.00000 -0.00001 0.00003 -0.00001 -0.00011 -0.00005 0.00003 -0.00007 -0.00001 0.00002 0.00008 0.00005 -0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00004 0.00004 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00022 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00011 -0.00011 0.00020 -0.00003 0.00039 -0.00003 -0.00005 0.00005 0.00004 -0.00000 -0.00005 -0.00009 0.00006 -0.00007 -0.00001 0.00030 -0.00023 0.00003 -0.00001 0.00046 -0.00003 0.00001 0.00002 0.00002 -0.00012 0.00012 0.00005 0.00029 0.00044 0.00068 0.00025 0.00030 -0.00023 -0.00062 -0.00060 -0.00056 0.00030 0.00024 0.00088 0.00082 0.00046 0.00040 0.00001 -0.00008 -0.00026 -0.00034 0.00024 0.00010 -0.00073 0.00017 0.00003 -0.00080 -0.00030 0.00003 0.00056 0.00062 -0.00064 -0.00062 -0.00065 0.00021 0.00014 0.00017 -0.00004 0.00004 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00022 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00011 -0.00011 0.00020 -0.00003 0.00039 -0.00003 -0.00005 0.00005 0.00004 -0.00000 -0.00005 -0.00009 0.00006 -0.00007 -0.00001 0.00030 -0.00023 0.00003 -0.00001 0.00046 -0.00003 0.00001 0.00002 0.00002 -0.00012 0.00012 0.00005 0.00029 0.00044 0.00068 0.00025 0.00030 -0.00023 -0.00062 -0.00060 -0.00056 0.00030 0.00024 0.00088 0.00082 0.00046 0.00040 0.00001 -0.00008 -0.00026 -0.00034 0.00024 0.00010 -0.00073 0.00017 0.00003 -0.00080 -0.00030 0.00003 0.00056 0.00062 -0.00064 -0.00062 -0.00065 0.00021 0.00014 2.66481 2.52898 2.80944 2.60816 2.05238 2.05241 2.66559 2.52756 2.37989 2.05296 2.26471 2.50505 1.83717 1.92463 1.60665 2.29212 1.55182 2.03642 1.75756 1.83415 2.18617 2.25603 2.24422 1.84283 2.18991 1.83681 1.77932 1.78829 1.91957 1.60255 2.28531 1.52692 2.03972 1.80847 2.16073 1.92850 2.19377 1.90197 -0.21251 3.04484 1.35129 -1.67454 -3.07838 0.17897 0.33859 -1.26342 -3.03385 -1.30409 0.62012 2.66152 2.82008 -0.34169 -0.03166 3.08976 -1.67587 1.44555 -3.02245 0.00317 -0.00296 3.02265 0.20675 -1.32890 3.03723 -3.04615 1.70140 -0.21567 -0.33524 1.25340 3.06857 0.01163 1.27389 -0.64473 -2.68768 -3.12698 -0.00603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000041 0.000888 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.366493e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 4 7 9 11 11 13 2 4 11 3 5 6 9 9 8 10 12 13 14 1.4101 1.3383 1.4867 1.3802 1.0861 1.0861 1.4105 1.3375 1.2593 1.0864 1.1984 1.3256 0.9722 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 2 2 2 4 4 7 1 1 3 2 2 6 1 1 7 3 3 3 4 4 8 1 1 12 11 1 1 1 1 1 1 2 2 2 3 3 3 4 7 8 9 9 9 9 9 9 11 11 11 13 4 7 11 7 11 11 3 5 5 6 9 9 9 8 9 4 8 10 8 10 10 12 13 13 14 110.2724 92.0606 131.3352 88.9017 116.6801 100.6788 105.0906 125.2613 129.2583 128.5819 105.5867 125.4752 105.2467 101.9441 102.4651 109.9836 91.8022 130.9519 87.4845 116.8675 103.5915 123.802 110.4941 125.6928 108.9742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 4 4 7 7 11 11 2 7 11 2 4 11 2 2 4 4 7 7 1 1 5 5 2 2 2 6 6 6 1 1 1 1 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 7 8 8 8 11 2 2 2 2 2 2 4 4 4 7 7 7 11 11 11 11 11 11 3 3 3 3 9 9 9 9 9 9 9 9 9 8 9 9 9 13 3 5 3 5 3 5 9 9 9 8 8 8 12 13 12 13 12 13 6 9 6 9 4 8 10 4 8 10 3 8 10 9 3 4 10 14 -12.1693 174.4492 77.4206 -95.9609 -176.403 10.2155 19.3853 -72.4058 -173.8134 -74.6834 35.5645 152.5259 161.5614 -19.5907 -1.8644 176.9834 -96.0466 82.8012 -173.1738 0.186 -0.155 173.2048 11.8319 -76.1461 174.0618 -174.5409 97.4811 -12.311 -19.1907 71.8132 175.7842 0.6312 73.025 -36.9048 -153.9553 -179.1746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 14 14 14 1.00e+00 60 F 0.000000 1.410067 0.000000 2.215106 1.380229 0.000000 1.338297 2.255441 2.251198 0.000000 2.221724 1.086074 2.231997 3.291263 0.000000 3.278518 2.225835 1.086090 3.288654 2.744849 0.000000 2.038785 2.520251 2.853079 2.417247 3.125163 3.652435 0.000000 2.608654 2.847690 2.534125 2.407526 3.643413 3.152108 1.259269 0.000000 2.126341 2.222794 1.410520 1.337484 3.287493 2.224252 2.637365 2.061392 0.000000 3.139465 3.290557 2.275621 2.069390 4.339836 2.759666 3.414713 2.545990 1.086372 0.000000 1.486670 2.639610 3.682516 2.405811 3.032842 4.725445 2.736812 3.670955 3.520813 4.439338 0.000000 2.372514 3.691680 4.546137 2.761772 4.197047 5.625924 3.439894 4.266239 4.062606 4.796762 1.198437 0.000000 2.312450 2.914118 4.210261 3.528247 2.813840 5.127181 3.217850 4.331968 4.427192 5.443737 1.325619 2.246620 0.000000 3.165437 3.877553 5.161150 4.269167 3.748487 6.094077 3.965054 5.126645 5.284184 6.261113 1.881613 2.341561 0.972188 0.000000 2.5518638 1.1359050 1.1087226 1 -568.224939718 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=171324079. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.02D-14 2.22D-09 XBig12= 1.02D+02 4.23D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.02D-14 2.22D-09 XBig12= 2.59D+01 1.11D+00. 42 vectors produced by pass 2 Test12= 2.02D-14 2.22D-09 XBig12= 4.53D-01 9.37D-02. 42 vectors produced by pass 3 Test12= 2.02D-14 2.22D-09 XBig12= 6.29D-03 8.75D-03. 42 vectors produced by pass 4 Test12= 2.02D-14 2.22D-09 XBig12= 5.62D-05 6.34D-04. 42 vectors produced by pass 5 Test12= 2.02D-14 2.22D-09 XBig12= 2.83D-07 4.93D-05. 35 vectors produced by pass 6 Test12= 2.02D-14 2.22D-09 XBig12= 1.01D-09 2.46D-06. 7 vectors produced by pass 7 Test12= 2.02D-14 2.22D-09 XBig12= 3.07D-12 1.46D-07. 3 vectors produced by pass 8 Test12= 2.02D-14 2.22D-09 XBig12= 8.85D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 297 with 45 vectors. Isotropic polarizability for W= 0.000000 84.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.393 1.111 81.543 -5.480 -0.195 71.445 102.094 -1.877 89.871 -4.648 -2.518 81.927 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C O H H O O C H C O O H 13 13 13 17 1 1 17 17 13 1 13 17 17 1 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 PT926S 2024-08-22T17:33:19.000 -10.71880 -10.67194 -10.66985 -10.59389 -10.58948 -1.31321 -1.27205 -1.24497 -1.15063 -0.93810 -0.91321 -0.83865 -0.77498 -0.71664 -0.67572 -0.66055 -0.63163 -0.59087 -0.57793 -0.55547 -0.54435 -0.53585 -0.51840 -0.51419 -0.48910 -0.48429 -0.46545 -0.41703 -0.38622 -0.36517 -0.34172 -0.29371 -0.05400 -0.01332 0.06738 0.09957 0.12182 0.13191 0.15012 0.16678 0.20190 0.22688 0.24735 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