Gaussian 16 GINC-CPU-4-64 ASR04 furanM062xTS ES64L-G16RevA.03 23-Aug-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 13 13 (5D, 7F) def2SVP UM062X def2SVP FTS #opt=(calcfc,ts,modredundant,gdiis,maxstep=10,noeigen,recalc=30) freq scrf=(solvent=water) nosymm def2svp um062x 159.5041 0 1 AuxInfo=1/0/N:1;2;3;9;10;13;4;7;8;11;5;6;12/rA:13nC0C0C0O0H0H0O0O0C0C0O0H0Cl0/rB:;;;;;;;;;;;;/rC:-1.7444,.1167,-.4067;-1.4021,1.2838,-1.1285;-.0316,1.3848,-1.0417;-.6357,-.603,-.1496;-2.1092,1.9977,-1.5427;.6229,2.1874,-1.3685;-1.5223,1.0487,1.371;-.2663,1.1421,1.4529;.369,.2671,-.2711;-3.0542,-.5523,-.2069;-4.0961,.0075,-.4099;-2.9851,-1.609,.1245;1.9988,-.311,.0562; g16 /share/apps/g16/l1.exe "/scratch/Gau-3671173.inp" -scrdir="/scratch/" chk=chlorofuraldehyde_UTS_R.chk mem=8GB nprocshared=1 # opt=(calcfc,ts,modredundant,gdiis,maxstep=10,noeigen,recalc=30) freq 1/5=1,8=10,10=4,11=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//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=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=10,10=4,11=1,18=20,19=11,26=3,71=30/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-55,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7/30=1/1,2,3,16 1/5=1,8=10,11=1,18=20,19=11,26=3,71=30/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 furanM062xTS Add virtual bond connecting atoms O7 and C1 Dist= 3.82D+00. Add virtual bond connecting atoms O8 and C9 Dist= 3.85D+00. The following ModRedundant input section has been read: B 1 7 R B 8 9 R Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 4 7 9 10 10 2 4 10 3 5 6 9 9 8 13 11 12 1.4143 1.3466 1.4842 1.377 1.0868 1.086 1.4155 1.3346 1.2621 1.76 1.2001 1.1096 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 2 2 2 4 4 7 1 1 3 2 2 6 1 1 7 3 3 3 4 4 8 1 1 11 1 1 1 1 1 1 2 2 2 3 3 3 4 7 8 9 9 9 9 9 9 10 10 10 4 7 10 7 10 10 3 5 5 6 9 9 9 8 9 4 8 13 8 13 13 11 12 12 109.826 92.3952 130.8612 89.3158 117.3864 100.7535 105.6194 125.381 128.5694 129.4251 104.9558 125.2322 104.7138 101.5817 102.9357 110.5689 91.9118 128.5101 88.1776 117.7768 105.8303 122.2151 114.4897 123.286 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 4 4 7 7 10 10 2 7 10 2 4 10 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 2 2 2 2 3 3 3 3 3 3 4 4 4 7 8 8 8 2 2 2 2 2 2 4 4 4 7 7 7 10 10 10 10 10 10 3 3 3 3 9 9 9 9 9 9 9 9 9 8 9 9 9 3 5 3 5 3 5 9 9 9 8 8 8 11 12 11 12 11 12 6 9 6 9 4 8 13 4 8 13 3 8 13 9 3 4 13 -12.7467 174.2531 77.3894 -95.6108 -176.1649 10.8349 20.4043 -71.8952 -173.664 -73.5506 36.2646 154.038 -17.5991 161.3287 180.0 -1.0722 85.1413 -95.9309 -172.9768 0.061 -0.2778 172.76 12.819 -75.9513 172.0017 -173.7633 97.4664 -14.5807 -20.5034 70.8553 177.8158 -0.1412 74.1516 -36.3752 -154.7752 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 13 1.00e+00 60 F Berny optimization. saddle point Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.18273 0.00358 0.00595 0.00834 0.01273 0.01438 0.02965 0.03685 0.05127 0.05767 0.06831 0.08514 0.08845 0.09540 0.10023 0.14005 0.17683 0.18461 0.19832 0.22081 0.23081 0.29120 0.31072 0.32990 0.33486 0.34779 0.37725 0.38177 0.38527 0.47559 0.52951 0.95530 2.11376 R9 D29 D7 D23 R7 1 -0.49508 0.32488 -0.31158 -0.23410 -0.22091 R1 D8 R4 D1 D30 1 2 0.00003671 0.00000000 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.66877 2.54389 2.79783 2.60408 2.05311 2.05207 2.67027 2.52312 2.37788 3.19382 2.26936 2.09784 1.91997 1.60321 2.28197 1.55966 2.05633 1.73672 1.84294 2.18173 2.25200 2.26075 1.83370 2.18230 1.82965 1.77540 1.79236 1.93092 1.61021 2.24973 1.51935 2.05214 1.84498 2.11880 2.00668 2.15726 -0.20916 3.04571 1.36159 -1.66673 -3.10218 0.15269 0.33704 -1.26420 -3.01688 -1.31673 0.60307 2.66468 -0.17853 2.99396 -3.05568 0.11681 1.58104 -1.52966 -3.02387 -0.00122 -0.00176 3.02090 0.21391 -1.31673 3.00586 -3.03969 1.71285 -0.24774 -0.33979 1.25378 3.10731 0.02913 1.26037 -0.66918 -2.72597 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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 -0.00014 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00010 0.00012 0.00010 0.00011 0.00009 0.00011 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 -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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00014 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00003 -0.00002 0.00010 0.00012 0.00009 0.00011 0.00008 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00002 -0.00001 2.66878 2.54388 2.79783 2.60408 2.05311 2.05207 2.67027 2.52312 2.37789 3.19368 2.26936 2.09784 1.91997 1.60321 2.28197 1.55967 2.05634 1.73670 1.84293 2.18173 2.25200 2.26075 1.83370 2.18229 1.82965 1.77540 1.79236 1.93091 1.61021 2.24974 1.51933 2.05213 1.84498 2.11879 2.00668 2.15727 -0.20917 3.04571 1.36160 -1.66672 -3.10220 0.15267 0.33705 -1.26420 -3.01687 -1.31676 0.60305 2.66467 -0.17843 2.99407 -3.05559 0.11692 1.58112 -1.52956 -3.02388 -0.00122 -0.00176 3.02090 0.21391 -1.31672 3.00587 -3.03969 1.71287 -0.24773 -0.33979 1.25377 3.10729 0.02916 1.26034 -0.66920 -2.72598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.000190 0.000037 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.822342e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 4 7 9 10 10 2 4 10 3 5 6 9 9 8 13 11 12 1.4123 1.3462 1.4805 1.378 1.0865 1.0859 1.413 1.3352 1.2583 1.6901 1.2009 1.1101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 7 1 1 3 2 2 6 1 1 7 3 3 3 4 4 8 1 1 11 1 1 1 1 1 1 2 2 2 3 3 3 4 7 8 9 9 9 9 9 9 10 10 10 4 7 10 7 10 10 3 5 5 6 9 9 9 8 9 4 8 13 8 13 13 11 12 12 110.0064 91.8573 130.7475 89.3619 117.8192 99.5067 105.5924 125.0037 129.0299 129.5313 105.0632 125.0365 104.8312 101.7227 102.6944 110.6336 92.2582 128.8998 87.0523 117.5789 105.7095 121.398 114.9745 123.602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 7 10 10 2 7 10 2 4 10 2 2 4 4 7 7 1 1 5 5 2 2 2 6 6 6 1 1 1 1 7 7 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 2 2 2 2 2 2 4 4 4 7 7 7 10 10 10 10 10 10 3 3 3 3 9 9 9 9 9 9 9 9 9 8 9 9 3 5 3 5 3 5 9 9 9 8 8 8 11 12 11 12 11 12 6 9 6 9 4 8 13 4 8 13 3 8 13 9 3 4 -11.9838 174.5065 78.0132 -95.4965 -177.7421 8.7482 19.3108 -72.4335 -172.8546 -75.4432 34.5534 152.6751 -10.2292 171.541 -175.0774 6.6928 90.587 -87.6428 -173.2552 -0.0699 -0.1006 173.0847 12.2561 -75.4432 172.2231 -174.1615 98.1392 -14.1944 -19.4684 71.8363 178.0355 1.6693 72.2137 -38.3409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 159.5041 AuxInfo=1/0/N:1;2;3;9;10;13;4;7;8;11;5;6;12/rA:13nC0C0C0O0H0H0O0O0C0C0O0H0Cl0/rB:;;;;;;;;;;;;/rC:-1.7444,.1167,-.4067;-1.4021,1.2838,-1.1285;-.0316,1.3848,-1.0417;-.6357,-.603,-.1496;-2.1093,1.9977,-1.5426;.6229,2.1874,-1.3685;-1.5223,1.0487,1.371;-.2663,1.1421,1.4529;.369,.2671,-.2711;-3.0542,-.5523,-.2069;-4.0961,.0075,-.4099;-2.9851,-1.609,.1245;1.9988,-.311,.0562; 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Keep R1 and R2 ints in memory in canonical form, NReq=167242274. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 36 vectors produced by pass 0 Test12= 2.30D-14 2.38D-09 XBig12= 2.15D-01 1.18D-01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.30D-14 2.38D-09 XBig12= 4.09D-02 3.14D-02. 36 vectors produced by pass 2 Test12= 2.30D-14 2.38D-09 XBig12= 1.17D-03 4.12D-03. 36 vectors produced by pass 3 Test12= 2.30D-14 2.38D-09 XBig12= 2.33D-05 5.16D-04. 36 vectors produced by pass 4 Test12= 2.30D-14 2.38D-09 XBig12= 2.29D-07 5.33D-05. 36 vectors produced by pass 5 Test12= 2.30D-14 2.38D-09 XBig12= 1.19D-09 3.20D-06. 35 vectors produced by pass 6 Test12= 2.30D-14 2.38D-09 XBig12= 4.50D-12 2.57D-07. 8 vectors produced by pass 7 Test12= 2.30D-14 2.38D-09 XBig12= 1.54D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 259 with 36 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 135.089 -4.379 76.760 7.386 0.920 94.690 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C O H H O O C C O H Cl 13 13 13 17 1 1 17 17 13 13 17 1 35 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 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 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2.75549 2.76771 2.80748 2.84148 2.87718 2.89648 2.96272 2.97537 3.03782 3.17606 3.19156 3.32265 3.34667 3.36724 3.37207 3.45546 3.62970 3.67038 3.96636 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 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 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0.000000961 0.000000456 -0.000002001 -0.000000218 0.000001329 -0.000001454 -0.000000946 -0.000003971 0.000005947 0.000000952 0.000001109 0.000000138 -0.000000800 -0.000002381 0.000027264 -0.000009952 0.000000995 -0.000000190 0.000000443 0.000003896 0.000000132 0.000001192 0.000005038 0.000000988 0.000001244 0.000004707 -0.000029991 0.000008843 -0.000010683 159.5041 AuxInfo=1/0/N:1;2;3;9;10;13;4;7;8;11;5;6;12/rA:13nC0C0C0O0H0H0O0O0C0C0O0H0Cl0/rB:;;;;;;;;;;;;/rC:-1.7339,.106,-.4262;-1.3987,1.2868,-1.1246;-.0274,1.3916,-1.0382;-.6222,-.6084,-.1692;-2.1152,1.9974,-1.5273;.6252,2.2004,-1.3534;-1.5276,1.0304,1.3689;-.2759,1.1,1.4783;.3806,.2649,-.2895;-3.0428,-.5523,-.2133;-4.0723,-.0068,-.5044;-2.9914,-1.5568,.2567;1.9454,-.2929,.0213; Gaussian 16 GINC-CPU-4-64 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 0 159.5041 AuxInfo=1/0/N:1;2;3;9;10;13;4;7;8;11;5;6;12/rA:13nC0C0C0O0H0H0O0O0C0C0O0H0Cl0/rB:;;;;;;;;;;;;/rC:-1.7339,.106,-.4262;-1.3987,1.2868,-1.1246;-.0274,1.3916,-1.0382;-.6222,-.6084,-.1692;-2.1152,1.9974,-1.5273;.6252,2.2004,-1.3534;-1.5276,1.0304,1.3689;-.2759,1.1,1.4783;.3806,.2649,-.2895;-3.0428,-.5523,-.2133;-4.0723,-.0068,-.5044;-2.9914,-1.5568,.2567;1.9454,-.2929,.0213; 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 1 1 1 2 2 3 3 4 7 9 10 10 2 4 10 3 5 6 9 9 8 13 11 12 1.4123 1.3462 1.4805 1.378 1.0865 1.0859 1.413 1.3352 1.2583 1.6901 1.2009 1.1101 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 2 2 2 4 4 7 1 1 3 2 2 6 1 1 7 3 3 3 4 4 8 1 1 11 1 1 1 1 1 1 2 2 2 3 3 3 4 7 8 9 9 9 9 9 9 10 10 10 4 7 10 7 10 10 3 5 5 6 9 9 9 8 9 4 8 13 8 13 13 11 12 12 110.0064 91.8573 130.7475 89.3619 117.8192 99.5067 105.5924 125.0037 129.0299 129.5313 105.0632 125.0365 104.8312 101.7227 102.6944 110.6336 92.2582 128.8998 87.0523 117.5789 105.7095 121.398 114.9745 123.602 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 4 4 7 7 10 10 2 7 10 2 4 10 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 2 2 2 2 3 3 3 3 3 3 4 4 4 7 8 8 8 2 2 2 2 2 2 4 4 4 7 7 7 10 10 10 10 10 10 3 3 3 3 9 9 9 9 9 9 9 9 9 8 9 9 9 3 5 3 5 3 5 9 9 9 8 8 8 11 12 11 12 11 12 6 9 6 9 4 8 13 4 8 13 3 8 13 9 3 4 13 -11.9838 174.5065 78.0132 -95.4965 -177.7421 8.7482 19.3108 -72.4335 -172.8546 -75.4432 34.5534 152.6751 -10.2292 171.541 -175.0774 6.6928 90.587 -87.6428 -173.2552 -0.0699 -0.1006 173.0847 12.2561 -75.4432 172.2231 -174.1615 98.1392 -14.1944 -19.4684 71.8363 178.0355 1.6693 72.2137 -38.3409 -156.1864 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. -0.14944 0.00383 0.00573 0.01057 0.01303 0.01499 0.03138 0.03826 0.05237 0.06257 0.07181 0.08406 0.08753 0.09578 0.10955 0.13977 0.17512 0.19546 0.20384 0.22116 0.22676 0.29505 0.31626 0.32941 0.33705 0.35415 0.38017 0.38235 0.38771 0.48057 0.53490 0.95237 2.15801 R9 D29 D7 D23 D8 1 -0.45930 0.33931 -0.32537 -0.24070 -0.21798 R1 R7 D1 R4 D30 Angle between quadratic step and forces= 62.46 degrees. 1 2 0.00003165 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.66877 2.54389 2.79783 2.60408 2.05311 2.05207 2.67027 2.52312 2.37788 3.19382 2.26936 2.09784 1.91997 1.60321 2.28197 1.55966 2.05633 1.73672 1.84294 2.18173 2.25200 2.26075 1.83370 2.18230 1.82965 1.77540 1.79236 1.93092 1.61021 2.24973 1.51935 2.05214 1.84498 2.11880 2.00668 2.15726 -0.20916 3.04571 1.36159 -1.66673 -3.10218 0.15269 0.33704 -1.26420 -3.01688 -1.31673 0.60307 2.66468 -0.17853 2.99396 -3.05568 0.11681 1.58104 -1.52966 -3.02387 -0.00122 -0.00176 3.02090 0.21391 -1.31673 3.00586 -3.03969 1.71285 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00011 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00002 0.00009 0.00010 0.00008 0.00009 0.00007 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00011 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00002 0.00009 0.00010 0.00008 0.00009 0.00007 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00003 -0.00002 -0.00001 2.66877 2.54388 2.79783 2.60408 2.05311 2.05207 2.67027 2.52312 2.37789 3.19371 2.26936 2.09784 1.91997 1.60321 2.28197 1.55967 2.05634 1.73670 1.84293 2.18173 2.25200 2.26075 1.83370 2.18229 1.82965 1.77540 1.79236 1.93091 1.61022 2.24974 1.51934 2.05213 1.84498 2.11879 2.00668 2.15727 -0.20916 3.04571 1.36159 -1.66672 -3.10220 0.15267 0.33704 -1.26420 -3.01687 -1.31676 0.60305 2.66466 -0.17845 2.99406 -3.05560 0.11690 1.58111 -1.52957 -3.02388 -0.00122 -0.00176 3.02090 0.21391 -1.31672 3.00586 -3.03969 1.71287 -0.24773 -0.33979 1.25378 3.10730 0.02916 1.26034 -0.66920 -2.72598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.000166 0.000032 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.910214e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 4 7 9 10 10 2 4 10 3 5 6 9 9 8 13 11 12 1.4123 1.3462 1.4805 1.378 1.0865 1.0859 1.413 1.3352 1.2583 1.6901 1.2009 1.1101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 7 1 1 3 2 2 6 1 1 7 3 3 3 4 4 8 1 1 11 1 1 1 1 1 1 2 2 2 3 3 3 4 7 8 9 9 9 9 9 9 10 10 10 4 7 10 7 10 10 3 5 5 6 9 9 9 8 9 4 8 13 8 13 13 11 12 12 110.0064 91.8573 130.7475 89.3619 117.8192 99.5067 105.5924 125.0037 129.0299 129.5313 105.0632 125.0365 104.8312 101.7227 102.6944 110.6336 92.2582 128.8998 87.0523 117.5789 105.7095 121.398 114.9745 123.602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 7 10 10 2 7 10 2 4 10 2 2 4 4 7 7 1 1 5 5 2 2 2 6 6 6 1 1 1 1 7 7 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 2 2 2 2 2 2 4 4 4 7 7 7 10 10 10 10 10 10 3 3 3 3 9 9 9 9 9 9 9 9 9 8 9 9 3 5 3 5 3 5 9 9 9 8 8 8 11 12 11 12 11 12 6 9 6 9 4 8 13 4 8 13 3 8 13 9 3 4 -11.9838 174.5065 78.0132 -95.4965 -177.7421 8.7482 19.3108 -72.4335 -172.8546 -75.4432 34.5534 152.6751 -10.2292 171.541 -175.0774 6.6928 90.587 -87.6428 -173.2552 -0.0699 -0.1006 173.0847 12.2561 -75.4432 172.2231 -174.1615 98.1392 -14.1944 -19.4684 71.8363 178.0355 1.6693 72.2137 -38.3409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 13 13 13 1.00e+00 60 F 0.000000 1.412252 0.000000 2.222522 1.378022 0.000000 1.346167 2.259971 2.260325 0.000000 2.221520 1.086459 2.228215 3.295952 0.000000 3.288050 2.232279 1.085909 3.293509 2.753382 0.000000 2.029727 2.509991 2.859280 2.423036 3.109438 3.662512 0.000000 2.596344 2.840857 2.545519 2.398502 3.636153 3.168729 1.258321 0.000000 2.124857 2.215340 1.413044 1.335176 3.280652 2.222099 2.641448 2.062359 0.000000 1.480549 2.629841 3.681354 2.421664 3.014656 4.725611 2.702681 3.639702 3.520440 0.000000 2.342385 3.034090 4.312916 3.518111 2.982087 5.259079 3.325771 4.423605 4.466305 1.200896 0.000000 2.193702 3.539837 4.376650 2.587233 4.072121 5.457815 3.173852 3.990570 3.871298 1.110132 2.037187 0.000000 3.727834 3.871949 2.802228 2.593949 4.912461 3.138352 3.953302 2.999544 1.690096 5.000496 6.047374 5.101441 0.000000 2.6027275 0.7893616 0.7593978 1 -952.489299848 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111 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=167248314. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.30D-14 2.38D-09 XBig12= 1.46D+02 5.13D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.30D-14 2.38D-09 XBig12= 2.88D+01 1.30D+00. 39 vectors produced by pass 2 Test12= 2.30D-14 2.38D-09 XBig12= 8.26D-01 1.10D-01. 39 vectors produced by pass 3 Test12= 2.30D-14 2.38D-09 XBig12= 1.72D-02 1.27D-02. 39 vectors produced by pass 4 Test12= 2.30D-14 2.38D-09 XBig12= 2.47D-04 1.59D-03. 39 vectors produced by pass 5 Test12= 2.30D-14 2.38D-09 XBig12= 1.45D-06 1.15D-04. 35 vectors produced by pass 6 Test12= 2.30D-14 2.38D-09 XBig12= 5.01D-09 6.95D-06. 9 vectors produced by pass 7 Test12= 2.30D-14 2.38D-09 XBig12= 1.64D-11 3.37D-07. 3 vectors produced by pass 8 Test12= 2.30D-14 2.38D-09 XBig12= 4.66D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 281 with 42 vectors. Isotropic polarizability for W= 0.000000 96.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.421 -1.320 74.116 6.217 -4.109 83.060 134.692 -3.991 76.572 8.530 0.349 96.510 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C O H H O O C C O H Cl 13 13 13 17 1 1 17 17 13 13 17 1 35 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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 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 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