Entering Link 1 = C:\G09W\l1.exe PID= 2608. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 15-Dec-2011 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\sjn09\Chem\3rd year comp lab\Module 3\Diels-Alder\male ic\endoTS_optim2_unfrozen_IRC.chk -------------------------------------------------- # irc=(maxpoints=50,calcfc) ram1 geom=connectivity -------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=50,44=3,57=2/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=50,44=3/23(3); 2/29=1/2; 7/9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/14=-1,18=10,42=50,44=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.46707 -1.13958 -0.24324 C -0.27738 -0.70426 -1.02614 H 0.14196 -1.34894 -1.80271 C -1.46694 1.13968 -0.24327 C -0.27729 0.7042 -1.02613 H 0.14221 1.34883 -1.80267 O -1.94933 2.21967 0.05791 O -1.94957 -2.21951 0.05798 O -2.15501 0.00009 0.21838 C 1.30351 -1.35728 0.29673 C 0.84627 -0.69883 1.436 C 0.84615 0.69839 1.43616 C 1.30335 1.35717 0.29706 H 1.15354 -2.44431 0.19141 H 0.34937 -1.25475 2.2456 H 0.3491 1.25404 2.24585 H 1.1532 2.4442 0.19195 C 2.4017 -0.76137 -0.51605 H 3.37632 -1.12964 -0.08871 H 2.35233 -1.14402 -1.5701 C 2.40174 0.7616 -0.51569 H 2.35273 1.14475 -1.56957 H 3.37625 1.12959 -0.08785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian eveluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467069 -1.139583 -0.243239 2 6 0 -0.277380 -0.704259 -1.026141 3 1 0 0.141959 -1.348943 -1.802709 4 6 0 -1.466941 1.139678 -0.243268 5 6 0 -0.277289 0.704198 -1.026135 6 1 0 0.142212 1.348825 -1.802666 7 8 0 -1.949330 2.219668 0.057911 8 8 0 -1.949570 -2.219510 0.057985 9 8 0 -2.155007 0.000092 0.218377 10 6 0 1.303513 -1.357281 0.296729 11 6 0 0.846271 -0.698835 1.436004 12 6 0 0.846149 0.698394 1.436163 13 6 0 1.303350 1.357167 0.297058 14 1 0 1.153539 -2.444313 0.191408 15 1 0 0.349371 -1.254751 2.245595 16 1 0 0.349104 1.254037 2.245853 17 1 0 1.153198 2.444195 0.191953 18 6 0 2.401698 -0.761373 -0.516049 19 1 0 3.376325 -1.129635 -0.088708 20 1 0 2.352331 -1.144015 -1.570101 21 6 0 2.401741 0.761602 -0.515688 22 1 0 2.352726 1.144755 -1.569572 23 1 0 3.376254 1.129588 -0.087847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489230 0.000000 3 H 2.250501 1.092941 0.000000 4 C 2.279260 2.329817 3.348679 0.000000 5 C 2.329813 1.408457 2.234776 1.489226 0.000000 6 H 3.348698 2.234771 2.697768 2.250520 1.092944 7 O 3.407027 3.538352 4.535458 1.220568 2.503503 8 O 1.220568 2.503505 2.931649 3.407026 3.538348 9 O 1.408973 2.360174 3.343762 1.408974 2.360170 10 C 2.831092 2.162324 2.399358 3.768530 2.915236 11 C 2.892345 2.706433 3.377567 3.398681 3.048444 12 C 3.398460 3.048392 3.895865 2.892336 2.706485 13 C 3.768408 2.915311 3.616750 2.830860 2.162320 14 H 2.959531 2.560809 2.489906 4.461037 3.666442 15 H 3.083345 3.376406 4.054708 3.902143 3.864505 16 H 3.901728 3.864369 4.817600 3.083314 3.376477 17 H 4.460791 3.666479 4.403315 2.959107 2.560786 18 C 3.896771 2.727804 2.665924 4.319117 3.095974 19 H 4.845869 3.795956 3.667017 5.350785 4.194116 20 H 4.043316 2.721150 2.232005 4.643553 3.259861 21 C 4.319308 3.096288 3.349244 3.896647 2.727829 22 H 4.644157 3.260618 3.340714 4.043386 2.721470 23 H 5.350801 4.194334 4.420920 4.845700 3.796014 6 7 8 9 10 6 H 0.000000 7 O 2.931666 0.000000 8 O 4.535482 4.439178 0.000000 9 O 3.343788 2.234853 2.234852 0.000000 10 C 3.616502 4.840721 3.373868 3.716176 0.000000 11 C 3.895843 4.269916 3.468158 3.313425 1.393042 12 C 3.377662 3.468221 4.269612 3.313242 2.394429 13 C 2.399406 3.373577 4.840585 3.715922 2.714448 14 H 4.403068 5.603421 3.114101 4.113675 1.102372 15 H 4.817670 4.705483 3.316856 3.457767 2.172320 16 H 4.054910 3.316976 4.704912 3.457400 3.395432 17 H 2.490067 3.113528 5.603148 4.113218 3.805889 18 C 3.348671 5.305420 4.624847 4.677903 1.490545 19 H 4.420396 6.293006 5.438245 5.653868 2.120598 20 H 3.339606 5.698164 4.723739 4.982342 2.151873 21 C 2.665823 4.624585 5.305661 4.677895 2.521069 22 H 2.232118 4.723540 5.698857 4.982638 3.293040 23 H 3.667110 5.437956 6.293023 5.653706 3.260165 11 12 13 14 15 11 C 0.000000 12 C 1.397229 0.000000 13 C 2.394423 1.393045 0.000000 14 H 2.165670 3.394188 3.805898 0.000000 15 H 1.100632 2.171807 3.395436 2.506278 0.000000 16 H 2.171806 1.100632 2.172331 4.306467 2.508788 17 H 3.394186 2.165677 1.102371 4.888508 4.306481 18 C 2.496752 2.891675 2.521056 2.211489 3.475938 19 H 2.985215 3.474006 3.260403 2.597618 3.824536 20 H 3.391617 3.834147 3.292804 2.496155 4.310876 21 C 2.891619 2.496714 1.490542 3.512248 3.987804 22 H 3.834282 3.391675 2.151888 4.173788 4.932196 23 H 3.473624 2.984957 2.120584 4.217964 4.504669 16 17 18 19 20 16 H 0.000000 17 H 2.506301 0.000000 18 C 3.987871 3.512220 0.000000 19 H 4.505123 4.218214 1.126115 0.000000 20 H 4.932046 4.173489 1.122443 1.800915 0.000000 21 C 3.475905 2.211501 1.522975 2.170001 2.178441 22 H 4.310906 2.496075 2.178447 2.900614 2.288770 23 H 3.824301 2.597780 2.169989 2.259224 2.900822 21 22 23 21 C 0.000000 22 H 1.122444 0.000000 23 H 1.126117 1.800931 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2577917 0.8580853 0.6509480 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6207689205 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515047935104E-01 A.U. after 16 cycles Convg = 0.5817D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.77D-02 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.14D-04 Max=7.02D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.93D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.84D-05 Max=4.24D-04 LinEq1: Iter= 5 NonCon= 41 RMS=6.45D-06 Max=8.74D-05 LinEq1: Iter= 6 NonCon= 11 RMS=1.45D-06 Max=2.18D-05 LinEq1: Iter= 7 NonCon= 0 RMS=3.11D-07 Max=4.13D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22987 Alpha occ. eigenvalues -- -1.19320 -1.18302 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83217 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60026 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09392 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13823 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678883 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206893 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.826742 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678880 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206895 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826741 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.265266 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265260 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.258680 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083395 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150349 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150354 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.083408 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861284 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847287 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847284 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861277 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140040 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900623 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909899 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140038 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909894 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900625 Mulliken atomic charges: 1 1 C 0.321117 2 C -0.206893 3 H 0.173258 4 C 0.321120 5 C -0.206895 6 H 0.173259 7 O -0.265266 8 O -0.265260 9 O -0.258680 10 C -0.083395 11 C -0.150349 12 C -0.150354 13 C -0.083408 14 H 0.138716 15 H 0.152713 16 H 0.152716 17 H 0.138723 18 C -0.140040 19 H 0.099377 20 H 0.090101 21 C -0.140038 22 H 0.090106 23 H 0.099375 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321117 2 C -0.033636 4 C 0.321120 5 C -0.033636 7 O -0.265266 8 O -0.265260 9 O -0.258680 10 C 0.055321 11 C 0.002364 12 C 0.002361 13 C 0.055315 18 C 0.049437 21 C 0.049443 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.321117 2 C -0.206893 3 H 0.173258 4 C 0.321120 5 C -0.206895 6 H 0.173259 7 O -0.265266 8 O -0.265260 9 O -0.258680 10 C -0.083395 11 C -0.150349 12 C -0.150354 13 C -0.083408 14 H 0.138716 15 H 0.152713 16 H 0.152716 17 H 0.138723 18 C -0.140040 19 H 0.099377 20 H 0.090101 21 C -0.140038 22 H 0.090106 23 H 0.099375 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.321117 2 C -0.033636 3 H 0.000000 4 C 0.321120 5 C -0.033636 6 H 0.000000 7 O -0.265266 8 O -0.265260 9 O -0.258680 10 C 0.055321 11 C 0.002364 12 C 0.002361 13 C 0.055315 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.049437 19 H 0.000000 20 H 0.000000 21 C 0.049443 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= -0.0004 Z= -1.9278 Tot= 6.1663 N-N= 4.686207689205D+02 E-N=-8.394450615738D+02 KE=-4.711703269759D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.327 0.000 116.024 0.822 0.001 72.227 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006878 0.000012479 0.000006456 2 6 0.000017269 -0.000066342 0.000001630 3 1 0.000003994 0.000000920 0.000006348 4 6 -0.000007620 -0.000013318 0.000004352 5 6 0.000015432 0.000069257 0.000001885 6 1 0.000002350 -0.000001890 0.000008580 7 8 -0.000000639 -0.000004142 -0.000001801 8 8 -0.000000717 0.000004430 -0.000002322 9 8 0.000005907 -0.000000197 0.000003414 10 6 0.000008319 -0.000019499 -0.000039334 11 6 -0.000013740 0.000016464 0.000024629 12 6 -0.000013363 -0.000016786 0.000022974 13 6 0.000008997 0.000020030 -0.000037755 14 1 -0.000002042 0.000002653 -0.000001532 15 1 -0.000000701 -0.000000041 -0.000000375 16 1 -0.000000020 0.000000474 -0.000000395 17 1 -0.000001899 -0.000002676 -0.000001544 18 6 -0.000004561 0.000001500 -0.000007127 19 1 -0.000000466 0.000005190 0.000002996 20 1 -0.000002611 0.000004684 0.000006809 21 6 -0.000003364 -0.000004196 -0.000008410 22 1 -0.000003058 -0.000005930 0.000009413 23 1 -0.000000591 -0.000003065 0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069257 RMS 0.000015644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2590 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383856 -1.139593 -0.254906 2 6 0 -0.183276 -0.710664 -1.025290 3 1 0 0.209024 -1.342754 -1.827781 4 6 0 -1.383729 1.139685 -0.254937 5 6 0 -0.183187 0.710600 -1.025282 6 1 0 0.209280 1.342639 -1.827734 7 8 0 -1.867600 2.219420 0.046355 8 8 0 -1.867840 -2.219265 0.046429 9 8 0 -2.072190 0.000090 0.205550 10 6 0 1.372923 -1.353326 0.272013 11 6 0 0.927174 -0.694075 1.427677 12 6 0 0.927053 0.693632 1.427835 13 6 0 1.372762 1.353211 0.272339 14 1 0 1.232258 -2.443027 0.178474 15 1 0 0.442713 -1.257444 2.239622 16 1 0 0.442449 1.256729 2.239882 17 1 0 1.231919 2.442907 0.179020 18 6 0 2.484288 -0.761436 -0.527482 19 1 0 3.455914 -1.130968 -0.095732 20 1 0 2.438613 -1.143354 -1.582193 21 6 0 2.484331 0.761662 -0.527120 22 1 0 2.439006 1.144091 -1.581663 23 1 0 3.455842 1.130916 -0.094870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489585 0.000000 3 H 2.247771 1.094270 0.000000 4 C 2.279278 2.336305 3.342634 0.000000 5 C 2.336300 1.421264 2.239217 1.489580 0.000000 6 H 3.342655 2.239212 2.685393 2.247790 1.094273 7 O 3.407013 3.545527 4.529220 1.220957 2.502438 8 O 1.220957 2.502441 2.931603 3.407012 3.545523 9 O 1.408794 2.363924 3.337904 1.408794 2.363918 10 C 2.814810 2.125504 2.400813 3.753920 2.892100 11 C 2.893170 2.692661 3.396252 3.396195 3.036943 12 C 3.395973 3.036891 3.906593 2.893165 2.692714 13 C 3.753798 2.892175 3.610126 2.814580 2.125499 14 H 2.954795 2.540447 2.506525 4.457248 3.660311 15 H 3.094012 3.369048 4.075003 3.912153 3.863230 16 H 3.911741 3.863097 4.832978 3.093986 3.369121 17 H 4.457003 3.660348 4.405087 2.954373 2.540424 18 C 3.896131 2.714091 2.684313 4.318576 3.087089 19 H 4.842394 3.779476 3.686074 5.348211 4.183120 20 H 4.046353 2.715081 2.251919 4.645877 3.259007 21 C 4.318766 3.087401 3.361146 3.896008 2.714115 22 H 4.646479 3.259760 3.349297 4.046422 2.715395 23 H 5.348224 4.183333 4.434394 4.842225 3.779532 6 7 8 9 10 6 H 0.000000 7 O 2.931618 0.000000 8 O 4.529247 4.438685 0.000000 9 O 3.337932 2.234419 2.234416 0.000000 10 C 3.609880 4.828709 3.362035 3.702021 0.000000 11 C 3.906569 4.266998 3.470757 3.312348 1.403162 12 C 3.396343 3.470822 4.266694 3.312166 2.392648 13 C 2.400856 3.361746 4.828573 3.701769 2.706537 14 H 4.404842 5.600446 3.110967 4.109615 1.102716 15 H 4.833043 4.715564 3.327740 3.470386 2.178525 16 H 4.075199 3.327861 4.714998 3.470023 3.398629 17 H 2.506680 3.110396 5.600172 4.109160 3.799989 18 C 3.360573 5.306009 4.625544 4.677473 1.491529 19 H 4.433870 6.291668 5.435711 5.650663 2.126860 20 H 3.348190 5.701218 4.728163 4.985061 2.148922 21 C 2.684211 4.625282 5.306249 4.677465 2.519329 22 H 2.252033 4.727963 5.701910 4.985355 3.287817 23 H 3.686165 5.435423 6.291682 5.650501 3.262609 11 12 13 14 15 11 C 0.000000 12 C 1.387707 0.000000 13 C 2.392642 1.403165 0.000000 14 H 2.170810 3.390086 3.799996 0.000000 15 H 1.100609 2.168012 3.398633 2.505458 0.000000 16 H 2.168011 1.100609 2.178535 4.308294 2.514173 17 H 3.390084 2.170817 1.102716 4.885934 4.308308 18 C 2.500358 2.892312 2.519312 2.212172 3.474322 19 H 2.984321 3.470671 3.262842 2.596408 3.814348 20 H 3.397884 3.836613 3.287577 2.498879 4.313108 21 C 2.892255 2.500319 1.491526 3.512205 3.987462 22 H 3.836746 3.397940 2.148938 4.173936 4.935056 23 H 3.470289 2.984061 2.126847 4.218070 4.498117 16 17 18 19 20 16 H 0.000000 17 H 2.505480 0.000000 18 C 3.987531 3.512177 0.000000 19 H 4.498573 4.218320 1.125619 0.000000 20 H 4.934909 4.173637 1.122659 1.801284 0.000000 21 C 3.474288 2.212183 1.523098 2.170741 2.178154 22 H 4.313135 2.498798 2.178160 2.901377 2.287445 23 H 3.814110 2.596569 2.170729 2.261884 2.901584 21 22 23 21 C 0.000000 22 H 1.122661 0.000000 23 H 1.125621 1.801300 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2598844 0.8602097 0.6520472 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8211523294 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.523890366305E-01 A.U. after 14 cycles Convg = 0.4056D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000486266 -0.000053207 -0.000088207 2 6 0.007554777 -0.004785016 0.006890775 3 1 -0.000905770 0.000593403 -0.000366467 4 6 0.000484577 0.000052228 -0.000090700 5 6 0.007552423 0.004787734 0.006892243 6 1 -0.000907277 -0.000593959 -0.000364207 7 8 -0.000159736 -0.000269987 -0.000147285 8 8 -0.000159540 0.000270422 -0.000147968 9 8 0.000621794 -0.000000378 -0.001075063 10 6 -0.007513511 0.002164821 -0.008332859 11 6 -0.000808977 0.002701496 0.002129847 12 6 -0.000808059 -0.002702310 0.002127407 13 6 -0.007511431 -0.002163791 -0.008332680 14 1 -0.000080806 0.000094502 -0.000010746 15 1 0.000639895 -0.000106936 0.000224131 16 1 0.000640735 0.000107459 0.000224208 17 1 -0.000080594 -0.000094535 -0.000010755 18 6 0.000407871 -0.000070638 0.000061176 19 1 -0.000117402 -0.000044103 0.000183855 20 1 0.000186987 0.000038806 -0.000005730 21 6 0.000408912 0.000067849 0.000060138 22 1 0.000186473 -0.000040018 -0.000003063 23 1 -0.000117606 0.000046157 0.000181951 ------------------------------------------------------------------- Cartesian Forces: Max 0.008332859 RMS 0.002816590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25900 NET REACTION COORDINATE UP TO THIS POINT = 0.25900 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382915 -1.139568 -0.255210 2 6 0 -0.171137 -0.717604 -1.013364 3 1 0 0.193869 -1.335987 -1.840958 4 6 0 -1.382793 1.139659 -0.255243 5 6 0 -0.171052 0.717543 -1.013352 6 1 0 0.194118 1.335887 -1.840901 7 8 0 -1.867856 2.219170 0.046217 8 8 0 -1.868095 -2.219015 0.046289 9 8 0 -2.071422 0.000089 0.204242 10 6 0 1.360460 -1.349582 0.258517 11 6 0 0.925961 -0.689402 1.430926 12 6 0 0.925842 0.688958 1.431082 13 6 0 1.360305 1.349467 0.258842 14 1 0 1.230508 -2.442111 0.177997 15 1 0 0.454689 -1.260335 2.245224 16 1 0 0.454437 1.259627 2.245488 17 1 0 1.230174 2.441991 0.178544 18 6 0 2.484974 -0.761508 -0.527402 19 1 0 3.453855 -1.132138 -0.091894 20 1 0 2.442468 -1.142611 -1.582760 21 6 0 2.485016 0.761730 -0.527043 22 1 0 2.442842 1.143337 -1.582230 23 1 0 3.453782 1.132106 -0.091061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490388 0.000000 3 H 2.244867 1.095692 0.000000 4 C 2.279226 2.343562 3.336043 0.000000 5 C 2.343555 1.435147 2.243900 1.490379 0.000000 6 H 3.336065 2.243893 2.671875 2.244876 1.095690 7 O 3.406926 3.553338 4.522310 1.221273 2.501342 8 O 1.221273 2.501352 2.931405 3.406923 3.553332 9 O 1.408530 2.368276 3.331590 1.408529 2.368265 10 C 2.798951 2.088748 2.401856 3.739747 2.869876 11 C 2.894238 2.679360 3.414566 3.393962 3.026125 12 C 3.393736 3.026069 3.916942 2.894239 2.679413 13 C 3.739625 2.869949 3.602971 2.798730 2.088746 14 H 2.951993 2.521482 2.524739 4.454897 3.656104 15 H 3.105405 3.362233 4.095197 3.922836 3.862884 16 H 3.922434 3.862758 4.848108 3.105392 3.362310 17 H 4.454653 3.656140 4.407430 2.951582 2.521462 18 C 3.895842 2.700558 2.702706 4.318348 3.078671 19 H 4.839532 3.763178 3.705170 5.346111 4.172572 20 H 4.049192 2.708464 2.271620 4.647976 3.258050 21 C 4.318531 3.078975 3.372854 3.895722 2.700582 22 H 4.648554 3.258773 3.357360 4.049246 2.708757 23 H 5.346127 4.172782 4.447545 4.839367 3.763230 6 7 8 9 10 6 H 0.000000 7 O 2.931406 0.000000 8 O 4.522338 4.438185 0.000000 9 O 3.331612 2.233995 2.233991 0.000000 10 C 3.602729 4.816958 3.350302 3.688139 0.000000 11 C 3.916918 4.264109 3.473281 3.311262 1.413920 12 C 3.414647 3.473349 4.263806 3.311082 2.391536 13 C 2.401895 3.350017 4.816825 3.687892 2.699049 14 H 4.407190 5.598640 3.109414 4.107039 1.103173 15 H 4.848163 4.726183 3.339117 3.483606 2.185267 16 H 4.095382 3.339246 4.725630 3.483257 3.402485 17 H 2.524883 3.108850 5.598369 4.106590 3.794653 18 C 3.372294 5.306657 4.626301 4.677187 1.492659 19 H 4.447028 6.290544 5.433557 5.647859 2.133628 20 H 3.356288 5.703861 4.732167 4.987418 2.145665 21 C 2.702608 4.626040 5.306894 4.677178 2.517810 22 H 2.271727 4.731952 5.704530 4.987692 3.282460 23 H 3.705249 5.433266 6.290568 5.647702 3.265421 11 12 13 14 15 11 C 0.000000 12 C 1.378360 0.000000 13 C 2.391532 1.413922 0.000000 14 H 2.175906 3.386242 3.794660 0.000000 15 H 1.100519 2.164383 3.402487 2.504380 0.000000 16 H 2.164384 1.100519 2.185275 4.310413 2.519962 17 H 3.386241 2.175912 1.103173 4.884101 4.310425 18 C 2.504151 2.893165 2.517792 2.212623 3.472513 19 H 2.984165 3.467952 3.265629 2.594637 3.804412 20 H 3.404041 3.839016 3.282229 2.501562 4.314926 21 C 2.893109 2.504111 1.492657 3.512188 3.987034 22 H 3.839136 3.404085 2.145676 4.174157 4.937590 23 H 3.467595 2.983920 2.133618 4.217862 4.491833 16 17 18 19 20 16 H 0.000000 17 H 2.504398 0.000000 18 C 3.987102 3.512162 0.000000 19 H 4.492260 4.218091 1.125062 0.000000 20 H 4.937458 4.173873 1.122865 1.801581 0.000000 21 C 3.472474 2.212635 1.523238 2.171346 2.177812 22 H 4.314939 2.501477 2.177813 2.901902 2.285948 23 H 3.804180 2.594786 2.171348 2.264245 2.902113 21 22 23 21 C 0.000000 22 H 1.122863 0.000000 23 H 1.125063 1.801585 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2617517 0.8621993 0.6530656 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9999820511 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.551086342373E-01 A.U. after 14 cycles Convg = 0.3426D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001012576 -0.000176313 -0.000055875 2 6 0.015349885 -0.008949730 0.013940135 3 1 -0.001770534 0.001199813 -0.000655669 4 6 0.001009369 0.000175843 -0.000056844 5 6 0.015347686 0.008950563 0.013943042 6 1 -0.001770519 -0.001198802 -0.000655632 7 8 -0.000348152 -0.000594439 -0.000322437 8 8 -0.000347069 0.000594914 -0.000323212 9 8 0.001243167 -0.000000793 -0.002277902 10 6 -0.015512997 0.004637402 -0.016411225 11 6 -0.001479342 0.004312146 0.003760986 12 6 -0.001477719 -0.004312941 0.003759682 13 6 -0.015508648 -0.004636344 -0.016413229 14 1 -0.000145344 0.000239867 -0.000020396 15 1 0.001343413 -0.000223626 0.000445426 16 1 0.001344021 0.000223789 0.000445521 17 1 -0.000145036 -0.000239881 -0.000020364 18 6 0.000778626 -0.000117660 0.000106623 19 1 -0.000262253 -0.000125211 0.000393948 20 1 0.000412325 0.000084985 -0.000040299 21 6 0.000777247 0.000116317 0.000105062 22 1 0.000411578 -0.000085293 -0.000040497 23 1 -0.000262280 0.000125394 0.000393159 ------------------------------------------------------------------- Cartesian Forces: Max 0.016413229 RMS 0.005619882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25893 NET REACTION COORDINATE UP TO THIS POINT = 0.51793 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.381989 -1.139582 -0.255278 2 6 0 -0.158790 -0.724487 -1.001498 3 1 0 0.179146 -1.328302 -1.852289 4 6 0 -1.381869 1.139673 -0.255312 5 6 0 -0.158706 0.724426 -1.001484 6 1 0 0.179396 1.328209 -1.852230 7 8 0 -1.868110 2.218870 0.046034 8 8 0 -1.868349 -2.218714 0.046106 9 8 0 -2.070675 0.000089 0.202826 10 6 0 1.347745 -1.345758 0.245014 11 6 0 0.924780 -0.685508 1.433935 12 6 0 0.924663 0.685062 1.434090 13 6 0 1.347593 1.345644 0.245338 14 1 0 1.229049 -2.440916 0.177568 15 1 0 0.467501 -1.263409 2.250843 16 1 0 0.467254 1.262703 2.251109 17 1 0 1.228718 2.440796 0.178115 18 6 0 2.485572 -0.761573 -0.527309 19 1 0 3.451421 -1.133507 -0.087775 20 1 0 2.446593 -1.141797 -1.583314 21 6 0 2.485613 0.761794 -0.526950 22 1 0 2.446961 1.142520 -1.582785 23 1 0 3.451347 1.133475 -0.086949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491765 0.000000 3 H 2.241250 1.096649 0.000000 4 C 2.279254 2.351129 3.328364 0.000000 5 C 2.351121 1.448913 2.247600 1.491754 0.000000 6 H 3.328388 2.247593 2.656511 2.241259 1.096647 7 O 3.406802 3.561242 4.514124 1.221436 2.500543 8 O 1.221435 2.500556 2.930695 3.406798 3.561235 9 O 1.408190 2.372913 3.324127 1.408189 2.372900 10 C 2.782849 2.051686 2.400960 3.725384 2.847598 11 C 2.894962 2.665891 3.430513 3.391971 3.015480 12 C 3.391744 3.015424 3.925521 2.894968 2.665944 13 C 3.725263 2.847671 3.593785 2.782632 2.051686 14 H 2.949295 2.502483 2.541756 4.452515 3.651769 15 H 3.117145 3.355652 4.113764 3.933927 3.862805 16 H 3.933529 3.862681 4.861501 3.117136 3.355731 17 H 4.452272 3.651805 4.407974 2.948889 2.502463 18 C 3.895500 2.686798 2.719624 4.318081 3.070056 19 H 4.836315 3.746439 3.722800 5.343792 4.161706 20 H 4.052372 2.701976 2.290949 4.650357 3.257130 21 C 4.318261 3.070357 3.383018 3.895382 2.686820 22 H 4.650926 3.257844 3.364606 4.052423 2.702261 23 H 5.343806 4.161912 4.459156 4.836152 3.746489 6 7 8 9 10 6 H 0.000000 7 O 2.930693 0.000000 8 O 4.514156 4.437583 0.000000 9 O 3.324151 2.233518 2.233513 0.000000 10 C 3.593546 4.804986 3.338394 3.674055 0.000000 11 C 3.925498 4.261679 3.475393 3.310351 1.424206 12 C 3.430591 3.475463 4.261376 3.310173 2.391052 13 C 2.400996 3.338112 4.804854 3.673811 2.691402 14 H 4.407738 5.596721 3.108139 4.104549 1.103634 15 H 4.861553 4.737354 3.351069 3.497590 2.192023 16 H 4.113945 3.351199 4.736807 3.497248 3.406428 17 H 2.541894 3.107578 5.596452 4.104102 3.789014 18 C 3.382463 5.307194 4.626953 4.676817 1.494123 19 H 4.458643 6.289177 5.430981 5.644736 2.140386 20 H 3.363544 5.706620 4.736399 4.989981 2.142860 21 C 2.719527 4.626692 5.307429 4.676808 2.516435 22 H 2.291055 4.736181 5.707282 4.990250 3.277293 23 H 3.722876 5.430690 6.289200 5.644579 3.268323 11 12 13 14 15 11 C 0.000000 12 C 1.370570 0.000000 13 C 2.391048 1.424208 0.000000 14 H 2.180022 3.382785 3.789021 0.000000 15 H 1.100188 2.161625 3.406431 2.502988 0.000000 16 H 2.161626 1.100188 2.192030 4.312389 2.526112 17 H 3.382785 2.180028 1.103634 4.881711 4.312399 18 C 2.507655 2.894179 2.516414 2.212667 3.470242 19 H 2.983324 3.465224 3.268523 2.592038 3.793388 20 H 3.409971 3.841668 3.277061 2.504162 4.316521 21 C 2.894124 2.507615 1.494121 3.511787 3.986272 22 H 3.841786 3.410013 2.142872 4.174106 4.939986 23 H 3.464871 2.983080 2.140376 4.217208 4.484826 16 17 18 19 20 16 H 0.000000 17 H 2.503005 0.000000 18 C 3.986340 3.511761 0.000000 19 H 4.485249 4.217433 1.124450 0.000000 20 H 4.939859 4.173826 1.123048 1.801772 0.000000 21 C 3.470201 2.212679 1.523367 2.172056 2.177404 22 H 4.316529 2.504077 2.177404 2.902463 2.284317 23 H 3.793156 2.592186 2.172060 2.266982 2.902671 21 22 23 21 C 0.000000 22 H 1.123046 0.000000 23 H 1.124451 1.801776 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2636429 0.8642309 0.6540821 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1912574619 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.594901591899E-01 A.U. after 13 cycles Convg = 0.8098D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001708063 -0.000189218 0.000183884 2 6 0.021866952 -0.011449773 0.020257330 3 1 -0.002251229 0.001520467 -0.001002025 4 6 0.001704013 0.000188668 0.000182809 5 6 0.021864437 0.011450562 0.020260999 6 1 -0.002251078 -0.001519280 -0.001001785 7 8 -0.000582509 -0.000857057 -0.000524464 8 8 -0.000580994 0.000857631 -0.000525368 9 8 0.001768285 -0.000000974 -0.003515342 10 6 -0.022597448 0.007039354 -0.022855373 11 6 -0.001845110 0.004994195 0.004462916 12 6 -0.001843134 -0.004995205 0.004461282 13 6 -0.022591635 -0.007038111 -0.022858926 14 1 -0.000232104 0.000335158 -0.000078267 15 1 0.001948857 -0.000379351 0.000675201 16 1 0.001949420 0.000379675 0.000675524 17 1 -0.000231742 -0.000335150 -0.000078242 18 6 0.000882760 -0.000123629 0.000082862 19 1 -0.000421075 -0.000208703 0.000628514 20 1 0.000638049 0.000126982 -0.000070249 21 6 0.000881232 0.000122332 0.000081289 22 1 0.000637269 -0.000127226 -0.000070326 23 1 -0.000421277 0.000208653 0.000627758 ------------------------------------------------------------------- Cartesian Forces: Max 0.022858926 RMS 0.007944153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25893 NET REACTION COORDINATE UP TO THIS POINT = 0.77686 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380891 -1.139627 -0.255084 2 6 0 -0.146206 -0.730827 -0.989450 3 1 0 0.165443 -1.320046 -1.861732 4 6 0 -1.380774 1.139717 -0.255118 5 6 0 -0.146124 0.730767 -0.989434 6 1 0 0.165694 1.319961 -1.861670 7 8 0 -1.868386 2.218508 0.045787 8 8 0 -1.868624 -2.218352 0.045859 9 8 0 -2.069916 0.000088 0.201230 10 6 0 1.334607 -1.341654 0.231691 11 6 0 0.923730 -0.682476 1.436421 12 6 0 0.923614 0.682030 1.436574 13 6 0 1.334459 1.341541 0.232013 14 1 0 1.227212 -2.439240 0.176688 15 1 0 0.480939 -1.266642 2.256322 16 1 0 0.480696 1.265938 2.256590 17 1 0 1.226883 2.439120 0.177236 18 6 0 2.485983 -0.761620 -0.527268 19 1 0 3.448376 -1.135085 -0.083044 20 1 0 2.451182 -1.140965 -1.583884 21 6 0 2.486022 0.761841 -0.526911 22 1 0 2.451545 1.141687 -1.583355 23 1 0 3.448301 1.135053 -0.082222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493605 0.000000 3 H 2.237190 1.097807 0.000000 4 C 2.279344 2.358461 3.320005 0.000000 5 C 2.358452 1.461595 2.250291 1.493594 0.000000 6 H 3.320033 2.250285 2.640006 2.237200 1.097805 7 O 3.406647 3.568781 4.505158 1.221515 2.500248 8 O 1.221514 2.500263 2.929724 3.406642 3.568773 9 O 1.407809 2.377522 3.315930 1.407808 2.377508 10 C 2.766170 2.014225 2.397881 3.710456 2.824649 11 C 2.895075 2.651783 3.443734 3.390049 3.004433 12 C 3.389821 3.004376 3.932169 2.895083 2.651836 13 C 3.710334 2.824721 3.582514 2.765957 2.014225 14 H 2.945781 2.482907 2.556385 4.449380 3.646209 15 H 3.128850 3.348946 4.130467 3.945108 3.862355 16 H 3.944712 3.862234 4.873117 3.128846 3.349027 17 H 4.449137 3.646244 4.406288 2.945378 2.482889 18 C 3.894828 2.672635 2.734509 4.317518 3.060850 19 H 4.832333 3.729078 3.738395 5.340883 4.150106 20 H 4.055922 2.695921 2.309518 4.653066 3.256187 21 C 4.317695 3.061148 3.391325 3.894712 2.672656 22 H 4.653629 3.256892 3.371036 4.055970 2.696198 23 H 5.340894 4.150308 4.468928 4.832172 3.729125 6 7 8 9 10 6 H 0.000000 7 O 2.929721 0.000000 8 O 4.505194 4.436860 0.000000 9 O 3.315957 2.232972 2.232966 0.000000 10 C 3.582278 4.792544 3.326232 3.659505 0.000000 11 C 3.932147 4.259751 3.477042 3.309608 1.433426 12 C 3.443809 3.477113 4.259448 3.309432 2.390806 13 C 2.397913 3.325953 4.792413 3.659263 2.683194 14 H 4.406054 5.594147 3.106462 4.101460 1.104199 15 H 4.873167 4.748902 3.363383 3.512103 2.198523 16 H 4.130643 3.363513 4.748359 3.511766 3.410120 17 H 2.556517 3.105904 5.593878 4.101016 3.782701 18 C 3.390774 5.307550 4.627433 4.676229 1.496036 19 H 4.468419 6.287380 5.427759 5.641008 2.147032 20 H 3.369982 5.709690 4.741049 4.992891 2.140871 21 C 2.734411 4.627173 5.307783 4.676219 2.515139 22 H 2.309622 4.740828 5.710347 4.993155 3.272449 23 H 3.738467 5.427469 6.287401 5.640851 3.271134 11 12 13 14 15 11 C 0.000000 12 C 1.364506 0.000000 13 C 2.390803 1.433428 0.000000 14 H 2.182945 3.379617 3.782706 0.000000 15 H 1.099796 2.159924 3.410123 2.501356 0.000000 16 H 2.159925 1.099796 2.198531 4.314119 2.532581 17 H 3.379617 2.182951 1.104199 4.878360 4.314129 18 C 2.510572 2.895134 2.515114 2.212344 3.467509 19 H 2.981185 3.462018 3.271328 2.588794 3.780955 20 H 3.415489 3.844470 3.272215 2.506638 4.317966 21 C 2.895078 2.510531 1.496033 3.510922 3.985158 22 H 3.844585 3.415528 2.140884 4.173701 4.942313 23 H 3.461668 2.980942 2.147023 4.216141 4.476847 16 17 18 19 20 16 H 0.000000 17 H 2.501373 0.000000 18 C 3.985227 3.510897 0.000000 19 H 4.477268 4.216364 1.123839 0.000000 20 H 4.942190 4.173424 1.123188 1.801930 0.000000 21 C 3.467467 2.212356 1.523461 2.172895 2.176942 22 H 4.317970 2.506554 2.176944 2.903153 2.282652 23 H 3.780721 2.588940 2.172899 2.270138 2.903359 21 22 23 21 C 0.000000 22 H 1.123186 0.000000 23 H 1.123840 1.801934 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2657485 0.8664015 0.6551511 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4125818337 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.651819570595E-01 A.U. after 13 cycles Convg = 0.7250D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002501583 -0.000177726 0.000694592 2 6 0.026924665 -0.012797873 0.025222744 3 1 -0.002445631 0.001776152 -0.001065111 4 6 0.002496823 0.000177018 0.000693377 5 6 0.026921819 0.012798687 0.025227384 6 1 -0.002445409 -0.001774758 -0.001064925 7 8 -0.000789028 -0.001130133 -0.000793575 8 8 -0.000787105 0.001130810 -0.000794595 9 8 0.002171492 -0.000001133 -0.004740999 10 6 -0.028293436 0.009103406 -0.027614171 11 6 -0.001996786 0.004983147 0.004478268 12 6 -0.001994658 -0.004984068 0.004476480 13 6 -0.028286458 -0.009102034 -0.027618770 14 1 -0.000346186 0.000422622 -0.000180621 15 1 0.002452968 -0.000509531 0.000824892 16 1 0.002453571 0.000509905 0.000825214 17 1 -0.000345770 -0.000422611 -0.000180623 18 6 0.000667839 -0.000112752 0.000024041 19 1 -0.000610477 -0.000284692 0.000868046 20 1 0.000847748 0.000149846 -0.000085744 21 6 0.000666216 0.000111236 0.000022530 22 1 0.000846943 -0.000150041 -0.000085739 23 1 -0.000610723 0.000284524 0.000867302 ------------------------------------------------------------------- Cartesian Forces: Max 0.028293436 RMS 0.009724512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25893 NET REACTION COORDINATE UP TO THIS POINT = 1.03579 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.379589 -1.139681 -0.254635 2 6 0 -0.133472 -0.736612 -0.977238 3 1 0 0.153138 -1.311459 -1.869111 4 6 0 -1.379475 1.139771 -0.254669 5 6 0 -0.133391 0.736553 -0.977220 6 1 0 0.153391 1.311381 -1.869047 7 8 0 -1.868679 2.218094 0.045472 8 8 0 -1.868916 -2.217937 0.045544 9 8 0 -2.069145 0.000088 0.199458 10 6 0 1.321106 -1.337282 0.218558 11 6 0 0.922819 -0.680114 1.438389 12 6 0 0.922704 0.679668 1.438542 13 6 0 1.320960 1.337169 0.218877 14 1 0 1.224929 -2.437145 0.175305 15 1 0 0.494887 -1.269986 2.261548 16 1 0 0.494647 1.269284 2.261818 17 1 0 1.224603 2.437026 0.175852 18 6 0 2.486174 -0.761653 -0.527273 19 1 0 3.444699 -1.136830 -0.077690 20 1 0 2.456206 -1.140176 -1.584437 21 6 0 2.486213 0.761873 -0.526916 22 1 0 2.456564 1.140897 -1.583908 23 1 0 3.444622 1.136797 -0.076873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495803 0.000000 3 H 2.232777 1.099105 0.000000 4 C 2.279452 2.365468 3.311171 0.000000 5 C 2.365458 1.473165 2.252093 1.495790 0.000000 6 H 3.311202 2.252086 2.622841 2.232788 1.099103 7 O 3.406453 3.575915 4.495678 1.221551 2.500417 8 O 1.221550 2.500434 2.928533 3.406448 3.575906 9 O 1.407395 2.382051 3.307216 1.407393 2.382036 10 C 2.748947 1.976494 2.392316 3.694978 2.801113 11 C 2.894584 2.637081 3.454065 3.388065 2.992941 12 C 3.387835 2.992883 3.936672 2.894596 2.637135 13 C 3.694857 2.801185 3.569136 2.748738 1.976494 14 H 2.941390 2.462807 2.568178 4.445461 3.639465 15 H 3.140353 3.342014 4.144980 3.956199 3.861419 16 H 3.955807 3.861300 4.882770 3.140353 3.342096 17 H 4.445218 3.639500 4.402391 2.940992 2.462789 18 C 3.893759 2.658127 2.746975 4.316591 3.051097 19 H 4.827533 3.711155 3.751540 5.337311 4.137807 20 H 4.059766 2.690351 2.326907 4.656059 3.255279 21 C 4.316766 3.051393 3.397562 3.893644 2.658146 22 H 4.656616 3.255976 3.376561 4.059812 2.690620 23 H 5.337318 4.138004 4.476599 4.827373 3.711199 6 7 8 9 10 6 H 0.000000 7 O 2.928528 0.000000 8 O 4.495717 4.436031 0.000000 9 O 3.307245 2.232364 2.232357 0.000000 10 C 3.568903 4.779684 3.313869 3.644547 0.000000 11 C 3.936650 4.258202 3.478319 3.308999 1.441697 12 C 3.454135 3.478393 4.257898 3.308824 2.390642 13 C 2.392345 3.313593 4.779554 3.644308 2.674450 14 H 4.402161 5.590931 3.104314 4.097757 1.104908 15 H 4.882817 4.760687 3.375923 3.526978 2.204762 16 H 4.145151 3.376054 4.760149 3.526645 3.413522 17 H 2.568304 3.103759 5.590663 4.097316 3.775782 18 C 3.397014 5.307699 4.627709 4.675395 1.498331 19 H 4.476093 6.285115 5.423881 5.636654 2.153507 20 H 3.375514 5.713074 4.746060 4.996127 2.139648 21 C 2.746877 4.627449 5.307931 4.675385 2.513893 22 H 2.327010 4.745836 5.713726 4.996387 3.267953 23 H 3.751609 5.423591 6.285134 5.636497 3.273784 11 12 13 14 15 11 C 0.000000 12 C 1.359781 0.000000 13 C 2.390639 1.441700 0.000000 14 H 2.184906 3.376630 3.775787 0.000000 15 H 1.099393 2.159054 3.413526 2.499526 0.000000 16 H 2.159055 1.099393 2.204770 4.315608 2.539271 17 H 3.376630 2.184911 1.104907 4.874171 4.315617 18 C 2.512878 2.895906 2.513865 2.211702 3.464267 19 H 2.977745 3.458191 3.273972 2.584996 3.767115 20 H 3.420587 3.847319 3.267716 2.508957 4.319170 21 C 2.895851 2.512836 1.498328 3.509653 3.983637 22 H 3.847432 3.420623 2.139662 4.173025 4.944499 23 H 3.457842 2.977502 2.153498 4.214699 4.467857 16 17 18 19 20 16 H 0.000000 17 H 2.499542 0.000000 18 C 3.983706 3.509628 0.000000 19 H 4.468277 4.214921 1.123233 0.000000 20 H 4.944380 4.172750 1.123288 1.802059 0.000000 21 C 3.464223 2.211714 1.523526 2.173839 2.176475 22 H 4.319168 2.508871 2.176477 2.903988 2.281073 23 H 3.766879 2.585140 2.173843 2.273627 2.904191 21 22 23 21 C 0.000000 22 H 1.123285 0.000000 23 H 1.123234 1.802063 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2680922 0.8687177 0.6562786 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6660151791 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.718588983679E-01 A.U. after 13 cycles Convg = 0.4177D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003366610 -0.000168711 0.001389500 2 6 0.030770414 -0.013302149 0.029126383 3 1 -0.002417023 0.001959820 -0.000939701 4 6 0.003361241 0.000167846 0.001388228 5 6 0.030767353 0.013303196 0.029131703 6 1 -0.002416811 -0.001958374 -0.000939415 7 8 -0.000951109 -0.001418776 -0.001116594 8 8 -0.000948782 0.001419528 -0.001117692 9 8 0.002486401 -0.000001285 -0.005927999 10 6 -0.032828817 0.010859739 -0.031019499 11 6 -0.001985353 0.004486243 0.003991946 12 6 -0.001983170 -0.004486974 0.003990104 13 6 -0.032820857 -0.010858329 -0.031024967 14 1 -0.000484630 0.000526172 -0.000312767 15 1 0.002864150 -0.000606349 0.000892326 16 1 0.002864758 0.000606794 0.000892654 17 1 -0.000484152 -0.000526145 -0.000312802 18 6 0.000200097 -0.000090065 -0.000062279 19 1 -0.000818356 -0.000351553 0.001106430 20 1 0.001039553 0.000154787 -0.000088784 21 6 0.000198434 0.000088285 -0.000063744 22 1 0.001038707 -0.000154957 -0.000088698 23 1 -0.000818661 0.000351256 0.001105667 ------------------------------------------------------------------- Cartesian Forces: Max 0.032828817 RMS 0.011075197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25894 NET REACTION COORDINATE UP TO THIS POINT = 1.29473 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378066 -1.139735 -0.253929 2 6 0 -0.120653 -0.741897 -0.964883 3 1 0 0.142434 -1.302733 -1.874470 4 6 0 -1.377953 1.139825 -0.253964 5 6 0 -0.120573 0.741838 -0.964863 6 1 0 0.142687 1.302662 -1.874404 7 8 0 -1.868983 2.217630 0.045086 8 8 0 -1.869220 -2.217473 0.045157 9 8 0 -2.068366 0.000088 0.197516 10 6 0 1.307320 -1.332686 0.205610 11 6 0 0.922035 -0.678291 1.439873 12 6 0 0.921921 0.677844 1.440025 13 6 0 1.307178 1.332574 0.205928 14 1 0 1.222177 -2.434672 0.173400 15 1 0 0.509182 -1.273388 2.266403 16 1 0 0.508945 1.272688 2.266675 17 1 0 1.221853 2.434553 0.173947 18 6 0 2.486122 -0.761672 -0.527317 19 1 0 3.440393 -1.138700 -0.071751 20 1 0 2.461599 -1.139477 -1.584944 21 6 0 2.486160 0.761892 -0.526961 22 1 0 2.461953 1.140197 -1.584414 23 1 0 3.440314 1.138665 -0.070938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498272 0.000000 3 H 2.228147 1.100500 0.000000 4 C 2.279560 2.372148 3.302076 0.000000 5 C 2.372136 1.483734 2.253182 1.498258 0.000000 6 H 3.302111 2.253175 2.605395 2.228159 1.100498 7 O 3.406216 3.582666 4.485917 1.221558 2.500979 8 O 1.221558 2.500999 2.927194 3.406210 3.582656 9 O 1.406951 2.386483 3.298197 1.406949 2.386465 10 C 2.731246 1.938606 2.384238 3.679023 2.777145 11 C 2.893503 2.621850 3.461585 3.385938 2.981032 12 C 3.385707 2.980974 3.939056 2.893518 2.621903 13 C 3.678901 2.777216 3.553804 2.731041 1.938606 14 H 2.936109 2.442205 2.576994 4.440760 3.631643 15 H 3.151450 3.334723 4.157185 3.967004 3.859897 16 H 3.966615 3.859781 4.890419 3.151453 3.334806 17 H 4.440517 3.631678 4.396415 2.935715 2.442188 18 C 3.892251 2.643318 2.756889 4.315263 3.040863 19 H 4.821902 3.692721 3.762079 5.333043 4.124870 20 H 4.063820 2.685251 2.342862 4.659280 3.254452 21 C 4.315434 3.041156 3.401692 3.892137 2.643335 22 H 4.659831 3.255142 3.381155 4.063863 2.685512 23 H 5.333046 4.125062 4.482094 4.821743 3.692762 6 7 8 9 10 6 H 0.000000 7 O 2.927188 0.000000 8 O 4.485960 4.435103 0.000000 9 O 3.298228 2.231699 2.231692 0.000000 10 C 3.553574 4.766489 3.301363 3.629271 0.000000 11 C 3.939034 4.256944 3.479284 3.308497 1.449166 12 C 3.461653 3.479359 4.256640 3.308323 2.390511 13 C 2.384264 3.301090 4.766360 3.629034 2.665260 14 H 4.396188 5.587097 3.101670 4.093447 1.105740 15 H 4.890463 4.772538 3.388514 3.542003 2.210748 16 H 4.157352 3.388645 4.772005 3.541675 3.416630 17 H 2.577114 3.101117 5.586829 4.093008 3.768341 18 C 3.401148 5.307620 4.627751 4.674294 1.500937 19 H 4.481592 6.282363 5.419355 5.631676 2.159760 20 H 3.380116 5.716740 4.751347 4.999636 2.139106 21 C 2.756791 4.627492 5.307850 4.674283 2.512684 22 H 2.342965 4.751120 5.717387 4.999892 3.263819 23 H 3.762144 5.419065 6.282380 5.631517 3.276236 11 12 13 14 15 11 C 0.000000 12 C 1.356135 0.000000 13 C 2.390509 1.449169 0.000000 14 H 2.186073 3.373759 3.768345 0.000000 15 H 1.098972 2.158833 3.416635 2.497520 0.000000 16 H 2.158834 1.098971 2.210756 4.316830 2.546075 17 H 3.373760 2.186078 1.105740 4.869225 4.316838 18 C 2.514589 2.896441 2.512653 2.210767 3.460493 19 H 2.973064 3.453694 3.276417 2.580722 3.751946 20 H 3.425269 3.850156 3.263579 2.511070 4.320039 21 C 2.896385 2.514546 1.500934 3.508016 3.981669 22 H 3.850267 3.425303 2.139121 4.172127 4.946463 23 H 3.453347 2.972822 2.159751 4.212905 4.457880 16 17 18 19 20 16 H 0.000000 17 H 2.497534 0.000000 18 C 3.981739 3.507991 0.000000 19 H 4.458298 4.213125 1.122642 0.000000 20 H 4.946349 4.171853 1.123349 1.802163 0.000000 21 C 3.460447 2.210778 1.523564 2.174862 2.176037 22 H 4.320033 2.510984 2.176039 2.904973 2.279674 23 H 3.751709 2.580865 2.174867 2.277365 2.905173 21 22 23 21 C 0.000000 22 H 1.123347 0.000000 23 H 1.122642 1.802166 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2706660 0.8711785 0.6574635 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9511318578 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.792830629598E-01 A.U. after 13 cycles Convg = 0.3010D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004276336 -0.000154918 0.002173010 2 6 0.033690536 -0.013291788 0.032257079 3 1 -0.002242191 0.002078890 -0.000710570 4 6 0.004270453 0.000153905 0.002171735 5 6 0.033687286 0.013293096 0.032263083 6 1 -0.002241997 -0.002077379 -0.000710290 7 8 -0.001069341 -0.001702869 -0.001469960 8 8 -0.001066609 0.001703671 -0.001471114 9 8 0.002747392 -0.000001434 -0.007055046 10 6 -0.036460543 0.012354417 -0.033461272 11 6 -0.001868122 0.003835964 0.003205171 12 6 -0.001865918 -0.003836425 0.003203331 13 6 -0.036451746 -0.012353002 -0.033467438 14 1 -0.000637067 0.000628552 -0.000459201 15 1 0.003193307 -0.000681357 0.000902905 16 1 0.003193907 0.000681869 0.000903219 17 1 -0.000636518 -0.000628514 -0.000459271 18 6 -0.000436243 -0.000061250 -0.000160794 19 1 -0.001033473 -0.000407503 0.001336218 20 1 0.001211603 0.000145256 -0.000082072 21 6 -0.000437934 0.000059163 -0.000162237 22 1 0.001210712 -0.000145421 -0.000081905 23 1 -0.001033827 0.000407078 0.001335421 ------------------------------------------------------------------- Cartesian Forces: Max 0.036460543 RMS 0.012119319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25895 NET REACTION COORDINATE UP TO THIS POINT = 1.55368 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.376316 -1.139785 -0.252977 2 6 0 -0.107804 -0.746741 -0.952403 3 1 0 0.133371 -1.294006 -1.877969 4 6 0 -1.376206 1.139874 -0.253012 5 6 0 -0.107725 0.746682 -0.952381 6 1 0 0.133625 1.293942 -1.877902 7 8 0 -1.869291 2.217121 0.044628 8 8 0 -1.869527 -2.216964 0.044699 9 8 0 -2.067575 0.000087 0.195413 10 6 0 1.293318 -1.327908 0.192846 11 6 0 0.921369 -0.676881 1.440913 12 6 0 0.921256 0.676434 1.441064 13 6 0 1.293180 1.327797 0.193161 14 1 0 1.218954 -2.431875 0.170997 15 1 0 0.523719 -1.276815 2.270822 16 1 0 0.523484 1.276117 2.271095 17 1 0 1.218632 2.431756 0.171544 18 6 0 2.485818 -0.761680 -0.527395 19 1 0 3.435473 -1.140659 -0.065265 20 1 0 2.467308 -1.138899 -1.585381 21 6 0 2.485855 0.761898 -0.527040 22 1 0 2.467658 1.139617 -1.584850 23 1 0 3.435393 1.140621 -0.064455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500935 0.000000 3 H 2.223407 1.101970 0.000000 4 C 2.279659 2.378510 3.292884 0.000000 5 C 2.378497 1.493423 2.253720 1.500920 0.000000 6 H 3.292921 2.253713 2.587948 2.223420 1.101968 7 O 3.405938 3.589065 4.476054 1.221550 2.501866 8 O 1.221550 2.501887 2.925766 3.405931 3.589055 9 O 1.406485 2.390803 3.289036 1.406482 2.390784 10 C 2.713134 1.900656 2.373795 3.662663 2.752888 11 C 2.891868 2.606154 3.466520 3.383613 2.968741 12 C 3.383380 2.968682 3.939464 2.891886 2.606207 13 C 3.662541 2.752958 3.536748 2.712933 1.900656 14 H 2.929962 2.421154 2.582924 4.435316 3.622883 15 H 3.162036 3.327007 4.167149 3.977416 3.857758 16 H 3.977030 3.857645 4.896168 3.162041 3.327090 17 H 4.435073 3.622917 4.388576 2.929572 2.421136 18 C 3.890289 2.628255 2.764313 4.313516 3.030220 19 H 4.815450 3.673826 3.770052 5.328071 4.111361 20 H 4.068015 2.680606 2.357314 4.662683 3.253751 21 C 4.313685 3.030510 3.403812 3.890177 2.628270 22 H 4.663228 3.254434 3.384869 4.068056 2.680860 23 H 5.328071 4.111548 4.485487 4.815292 3.673865 6 7 8 9 10 6 H 0.000000 7 O 2.925758 0.000000 8 O 4.476101 4.434086 0.000000 9 O 3.289070 2.230985 2.230976 0.000000 10 C 3.536522 4.753031 3.288762 3.613749 0.000000 11 C 3.939443 4.255895 3.479996 3.308073 1.455971 12 C 3.466586 3.480073 4.255591 3.307900 2.390369 13 C 2.373819 3.288493 4.752903 3.613515 2.655705 14 H 4.388352 5.582687 3.098524 4.088558 1.106684 15 H 4.896210 4.784352 3.401049 3.557050 2.216501 16 H 4.167312 3.401179 4.783823 3.556726 3.419461 17 H 2.583039 3.097975 5.582420 4.088122 3.760466 18 C 3.403272 5.307301 4.627545 4.672914 1.503801 19 H 4.484990 6.279116 5.414199 5.626082 2.165759 20 H 3.383837 5.720655 4.756839 5.003367 2.139175 21 C 2.764215 4.627286 5.307529 4.672903 2.511508 22 H 2.357415 4.756610 5.721297 5.003619 3.260055 23 H 3.770115 5.413910 6.279130 5.625923 3.278463 11 12 13 14 15 11 C 0.000000 12 C 1.353314 0.000000 13 C 2.390368 1.455975 0.000000 14 H 2.186607 3.370946 3.760469 0.000000 15 H 1.098543 2.159100 3.419465 2.495352 0.000000 16 H 2.159101 1.098542 2.216509 4.317789 2.552932 17 H 3.370947 2.186611 1.106684 4.863630 4.317797 18 C 2.515736 2.896697 2.511473 2.209581 3.456185 19 H 2.967218 3.448498 3.278640 2.576047 3.735526 20 H 3.429554 3.852931 3.259812 2.512974 4.320516 21 C 2.896642 2.515692 1.503797 3.506063 3.979241 22 H 3.853039 3.429585 2.139190 4.171069 4.948156 23 H 3.448153 2.966975 2.165751 4.210791 4.446949 16 17 18 19 20 16 H 0.000000 17 H 2.495365 0.000000 18 C 3.979311 3.506038 0.000000 19 H 4.447366 4.211010 1.122067 0.000000 20 H 4.948046 4.170797 1.123375 1.802249 0.000000 21 C 3.456137 2.209592 1.523578 2.175944 2.175651 22 H 4.320504 2.512887 2.175654 2.906108 2.278516 23 H 3.735287 2.576189 2.175949 2.281280 2.906306 21 22 23 21 C 0.000000 22 H 1.123372 0.000000 23 H 1.122068 1.802252 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2734544 0.8737779 0.6587037 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2664684302 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.872856127210E-01 A.U. after 12 cycles Convg = 0.7826D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005193229 -0.000135638 0.002982178 2 6 0.035869795 -0.013010198 0.034774829 3 1 -0.001984042 0.002147981 -0.000434671 4 6 0.005186920 0.000134492 0.002980948 5 6 0.035866400 0.013011854 0.034781375 6 1 -0.001983890 -0.002146463 -0.000434340 7 8 -0.001144449 -0.001971789 -0.001836647 8 8 -0.001141304 0.001972620 -0.001837838 9 8 0.002980078 -0.000001580 -0.008109653 10 6 -0.039340543 0.013592793 -0.035199945 11 6 -0.001691269 0.003191200 0.002282191 12 6 -0.001689057 -0.003191356 0.002280363 13 6 -0.039331039 -0.013591389 -0.035206681 14 1 -0.000792326 0.000722296 -0.000606432 15 1 0.003455986 -0.000738183 0.000870349 16 1 0.003456567 0.000738761 0.000870643 17 1 -0.000791701 -0.000722244 -0.000606534 18 6 -0.001172600 -0.000030445 -0.000258436 19 1 -0.001247509 -0.000452019 0.001551445 20 1 0.001361951 0.000124605 -0.000067051 21 6 -0.001174304 0.000028012 -0.000259884 22 1 0.001361013 -0.000124782 -0.000066811 23 1 -0.001247906 0.000451472 0.001550603 ------------------------------------------------------------------- Cartesian Forces: Max 0.039340543 RMS 0.012929707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25895 NET REACTION COORDINATE UP TO THIS POINT = 1.81263 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.374343 -1.139828 -0.251794 2 6 0 -0.094971 -0.751209 -0.939816 3 1 0 0.125874 -1.285363 -1.879835 4 6 0 -1.374235 1.139917 -0.251830 5 6 0 -0.094894 0.751151 -0.939792 6 1 0 0.126129 1.285305 -1.879766 7 8 0 -1.869597 2.216571 0.044098 8 8 0 -1.869832 -2.216414 0.044168 9 8 0 -2.066767 0.000087 0.193156 10 6 0 1.279158 -1.322988 0.180259 11 6 0 0.920811 -0.675783 1.441555 12 6 0 0.920699 0.675336 1.441705 13 6 0 1.279023 1.322877 0.180571 14 1 0 1.215277 -2.428809 0.168134 15 1 0 0.538444 -1.280252 2.274776 16 1 0 0.538211 1.279557 2.275051 17 1 0 1.214958 2.428690 0.168681 18 6 0 2.485261 -0.761676 -0.527501 19 1 0 3.429958 -1.142677 -0.058268 20 1 0 2.473286 -1.138458 -1.585728 21 6 0 2.485298 0.761894 -0.527146 22 1 0 2.473632 1.139176 -1.585196 23 1 0 3.429875 1.142636 -0.057462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503726 0.000000 3 H 2.218637 1.103507 0.000000 4 C 2.279744 2.384575 3.283704 0.000000 5 C 2.384561 1.502360 2.253843 1.503710 0.000000 6 H 3.283745 2.253837 2.570667 2.218650 1.103505 7 O 3.405619 3.595150 4.466203 1.221532 2.503011 8 O 1.221532 2.503035 2.924293 3.405611 3.595139 9 O 1.406000 2.395006 3.279840 1.405996 2.394985 10 C 2.694678 1.862721 2.361243 3.645970 2.728477 11 C 2.889724 2.590064 3.469171 3.381058 2.956114 12 C 3.380825 2.956055 3.938111 2.889744 2.590117 13 C 3.645848 2.728546 3.518230 2.694481 1.862722 14 H 2.923003 2.399718 2.586203 4.429193 3.613336 15 H 3.172070 3.318841 4.175049 3.987392 3.855017 16 H 3.987008 3.854906 4.900195 3.172078 3.318922 17 H 4.428951 3.613370 4.379123 2.922617 2.399700 18 C 3.887874 2.612989 2.769433 4.311353 3.019244 19 H 4.808198 3.654517 3.775637 5.322403 4.097346 20 H 4.072301 2.676399 2.370321 4.666230 3.253215 21 C 4.311519 3.019531 3.404102 3.887763 2.613003 22 H 4.666769 3.253889 3.387797 4.072340 2.676647 23 H 5.322398 4.097529 4.486942 4.808042 3.654554 6 7 8 9 10 6 H 0.000000 7 O 2.924284 0.000000 8 O 4.466253 4.432985 0.000000 9 O 3.279876 2.230224 2.230215 0.000000 10 C 3.518007 4.739376 3.276106 3.598043 0.000000 11 C 3.938091 4.254995 3.480507 3.307707 1.462243 12 C 3.469233 3.480584 4.254691 3.307535 2.390197 13 C 2.361264 3.275840 4.739249 3.597811 2.645865 14 H 4.378902 5.577759 3.094895 4.083133 1.107731 15 H 4.900235 4.796077 3.413474 3.572049 2.222045 16 H 4.175207 3.413604 4.795552 3.571728 3.422046 17 H 2.586313 3.094350 5.577493 4.082700 3.752246 18 C 3.403565 5.306739 4.627084 4.671252 1.506878 19 H 4.486450 6.275373 5.408436 5.619885 2.171484 20 H 3.386773 5.724788 4.762481 5.007275 2.139791 21 C 2.769335 4.626826 5.306965 4.671241 2.510364 22 H 2.370421 4.762250 5.725425 5.007523 3.256663 23 H 3.775697 5.408147 6.275384 5.619725 3.280457 11 12 13 14 15 11 C 0.000000 12 C 1.351119 0.000000 13 C 2.390196 1.462247 0.000000 14 H 2.186644 3.368157 3.752249 0.000000 15 H 1.098110 2.159734 3.422051 2.493035 0.000000 16 H 2.159734 1.098109 2.222054 4.318506 2.559809 17 H 3.368157 2.186648 1.107731 4.857500 4.318514 18 C 2.516359 2.896660 2.510327 2.208190 3.451344 19 H 2.960283 3.442597 3.280628 2.571032 3.717912 20 H 3.433466 3.855611 3.256417 2.514683 4.320557 21 C 2.896605 2.516315 1.506873 3.503849 3.976351 22 H 3.855717 3.433494 2.139806 4.169910 4.949542 23 H 3.442252 2.960040 2.171477 4.208392 4.435098 16 17 18 19 20 16 H 0.000000 17 H 2.493048 0.000000 18 C 3.976423 3.503824 0.000000 19 H 4.435515 4.208609 1.121513 0.000000 20 H 4.949437 4.169639 1.123366 1.802324 0.000000 21 C 3.451294 2.208201 1.523570 2.177066 2.175334 22 H 4.320540 2.514596 2.175338 2.907391 2.277635 23 H 3.717672 2.571173 2.177071 2.285313 2.907585 21 22 23 21 C 0.000000 22 H 1.123364 0.000000 23 H 1.121514 1.802327 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2764341 0.8765060 0.6599953 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6097996070 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.957299040353E-01 A.U. after 12 cycles Convg = 0.6433D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006082258 -0.000112981 0.003776398 2 6 0.037360657 -0.012578462 0.036708617 3 1 -0.001687984 0.002181769 -0.000144839 4 6 0.006075590 0.000111709 0.003775230 5 6 0.037357150 0.012580492 0.036715656 6 1 -0.001687870 -0.002180240 -0.000144504 7 8 -0.001178961 -0.002218991 -0.002203943 8 8 -0.001175402 0.002219844 -0.002205158 9 8 0.003200240 -0.000001725 -0.009083753 10 6 -0.041499048 0.014550487 -0.036332720 11 6 -0.001478694 0.002619377 0.001323666 12 6 -0.001476476 -0.002619220 0.001321853 13 6 -0.041488956 -0.014549092 -0.036339881 14 1 -0.000941415 0.000802201 -0.000745049 15 1 0.003663301 -0.000780601 0.000806559 16 1 0.003663861 0.000781241 0.000806828 17 1 -0.000940712 -0.000802138 -0.000745174 18 6 -0.001957331 0.000000163 -0.000347032 19 1 -0.001454310 -0.000485311 0.001748010 20 1 0.001489433 0.000095782 -0.000044840 21 6 -0.001959038 -0.000002963 -0.000348501 22 1 0.001488448 -0.000095986 -0.000044535 23 1 -0.001454740 0.000484645 0.001747114 ------------------------------------------------------------------- Cartesian Forces: Max 0.041499048 RMS 0.013525108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25896 NET REACTION COORDINATE UP TO THIS POINT = 2.07160 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372150 -1.139863 -0.250391 2 6 0 -0.082196 -0.755360 -0.927137 3 1 0 0.119803 -1.276829 -1.880296 4 6 0 -1.372045 1.139952 -0.250428 5 6 0 -0.082120 0.755303 -0.927110 6 1 0 0.120059 1.276777 -1.880226 7 8 0 -1.869897 2.215981 0.043494 8 8 0 -1.870130 -2.215824 0.043564 9 8 0 -2.065934 0.000086 0.190745 10 6 0 1.264888 -1.317966 0.167840 11 6 0 0.920353 -0.674920 1.441845 12 6 0 0.920241 0.674473 1.441995 13 6 0 1.264756 1.317855 0.168150 14 1 0 1.211168 -2.425528 0.164856 15 1 0 0.553365 -1.283701 2.278267 16 1 0 0.553134 1.283008 2.278543 17 1 0 1.210852 2.425409 0.165402 18 6 0 2.484457 -0.761663 -0.527631 19 1 0 3.423852 -1.144736 -0.050776 20 1 0 2.479510 -1.138166 -1.585971 21 6 0 2.484493 0.761880 -0.527276 22 1 0 2.479852 1.138883 -1.585437 23 1 0 3.423768 1.144693 -0.049974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506588 0.000000 3 H 2.213882 1.105100 0.000000 4 C 2.279815 2.390366 3.274586 0.000000 5 C 2.390351 1.510663 2.253641 1.506572 0.000000 6 H 3.274629 2.253634 2.553606 2.213896 1.105098 7 O 3.405262 3.600954 4.456411 1.221510 2.504356 8 O 1.221510 2.504381 2.922805 3.405253 3.600942 9 O 1.405497 2.399078 3.270653 1.405492 2.399056 10 C 2.675931 1.824866 2.346865 3.629011 2.704032 11 C 2.887111 2.573646 3.469842 3.378259 2.943202 12 C 3.378024 2.943143 3.935213 2.887133 2.573698 13 C 3.628889 2.704100 3.498491 2.675738 1.824866 14 H 2.915287 2.377961 2.587128 4.422453 3.603147 15 H 3.181574 3.310242 4.181109 3.996948 3.851730 16 H 3.996566 3.851620 4.902702 3.181584 3.310323 17 H 4.422211 3.603181 4.368276 2.914905 2.377943 18 C 3.885011 2.597567 2.772487 4.308780 3.008004 19 H 4.800157 3.634831 3.779065 5.316040 4.082885 20 H 4.076649 2.672629 2.382031 4.669900 3.252887 21 C 4.308943 3.008289 3.402757 3.884902 2.597579 22 H 4.670434 3.253553 3.390050 4.076685 2.672870 23 H 5.316032 4.083063 4.486650 4.800002 3.634865 6 7 8 9 10 6 H 0.000000 7 O 2.922794 0.000000 8 O 4.456465 4.431805 0.000000 9 O 3.270691 2.229418 2.229408 0.000000 10 C 3.498271 4.725581 3.263424 3.582200 0.000000 11 C 3.935194 4.254197 3.480858 3.307385 1.468094 12 C 3.469902 3.480937 4.253892 3.307214 2.389993 13 C 2.346884 3.263161 4.725455 3.581972 2.635821 14 H 4.368059 5.572369 3.090806 4.077213 1.108868 15 H 4.902741 4.807721 3.425796 3.587002 2.227407 16 H 4.181263 3.425925 4.807200 3.586685 3.424431 17 H 2.587234 3.090264 5.572104 4.076783 3.743766 18 C 3.402224 5.305935 4.626367 4.669302 1.510132 19 H 4.486164 6.271131 5.402072 5.613083 2.176908 20 H 3.389033 5.729118 4.768239 5.011327 2.140909 21 C 2.772389 4.626110 5.306159 4.669290 2.509259 22 H 2.382130 4.768005 5.729752 5.011572 3.253648 23 H 3.779122 5.401785 6.271139 5.612922 3.282208 11 12 13 14 15 11 C 0.000000 12 C 1.349393 0.000000 13 C 2.389993 1.468098 0.000000 14 H 2.186299 3.365372 3.743768 0.000000 15 H 1.097677 2.160647 3.424436 2.490579 0.000000 16 H 2.160647 1.097677 2.227415 4.319019 2.566709 17 H 3.365374 2.186304 1.108869 4.850937 4.319026 18 C 2.516502 2.896323 2.509219 2.206637 3.445969 19 H 2.952314 3.435980 3.282374 2.565716 3.699115 20 H 3.437039 3.858181 3.253399 2.516225 4.320134 21 C 2.896268 2.516457 1.510127 3.501425 3.973000 22 H 3.858284 3.437064 2.140925 4.168706 4.950604 23 H 3.435637 2.952071 2.176900 4.205737 4.422331 16 17 18 19 20 16 H 0.000000 17 H 2.490590 0.000000 18 C 3.973072 3.501399 0.000000 19 H 4.422747 4.205953 1.120981 0.000000 20 H 4.950503 4.168437 1.123327 1.802400 0.000000 21 C 3.445917 2.206648 1.523544 2.178218 2.175094 22 H 4.320111 2.516138 2.175098 2.908820 2.277048 23 H 3.698873 2.565856 2.178223 2.289429 2.909012 21 22 23 21 C 0.000000 22 H 1.123324 0.000000 23 H 1.120982 1.802403 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2795809 0.8793531 0.6613342 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9789014108 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.104478713205 A.U. after 12 cycles Convg = 0.7360D-08 -V/T = 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006910417 -0.000089789 0.004528560 2 6 0.038094604 -0.012021092 0.037984748 3 1 -0.001383413 0.002187820 0.000134317 4 6 0.006903442 0.000088410 0.004527486 5 6 0.038091050 0.012023542 0.037992140 6 1 -0.001383339 -0.002186302 0.000134685 7 8 -0.001176628 -0.002438891 -0.002561536 8 8 -0.001172651 0.002439747 -0.002562768 9 8 0.003414095 -0.000001861 -0.009968930 10 6 -0.042853919 0.015172248 -0.036825753 11 6 -0.001238946 0.002132553 0.000391066 12 6 -0.001236720 -0.002132081 0.000389273 13 6 -0.042843385 -0.015170868 -0.036833192 14 1 -0.001077384 0.000862690 -0.000868600 15 1 0.003822296 -0.000809583 0.000718901 16 1 0.003822836 0.000810277 0.000719141 17 1 -0.001076601 -0.000862615 -0.000868741 18 6 -0.002750406 0.000029205 -0.000420763 19 1 -0.001648687 -0.000507149 0.001922202 20 1 0.001592807 0.000061115 -0.000015781 21 6 -0.002752109 -0.000032390 -0.000422281 22 1 0.001591781 -0.000061360 -0.000015426 23 1 -0.001649140 0.000506374 0.001921255 ------------------------------------------------------------------- Cartesian Forces: Max 0.042853919 RMS 0.013880745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 2.33056 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369734 -1.139892 -0.248772 2 6 0 -0.069521 -0.759239 -0.914378 3 1 0 0.114983 -1.268381 -1.879569 4 6 0 -1.369631 1.139980 -0.248809 5 6 0 -0.069446 0.759183 -0.914348 6 1 0 0.115239 1.268335 -1.879497 7 8 0 -1.870186 2.215351 0.042815 8 8 0 -1.870419 -2.215193 0.042884 9 8 0 -2.065063 0.000086 0.188167 10 6 0 1.250546 -1.312880 0.155585 11 6 0 0.919990 -0.674234 1.441824 12 6 0 0.919879 0.673787 1.441973 13 6 0 1.250418 1.312770 0.155893 14 1 0 1.206634 -2.422076 0.161189 15 1 0 0.568562 -1.287180 2.281317 16 1 0 0.568333 1.286490 2.281594 17 1 0 1.206322 2.421958 0.161735 18 6 0 2.483404 -0.761642 -0.527778 19 1 0 3.417138 -1.146827 -0.042770 20 1 0 2.485985 -1.138028 -1.586093 21 6 0 2.483440 0.761857 -0.527424 22 1 0 2.486322 1.138744 -1.585558 23 1 0 3.417052 1.146780 -0.041971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509464 0.000000 3 H 2.209161 1.106735 0.000000 4 C 2.279871 2.395892 3.265526 0.000000 5 C 2.395876 1.518422 2.253149 1.509446 0.000000 6 H 3.265572 2.253141 2.536716 2.209175 1.106732 7 O 3.404868 3.606494 4.446667 1.221484 2.505843 8 O 1.221484 2.505870 2.921318 3.404858 3.606482 9 O 1.404972 2.402991 3.261463 1.404967 2.402968 10 C 2.656934 1.787153 2.330952 3.611839 2.679661 11 C 2.884058 2.556960 3.468818 3.375200 2.930054 12 C 3.374964 2.929994 3.930969 2.884083 2.557011 13 C 3.611717 2.679727 3.477737 2.656745 1.787153 14 H 2.906844 2.355938 2.586003 4.415142 3.592433 15 H 3.190617 3.301263 4.185578 4.006149 3.847978 16 H 4.005769 3.847870 4.903894 3.190628 3.301343 17 H 4.414901 3.592466 4.356207 2.906466 2.355920 18 C 3.881699 2.582032 2.773723 4.305794 2.996563 19 H 4.791308 3.614791 3.780586 5.308963 4.068021 20 H 4.081053 2.669324 2.392649 4.673694 3.252826 21 C 4.305954 2.996844 3.399963 3.881592 2.582043 22 H 4.674222 3.253484 3.391746 4.081087 2.669559 23 H 5.308950 4.068193 4.484799 4.791154 3.614823 6 7 8 9 10 6 H 0.000000 7 O 2.921307 0.000000 8 O 4.446724 4.430545 0.000000 9 O 3.261503 2.228565 2.228555 0.000000 10 C 3.477521 4.711698 3.250738 3.566259 0.000000 11 C 3.930950 4.253470 3.481088 3.307099 1.473616 12 C 3.468875 3.481167 4.253166 3.306929 2.389766 13 C 2.330970 3.250479 4.711573 3.566034 2.625649 14 H 4.355993 5.566558 3.086268 4.070823 1.110080 15 H 4.903930 4.819347 3.438083 3.601987 2.232599 16 H 4.185726 3.438211 4.818830 3.601673 3.426668 17 H 2.586105 3.085730 5.566294 4.070396 3.735105 18 C 3.399434 5.304885 4.625391 4.667050 1.513535 19 H 4.484318 6.266368 5.395091 5.605646 2.181981 20 H 3.390738 5.733647 4.774108 5.015509 2.142504 21 C 2.773625 4.625135 5.305108 4.667038 2.508199 22 H 2.392746 4.773871 5.734275 5.015750 3.251027 23 H 3.780641 5.394805 6.266372 5.605484 3.283702 11 12 13 14 15 11 C 0.000000 12 C 1.348021 0.000000 13 C 2.389766 1.473620 0.000000 14 H 2.185668 3.362589 3.735106 0.000000 15 H 1.097248 2.161785 3.426674 2.487985 0.000000 16 H 2.161785 1.097248 2.232608 4.319376 2.573670 17 H 3.362591 2.185672 1.110080 4.844035 4.319383 18 C 2.516194 2.895684 2.508155 2.204963 3.440033 19 H 2.943316 3.428615 3.283863 2.560115 3.679058 20 H 3.440309 3.860640 3.250776 2.517641 4.319215 21 C 2.895629 2.516149 1.513529 3.498836 3.969173 22 H 3.860741 3.440330 2.142521 4.167513 4.951326 23 H 3.428273 2.943074 2.181973 4.202851 4.408597 16 17 18 19 20 16 H 0.000000 17 H 2.487995 0.000000 18 C 3.969246 3.498810 0.000000 19 H 4.409012 4.203065 1.120473 0.000000 20 H 4.951230 4.167246 1.123256 1.802490 0.000000 21 C 3.439979 2.204973 1.523499 2.179394 2.174936 22 H 4.319187 2.517553 2.174941 2.910403 2.276771 23 H 3.678814 2.560254 2.179399 2.293607 2.910592 21 22 23 21 C 0.000000 22 H 1.123253 0.000000 23 H 1.120474 1.802493 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2828732 0.8823123 0.6627181 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3720334068 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.113369508451 A.U. after 12 cycles Convg = 0.6608D-08 -V/T = 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007643252 -0.000069368 0.005217983 2 6 0.037908166 -0.011300561 0.038447292 3 1 -0.001088922 0.002168001 0.000384295 4 6 0.007636038 0.000067912 0.005217006 5 6 0.037904626 0.011303458 0.038454890 6 1 -0.001088886 -0.002166492 0.000384666 7 8 -0.001141686 -0.002624955 -0.002899796 8 8 -0.001137287 0.002625805 -0.002901034 9 8 0.003618177 -0.000002000 -0.010752468 10 6 -0.043231001 0.015373585 -0.036552007 11 6 -0.000969768 0.001722421 -0.000475667 12 6 -0.000967543 -0.001721646 -0.000477440 13 6 -0.043220167 -0.015372227 -0.036559505 14 1 -0.001194208 0.000896451 -0.000972029 15 1 0.003935193 -0.000824442 0.000612808 16 1 0.003935710 0.000825184 0.000613017 17 1 -0.001193350 -0.000896366 -0.000972180 18 6 -0.003517780 0.000055387 -0.000473733 19 1 -0.001824755 -0.000516296 0.002069585 20 1 0.001669975 0.000022299 0.000020328 21 6 -0.003519473 -0.000058975 -0.000475320 22 1 0.001668913 -0.000022597 0.000020722 23 1 -0.001825223 0.000515422 0.002068584 ------------------------------------------------------------------- Cartesian Forces: Max 0.043231001 RMS 0.013939745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 2.58953 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367080 -1.139916 -0.246926 2 6 0 -0.056996 -0.762873 -0.901547 3 1 0 0.111233 -1.259951 -1.877838 4 6 0 -1.366979 1.140003 -0.246963 5 6 0 -0.056922 0.762817 -0.901515 6 1 0 0.111488 1.259911 -1.877765 7 8 0 -1.870465 2.214676 0.042049 8 8 0 -1.870697 -2.214518 0.042119 9 8 0 -2.064139 0.000085 0.185393 10 6 0 1.236168 -1.307771 0.143494 11 6 0 0.919725 -0.673681 1.441519 12 6 0 0.919615 0.673235 1.441668 13 6 0 1.236043 1.307662 0.143799 14 1 0 1.201661 -2.418497 0.157141 15 1 0 0.584197 -1.290723 2.283960 16 1 0 0.583971 1.290037 2.284238 17 1 0 1.201352 2.418379 0.157686 18 6 0 2.482095 -0.761611 -0.527939 19 1 0 3.409757 -1.148945 -0.034178 20 1 0 2.492750 -1.138054 -1.586074 21 6 0 2.482130 0.761826 -0.527586 22 1 0 2.493084 1.138769 -1.585537 23 1 0 3.409669 1.148895 -0.033384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512287 0.000000 3 H 2.204471 1.108392 0.000000 4 C 2.279919 2.401140 3.256478 0.000000 5 C 2.401123 1.525690 2.252349 1.512269 0.000000 6 H 3.256527 2.252341 2.519862 2.204486 1.108389 7 O 3.404436 3.611764 4.436905 1.221453 2.507418 8 O 1.221453 2.507447 2.919842 3.404426 3.611752 9 O 1.404419 2.406692 3.252208 1.404413 2.406668 10 C 2.637707 1.749656 2.313774 3.594500 2.655459 11 C 2.880572 2.540059 3.466339 3.371860 2.916707 12 C 3.371622 2.916647 3.925533 2.880600 2.540109 13 C 3.594378 2.655525 3.456133 2.637523 1.749656 14 H 2.897666 2.333695 2.583100 4.407282 3.581277 15 H 3.199313 3.291992 4.188699 4.015107 3.843867 16 H 4.014730 3.843761 4.903957 3.199326 3.292070 17 H 4.407042 3.581310 4.343022 2.897294 2.333677 18 C 3.877916 2.566431 2.773366 4.302378 2.984971 19 H 4.781581 3.594407 3.780432 5.301110 4.052774 20 H 4.085537 2.666561 2.402418 4.677636 3.253116 21 C 4.302535 2.985249 3.395868 3.877810 2.566439 22 H 4.678157 3.253766 3.393010 4.085568 2.666788 23 H 5.301092 4.052941 4.481544 4.781429 3.594435 6 7 8 9 10 6 H 0.000000 7 O 2.919829 0.000000 8 O 4.436966 4.429194 0.000000 9 O 3.252251 2.227660 2.227648 0.000000 10 C 3.455920 4.697776 3.238066 3.550249 0.000000 11 C 3.925515 4.252798 3.481229 3.306851 1.478876 12 C 3.466394 3.481310 4.252493 3.306682 2.389529 13 C 2.313790 3.237811 4.697651 3.550027 2.615433 14 H 4.342811 5.560351 3.081270 4.063962 1.111345 15 H 4.903992 4.831082 3.450472 3.617161 2.237621 16 H 4.188844 3.450597 4.830569 3.616851 3.428812 17 H 2.583198 3.080735 5.560088 4.063539 3.726340 18 C 3.395343 5.303579 4.624143 4.664469 1.517053 19 H 4.481069 6.261031 5.387436 5.597502 2.186615 20 H 3.392009 5.738400 4.780111 5.019831 2.144577 21 C 2.773268 4.623889 5.303800 4.664456 2.507190 22 H 2.402513 4.779872 5.739023 5.020068 3.248838 23 H 3.780484 5.387151 6.261031 5.597339 3.284905 11 12 13 14 15 11 C 0.000000 12 C 1.346917 0.000000 13 C 2.389530 1.478880 0.000000 14 H 2.184833 3.359817 3.726341 0.000000 15 H 1.096825 2.163121 3.428818 2.485255 0.000000 16 H 2.163122 1.096825 2.237630 4.319641 2.580760 17 H 3.359818 2.184837 1.111346 4.836876 4.319648 18 C 2.515452 2.894733 2.507144 2.203206 3.433475 19 H 2.933227 3.420420 3.285061 2.554223 3.657547 20 H 3.443308 3.862997 3.248584 2.518977 4.317759 21 C 2.894679 2.515405 1.517046 3.496127 3.964832 22 H 3.863095 3.443326 2.144593 4.166394 4.951695 23 H 3.420079 2.932985 2.186607 4.199748 4.393758 16 17 18 19 20 16 H 0.000000 17 H 2.485264 0.000000 18 C 3.964905 3.496101 0.000000 19 H 4.394173 4.199960 1.119993 0.000000 20 H 4.951604 4.166129 1.123153 1.802610 0.000000 21 C 3.433419 2.203216 1.523437 2.180593 2.174868 22 H 4.317725 2.518889 2.174874 2.912154 2.276823 23 H 3.657302 2.554361 2.180599 2.297840 2.912340 21 22 23 21 C 0.000000 22 H 1.123151 0.000000 23 H 1.119994 1.802612 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2862947 0.8853812 0.6641468 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7882993764 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.122197357583 A.U. after 12 cycles Convg = 0.5634D-08 -V/T = 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008239898 -0.000055608 0.005824459 2 6 0.036572853 -0.010343021 0.037882496 3 1 -0.000816575 0.002118382 0.000587492 4 6 0.008232501 0.000054089 0.005823596 5 6 0.036569435 0.010346407 0.037890065 6 1 -0.000816570 -0.002116895 0.000587882 7 8 -0.001078429 -0.002768037 -0.003208070 8 8 -0.001073602 0.002768871 -0.003209306 9 8 0.003798770 -0.000002121 -0.011413458 10 6 -0.042389444 0.015046374 -0.035324067 11 6 -0.000661208 0.001372895 -0.001244137 12 6 -0.000658978 -0.001371837 -0.001245863 13 6 -0.042378506 -0.015045048 -0.035331375 14 1 -0.001285573 0.000894319 -0.001050250 15 1 0.003999696 -0.000821858 0.000491624 16 1 0.004000191 0.000822640 0.000491803 17 1 -0.001284643 -0.000894225 -0.001050397 18 6 -0.004225785 0.000076569 -0.000498038 19 1 -0.001974825 -0.000509957 0.002183661 20 1 0.001717314 -0.000019388 0.000064288 21 6 -0.004227454 -0.000080577 -0.000499714 22 1 0.001716225 0.000019025 0.000064701 23 1 -0.001975290 0.000509000 0.002182608 ------------------------------------------------------------------- Cartesian Forces: Max 0.042389444 RMS 0.013624056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 2.84850 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.364153 -1.139938 -0.244819 2 6 0 -0.044692 -0.766263 -0.888654 3 1 0 0.108377 -1.251432 -1.875259 4 6 0 -1.364054 1.140025 -0.244856 5 6 0 -0.044619 0.766210 -0.888619 6 1 0 0.108633 1.251397 -1.875184 7 8 0 -1.870736 2.213947 0.041181 8 8 0 -1.870966 -2.213789 0.041251 9 8 0 -2.063143 0.000085 0.182366 10 6 0 1.221787 -1.302691 0.131576 11 6 0 0.919572 -0.673233 1.440948 12 6 0 0.919462 0.672787 1.441096 13 6 0 1.221666 1.302582 0.131879 14 1 0 1.196195 -2.414834 0.152687 15 1 0 0.600546 -1.294382 2.286238 16 1 0 0.600321 1.293699 2.286517 17 1 0 1.195890 2.414717 0.153231 18 6 0 2.480505 -0.761573 -0.528107 19 1 0 3.401594 -1.151091 -0.024858 20 1 0 2.499897 -1.138264 -1.585884 21 6 0 2.480540 0.761786 -0.527755 22 1 0 2.500226 1.138978 -1.585344 23 1 0 3.401504 1.151036 -0.024068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514969 0.000000 3 H 2.199798 1.110049 0.000000 4 C 2.279964 2.406061 3.247358 0.000000 5 C 2.406044 1.532473 2.251165 1.514951 0.000000 6 H 3.247410 2.251157 2.502829 2.199813 1.110047 7 O 3.403964 3.616723 4.427017 1.221414 2.509018 8 O 1.221414 2.509049 2.918380 3.403952 3.616710 9 O 1.403826 2.410086 3.242779 1.403819 2.410061 10 C 2.618252 1.712481 2.295582 3.577029 2.631527 11 C 2.876633 2.522994 3.462597 3.368203 2.903195 12 C 3.367964 2.903135 3.919016 2.876663 2.523044 13 C 3.576907 2.631591 3.433803 2.618073 1.712481 14 H 2.887689 2.311271 2.578646 4.398857 3.569731 15 H 3.207825 3.282557 4.190720 4.023982 3.839530 16 H 4.023606 3.839426 4.903068 3.207840 3.282633 17 H 4.398618 3.569762 4.328753 2.887322 2.311253 18 C 3.873604 2.550811 2.771601 4.298482 2.973272 19 H 4.770833 3.573671 3.778800 5.292355 4.037142 20 H 4.090151 2.664479 2.411620 4.681782 3.253884 21 C 4.298636 2.973547 3.390571 3.873500 2.550818 22 H 4.682295 3.254525 3.393972 4.090180 2.664699 23 H 5.292332 4.037302 4.476990 4.770683 3.573696 6 7 8 9 10 6 H 0.000000 7 O 2.918366 0.000000 8 O 4.427081 4.427736 0.000000 9 O 3.242824 2.226688 2.226675 0.000000 10 C 3.433594 4.683867 3.225427 3.534199 0.000000 11 C 3.918999 4.252172 3.481317 3.306655 1.483915 12 C 3.462650 3.481399 4.251868 3.306487 2.389300 13 C 2.295597 3.225176 4.683743 3.533980 2.605273 14 H 4.328546 5.553748 3.075762 4.056599 1.112638 15 H 4.903102 4.843128 3.463185 3.632789 2.242449 16 H 4.190859 3.463309 4.842618 3.632482 3.430923 17 H 2.578741 3.075233 5.553487 4.056179 3.717561 18 C 3.390051 5.301991 4.622597 4.661505 1.520646 19 H 4.476522 6.255022 5.378995 5.588515 2.190665 20 H 3.392981 5.743439 4.786310 5.024329 2.147154 21 C 2.771503 4.622344 5.302209 4.661493 2.506241 22 H 2.411714 4.786069 5.744056 5.024561 3.247148 23 H 3.778849 5.378712 6.255018 5.588351 3.285752 11 12 13 14 15 11 C 0.000000 12 C 1.346020 0.000000 13 C 2.389303 1.483920 0.000000 14 H 2.183875 3.357080 3.717562 0.000000 15 H 1.096412 2.164655 3.430929 2.482388 0.000000 16 H 2.164655 1.096412 2.242457 4.319898 2.588081 17 H 3.357082 2.183879 1.112639 4.829552 4.319904 18 C 2.514258 2.893442 2.506191 2.201410 3.426175 19 H 2.921878 3.411236 3.285903 2.548011 3.634222 20 H 3.446069 3.865267 3.246893 2.520297 4.315696 21 C 2.893387 2.514211 1.520638 3.493345 3.959894 22 H 3.865362 3.446083 2.147170 4.165433 4.951684 23 H 3.410896 2.921636 2.190657 4.196434 4.377550 16 17 18 19 20 16 H 0.000000 17 H 2.482396 0.000000 18 C 3.959968 3.493319 0.000000 19 H 4.377965 4.196645 1.119548 0.000000 20 H 4.951598 4.165169 1.123015 1.802782 0.000000 21 C 3.426117 2.201420 1.523359 2.181821 2.174903 22 H 4.315656 2.520208 2.174910 2.914103 2.277242 23 H 3.633975 2.548148 2.181827 2.302127 2.914285 21 22 23 21 C 0.000000 22 H 1.123013 0.000000 23 H 1.119549 1.802784 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2898354 0.8885648 0.6656231 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2279101605 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.130705099129 A.U. after 12 cycles Convg = 0.4916D-08 -V/T = 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008646974 -0.000052916 0.006322368 2 6 0.033831015 -0.009061281 0.036041799 3 1 -0.000575383 0.002030153 0.000726652 4 6 0.008639482 0.000051380 0.006321624 5 6 0.033827836 0.009065186 0.036049076 6 1 -0.000575397 -0.002028686 0.000727032 7 8 -0.000991334 -0.002853973 -0.003472507 8 8 -0.000986075 0.002854774 -0.003473728 9 8 0.003929477 -0.000002237 -0.011917725 10 6 -0.040052708 0.014069411 -0.032927701 11 6 -0.000296450 0.001069243 -0.001879655 12 6 -0.000294215 -0.001067924 -0.001881298 13 6 -0.040041903 -0.014068130 -0.032934480 14 1 -0.001343560 0.000844509 -0.001096833 15 1 0.004008328 -0.000795380 0.000357300 16 1 0.004008802 0.000796190 0.000357441 17 1 -0.001342566 -0.000844415 -0.001096963 18 6 -0.004835396 0.000088889 -0.000481736 19 1 -0.002087991 -0.000483217 0.002254214 20 1 0.001728809 -0.000062776 0.000117558 21 6 -0.004837022 -0.000093327 -0.000483519 22 1 0.001727709 0.000062332 0.000117968 23 1 -0.002088434 0.000482193 0.002253112 ------------------------------------------------------------------- Cartesian Forces: Max 0.040052708 RMS 0.012846045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 3.10747 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360889 -1.139966 -0.242386 2 6 0 -0.032723 -0.769382 -0.875708 3 1 0 0.106247 -1.242664 -1.871959 4 6 0 -1.360793 1.140052 -0.242423 5 6 0 -0.032652 0.769330 -0.875671 6 1 0 0.106502 1.242636 -1.871882 7 8 0 -1.871001 2.213149 0.040180 8 8 0 -1.871230 -2.212991 0.040248 9 8 0 -2.062046 0.000084 0.178991 10 6 0 1.207448 -1.297709 0.119861 11 6 0 0.919564 -0.672868 1.440108 12 6 0 0.919455 0.672423 1.440255 13 6 0 1.207332 1.297600 0.120161 14 1 0 1.190125 -2.411146 0.147756 15 1 0 0.618054 -1.298230 2.288206 16 1 0 0.617831 1.297550 2.288486 17 1 0 1.189825 2.411029 0.148300 18 6 0 2.478583 -0.761528 -0.528272 19 1 0 3.392446 -1.153258 -0.014554 20 1 0 2.507584 -1.138697 -1.585468 21 6 0 2.478617 0.761739 -0.527920 22 1 0 2.507908 1.139409 -1.584926 23 1 0 3.392353 1.153198 -0.013769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517384 0.000000 3 H 2.195118 1.111677 0.000000 4 C 2.280018 2.410552 3.238044 0.000000 5 C 2.410534 1.538711 2.249445 1.517365 0.000000 6 H 3.238099 2.249436 2.485300 2.195135 1.111674 7 O 3.403445 3.621271 4.416834 1.221357 2.510562 8 O 1.221357 2.510595 2.916931 3.403431 3.621258 9 O 1.403173 2.413010 3.233004 1.403165 2.412984 10 C 2.598550 1.675802 2.276625 3.559465 2.607984 11 C 2.872182 2.505827 3.457736 3.364167 2.889546 12 C 3.363927 2.889486 3.911474 2.872214 2.505875 13 C 3.559343 2.608046 3.410846 2.598375 1.675801 14 H 2.876766 2.288717 2.572818 4.389810 3.557810 15 H 3.216389 3.273155 4.191898 4.033007 3.835145 16 H 4.032633 3.835043 4.901399 3.216405 3.273230 17 H 4.389572 3.557841 4.313359 2.876404 2.288699 18 C 3.868655 2.535238 2.768567 4.294011 2.961505 19 H 4.758810 3.552566 3.775851 5.282469 4.021089 20 H 4.094991 2.663327 2.420600 4.686236 3.255330 21 C 4.294161 2.961776 3.384112 3.868553 2.535243 22 H 4.686742 3.255960 3.394795 4.095017 2.663540 23 H 5.282440 4.021243 4.471188 4.758661 3.552589 6 7 8 9 10 6 H 0.000000 7 O 2.916915 0.000000 8 O 4.416902 4.426140 0.000000 9 O 3.233051 2.225628 2.225615 0.000000 10 C 3.410641 4.670045 3.212840 3.518147 0.000000 11 C 3.911458 4.251605 3.481395 3.306551 1.488743 12 C 3.457786 3.481478 4.251300 3.306384 2.389101 13 C 2.276638 3.212594 4.669922 3.517931 2.595309 14 H 4.313154 5.546726 3.069644 4.048657 1.113921 15 H 4.901430 4.855801 3.476584 3.649294 2.247022 16 H 4.192032 3.476707 4.855295 3.648990 3.433067 17 H 2.572910 3.069120 5.546467 4.048242 3.708889 18 C 3.383597 5.300068 4.620696 4.658067 1.524254 19 H 4.470727 6.248164 5.369573 5.578453 2.193888 20 H 3.393814 5.748879 4.792814 5.029081 2.150298 21 C 2.768470 4.620444 5.300283 4.658054 2.505357 22 H 2.420692 4.792570 5.749489 5.029309 3.246080 23 H 3.775897 5.369292 6.248155 5.578288 3.286124 11 12 13 14 15 11 C 0.000000 12 C 1.345291 0.000000 13 C 2.389103 1.488747 0.000000 14 H 2.182885 3.354432 3.708889 0.000000 15 H 1.096019 2.166411 3.433075 2.479390 0.000000 16 H 2.166411 1.096018 2.247030 4.320263 2.595779 17 H 3.354435 2.182888 1.113922 4.822176 4.320269 18 C 2.512552 2.891746 2.505305 2.199631 3.417918 19 H 2.908945 3.400774 3.286271 2.541426 3.608458 20 H 3.448610 3.867468 3.245824 2.521684 4.312902 21 C 2.891691 2.512504 1.524245 3.490552 3.954204 22 H 3.867559 3.448620 2.150313 4.164755 4.951241 23 H 3.400435 2.908703 2.193879 4.192905 4.359509 16 17 18 19 20 16 H 0.000000 17 H 2.479397 0.000000 18 C 3.954279 3.490525 0.000000 19 H 4.359924 4.193114 1.119153 0.000000 20 H 4.951160 4.164493 1.122836 1.803043 0.000000 21 C 3.417859 2.199640 1.523267 2.183080 2.175065 22 H 4.312856 2.521594 2.175072 2.916298 2.278106 23 H 3.608211 2.541562 2.183086 2.306456 2.916477 21 22 23 21 C 0.000000 22 H 1.122834 0.000000 23 H 1.119153 1.803045 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2934926 0.8918779 0.6671542 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6924101952 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.138581727022 A.U. after 12 cycles Convg = 0.4271D-08 -V/T = 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008788906 -0.000066423 0.006673005 2 6 0.029445043 -0.007378493 0.032674342 3 1 -0.000373595 0.001888108 0.000781785 4 6 0.008781430 0.000064916 0.006672386 5 6 0.029442247 0.007382960 0.032680980 6 1 -0.000373615 -0.001886679 0.000782164 7 8 -0.000885578 -0.002859920 -0.003672705 8 8 -0.000879877 0.002860667 -0.003673902 9 8 0.003965476 -0.000002325 -0.012209116 10 6 -0.035951728 0.012326842 -0.029161711 11 6 0.000149075 0.000799634 -0.002335559 12 6 0.000151306 -0.000798088 -0.002337064 13 6 -0.035941343 -0.012325622 -0.029167572 14 1 -0.001356975 0.000732134 -0.001102525 15 1 0.003947046 -0.000733101 0.000209251 16 1 0.003947507 0.000733924 0.000209355 17 1 -0.001355930 -0.000732041 -0.001102621 18 6 -0.005294715 0.000085398 -0.000406079 19 1 -0.002148149 -0.000428114 0.002264473 20 1 0.001694686 -0.000106274 0.000182701 21 6 -0.005296267 -0.000090287 -0.000407990 22 1 0.001693593 0.000105732 0.000183076 23 1 -0.002148543 0.000427052 0.002263328 ------------------------------------------------------------------- Cartesian Forces: Max 0.035951728 RMS 0.011524008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25895 NET REACTION COORDINATE UP TO THIS POINT = 3.36642 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357177 -1.140008 -0.239501 2 6 0 -0.021291 -0.772148 -0.862741 3 1 0 0.104654 -1.233414 -1.868055 4 6 0 -1.357085 1.140094 -0.239539 5 6 0 -0.021220 0.772098 -0.862701 6 1 0 0.104909 1.233393 -1.867976 7 8 0 -1.871270 2.212257 0.038986 8 8 0 -1.871497 -2.212099 0.039055 9 8 0 -2.060814 0.000083 0.175095 10 6 0 1.193228 -1.292943 0.108417 11 6 0 0.919781 -0.672578 1.438972 12 6 0 0.919673 0.672133 1.439119 13 6 0 1.193115 1.292835 0.108715 14 1 0 1.183250 -2.407526 0.142216 15 1 0 0.637472 -1.302367 2.289945 16 1 0 0.637251 1.301692 2.290225 17 1 0 1.182956 2.407410 0.142759 18 6 0 2.476227 -0.761479 -0.528410 19 1 0 3.381964 -1.155418 -0.002819 20 1 0 2.516087 -1.139432 -1.584728 21 6 0 2.476260 0.761688 -0.528058 22 1 0 2.516406 1.140140 -1.584185 23 1 0 3.381869 1.155353 -0.002040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519323 0.000000 3 H 2.190403 1.113231 0.000000 4 C 2.280103 2.414415 3.228357 0.000000 5 C 2.414397 1.544246 2.246922 1.519305 0.000000 6 H 3.228415 2.246913 2.466807 2.190420 1.113229 7 O 3.402871 3.625219 4.406102 1.221268 2.511928 8 O 1.221268 2.511963 2.915487 3.402856 3.625206 9 O 1.402428 2.415182 3.222613 1.402420 2.415155 10 C 2.578566 1.639948 2.257205 3.541870 2.585024 11 C 2.867107 2.488657 3.451869 3.359657 2.875808 12 C 3.359415 2.875748 3.902918 2.867143 2.488705 13 C 3.541747 2.585085 3.387374 2.578397 1.639947 14 H 2.864626 2.266124 2.565755 4.380029 3.545507 15 H 3.225381 3.264128 4.192566 4.042544 3.830987 16 H 4.042173 3.830886 4.899154 3.225399 3.264200 17 H 4.379791 3.545536 4.296708 2.864271 2.266106 18 C 3.862867 2.519818 2.764368 4.288788 2.949720 19 H 4.745072 3.531076 3.771729 5.271052 4.004544 20 H 4.100221 2.663540 2.429838 4.691187 3.257790 21 C 4.288934 2.949987 3.376468 3.862767 2.519822 22 H 4.691684 3.258409 3.395716 4.100244 2.663745 23 H 5.271018 4.004692 4.464118 4.744926 3.531096 6 7 8 9 10 6 H 0.000000 7 O 2.915470 0.000000 8 O 4.406173 4.424356 0.000000 9 O 3.222662 2.224447 2.224432 0.000000 10 C 3.387173 4.656436 3.200343 3.502164 0.000000 11 C 3.902902 4.251141 3.481541 3.306631 1.493320 12 C 3.451917 3.481625 4.250836 3.306465 2.388960 13 C 2.257217 3.200102 4.656314 3.501953 2.585779 14 H 4.296508 5.539237 3.062730 4.040003 1.115140 15 H 4.899185 4.869619 3.491281 3.667386 2.251226 16 H 4.192695 3.491402 4.869118 3.667086 3.435335 17 H 2.565844 3.062213 5.538979 4.039593 3.700527 18 C 3.375959 5.297714 4.618334 4.653992 1.527773 19 H 4.463665 6.240148 5.358840 5.566926 2.195871 20 H 3.394746 5.754925 4.799810 5.034233 2.154126 21 C 2.764270 4.618085 5.297925 4.653978 2.504552 22 H 2.429927 4.799564 5.755527 5.034455 3.245858 23 H 3.771772 5.358563 6.240133 5.566761 3.285803 11 12 13 14 15 11 C 0.000000 12 C 1.344711 0.000000 13 C 2.388963 1.493324 0.000000 14 H 2.181980 3.351974 3.700526 0.000000 15 H 1.095668 2.168455 3.435343 2.476285 0.000000 16 H 2.168454 1.095668 2.251233 4.320921 2.604059 17 H 3.351977 2.181983 1.115141 4.814936 4.320926 18 C 2.510183 2.889511 2.504497 2.197953 3.408328 19 H 2.893828 3.388511 3.285946 2.534393 3.579189 20 H 3.450929 3.869620 3.245601 2.523262 4.309157 21 C 2.889456 2.510134 1.527763 3.487844 3.947481 22 H 3.869707 3.450935 2.154140 4.164576 4.950264 23 H 3.388174 2.893587 2.195862 4.189133 4.338813 16 17 18 19 20 16 H 0.000000 17 H 2.476291 0.000000 18 C 3.947557 3.487817 0.000000 19 H 4.339227 4.189340 1.118835 0.000000 20 H 4.950189 4.164317 1.122607 1.803450 0.000000 21 C 3.408267 2.197961 1.523166 2.184369 2.175406 22 H 4.309104 2.523172 2.175415 2.918817 2.279572 23 H 3.578941 2.534528 2.184375 2.310771 2.918992 21 22 23 21 C 0.000000 22 H 1.122604 0.000000 23 H 1.118836 1.803452 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2972681 0.8953482 0.6687518 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1847399016 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.145473064446 A.U. after 12 cycles Convg = 0.3968D-08 -V/T = 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008550260 -0.000102034 0.006810921 2 6 0.023282359 -0.005265867 0.027578192 3 1 -0.000220148 0.001667727 0.000729534 4 6 0.008542970 0.000100644 0.006810438 5 6 0.023280101 0.005270911 0.027583851 6 1 -0.000220156 -0.001666342 0.000729869 7 8 -0.000768437 -0.002747447 -0.003775210 8 8 -0.000762285 0.002748098 -0.003776362 9 8 0.003830767 -0.000002379 -0.012191894 10 6 -0.029899297 0.009744190 -0.023902999 11 6 0.000710668 0.000557651 -0.002539565 12 6 0.000712895 -0.000555922 -0.002540836 13 6 -0.029889694 -0.009743034 -0.023907509 14 1 -0.001308710 0.000537961 -0.001053042 15 1 0.003791683 -0.000612906 0.000041249 16 1 0.003792137 0.000613715 0.000041302 17 1 -0.001307633 -0.000537879 -0.001053082 18 6 -0.005525480 0.000053850 -0.000241015 19 1 -0.002130594 -0.000331976 0.002185396 20 1 0.001598729 -0.000146755 0.000264665 21 6 -0.005526912 -0.000059218 -0.000243082 22 1 0.001597671 0.000146096 0.000264958 23 1 -0.002130892 0.000330918 0.002184221 ------------------------------------------------------------------- Cartesian Forces: Max 0.029899297 RMS 0.009608602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 3.62534 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352831 -1.140088 -0.235929 2 6 0 -0.010797 -0.774392 -0.849859 3 1 0 0.103318 -1.223322 -1.863697 4 6 0 -1.352742 1.140173 -0.235967 5 6 0 -0.010727 0.774345 -0.849817 6 1 0 0.103573 1.223310 -1.863615 7 8 0 -1.871561 2.211238 0.037492 8 8 0 -1.871785 -2.211079 0.037560 9 8 0 -2.059409 0.000082 0.170365 10 6 0 1.179291 -1.288630 0.097411 11 6 0 0.920414 -0.672369 1.437477 12 6 0 0.920307 0.671926 1.437623 13 6 0 1.179183 1.288522 0.097707 14 1 0 1.175211 -2.404161 0.135834 15 1 0 0.660152 -1.306932 2.291609 16 1 0 0.659934 1.306261 2.291890 17 1 0 1.174923 2.404045 0.136377 18 6 0 2.473244 -0.761434 -0.528462 19 1 0 3.369548 -1.157468 0.011158 20 1 0 2.525901 -1.140629 -1.583463 21 6 0 2.473277 0.761640 -0.528112 22 1 0 2.526214 1.141333 -1.582918 23 1 0 3.369451 1.157395 0.011930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520427 0.000000 3 H 2.185618 1.114642 0.000000 4 C 2.280261 2.417280 3.218031 0.000000 5 C 2.417261 1.548737 2.243130 1.520410 0.000000 6 H 3.218093 2.243121 2.446632 2.185636 1.114640 7 O 3.402239 3.628198 4.394414 1.221119 2.512903 8 O 1.221120 2.512939 2.914014 3.402223 3.628186 9 O 1.401541 2.416088 3.211155 1.401532 2.416061 10 C 2.558284 1.605637 2.237840 3.524403 2.563055 11 C 2.861239 2.471734 3.445133 3.354543 2.862117 12 C 3.354300 2.862056 3.893347 2.861278 2.471780 13 C 3.524281 2.563113 3.363622 2.558123 1.605636 14 H 2.850804 2.243736 2.557628 4.369335 3.532825 15 H 3.235488 3.256163 4.193283 4.053234 3.827578 16 H 4.052865 3.827478 4.896684 3.235508 3.256232 17 H 4.369100 3.532854 4.278601 2.850457 2.243718 18 C 3.855878 2.504779 2.759119 4.282503 2.938026 19 H 4.728871 3.509249 3.766654 5.257400 3.987410 20 H 4.106143 2.665922 2.440139 4.696986 3.261877 21 C 4.282643 2.938288 3.367575 3.855782 2.504781 22 H 4.697472 3.262483 3.397183 4.106163 2.666118 23 H 5.257357 3.987550 4.455717 4.728727 3.509265 6 7 8 9 10 6 H 0.000000 7 O 2.913995 0.000000 8 O 4.394489 4.422317 0.000000 9 O 3.211208 2.223095 2.223078 0.000000 10 C 3.363426 4.643314 3.188034 3.486442 0.000000 11 C 3.893332 4.250914 3.481921 3.307130 1.497521 12 C 3.445178 3.482008 4.250609 3.306966 2.388937 13 C 2.237851 3.187800 4.643193 3.486236 2.577152 14 H 4.278405 5.531220 3.054689 4.030427 1.116200 15 H 4.896713 4.885503 3.508408 3.688357 2.254849 16 H 4.193405 3.508527 4.885007 3.688062 3.437867 17 H 2.557714 3.054181 5.530965 4.030025 3.692883 18 C 3.367073 5.294753 4.615315 4.649001 1.531002 19 H 4.455275 6.230417 5.346249 5.553274 2.195876 20 H 3.396228 5.761960 4.807622 5.040060 2.158843 21 C 2.759022 4.615068 5.294961 4.648987 2.503854 22 H 2.440225 4.807374 5.762552 5.040277 3.246910 23 H 3.766693 5.345975 6.230396 5.553107 3.284379 11 12 13 14 15 11 C 0.000000 12 C 1.344295 0.000000 13 C 2.388941 1.497525 0.000000 14 H 2.181352 3.349916 3.692882 0.000000 15 H 1.095422 2.170911 3.437875 2.473168 0.000000 16 H 2.170910 1.095422 2.254856 4.322189 2.613194 17 H 3.349919 2.181354 1.116201 4.808206 4.322195 18 C 2.506816 2.886455 2.503797 2.196527 3.396715 19 H 2.875407 3.373465 3.284518 2.526837 3.544521 20 H 3.452960 3.871724 3.246654 2.525245 4.304052 21 C 2.886400 2.506766 1.530991 3.485411 3.939193 22 H 3.871807 3.452962 2.158855 4.165314 4.948550 23 H 3.373130 2.875167 2.195865 4.185059 4.313948 16 17 18 19 20 16 H 0.000000 17 H 2.473172 0.000000 18 C 3.939270 3.485384 0.000000 19 H 4.314361 4.185264 1.118658 0.000000 20 H 4.948482 4.165058 1.122314 1.804118 0.000000 21 C 3.396651 2.196534 1.523074 2.185655 2.176043 22 H 4.303991 2.525154 2.176052 2.921776 2.281962 23 H 3.544272 2.526970 2.185661 2.314863 2.921946 21 22 23 21 C 0.000000 22 H 1.122312 0.000000 23 H 1.118658 1.804119 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011543 0.8990152 0.6704287 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7081592839 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.151015081693 A.U. after 12 cycles Convg = 0.4530D-08 -V/T = 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007738738 -0.000166301 0.006614407 2 6 0.015504343 -0.002821625 0.020720697 3 1 -0.000124158 0.001326806 0.000541105 4 6 0.007731902 0.000165149 0.006614079 5 6 0.015502765 0.002827249 0.020725039 6 1 -0.000124128 -0.001325506 0.000541398 7 8 -0.000652175 -0.002449431 -0.003719231 8 8 -0.000645563 0.002449932 -0.003720314 9 8 0.003390665 -0.000002370 -0.011691760 10 6 -0.021956645 0.006374370 -0.017247962 11 6 0.001438197 0.000348261 -0.002365752 12 6 0.001440415 -0.000346425 -0.002366663 13 6 -0.021948263 -0.006373255 -0.017250727 14 1 -0.001171104 0.000236953 -0.000925382 15 1 0.003500406 -0.000390586 -0.000169363 16 1 0.003500868 0.000391349 -0.000169375 17 1 -0.001170026 -0.000236901 -0.000925337 18 6 -0.005393782 -0.000027058 0.000061852 19 1 -0.001995764 -0.000174743 0.001963002 20 1 0.001412605 -0.000176578 0.000374368 21 6 -0.005395033 0.000021164 0.000059596 22 1 0.001411624 0.000175780 0.000374503 23 1 -0.001995887 0.000173765 0.001961820 ------------------------------------------------------------------- Cartesian Forces: Max 0.021956645 RMS 0.007141485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 3.88409 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347570 -1.140255 -0.231230 2 6 0 -0.002165 -0.775760 -0.837476 3 1 0 0.101610 -1.211890 -1.859239 4 6 0 -1.347487 1.140340 -0.231268 5 6 0 -0.002097 0.775717 -0.837430 6 1 0 0.101865 1.211889 -1.859154 7 8 0 -1.871929 2.210068 0.035476 8 8 0 -1.872149 -2.209909 0.035544 9 8 0 -2.057852 0.000081 0.164186 10 6 0 1.166105 -1.285332 0.087313 11 6 0 0.921987 -0.672289 1.435508 12 6 0 0.921882 0.671847 1.435654 13 6 0 1.166004 1.285225 0.087608 14 1 0 1.165407 -2.401515 0.128283 15 1 0 0.688630 -1.312011 2.293579 16 1 0 0.688415 1.311346 2.293861 17 1 0 1.165130 2.401400 0.128826 18 6 0 2.469266 -0.761424 -0.528254 19 1 0 3.354231 -1.159032 0.028845 20 1 0 2.537893 -1.142632 -1.581221 21 6 0 2.469298 0.761625 -0.527906 22 1 0 2.538197 1.143328 -1.580673 23 1 0 3.354132 1.158949 0.029606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520035 0.000000 3 H 2.180750 1.115786 0.000000 4 C 2.280596 2.418433 3.206736 0.000000 5 C 2.418415 1.551478 2.237282 1.520018 0.000000 6 H 3.206803 2.237275 2.423779 2.180769 1.115784 7 O 3.401581 3.629495 4.381164 1.220864 2.513085 8 O 1.220864 2.513123 2.912382 3.401563 3.629483 9 O 1.400436 2.414767 3.197874 1.400426 2.414741 10 C 2.537929 1.574723 2.219822 3.507638 2.543182 11 C 2.854453 2.455854 3.437957 3.348773 2.849018 12 C 3.348527 2.848956 3.882993 2.854497 2.455899 13 C 3.507516 2.543238 3.340469 2.537776 1.574723 14 H 2.834622 2.222384 2.548944 4.357597 3.520010 15 H 3.248119 3.250887 4.195297 4.066282 3.826086 16 H 4.065916 3.825988 4.894824 3.248141 3.250952 17 H 4.357365 3.520038 4.259031 2.834287 2.222367 18 C 3.847074 2.490742 2.753223 4.274635 2.926778 19 H 4.709027 3.487522 3.761277 5.240317 3.969714 20 H 4.113308 2.672012 2.453073 4.704308 3.268767 21 C 4.274769 2.927032 3.357553 3.846981 2.490742 22 H 4.704779 3.269355 3.400237 4.113325 2.672198 23 H 5.240265 3.969844 4.446067 4.708887 3.487533 6 7 8 9 10 6 H 0.000000 7 O 2.912361 0.000000 8 O 4.381246 4.419977 0.000000 9 O 3.197930 2.221525 2.221507 0.000000 10 C 3.340278 4.631432 3.176242 3.471613 0.000000 11 C 3.882979 4.251357 3.483012 3.308743 1.501015 12 C 3.437999 3.483102 4.251051 3.308582 2.389188 13 C 2.219832 3.176017 4.631312 3.471412 2.570558 14 H 4.258840 5.522746 3.045006 4.019745 1.116934 15 H 4.894850 4.905153 3.530232 3.714709 2.257499 16 H 4.195411 3.530349 4.904664 3.714420 3.440898 17 H 2.549026 3.044511 5.522494 4.019352 3.686966 18 C 3.357059 5.290891 4.611276 4.642645 1.533503 19 H 4.445638 6.218008 5.330989 5.536470 2.192548 20 H 3.399302 5.770688 4.816791 5.047089 2.164756 21 C 2.753125 4.611034 5.291092 4.642631 2.503366 22 H 2.453155 4.816543 5.771266 5.047297 3.250109 23 H 3.761311 5.330721 6.217978 5.536303 3.281052 11 12 13 14 15 11 C 0.000000 12 C 1.344136 0.000000 13 C 2.389193 1.501019 0.000000 14 H 2.181356 3.348743 3.686965 0.000000 15 H 1.095438 2.173967 3.440906 2.470394 0.000000 16 H 2.173967 1.095438 2.257504 4.324649 2.623357 17 H 3.348746 2.181358 1.116936 4.802915 4.324654 18 C 2.501675 2.881943 2.503308 2.195674 3.381797 19 H 2.851566 3.353737 3.281187 2.518850 3.501121 20 H 3.454421 3.873675 3.249856 2.528024 4.296805 21 C 2.881888 2.501624 1.533490 3.483701 3.928298 22 H 3.873751 3.454417 2.164766 4.167852 4.945646 23 H 3.353404 2.851329 2.192536 4.180569 4.282069 16 17 18 19 20 16 H 0.000000 17 H 2.470395 0.000000 18 C 3.928376 3.483674 0.000000 19 H 4.282480 4.180770 1.118756 0.000000 20 H 4.945588 4.167602 1.121948 1.805267 0.000000 21 C 3.381731 2.195681 1.523049 2.186779 2.177240 22 H 4.296736 2.527933 2.177250 2.925290 2.285961 23 H 3.500874 2.518979 2.186785 2.317981 2.925455 21 22 23 21 C 0.000000 22 H 1.121946 0.000000 23 H 1.118757 1.805268 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3050553 0.9028879 0.6721685 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2574379888 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.154918776889 A.U. after 12 cycles Convg = 0.4489D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006016515 -0.000264111 0.005839687 2 6 0.007085254 -0.000476159 0.012600876 3 1 -0.000086331 0.000794991 0.000196833 4 6 0.006010595 0.000263402 0.005839582 5 6 0.007084409 0.000482231 0.012603936 6 1 -0.000086239 -0.000793805 0.000196967 7 8 -0.000558969 -0.001854213 -0.003385739 8 8 -0.000551884 0.001854453 -0.003386708 9 8 0.002403658 -0.000002214 -0.010375445 10 6 -0.012905281 0.002647862 -0.009902755 11 6 0.002384899 0.000217919 -0.001588428 12 6 0.002387100 -0.000216082 -0.001588785 13 6 -0.012898630 -0.002646697 -0.009903609 14 1 -0.000900988 -0.000194043 -0.000684905 15 1 0.003000330 0.000018886 -0.000485673 16 1 0.003000833 -0.000018238 -0.000485806 17 1 -0.000899968 0.000194020 -0.000684747 18 6 -0.004649704 -0.000188970 0.000568699 19 1 -0.001678579 0.000069019 0.001495596 20 1 0.001086446 -0.000175400 0.000534962 21 6 -0.004650709 0.000182472 0.000566192 22 1 0.001085607 0.000174446 0.000534791 23 1 -0.001678363 -0.000069770 0.001494480 ------------------------------------------------------------------- Cartesian Forces: Max 0.012905281 RMS 0.004410397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347476 -1.140250 -0.231108 2 6 0 -0.002134 -0.775792 -0.837209 3 1 0 0.101980 -1.212851 -1.859009 4 6 0 -1.347393 1.140334 -0.231146 5 6 0 -0.002066 0.775749 -0.837163 6 1 0 0.102235 1.212849 -1.858925 7 8 0 -1.871925 2.210018 0.035443 8 8 0 -1.872145 -2.209859 0.035511 9 8 0 -2.057767 0.000081 0.163972 10 6 0 1.166032 -1.285393 0.087130 11 6 0 0.922029 -0.672053 1.435612 12 6 0 0.921924 0.671611 1.435758 13 6 0 1.165930 1.285286 0.087424 14 1 0 1.166034 -2.402248 0.128766 15 1 0 0.686992 -1.310960 2.291963 16 1 0 0.686777 1.310295 2.292245 17 1 0 1.165756 2.402134 0.129310 18 6 0 2.469219 -0.761449 -0.528227 19 1 0 3.354509 -1.158552 0.027484 20 1 0 2.536907 -1.142639 -1.580847 21 6 0 2.469251 0.761650 -0.527879 22 1 0 2.537212 1.143335 -1.580300 23 1 0 3.354410 1.158470 0.028246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519912 0.000000 3 H 2.180884 1.116215 0.000000 4 C 2.280584 2.418382 3.207506 0.000000 5 C 2.418364 1.551541 2.238196 1.519896 0.000000 6 H 3.207572 2.238189 2.425700 2.180903 1.116213 7 O 3.401528 3.629421 4.381926 1.220830 2.512955 8 O 1.220831 2.512992 2.912112 3.401510 3.629409 9 O 1.400341 2.414533 3.198150 1.400331 2.414506 10 C 2.537728 1.574391 2.219217 3.507528 2.543045 11 C 2.854439 2.455719 3.437946 3.348598 2.848788 12 C 3.348352 2.848726 3.883168 2.854482 2.455763 13 C 3.507406 2.543101 3.340850 2.537576 1.574391 14 H 2.835469 2.223305 2.549143 4.358525 3.520958 15 H 3.245627 3.248541 4.193141 4.063699 3.823688 16 H 4.063332 3.823589 4.892970 3.245649 3.248606 17 H 4.358293 3.520985 4.260651 2.835134 2.223287 18 C 3.846938 2.490635 2.752920 4.274525 2.926717 19 H 4.709126 3.487299 3.760419 5.240195 3.969349 20 H 4.112206 2.671013 2.451770 4.703344 3.267976 21 C 4.274659 2.926971 3.357758 3.846846 2.490636 22 H 4.703816 3.268565 3.399948 4.112224 2.671200 23 H 5.240144 3.969480 4.445582 4.708987 3.487311 6 7 8 9 10 6 H 0.000000 7 O 2.912092 0.000000 8 O 4.382008 4.419877 0.000000 9 O 3.198207 2.221458 2.221440 0.000000 10 C 3.340659 4.631387 3.176133 3.471488 0.000000 11 C 3.883155 4.251233 3.483180 3.308779 1.501375 12 C 3.437988 3.483270 4.250928 3.308618 2.389195 13 C 2.219227 3.175908 4.631267 3.471287 2.570679 14 H 4.260459 5.523668 3.045692 4.020612 1.117631 15 H 4.892997 4.902777 3.528283 3.712261 2.256418 16 H 4.193256 3.528401 4.902287 3.711971 3.439449 17 H 2.549226 3.045197 5.523416 4.020219 3.687768 18 C 3.357264 5.290829 4.611197 4.642486 1.533453 19 H 4.445151 6.217953 5.331344 5.536587 2.192961 20 H 3.399012 5.769793 4.815736 5.045913 2.163753 21 C 2.752823 4.610956 5.291030 4.642472 2.503398 22 H 2.451852 4.815489 5.770372 5.046123 3.249489 23 H 3.760454 5.331077 6.217924 5.536420 3.280996 11 12 13 14 15 11 C 0.000000 12 C 1.343665 0.000000 13 C 2.389200 1.501379 0.000000 14 H 2.181962 3.349094 3.687766 0.000000 15 H 1.093975 2.172296 3.439457 2.469780 0.000000 16 H 2.172295 1.093974 2.256423 4.323575 2.621254 17 H 3.349097 2.181964 1.117633 4.804382 4.323580 18 C 2.501690 2.881843 2.503341 2.195941 3.381090 19 H 2.852449 3.354132 3.281130 2.519218 3.502390 20 H 3.453739 3.872930 3.249236 2.527586 4.295251 21 C 2.881788 2.501639 1.533440 3.484224 3.927298 22 H 3.873007 3.453735 2.163763 4.167997 4.943815 23 H 3.353800 2.852212 2.192950 4.180647 4.282245 16 17 18 19 20 16 H 0.000000 17 H 2.469781 0.000000 18 C 3.927376 3.484197 0.000000 19 H 4.282655 4.180848 1.118143 0.000000 20 H 4.943755 4.167746 1.121560 1.804288 0.000000 21 C 3.381024 2.195947 1.523099 2.186158 2.177071 22 H 4.295182 2.527496 2.177081 2.924317 2.285974 23 H 3.502143 2.519349 2.186164 2.317023 2.924482 21 22 23 21 C 0.000000 22 H 1.121558 0.000000 23 H 1.118144 1.804290 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3051623 0.9029753 0.6721977 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2753150033 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.154913289191 A.U. after 10 cycles Convg = 0.4470D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006022482 -0.000265910 0.005786882 2 6 0.007169810 -0.000608345 0.012263419 3 1 -0.000155599 0.000981309 0.000385776 4 6 0.006016617 0.000265245 0.005786749 5 6 0.007168901 0.000614419 0.012266168 6 1 -0.000155574 -0.000980183 0.000386228 7 8 -0.000594391 -0.001780658 -0.003356619 8 8 -0.000587329 0.001780841 -0.003357573 9 8 0.002262910 -0.000002176 -0.010273486 10 6 -0.012700276 0.002361394 -0.009479826 11 6 0.002464527 -0.000013971 -0.002534049 12 6 0.002466723 0.000015837 -0.002534545 13 6 -0.012693653 -0.002360442 -0.009480716 14 1 -0.000963413 0.000260009 -0.000737880 15 1 0.002872236 -0.000604375 0.000345107 16 1 0.002872594 0.000605014 0.000345327 17 1 -0.000962284 -0.000259907 -0.000737812 18 6 -0.004955977 -0.000015523 0.000466269 19 1 -0.001442913 -0.000106476 0.001761808 20 1 0.001147592 -0.000231636 0.000237157 21 6 -0.004956617 0.000009390 0.000463690 22 1 0.001146765 0.000230712 0.000237342 23 1 -0.001443129 0.000105432 0.001760584 ------------------------------------------------------------------- Cartesian Forces: Max 0.012700276 RMS 0.004354212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000041000 Magnitude of corrector gradient = 0.0369844571 Magnitude of analytic gradient = 0.0361687978 Magnitude of difference = 0.0017406579 Angle between gradients (degrees)= 2.4091 Pt 16 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347363 -1.140275 -0.230900 2 6 0 -0.002680 -0.775530 -0.837510 3 1 0 0.101709 -1.212442 -1.859150 4 6 0 -1.347279 1.140360 -0.230938 5 6 0 -0.002612 0.775488 -0.837465 6 1 0 0.101964 1.212441 -1.859065 7 8 0 -1.871944 2.210005 0.035348 8 8 0 -1.872164 -2.209847 0.035415 9 8 0 -2.057780 0.000081 0.163708 10 6 0 1.166350 -1.285638 0.087502 11 6 0 0.922248 -0.672212 1.435469 12 6 0 0.922144 0.671770 1.435615 13 6 0 1.166249 1.285531 0.087797 14 1 0 1.165407 -2.402105 0.128282 15 1 0 0.689344 -1.311655 2.292884 16 1 0 0.689129 1.310991 2.293166 17 1 0 1.165130 2.401990 0.128826 18 6 0 2.469028 -0.761451 -0.528167 19 1 0 3.353898 -1.158599 0.028680 20 1 0 2.537691 -1.142775 -1.580749 21 6 0 2.469060 0.761652 -0.527819 22 1 0 2.537995 1.143470 -1.580202 23 1 0 3.353799 1.158517 0.029440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519601 0.000000 3 H 2.180875 1.116036 0.000000 4 C 2.280635 2.417956 3.207229 0.000000 5 C 2.417938 1.551018 2.237541 1.519584 0.000000 6 H 3.207295 2.237533 2.424883 2.180894 1.116034 7 O 3.401537 3.628974 4.381504 1.220788 2.512776 8 O 1.220788 2.512813 2.912107 3.401519 3.628962 9 O 1.400293 2.414011 3.197743 1.400283 2.413984 10 C 2.537965 1.575592 2.219971 3.507877 2.543674 11 C 2.854296 2.456136 3.437972 3.348595 2.849111 12 C 3.348349 2.849048 3.883149 2.854340 2.456181 13 C 3.507755 2.543730 3.341215 2.537812 1.575592 14 H 2.834650 2.223270 2.548850 4.357945 3.520516 15 H 3.247619 3.250492 4.194585 4.065697 3.825448 16 H 4.065331 3.825350 4.894334 3.247642 3.250557 17 H 4.357713 3.520543 4.259933 2.834315 2.223252 18 C 3.846649 2.491030 2.753018 4.274275 2.926918 19 H 4.708458 3.487642 3.760789 5.239627 3.969516 20 H 4.112875 2.672220 2.452828 4.704007 3.268844 21 C 4.274409 2.927172 3.357654 3.846557 2.491031 22 H 4.704478 3.269431 3.400533 4.112892 2.672406 23 H 5.239575 3.969647 4.445707 4.708319 3.487654 6 7 8 9 10 6 H 0.000000 7 O 2.912086 0.000000 8 O 4.381585 4.419852 0.000000 9 O 3.197800 2.221436 2.221417 0.000000 10 C 3.341024 4.631790 3.176388 3.471873 0.000000 11 C 3.883136 4.251474 3.483276 3.309067 1.500964 12 C 3.438014 3.483366 4.251168 3.308906 2.389245 13 C 2.219981 3.176164 4.631669 3.471672 2.571169 14 H 4.259742 5.523196 3.045066 4.020036 1.117212 15 H 4.894360 4.904973 3.530472 3.714934 2.256529 16 H 4.194699 3.530590 4.904483 3.714645 3.440229 17 H 2.548933 3.044571 5.522945 4.019644 3.687860 18 C 3.357161 5.290665 4.611010 4.642264 1.533228 19 H 4.445277 6.217473 5.330750 5.535977 2.192023 20 H 3.399598 5.770423 4.816373 5.046544 2.164266 21 C 2.752920 4.610770 5.290866 4.642250 2.503412 22 H 2.452910 4.816125 5.771001 5.046753 3.250109 23 H 3.760823 5.330483 6.217443 5.535810 3.280579 11 12 13 14 15 11 C 0.000000 12 C 1.343982 0.000000 13 C 2.389250 1.500968 0.000000 14 H 2.181833 3.349180 3.687859 0.000000 15 H 1.094665 2.173265 3.440236 2.470065 0.000000 16 H 2.173265 1.094665 2.256534 4.324424 2.622646 17 H 3.349183 2.181835 1.117213 4.804095 4.324429 18 C 2.501271 2.881565 2.503354 2.195927 3.380581 19 H 2.851062 3.353081 3.280713 2.519072 3.499985 20 H 3.453789 3.873115 3.249857 2.527818 4.295339 21 C 2.881509 2.501220 1.533215 3.484155 3.927131 22 H 3.873191 3.453785 2.164275 4.168215 4.944284 23 H 3.352749 2.850825 2.192012 4.180533 4.280684 16 17 18 19 20 16 H 0.000000 17 H 2.470066 0.000000 18 C 3.927209 3.484128 0.000000 19 H 4.281094 4.180734 1.118392 0.000000 20 H 4.944225 4.167965 1.121629 1.804635 0.000000 21 C 3.380515 2.195933 1.523104 2.186320 2.177203 22 H 4.295270 2.527728 2.177214 2.924675 2.286245 23 H 3.499738 2.519202 2.186327 2.317116 2.924840 21 22 23 21 C 0.000000 22 H 1.121627 0.000000 23 H 1.118393 1.804636 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3050977 0.9029573 0.6721846 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2688050366 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.154918334386 A.U. after 10 cycles Convg = 0.4712D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005891344 -0.000240518 0.005651357 2 6 0.007718290 -0.000890432 0.012608474 3 1 -0.000144310 0.000901531 0.000321844 4 6 0.005885523 0.000239894 0.005651252 5 6 0.007717360 0.000896404 0.012611556 6 1 -0.000144273 -0.000900365 0.000322066 7 8 -0.000618739 -0.001690453 -0.003288247 8 8 -0.000611690 0.001690610 -0.003289193 9 8 0.002125342 -0.000002142 -0.010087646 10 6 -0.013268146 0.002731730 -0.010067384 11 6 0.002487149 0.000192261 -0.001963325 12 6 0.002489369 -0.000190370 -0.001963684 13 6 -0.013261493 -0.002730687 -0.010068351 14 1 -0.000910290 0.000026597 -0.000687544 15 1 0.002869692 -0.000277354 -0.000035377 16 1 0.002870129 0.000277926 -0.000035401 17 1 -0.000909223 -0.000026533 -0.000687431 18 6 -0.004716692 -0.000075657 0.000558305 19 1 -0.001471526 -0.000030842 0.001628820 20 1 0.001096025 -0.000216453 0.000318248 21 6 -0.004717476 0.000069416 0.000555712 22 1 0.001095217 0.000215520 0.000318292 23 1 -0.001471580 0.000029917 0.001627658 ------------------------------------------------------------------- Cartesian Forces: Max 0.013268146 RMS 0.004463636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000038151 Magnitude of corrector gradient = 0.0361662120 Magnitude of analytic gradient = 0.0370777433 Magnitude of difference = 0.0018226756 Angle between gradients (degrees)= 2.4698 Pt 16 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25654 NET REACTION COORDINATE UP TO THIS POINT = 4.14064 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341878 -1.140495 -0.225698 2 6 0 0.005161 -0.776669 -0.825336 3 1 0 0.099879 -1.201843 -1.854643 4 6 0 -1.341800 1.140579 -0.225736 5 6 0 0.005229 0.776632 -0.825288 6 1 0 0.100134 1.201854 -1.854555 7 8 0 -1.872396 2.208847 0.033065 8 8 0 -1.872611 -2.208688 0.033132 9 8 0 -2.056361 0.000080 0.156679 10 6 0 1.153376 -1.282962 0.077618 11 6 0 0.924742 -0.671932 1.433530 12 6 0 0.924640 0.671492 1.433675 13 6 0 1.153281 1.282856 0.077912 14 1 0 1.155521 -2.400520 0.120923 15 1 0 0.719329 -1.315870 2.294279 16 1 0 0.719118 1.315211 2.294562 17 1 0 1.155256 2.400406 0.121468 18 6 0 2.464626 -0.761504 -0.527629 19 1 0 3.338161 -1.159184 0.046971 20 1 0 2.549777 -1.145287 -1.577721 21 6 0 2.464657 0.761699 -0.527284 22 1 0 2.550072 1.145971 -1.577173 23 1 0 3.338060 1.159091 0.047718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518700 0.000000 3 H 2.176210 1.117684 0.000000 4 C 2.281073 2.418608 3.196672 0.000000 5 C 2.418590 1.553301 2.232240 1.518686 0.000000 6 H 3.196744 2.232233 2.403697 2.176231 1.117682 7 O 3.400955 3.629790 4.368765 1.220535 2.512664 8 O 1.220535 2.512702 2.910008 3.400935 3.629779 9 O 1.399145 2.411962 3.184243 1.399134 2.411937 10 C 2.517656 1.545981 2.202287 3.491630 2.524957 11 C 2.847834 2.441121 3.431222 3.342989 2.836564 12 C 3.342741 2.836501 3.873325 2.847883 2.441164 13 C 3.491508 2.525011 3.319360 2.517514 1.545981 14 H 2.818654 2.203548 2.540485 4.346971 3.508957 15 H 3.260309 3.245423 4.196459 4.078341 3.823637 16 H 4.077978 3.823540 4.892332 3.260335 3.245484 17 H 4.346743 3.508982 4.242055 2.818333 2.203531 18 C 3.837221 2.477463 2.747160 4.265904 2.916007 19 H 4.688013 3.466428 3.755586 5.221620 3.951791 20 H 4.119826 2.678998 2.466147 4.711413 3.276378 21 C 4.266029 2.916253 3.348067 3.837134 2.477462 22 H 4.711867 3.276946 3.404801 4.119840 2.679174 23 H 5.221558 3.951911 4.436080 4.687879 3.466436 6 7 8 9 10 6 H 0.000000 7 O 2.909985 0.000000 8 O 4.368853 4.417535 0.000000 9 O 3.184304 2.219859 2.219838 0.000000 10 C 3.319175 4.620607 3.164735 3.457580 0.000000 11 C 3.873313 4.252549 3.485386 3.311936 1.504702 12 C 3.431261 3.485481 4.252243 3.311778 2.389791 13 C 2.202296 3.164520 4.620488 3.457386 2.565819 14 H 4.241869 5.515637 3.035471 4.010029 1.118398 15 H 4.892357 4.924810 3.553599 3.742394 2.258997 16 H 4.196565 3.553716 4.924326 3.742111 3.442953 17 H 2.540566 3.034993 5.515390 4.009649 3.683630 18 C 3.347586 5.286503 4.606562 4.635472 1.535454 19 H 4.435665 6.204331 5.315429 5.518767 2.188503 20 H 3.403889 5.779312 4.825265 5.053366 2.170031 21 C 2.747063 4.606328 5.286696 4.635458 2.503199 22 H 2.466224 4.825017 5.779874 5.053566 3.254045 23 H 3.755614 5.315172 6.204292 5.518600 3.276791 11 12 13 14 15 11 C 0.000000 12 C 1.343424 0.000000 13 C 2.389797 1.504705 0.000000 14 H 2.182707 3.348713 3.683628 0.000000 15 H 1.094413 2.175408 3.442960 2.467834 0.000000 16 H 2.175407 1.094413 2.259000 4.326871 2.631081 17 H 3.348717 2.182708 1.118400 4.800926 4.326875 18 C 2.495077 2.876065 2.503141 2.195620 3.364008 19 H 2.825694 3.331577 3.276922 2.512031 3.454450 20 H 3.454335 3.874308 3.253798 2.530801 4.286260 21 C 2.876008 2.495025 1.535439 3.483337 3.914547 22 H 3.874377 3.454326 2.170039 4.172038 4.939678 23 H 3.331249 2.825460 2.188490 4.176082 4.246200 16 17 18 19 20 16 H 0.000000 17 H 2.467833 0.000000 18 C 3.914627 3.483310 0.000000 19 H 4.246608 4.176279 1.118650 0.000000 20 H 4.939629 4.171794 1.121264 1.805926 0.000000 21 C 3.363940 2.195625 1.523203 2.186909 2.178820 22 H 4.286183 2.530711 2.178831 2.927912 2.291258 23 H 3.454205 2.512158 2.186915 2.318275 2.928071 21 22 23 21 C 0.000000 22 H 1.121262 0.000000 23 H 1.118651 1.805926 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3088913 0.9068253 0.6738771 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8140827349 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.157052706040 A.U. after 12 cycles Convg = 0.5113D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003743736 -0.000355723 0.004604560 2 6 -0.002122860 0.001837992 0.002894051 3 1 -0.000192569 0.000544157 0.000199675 4 6 0.003739138 0.000355641 0.004604722 5 6 -0.002122962 -0.001831498 0.002895263 6 1 -0.000192519 -0.000543181 0.000200067 7 8 -0.000509602 -0.001063063 -0.002851100 8 8 -0.000502081 0.001062886 -0.002851908 9 8 0.000964097 -0.000001883 -0.008476159 10 6 -0.002327758 -0.001807498 -0.001087055 11 6 0.003424289 -0.000538936 -0.001444800 12 6 0.003426381 0.000540680 -0.001444610 13 6 -0.002323227 0.001808345 -0.001085897 14 1 -0.000654320 -0.000076539 -0.000466433 15 1 0.002311379 -0.000036003 -0.000170603 16 1 0.002311817 0.000036564 -0.000170511 17 1 -0.000653267 0.000076532 -0.000466293 18 6 -0.003736692 -0.000227744 0.000975974 19 1 -0.001191903 0.000168161 0.001114853 20 1 0.000769184 -0.000173283 0.000469767 21 6 -0.003737123 0.000221024 0.000973177 22 1 0.000768499 0.000172208 0.000469503 23 1 -0.001191636 -0.000168836 0.001113757 ------------------------------------------------------------------- Cartesian Forces: Max 0.008476159 RMS 0.002059592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341697 -1.140615 -0.224893 2 6 0 0.001463 -0.775263 -0.827874 3 1 0 0.098078 -1.199845 -1.855651 4 6 0 -1.341620 1.140699 -0.224931 5 6 0 0.001530 0.775228 -0.827826 6 1 0 0.098333 1.199862 -1.855561 7 8 0 -1.872498 2.208892 0.032677 8 8 0 -1.872712 -2.208733 0.032744 9 8 0 -2.056617 0.000079 0.155647 10 6 0 1.156097 -1.284700 0.080247 11 6 0 0.926211 -0.672526 1.433153 12 6 0 0.926109 0.672086 1.433299 13 6 0 1.156002 1.284595 0.080541 14 1 0 1.152937 -2.400896 0.119160 15 1 0 0.729417 -1.317263 2.296919 16 1 0 0.729209 1.316606 2.297203 17 1 0 1.152677 2.400783 0.119705 18 6 0 2.463961 -0.761558 -0.527151 19 1 0 3.335019 -1.158672 0.052358 20 1 0 2.553345 -1.146154 -1.576500 21 6 0 2.463992 0.761751 -0.526807 22 1 0 2.553637 1.146834 -1.575953 23 1 0 3.334918 1.158575 0.053100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516953 0.000000 3 H 2.176197 1.116212 0.000000 4 C 2.281313 2.416262 3.195329 0.000000 5 C 2.416245 1.550491 2.228600 1.516939 0.000000 6 H 3.195402 2.228596 2.399707 2.176216 1.116209 7 O 3.401072 3.627321 4.366743 1.220341 2.511542 8 O 1.220341 2.511580 2.909966 3.401052 3.627312 9 O 1.398966 2.409183 3.182429 1.398955 2.409159 10 C 2.520486 1.554796 2.207783 3.494894 2.530005 11 C 2.848093 2.444986 3.432215 3.343663 2.839551 12 C 3.343416 2.839488 3.873881 2.848143 2.445029 13 C 3.494772 2.530058 3.322723 2.520345 1.554796 14 H 2.816004 2.205776 2.540694 4.345585 3.508601 15 H 3.268067 3.253923 4.201930 4.085401 3.830453 16 H 4.085041 3.830358 4.896637 3.268094 3.253984 17 H 4.345359 3.508627 4.240134 2.815689 2.205761 18 C 3.836415 2.480830 2.748528 4.265251 2.918164 19 H 4.684962 3.469064 3.757656 5.218711 3.953079 20 H 4.122891 2.685164 2.471668 4.714572 3.280851 21 C 4.265374 2.918408 3.348319 3.836328 2.480829 22 H 4.715020 3.281413 3.408065 4.122903 2.685337 23 H 5.218648 3.953197 4.436509 4.684830 3.469072 6 7 8 9 10 6 H 0.000000 7 O 2.909942 0.000000 8 O 4.366833 4.417626 0.000000 9 O 3.182491 2.219882 2.219860 0.000000 10 C 3.322539 4.623834 3.166982 3.460907 0.000000 11 C 3.873868 4.254019 3.486409 3.313862 1.502651 12 C 3.432253 3.486505 4.253713 3.313705 2.390117 13 C 2.207790 3.166770 4.623714 3.460715 2.569295 14 H 4.239949 5.514606 3.032976 4.008398 1.116878 15 H 4.896659 4.932598 3.562624 3.752656 2.257599 16 H 4.202033 3.562742 4.932118 3.752377 3.444405 17 H 2.540773 3.032504 5.514361 4.008022 3.685696 18 C 3.347840 5.286006 4.605923 4.634861 1.533988 19 H 4.436099 6.201541 5.312577 5.515715 2.182742 20 H 3.407162 5.782204 4.827911 5.056278 2.171706 21 C 2.748431 4.605691 5.286197 4.634846 2.503411 22 H 2.471743 4.827663 5.782759 5.056474 3.257065 23 H 3.757682 5.312322 6.201499 5.515549 3.273774 11 12 13 14 15 11 C 0.000000 12 C 1.344612 0.000000 13 C 2.390122 1.502654 0.000000 14 H 2.182944 3.349870 3.685694 0.000000 15 H 1.095676 2.177622 3.444411 2.469062 0.000000 16 H 2.177622 1.095676 2.257602 4.329346 2.633869 17 H 3.349874 2.182946 1.116880 4.801678 4.329350 18 C 2.493069 2.874663 2.503355 2.196345 3.360480 19 H 2.818739 3.325886 3.273905 2.511785 3.442726 20 H 3.453969 3.874634 3.256823 2.531952 4.284783 21 C 2.874607 2.493018 1.533973 3.484031 3.912094 22 H 3.874700 3.453958 2.171712 4.173937 4.939503 23 H 3.325560 2.818507 2.182729 4.175553 4.237114 16 17 18 19 20 16 H 0.000000 17 H 2.469061 0.000000 18 C 3.912175 3.484004 0.000000 19 H 4.237520 4.175747 1.119050 0.000000 20 H 4.939458 4.173697 1.121177 1.806751 0.000000 21 C 3.360412 2.196349 1.523309 2.186811 2.179437 22 H 4.284705 2.531863 2.179446 2.928705 2.292989 23 H 3.442484 2.511910 2.186817 2.317247 2.928862 21 22 23 21 C 0.000000 22 H 1.121174 0.000000 23 H 1.119050 1.806751 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3082903 0.9064220 0.6736487 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.7491437826 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.157136555945 A.U. after 11 cycles Convg = 0.5121D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003125152 -0.000282551 0.003963815 2 6 0.002233647 0.000056706 0.006143009 3 1 -0.000086519 0.000007365 -0.000332874 4 6 0.003120818 0.000282673 0.003964124 5 6 0.002233079 -0.000050670 0.006145705 6 1 -0.000086361 -0.000006411 -0.000333084 7 8 -0.000649162 -0.000653445 -0.002505014 8 8 -0.000641713 0.000653166 -0.002505795 9 8 0.000272157 -0.000001711 -0.007556398 10 6 -0.006781027 0.000523305 -0.005103808 11 6 0.003705738 0.000559592 -0.000015732 12 6 0.003707994 -0.000557795 -0.000015325 13 6 -0.006776076 -0.000521935 -0.005103480 14 1 -0.000400217 -0.000759677 -0.000247929 15 1 0.002023036 0.000628881 -0.000821437 16 1 0.002023601 -0.000628600 -0.000821884 17 1 -0.000399452 0.000759539 -0.000247659 18 6 -0.003010896 -0.000334497 0.001401237 19 1 -0.000852438 0.000322009 0.000727673 20 1 0.000551324 -0.000152564 0.000570219 21 6 -0.003011657 0.000327390 0.001398154 22 1 0.000550772 0.000151577 0.000569648 23 1 -0.000851801 -0.000322349 0.000726837 ------------------------------------------------------------------- Cartesian Forces: Max 0.007556398 RMS 0.002464514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0002009145 Magnitude of corrector gradient = 0.0189079142 Magnitude of analytic gradient = 0.0204717900 Magnitude of difference = 0.0126859294 Angle between gradients (degrees)= 37.3185 Pt 17 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342142 -1.140593 -0.225239 2 6 0 0.002160 -0.775784 -0.827563 3 1 0 0.098172 -1.201712 -1.855987 4 6 0 -1.342064 1.140677 -0.225277 5 6 0 0.002228 0.775749 -0.827514 6 1 0 0.098427 1.201728 -1.855898 7 8 0 -1.872530 2.209018 0.032755 8 8 0 -1.872744 -2.208859 0.032822 9 8 0 -2.056871 0.000079 0.155836 10 6 0 1.155475 -1.284541 0.079530 11 6 0 0.926648 -0.671964 1.433642 12 6 0 0.926546 0.671524 1.433787 13 6 0 1.155381 1.284435 0.079825 14 1 0 1.154424 -2.402234 0.120551 15 1 0 0.726966 -1.315065 2.294908 16 1 0 0.726756 1.314407 2.295191 17 1 0 1.154164 2.402121 0.121097 18 6 0 2.464294 -0.761621 -0.526823 19 1 0 3.336285 -1.157484 0.050677 20 1 0 2.552152 -1.146463 -1.575712 21 6 0 2.464325 0.761814 -0.526479 22 1 0 2.552445 1.147142 -1.575166 23 1 0 3.336186 1.157388 0.051419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517573 0.000000 3 H 2.176598 1.117268 0.000000 4 C 2.281270 2.417129 3.196918 0.000000 5 C 2.417112 1.551533 2.230990 1.517559 0.000000 6 H 3.196991 2.230985 2.403440 2.176618 1.117267 7 O 3.401142 3.628175 4.368535 1.220380 2.511781 8 O 1.220380 2.511818 2.909717 3.401122 3.628166 9 O 1.398996 2.410114 3.183700 1.398985 2.410090 10 C 2.520257 1.552993 2.207029 3.494609 2.529329 11 C 2.849369 2.445097 3.433462 3.344359 2.839587 12 C 3.344112 2.839524 3.875285 2.849420 2.445140 13 C 3.494487 2.529382 3.323550 2.520116 1.552993 14 H 2.818537 2.207255 2.542366 4.347905 3.510836 15 H 3.265393 3.250537 4.199781 4.082020 3.827045 16 H 4.081658 3.826948 4.894717 3.265419 3.250597 17 H 4.347679 3.510862 4.244007 2.818222 2.207239 18 C 3.837124 2.480473 2.749343 4.265915 2.918166 19 H 4.686587 3.468917 3.758018 5.219641 3.952790 20 H 4.121812 2.683205 2.470551 4.713768 3.279758 21 C 4.266039 2.918410 3.349882 3.837038 2.480471 22 H 4.714217 3.280321 3.408729 4.121826 2.683379 23 H 5.219579 3.952909 4.437148 4.686455 3.468926 6 7 8 9 10 6 H 0.000000 7 O 2.909693 0.000000 8 O 4.368624 4.417878 0.000000 9 O 3.183762 2.220032 2.220010 0.000000 10 C 3.323366 4.623414 3.166490 3.460526 0.000000 11 C 3.875273 4.254167 3.487254 3.314486 1.503739 12 C 3.433501 3.487350 4.253862 3.314329 2.390107 13 C 2.207038 3.166278 4.623295 3.460334 2.568976 14 H 4.243822 5.516685 3.034606 4.010583 1.118447 15 H 4.894742 4.928882 3.560111 3.748997 2.256646 16 H 4.199885 3.560230 4.928400 3.748717 3.442017 17 H 2.542447 3.034135 5.516439 4.010207 3.686896 18 C 3.349404 5.286385 4.606256 4.635423 1.534312 19 H 4.436737 6.202050 5.314103 5.516987 2.184698 20 H 3.407825 5.781370 4.826569 5.055286 2.170161 21 C 2.749246 4.606024 5.286576 4.635408 2.503578 22 H 2.470627 4.826324 5.781925 5.055484 3.256167 23 H 3.758046 5.313849 6.202009 5.516822 3.274035 11 12 13 14 15 11 C 0.000000 12 C 1.343488 0.000000 13 C 2.390112 1.503742 0.000000 14 H 2.184016 3.350300 3.686895 0.000000 15 H 1.093267 2.174373 3.442025 2.468296 0.000000 16 H 2.174372 1.093266 2.256649 4.327284 2.629472 17 H 3.350304 2.184017 1.118449 4.804356 4.327288 18 C 2.493154 2.874468 2.503522 2.196921 3.359580 19 H 2.820403 3.326426 3.274166 2.512927 3.445280 20 H 3.453060 3.873598 3.255924 2.531386 4.282690 21 C 2.874412 2.493102 1.534298 3.485067 3.910508 22 H 3.873665 3.453051 2.170169 4.174684 4.936832 23 H 3.326100 2.820172 2.184687 4.175617 4.237251 16 17 18 19 20 16 H 0.000000 17 H 2.468296 0.000000 18 C 3.910588 3.485040 0.000000 19 H 4.237657 4.175812 1.118295 0.000000 20 H 4.936785 4.174444 1.120710 1.805582 0.000000 21 C 3.359513 2.196926 1.523436 2.185665 2.179479 22 H 4.282614 2.531298 2.179489 2.927298 2.293605 23 H 3.445039 2.513052 2.185671 2.314873 2.927456 21 22 23 21 C 0.000000 22 H 1.120708 0.000000 23 H 1.118296 1.805584 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3082538 0.9063045 0.6735636 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.7391070808 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.157130887904 A.U. after 10 cycles Convg = 0.7262D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003501842 -0.000256278 0.004079554 2 6 0.001363241 0.000424691 0.005294112 3 1 -0.000133610 0.000405672 0.000213525 4 6 0.003497409 0.000256341 0.004079857 5 6 0.001362711 -0.000418407 0.005295878 6 1 -0.000133579 -0.000404916 0.000214076 7 8 -0.000656031 -0.000775342 -0.002584919 8 8 -0.000648589 0.000775082 -0.002585711 9 8 0.000451846 -0.000001696 -0.007803196 10 6 -0.005726054 -0.000359216 -0.003816065 11 6 0.003684068 -0.000256710 -0.001862792 12 6 0.003686258 0.000258432 -0.001862816 13 6 -0.005720979 0.000360182 -0.003815679 14 1 -0.000557296 0.000224614 -0.000395933 15 1 0.001907714 -0.000464640 0.000497746 16 1 0.001908024 0.000465107 0.000498108 17 1 -0.000556387 -0.000224638 -0.000395892 18 6 -0.003598511 -0.000082758 0.001178422 19 1 -0.000698056 0.000031162 0.001101665 20 1 0.000681738 -0.000193993 0.000197101 21 6 -0.003598852 0.000076111 0.001175260 22 1 0.000681143 0.000193085 0.000197065 23 1 -0.000698051 -0.000031883 0.001100634 ------------------------------------------------------------------- Cartesian Forces: Max 0.007803196 RMS 0.002304909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000108121 Magnitude of corrector gradient = 0.0202168291 Magnitude of analytic gradient = 0.0191460120 Magnitude of difference = 0.0033301401 Angle between gradients (degrees)= 9.1930 Pt 17 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341919 -1.140587 -0.225172 2 6 0 0.002625 -0.775960 -0.827083 3 1 0 0.099376 -1.203013 -1.854754 4 6 0 -1.341842 1.140671 -0.225210 5 6 0 0.002693 0.775925 -0.827035 6 1 0 0.099632 1.203028 -1.854665 7 8 0 -1.872550 2.208978 0.032682 8 8 0 -1.872763 -2.208819 0.032749 9 8 0 -2.056814 0.000079 0.155598 10 6 0 1.155329 -1.284492 0.079348 11 6 0 0.926146 -0.671923 1.433497 12 6 0 0.926044 0.671483 1.433643 13 6 0 1.155235 1.284387 0.079643 14 1 0 1.154862 -2.401946 0.120762 15 1 0 0.723955 -1.315363 2.294429 16 1 0 0.723746 1.314706 2.294712 17 1 0 1.154600 2.401833 0.121307 18 6 0 2.464143 -0.761593 -0.527031 19 1 0 3.337437 -1.157734 0.048196 20 1 0 2.550230 -1.145982 -1.576316 21 6 0 2.464174 0.761786 -0.526686 22 1 0 2.550524 1.146662 -1.575770 23 1 0 3.337338 1.157639 0.048940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517580 0.000000 3 H 2.176412 1.117069 0.000000 4 C 2.281259 2.417296 3.197715 0.000000 5 C 2.417279 1.551884 2.231984 1.517566 0.000000 6 H 3.197788 2.231978 2.406041 2.176432 1.117067 7 O 3.401124 3.628406 4.369507 1.220425 2.511830 8 O 1.220425 2.511868 2.909235 3.401104 3.628396 9 O 1.398993 2.410226 3.184039 1.398982 2.410202 10 C 2.519859 1.552079 2.205091 3.494287 2.528916 11 C 2.848676 2.444164 3.431939 3.343737 2.838844 12 C 3.343490 2.838781 3.874361 2.848726 2.444207 13 C 3.494165 2.528969 3.323234 2.519719 1.552079 14 H 2.818620 2.206783 2.540503 4.347801 3.510652 15 H 3.262939 3.248862 4.197432 4.080221 3.825864 16 H 4.079859 3.825768 4.893548 3.262966 3.248924 17 H 4.347574 3.510677 4.244200 2.818302 2.206767 18 C 3.836778 2.479780 2.747694 4.265586 2.917653 19 H 4.687367 3.468838 3.756103 5.220448 3.952921 20 H 4.120006 2.681149 2.467279 4.711953 3.277971 21 C 4.265710 2.917897 3.349100 3.836692 2.479778 22 H 4.712403 3.278536 3.406895 4.120020 2.681324 23 H 5.220386 3.953041 4.436341 4.687236 3.468847 6 7 8 9 10 6 H 0.000000 7 O 2.909212 0.000000 8 O 4.369596 4.417797 0.000000 9 O 3.184101 2.219976 2.219955 0.000000 10 C 3.323049 4.623263 3.166369 3.460318 0.000000 11 C 3.874348 4.253772 3.486838 3.314011 1.503824 12 C 3.431977 3.486934 4.253465 3.313854 2.390089 13 C 2.205099 3.166158 4.623144 3.460126 2.568879 14 H 4.244015 5.516666 3.035055 4.010712 1.118221 15 H 4.893572 4.927303 3.557584 3.746687 2.256905 16 H 4.197537 3.557704 4.926821 3.746407 3.442373 17 H 2.540582 3.034582 5.516419 4.010334 3.686564 18 C 3.348620 5.286253 4.606145 4.635211 1.534312 19 H 4.435928 6.203141 5.315187 5.518154 2.186009 20 H 3.405988 5.779759 4.825100 5.053498 2.169368 21 C 2.747596 4.605913 5.286444 4.635197 2.503519 22 H 2.467354 4.824855 5.780317 5.053697 3.255226 23 H 3.756130 5.314933 6.203101 5.517989 3.275071 11 12 13 14 15 11 C 0.000000 12 C 1.343406 0.000000 13 C 2.390095 1.503827 0.000000 14 H 2.183705 3.349923 3.686562 0.000000 15 H 1.093663 2.174707 3.442380 2.468030 0.000000 16 H 2.174707 1.093663 2.256908 4.327288 2.630069 17 H 3.349927 2.183706 1.118223 4.803779 4.327292 18 C 2.493421 2.874665 2.503463 2.196500 3.360885 19 H 2.823012 3.328711 3.275202 2.513358 3.449739 20 H 3.452732 3.873115 3.254981 2.530726 4.283298 21 C 2.874608 2.493369 1.534298 3.484636 3.911726 22 H 3.873183 3.452723 2.169376 4.173573 4.937242 23 H 3.328385 2.822781 2.185997 4.176004 4.241195 16 17 18 19 20 16 H 0.000000 17 H 2.468030 0.000000 18 C 3.911806 3.484610 0.000000 19 H 4.241600 4.176199 1.118238 0.000000 20 H 4.937194 4.173332 1.120788 1.805235 0.000000 21 C 3.360818 2.196505 1.523379 2.185780 2.179153 22 H 4.283222 2.530638 2.179163 2.926899 2.292644 23 H 3.449497 2.513484 2.185786 2.315373 2.927057 21 22 23 21 C 0.000000 22 H 1.120786 0.000000 23 H 1.118240 1.805236 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3083827 0.9064852 0.6736307 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.7613945659 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.157104482713 A.U. after 10 cycles Convg = 0.6126D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003411911 -0.000317432 0.004106084 2 6 0.001006883 0.000653894 0.005040574 3 1 -0.000222880 0.000493771 -0.000010677 4 6 0.003407506 0.000317457 0.004106317 5 6 0.001006514 -0.000647865 0.005042647 6 1 -0.000222879 -0.000492773 -0.000010541 7 8 -0.000602301 -0.000845745 -0.002608542 8 8 -0.000594853 0.000845489 -0.002609333 9 8 0.000499277 -0.000001691 -0.007820344 10 6 -0.005236311 -0.000354991 -0.003269661 11 6 0.003561234 -0.000480311 -0.001624702 12 6 0.003563404 0.000482211 -0.001624404 13 6 -0.005231436 0.000355671 -0.003269247 14 1 -0.000581578 0.000050848 -0.000402392 15 1 0.002041245 -0.000296026 0.000313516 16 1 0.002041622 0.000296331 0.000313544 17 1 -0.000580557 -0.000050677 -0.000402265 18 6 -0.003579149 -0.000084570 0.000982837 19 1 -0.000798258 0.000015576 0.001212095 20 1 0.000744492 -0.000198882 0.000171810 21 6 -0.003579392 0.000078233 0.000979872 22 1 0.000743866 0.000197898 0.000171823 23 1 -0.000798359 -0.000016417 0.001210988 ------------------------------------------------------------------- Cartesian Forces: Max 0.007820344 RMS 0.002216236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000027311 Magnitude of corrector gradient = 0.0184162076 Magnitude of analytic gradient = 0.0184094378 Magnitude of difference = 0.0016164740 Angle between gradients (degrees)= 5.0316 Pt 17 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341868 -1.140607 -0.225045 2 6 0 0.002103 -0.775694 -0.827478 3 1 0 0.098660 -1.202353 -1.855825 4 6 0 -1.341791 1.140691 -0.225083 5 6 0 0.002170 0.775659 -0.827429 6 1 0 0.098914 1.202367 -1.855736 7 8 0 -1.872530 2.208943 0.032666 8 8 0 -1.872744 -2.208784 0.032732 9 8 0 -2.056739 0.000079 0.155566 10 6 0 1.155732 -1.284561 0.079823 11 6 0 0.926125 -0.672210 1.433374 12 6 0 0.926023 0.671770 1.433520 13 6 0 1.155637 1.284456 0.080117 14 1 0 1.154834 -2.401759 0.120642 15 1 0 0.724548 -1.315660 2.294953 16 1 0 0.724339 1.315003 2.295236 17 1 0 1.154573 2.401646 0.121187 18 6 0 2.464063 -0.761582 -0.527120 19 1 0 3.337347 -1.158065 0.048557 20 1 0 2.550575 -1.145847 -1.576587 21 6 0 2.464094 0.761775 -0.526775 22 1 0 2.550869 1.146527 -1.576040 23 1 0 3.337248 1.157970 0.049300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517348 0.000000 3 H 2.176781 1.117523 0.000000 4 C 2.281298 2.416912 3.197510 0.000000 5 C 2.416896 1.551354 2.231466 1.517334 0.000000 6 H 3.197583 2.231460 2.404720 2.176802 1.117521 7 O 3.401102 3.627968 4.369087 1.220360 2.511686 8 O 1.220361 2.511724 2.909636 3.401082 3.627959 9 O 1.398953 2.409778 3.183909 1.398942 2.409754 10 C 2.520253 1.553383 2.207010 3.494630 2.529490 11 C 2.848428 2.444581 3.432868 3.343730 2.839234 12 C 3.343483 2.839171 3.875133 2.848478 2.444624 13 C 3.494508 2.529543 3.324047 2.520112 1.553383 14 H 2.818426 2.207217 2.541751 4.347599 3.510479 15 H 3.263604 3.250087 4.199230 4.080931 3.826842 16 H 4.080569 3.826746 4.894881 3.263631 3.250148 17 H 4.347372 3.510504 4.244094 2.818109 2.207201 18 C 3.836668 2.480254 2.748612 4.265488 2.917912 19 H 4.687240 3.469510 3.757357 5.220488 3.953485 20 H 4.120414 2.681956 2.468411 4.712253 3.278382 21 C 4.265612 2.918156 3.349545 3.836582 2.480253 22 H 4.712703 3.278946 3.407175 4.120427 2.682130 23 H 5.220426 3.953605 4.437238 4.687109 3.469518 6 7 8 9 10 6 H 0.000000 7 O 2.909613 0.000000 8 O 4.369176 4.417727 0.000000 9 O 3.183972 2.219936 2.219914 0.000000 10 C 3.323863 4.623545 3.166713 3.460637 0.000000 11 C 3.875121 4.253880 3.486621 3.313947 1.503261 12 C 3.432906 3.486717 4.253574 3.313790 2.390082 13 C 2.207019 3.166501 4.623425 3.460445 2.569017 14 H 4.243909 5.516452 3.034995 4.010518 1.117944 15 H 4.894906 4.928041 3.558263 3.747494 2.256920 16 H 4.199335 3.558383 4.927559 3.747214 3.442657 17 H 2.541832 3.034522 5.516206 4.010140 3.686439 18 C 3.349066 5.286153 4.606052 4.635066 1.534150 19 H 4.436825 6.203210 5.315008 5.518054 2.185503 20 H 3.406269 5.779980 4.825504 5.053795 2.169913 21 C 2.748515 4.605820 5.286344 4.635052 2.503451 22 H 2.468487 4.825259 5.780537 5.053994 3.255530 23 H 3.757384 5.314754 6.203170 5.517889 3.275042 11 12 13 14 15 11 C 0.000000 12 C 1.343980 0.000000 13 C 2.390087 1.503264 0.000000 14 H 2.183327 3.350013 3.686438 0.000000 15 H 1.094066 2.175440 3.442664 2.468276 0.000000 16 H 2.175439 1.094066 2.256923 4.327644 2.630663 17 H 3.350016 2.183328 1.117945 4.803405 4.327649 18 C 2.493346 2.874747 2.503394 2.196328 3.361102 19 H 2.822723 3.328799 3.275173 2.513033 3.449326 20 H 3.452975 3.873453 3.255286 2.531006 4.283927 21 C 2.874691 2.493295 1.534136 3.484431 3.912021 22 H 3.873521 3.452965 2.169920 4.173485 4.937854 23 H 3.328473 2.822492 2.185492 4.176085 4.241227 16 17 18 19 20 16 H 0.000000 17 H 2.468275 0.000000 18 C 3.912101 3.484404 0.000000 19 H 4.241632 4.176280 1.118583 0.000000 20 H 4.937806 4.173243 1.120948 1.805617 0.000000 21 C 3.361035 2.196333 1.523357 2.186175 2.179129 22 H 4.283850 2.530918 2.179139 2.927286 2.292374 23 H 3.449084 2.513159 2.186182 2.316035 2.927445 21 22 23 21 C 0.000000 22 H 1.120946 0.000000 23 H 1.118584 1.805617 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3083107 0.9064377 0.6736293 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.7500272009 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.157093329488 A.U. after 9 cycles Convg = 0.7588D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003383797 -0.000256158 0.003990760 2 6 0.001620304 0.000227929 0.005160448 3 1 -0.000189791 0.000517319 0.000340167 4 6 0.003379445 0.000256216 0.003991017 5 6 0.001619808 -0.000221826 0.005162315 6 1 -0.000189800 -0.000516443 0.000340622 7 8 -0.000655324 -0.000714800 -0.002546653 8 8 -0.000647882 0.000714532 -0.002547434 9 8 0.000361254 -0.000001689 -0.007680163 10 6 -0.005811358 -0.000159713 -0.004055819 11 6 0.003551808 0.000211477 -0.001177318 12 6 0.003554036 -0.000209788 -0.001177286 13 6 -0.005806390 0.000160590 -0.004055486 14 1 -0.000571172 -0.000105552 -0.000388893 15 1 0.002046373 -0.000113329 0.000082977 16 1 0.002046764 0.000113793 0.000083113 17 1 -0.000570193 0.000105612 -0.000388758 18 6 -0.003343830 -0.000156588 0.001065036 19 1 -0.000905305 0.000124111 0.001069829 20 1 0.000688758 -0.000188080 0.000300400 21 6 -0.003344205 0.000150194 0.001062139 22 1 0.000688147 0.000187048 0.000300248 23 1 -0.000905246 -0.000124853 0.001068738 ------------------------------------------------------------------- Cartesian Forces: Max 0.007680163 RMS 0.002271593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000037816 Magnitude of corrector gradient = 0.0181228610 Magnitude of analytic gradient = 0.0188692661 Magnitude of difference = 0.0020722648 Angle between gradients (degrees)= 5.9924 Pt 17 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23713 NET REACTION COORDINATE UP TO THIS POINT = 4.37777 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336369 -1.140999 -0.218744 2 6 0 0.006270 -0.775751 -0.817357 3 1 0 0.096864 -1.193503 -1.849605 4 6 0 -1.336299 1.141083 -0.218781 5 6 0 0.006336 0.775726 -0.817305 6 1 0 0.097121 1.193537 -1.849509 7 8 0 -1.873371 2.208034 0.029546 8 8 0 -1.873575 -2.207876 0.029612 9 8 0 -2.056428 0.000077 0.146085 10 6 0 1.144579 -1.284238 0.071831 11 6 0 0.932267 -0.671845 1.431524 12 6 0 0.932169 0.671409 1.431670 13 6 0 1.144494 1.284133 0.072126 14 1 0 1.143212 -2.402175 0.112944 15 1 0 0.763334 -1.318847 2.297977 16 1 0 0.763133 1.318198 2.298263 17 1 0 1.142971 2.402063 0.113492 18 6 0 2.458642 -0.761816 -0.525363 19 1 0 3.320095 -1.156395 0.070301 20 1 0 2.564473 -1.149492 -1.571418 21 6 0 2.458673 0.761998 -0.525023 22 1 0 2.564755 1.150153 -1.570873 23 1 0 3.319995 1.156284 0.071023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514735 0.000000 3 H 2.171779 1.117256 0.000000 4 C 2.282082 2.415582 3.188077 0.000000 5 C 2.415567 1.551476 2.225242 1.514723 0.000000 6 H 3.188156 2.225238 2.387040 2.171800 1.117252 7 O 3.400889 3.626743 4.357005 1.220040 2.510371 8 O 1.220040 2.510409 2.905691 3.400866 3.626736 9 O 1.397727 2.405172 3.169240 1.397715 2.405150 10 C 2.502010 1.531328 2.190401 3.481579 2.515872 11 C 2.844327 2.434283 3.425760 3.340151 2.830202 12 C 3.339903 2.830138 3.865539 2.844385 2.434325 13 C 3.481458 2.515920 3.305943 2.501884 1.531329 14 H 2.801590 2.191656 2.531270 4.337361 3.500986 15 H 3.282418 3.251678 4.202657 4.098022 3.829525 16 H 4.097667 3.829432 4.894625 3.282452 3.251735 17 H 4.337141 3.501009 4.228023 2.801295 2.191642 18 C 3.826213 2.469734 2.741891 4.256360 2.909136 19 H 4.665451 3.451704 3.751883 5.200382 3.937249 20 H 4.128724 2.693082 2.483629 4.721481 3.289257 21 C 4.256472 2.909367 3.340156 3.826134 2.469732 22 H 4.721906 3.289793 3.414806 4.128735 2.693245 23 H 5.200308 3.937354 4.427063 4.665329 3.451708 6 7 8 9 10 6 H 0.000000 7 O 2.905665 0.000000 8 O 4.357102 4.415910 0.000000 9 O 3.169308 2.218595 2.218571 0.000000 10 C 3.305765 4.615818 3.156603 3.449845 0.000000 11 C 3.865526 4.258034 3.492491 3.322067 1.506276 12 C 3.425792 3.492595 4.257728 3.321916 2.391408 13 C 2.190405 3.156408 4.615699 3.449662 2.568371 14 H 4.227845 5.510060 3.024186 4.001202 1.118694 15 H 4.894645 4.953472 3.590145 3.784344 2.258821 16 H 4.202751 3.590270 4.952999 3.784076 3.446037 17 H 2.531345 3.023741 5.509820 4.000844 3.686536 18 C 3.339693 5.281503 4.600782 4.627871 1.535033 19 H 4.426670 6.188144 5.299195 5.500015 2.179269 20 H 3.413934 5.790555 4.835260 5.062020 2.175895 21 C 2.741791 4.600563 5.281680 4.627856 2.504029 22 H 2.483694 4.835020 5.791086 5.062208 3.262152 23 H 3.751900 5.298958 6.188090 5.499853 3.269340 11 12 13 14 15 11 C 0.000000 12 C 1.343254 0.000000 13 C 2.391413 1.506278 0.000000 14 H 2.185679 3.351193 3.686535 0.000000 15 H 1.094482 2.177180 3.446042 2.468254 0.000000 16 H 2.177180 1.094482 2.258823 4.331426 2.637044 17 H 3.351197 2.185679 1.118696 4.804238 4.331428 18 C 2.483410 2.866048 2.503974 2.197401 3.340001 19 H 2.790957 3.300967 3.269468 2.508506 3.394990 20 H 3.451073 3.872807 3.261918 2.535009 4.271417 21 C 2.865991 2.483359 1.535018 3.485603 3.895308 22 H 3.872865 3.451058 2.175900 4.180318 4.930424 23 H 3.300647 2.790731 2.179256 4.171663 4.197870 16 17 18 19 20 16 H 0.000000 17 H 2.468251 0.000000 18 C 3.895391 3.485578 0.000000 19 H 4.198270 4.171853 1.119200 0.000000 20 H 4.930390 4.180088 1.120591 1.807278 0.000000 21 C 3.339934 2.197405 1.523814 2.185564 2.181727 22 H 4.271334 2.534923 2.181737 2.929872 2.299645 23 H 3.394754 2.508626 2.185569 2.312679 2.930023 21 22 23 21 C 0.000000 22 H 1.120589 0.000000 23 H 1.119200 1.807277 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3113854 0.9097828 0.6749115 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.2173824314 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158016649636 A.U. after 12 cycles Convg = 0.5777D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256287 -0.000371741 0.002167402 2 6 -0.005368164 0.001985918 -0.002139184 3 1 -0.000365737 -0.000106416 -0.000847375 4 6 0.000253644 0.000372688 0.002168119 5 6 -0.005367744 -0.001980195 -0.002137257 6 1 -0.000365734 0.000107487 -0.000848087 7 8 -0.000577889 0.000064373 -0.001752109 8 8 -0.000570114 -0.000065242 -0.001752697 9 8 -0.001344371 -0.000001103 -0.005105903 10 6 0.003252642 -0.003122378 0.003662160 11 6 0.004276637 -0.001218875 -0.000246897 12 6 0.004278731 0.001220602 -0.000245583 13 6 0.003254931 0.003123074 0.003663955 14 1 -0.000220916 -0.000171584 -0.000099227 15 1 0.001357002 0.000339291 -0.000342742 16 1 0.001357475 -0.000339278 -0.000343113 17 1 -0.000220002 0.000171512 -0.000099100 18 6 -0.001689393 -0.000319817 0.001310937 19 1 -0.000523532 0.000266025 0.000360354 20 1 0.000269464 -0.000052928 0.000479842 21 6 -0.001689352 0.000313045 0.001307809 22 1 0.000268996 0.000051842 0.000479148 23 1 -0.000522865 -0.000266300 0.000359546 ------------------------------------------------------------------- Cartesian Forces: Max 0.005368164 RMS 0.001877738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337435 -1.141144 -0.218585 2 6 0 0.001438 -0.774283 -0.821711 3 1 0 0.091727 -1.192404 -1.854691 4 6 0 -1.337365 1.141229 -0.218622 5 6 0 0.001505 0.774261 -0.821658 6 1 0 0.091980 1.192442 -1.854595 7 8 0 -1.873625 2.208465 0.029304 8 8 0 -1.873826 -2.208307 0.029370 9 8 0 -2.057672 0.000077 0.145535 10 6 0 1.149034 -1.286520 0.076052 11 6 0 0.934898 -0.672890 1.431524 12 6 0 0.934801 0.672455 1.431670 13 6 0 1.148948 1.286415 0.076348 14 1 0 1.142650 -2.403115 0.113009 15 1 0 0.771085 -1.318673 2.301213 16 1 0 0.770887 1.318025 2.301499 17 1 0 1.142414 2.403004 0.113558 18 6 0 2.458533 -0.761896 -0.524558 19 1 0 3.319724 -1.155240 0.072919 20 1 0 2.566096 -1.149963 -1.570124 21 6 0 2.458564 0.762076 -0.524220 22 1 0 2.566375 1.150615 -1.569583 23 1 0 3.319626 1.155127 0.073634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513581 0.000000 3 H 2.173010 1.118045 0.000000 4 C 2.282373 2.413565 3.188239 0.000000 5 C 2.413552 1.548544 2.223301 1.513569 0.000000 6 H 3.188320 2.223299 2.384846 2.173031 1.118043 7 O 3.401298 3.624482 4.356369 1.219850 2.509420 8 O 1.219850 2.509457 2.906053 3.401277 3.624476 9 O 1.397752 2.403150 3.169042 1.397741 2.403129 10 C 2.508081 1.544455 2.203298 3.487546 2.523791 11 C 2.847037 2.441044 3.432206 3.343231 2.835895 12 C 3.342983 2.835832 3.871516 2.847095 2.441085 13 C 3.487424 2.523840 3.315293 2.507956 1.544456 14 H 2.802382 2.197535 2.538130 4.338529 3.503075 15 H 3.290404 3.262112 4.212957 4.104419 3.837311 16 H 4.104065 3.837218 4.902798 3.290440 3.262168 17 H 4.338312 3.503099 4.231418 2.802093 2.197523 18 C 3.827116 2.475030 2.748884 4.257268 2.912909 19 H 4.666294 3.457820 3.759924 5.200697 3.941297 20 H 4.130895 2.697913 2.491041 4.723678 3.292411 21 C 4.257378 2.913137 3.345454 3.827039 2.475027 22 H 4.724096 3.292939 3.419782 4.130904 2.698072 23 H 5.200622 3.941401 4.432682 4.666174 3.457823 6 7 8 9 10 6 H 0.000000 7 O 2.906025 0.000000 8 O 4.356469 4.416773 0.000000 9 O 3.169110 2.219090 2.219066 0.000000 10 C 3.315119 4.620992 3.160625 3.455882 0.000000 11 C 3.871506 4.261013 3.494635 3.325978 1.503229 12 C 3.432241 3.494741 4.260706 3.325827 2.391898 13 C 2.203305 3.160433 4.620872 3.455700 2.572935 14 H 4.231242 5.511043 3.023916 4.002306 1.117226 15 H 4.902819 4.959513 3.598371 3.793141 2.257260 16 H 4.213052 3.598499 4.959041 3.792876 3.446630 17 H 2.538207 3.023480 5.510806 4.001953 3.689720 18 C 3.344998 5.281799 4.600899 4.628794 1.533216 19 H 4.432297 6.187672 5.299416 5.500583 2.174659 20 H 3.418924 5.792093 4.836464 5.064120 2.176376 21 C 2.748787 4.600684 5.281973 4.628779 2.504384 22 H 2.491106 4.836226 5.792615 5.064304 3.264444 23 H 3.759942 5.299183 6.187616 5.500422 3.266973 11 12 13 14 15 11 C 0.000000 12 C 1.345345 0.000000 13 C 2.391902 1.503231 0.000000 14 H 2.185250 3.352790 3.689718 0.000000 15 H 1.095550 2.178876 3.446635 2.470286 0.000000 16 H 2.178876 1.095551 2.257261 4.332964 2.636698 17 H 3.352793 2.185251 1.117228 4.806119 4.332967 18 C 2.481056 2.864603 2.504332 2.198099 3.338033 19 H 2.786729 3.297655 3.267102 2.509672 3.389331 20 H 3.449391 3.872093 3.264218 2.535652 4.270572 21 C 2.864545 2.481006 1.533201 3.486564 3.893607 22 H 3.872148 3.449375 2.176379 4.181759 4.929859 23 H 3.297338 2.786508 2.174647 4.171554 4.192476 16 17 18 19 20 16 H 0.000000 17 H 2.470283 0.000000 18 C 3.893690 3.486539 0.000000 19 H 4.192872 4.171742 1.119530 0.000000 20 H 4.929829 4.181534 1.120435 1.807644 0.000000 21 C 3.337967 2.198103 1.523972 2.185011 2.182057 22 H 4.270489 2.535567 2.182065 2.929559 2.300578 23 H 3.389099 2.509790 2.185016 2.310367 2.929708 21 22 23 21 C 0.000000 22 H 1.120433 0.000000 23 H 1.119530 1.807642 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3099749 0.9085023 0.6742354 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0226167039 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158190644202 A.U. after 11 cycles Convg = 0.5982D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000279459 -0.000135417 0.001559424 2 6 0.000712068 -0.000743186 0.001929356 3 1 -0.000039561 -0.000154764 0.000271231 4 6 0.000276983 0.000136477 0.001560430 5 6 0.000711354 0.000748611 0.001931145 6 1 -0.000039554 0.000155211 0.000271712 7 8 -0.000780617 0.000371206 -0.001433590 8 8 -0.000772987 -0.000372041 -0.001434173 9 8 -0.001782152 -0.000000959 -0.004405809 10 6 -0.003305665 -0.000096233 -0.002470022 11 6 0.004166993 0.001283758 0.001162409 12 6 0.004169324 -0.001282460 0.001162949 13 6 -0.003302163 0.000097792 -0.002469477 14 1 -0.000084580 -0.000701362 -0.000002559 15 1 0.001148507 0.000803161 -0.000901816 16 1 0.001149041 -0.000802995 -0.000902188 17 1 -0.000083975 0.000701056 -0.000002359 18 6 -0.001065532 -0.000323510 0.001521333 19 1 -0.000261603 0.000326242 0.000106151 20 1 0.000115757 -0.000058872 0.000461631 21 6 -0.001065912 0.000316461 0.001517861 22 1 0.000115406 0.000058022 0.000460682 23 1 -0.000260591 -0.000326196 0.000105679 ------------------------------------------------------------------- Cartesian Forces: Max 0.004405809 RMS 0.001384644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0001946922 Magnitude of corrector gradient = 0.0119555882 Magnitude of analytic gradient = 0.0115017187 Magnitude of difference = 0.0101773678 Angle between gradients (degrees)= 51.3820 Pt 18 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338364 -1.141029 -0.219565 2 6 0 0.003472 -0.775507 -0.820351 3 1 0 0.094297 -1.195734 -1.851497 4 6 0 -1.338294 1.141114 -0.219602 5 6 0 0.003538 0.775484 -0.820298 6 1 0 0.094552 1.195772 -1.851400 7 8 0 -1.873698 2.208639 0.029500 8 8 0 -1.873898 -2.208481 0.029565 9 8 0 -2.058134 0.000077 0.145937 10 6 0 1.147280 -1.285708 0.074169 11 6 0 0.935397 -0.671616 1.432372 12 6 0 0.935300 0.671180 1.432518 13 6 0 1.147195 1.285604 0.074465 14 1 0 1.144138 -2.403992 0.114577 15 1 0 0.767660 -1.316366 2.298625 16 1 0 0.767461 1.315716 2.298911 17 1 0 1.143904 2.403880 0.115126 18 6 0 2.459329 -0.761961 -0.524186 19 1 0 3.321558 -1.154108 0.070803 20 1 0 2.564582 -1.150336 -1.569319 21 6 0 2.459360 0.762139 -0.523848 22 1 0 2.564861 1.150986 -1.568780 23 1 0 3.321462 1.153995 0.071517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514950 0.000000 3 H 2.172260 1.117185 0.000000 4 C 2.282143 2.415506 3.190025 0.000000 5 C 2.415493 1.550991 2.226502 1.514937 0.000000 6 H 3.190105 2.226499 2.391506 2.172280 1.117182 7 O 3.401307 3.626449 4.359003 1.219966 2.510000 8 O 1.219966 2.510038 2.904797 3.401285 3.626442 9 O 1.397778 2.405299 3.170594 1.397767 2.405277 10 C 2.507118 1.539081 2.196602 3.486237 2.521256 11 C 2.849427 2.440090 3.430152 3.344350 2.834957 12 C 3.344104 2.834894 3.870066 2.849486 2.440131 13 C 3.486116 2.521305 3.312848 2.506992 1.539082 14 H 2.805271 2.197083 2.535252 4.340729 3.504858 15 H 3.287456 3.256459 4.206125 4.100698 3.832415 16 H 4.100344 3.832321 4.897593 3.287491 3.256515 17 H 4.340513 3.504883 4.233970 2.804983 2.197072 18 C 3.828702 2.473688 2.746506 4.258686 2.912444 19 H 4.668978 3.456471 3.756618 5.202557 3.940386 20 H 4.129759 2.694575 2.486763 4.722809 3.290708 21 C 4.258796 2.912672 3.345062 3.828625 2.473686 22 H 4.723227 3.291236 3.419168 4.129770 2.694736 23 H 5.202484 3.940491 4.431005 4.668859 3.456476 6 7 8 9 10 6 H 0.000000 7 O 2.904770 0.000000 8 O 4.359101 4.417119 0.000000 9 O 3.170662 2.219306 2.219282 0.000000 10 C 3.312673 4.619390 3.159275 3.454428 0.000000 11 C 3.870054 4.260860 3.495992 3.326758 1.505562 12 C 3.430186 3.496099 4.260554 3.326608 2.391539 13 C 2.196607 3.159083 4.619269 3.454247 2.571312 14 H 4.233793 5.512797 3.025557 4.004383 1.119018 15 H 4.897614 4.954933 3.594765 3.788431 2.256824 16 H 4.206218 3.594893 4.954460 3.788165 3.444002 17 H 2.535328 3.025123 5.512561 4.004031 3.689817 18 C 3.344606 5.282627 4.601730 4.630037 1.534214 19 H 4.430617 6.188735 5.301525 5.502624 2.178259 20 H 3.418310 5.791136 4.834895 5.063107 2.174425 21 C 2.746407 4.601515 5.282800 4.630022 2.504568 22 H 2.486827 4.834659 5.791658 5.063292 3.262866 23 H 3.756635 5.301294 6.188681 5.502465 3.267909 11 12 13 14 15 11 C 0.000000 12 C 1.342796 0.000000 13 C 2.391544 1.505565 0.000000 14 H 2.186615 3.352203 3.689816 0.000000 15 H 1.092810 2.174531 3.444007 2.468751 0.000000 16 H 2.174530 1.092809 2.256826 4.330061 2.632083 17 H 3.352207 2.186616 1.119020 4.807872 4.330065 18 C 2.481663 2.864480 2.504516 2.198639 3.337270 19 H 2.789343 3.298510 3.268036 2.511032 3.392921 20 H 3.448705 3.870854 3.262639 2.534723 4.268195 21 C 2.864423 2.481613 1.534201 3.487375 3.892094 22 H 3.870910 3.448692 2.174431 4.182106 4.926924 23 H 3.298195 2.789122 2.178248 4.171554 4.193399 16 17 18 19 20 16 H 0.000000 17 H 2.468750 0.000000 18 C 3.892176 3.487350 0.000000 19 H 4.193794 4.171741 1.118583 0.000000 20 H 4.926891 4.181882 1.119919 1.806385 0.000000 21 C 3.337205 2.198642 1.524100 2.183803 2.182119 22 H 4.268116 2.534640 2.182127 2.928187 2.301322 23 H 3.392691 2.511150 2.183809 2.308103 2.928336 21 22 23 21 C 0.000000 22 H 1.119917 0.000000 23 H 1.118584 1.806386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3102069 0.9083828 0.6741377 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0387037285 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158181786503 A.U. after 11 cycles Convg = 0.2877D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001027493 -0.000180883 0.002001647 2 6 -0.002078675 0.001046546 0.000951958 3 1 -0.000180050 0.000011095 -0.000536959 4 6 0.001024587 0.000181736 0.002002555 5 6 -0.002078672 -0.001040883 0.000954057 6 1 -0.000180064 -0.000010350 -0.000537209 7 8 -0.000762982 0.000068934 -0.001669191 8 8 -0.000755399 -0.000069709 -0.001669824 9 8 -0.001362576 -0.000000980 -0.005048461 10 6 -0.000405780 -0.001579259 0.000846083 11 6 0.004077032 -0.001394016 -0.001351966 12 6 0.004079088 0.001395563 -0.001351373 13 6 -0.000402280 0.001579909 0.000847003 14 1 -0.000255925 0.000330302 -0.000160980 15 1 0.001133832 -0.000456002 0.000609373 16 1 0.001134130 0.000456216 0.000609672 17 1 -0.000255251 -0.000330525 -0.000161029 18 6 -0.002040975 -0.000044556 0.001211473 19 1 -0.000178652 -0.000031220 0.000587231 20 1 0.000340500 -0.000098518 0.000035886 21 6 -0.002040990 0.000037997 0.001207927 22 1 0.000340053 0.000097790 0.000035671 23 1 -0.000178446 0.000030811 0.000586458 ------------------------------------------------------------------- Cartesian Forces: Max 0.005048461 RMS 0.001327002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000468796 Magnitude of corrector gradient = 0.0107173279 Magnitude of analytic gradient = 0.0110229062 Magnitude of difference = 0.0070028165 Angle between gradients (degrees)= 37.5483 Pt 18 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337939 -1.141123 -0.219116 2 6 0 0.002361 -0.774988 -0.821221 3 1 0 0.092753 -1.194791 -1.854081 4 6 0 -1.337869 1.141209 -0.219153 5 6 0 0.002428 0.774966 -0.821169 6 1 0 0.093007 1.194829 -1.853986 7 8 0 -1.873773 2.208654 0.029337 8 8 0 -1.873973 -2.208496 0.029402 9 8 0 -2.058205 0.000077 0.145527 10 6 0 1.148765 -1.286275 0.075701 11 6 0 0.934904 -0.672492 1.431782 12 6 0 0.934807 0.672056 1.431928 13 6 0 1.148680 1.286171 0.075997 14 1 0 1.144324 -2.403510 0.114245 15 1 0 0.767227 -1.317895 2.299462 16 1 0 0.767029 1.317246 2.299748 17 1 0 1.144086 2.403398 0.114792 18 6 0 2.458864 -0.761901 -0.524482 19 1 0 3.322198 -1.155009 0.068863 20 1 0 2.563177 -1.149505 -1.570289 21 6 0 2.458895 0.762080 -0.524145 22 1 0 2.563456 1.150158 -1.569749 23 1 0 3.322102 1.154898 0.069579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514262 0.000000 3 H 2.173216 1.118573 0.000000 4 C 2.282333 2.414645 3.190074 0.000000 5 C 2.414632 1.549953 2.225985 1.514250 0.000000 6 H 3.190153 2.225982 2.389620 2.173238 1.118572 7 O 3.401449 3.625665 4.358661 1.219991 2.509771 8 O 1.219991 2.509808 2.905705 3.401428 3.625658 9 O 1.397887 2.404425 3.170610 1.397876 2.404404 10 C 2.508322 1.542766 2.201724 3.487545 2.523327 11 C 2.847963 2.440525 3.432041 3.343739 2.835565 12 C 3.343492 2.835502 3.871954 2.848022 2.440567 13 C 3.487424 2.523375 3.315925 2.508197 1.542767 14 H 2.804707 2.198014 2.537934 4.340216 3.504516 15 H 3.287279 3.258593 4.209749 4.101468 3.834490 16 H 4.101115 3.834398 4.900946 3.287316 3.258650 17 H 4.339997 3.504539 4.234233 2.804415 2.197999 18 C 3.827893 2.474395 2.748401 4.257961 2.912741 19 H 4.669047 3.458032 3.758804 5.203056 3.941806 20 H 4.128491 2.694280 2.487083 4.721345 3.289712 21 C 4.258071 2.912969 3.346147 3.827816 2.474393 22 H 4.721765 3.290242 3.418188 4.128502 2.694441 23 H 5.202984 3.941912 4.432855 4.668928 3.458037 6 7 8 9 10 6 H 0.000000 7 O 2.905679 0.000000 8 O 4.358759 4.417150 0.000000 9 O 3.170678 2.219308 2.219284 0.000000 10 C 3.315750 4.620867 3.160629 3.456043 0.000000 11 C 3.871944 4.261047 3.495106 3.326485 1.503802 12 C 3.432077 3.495213 4.260740 3.326335 2.391692 13 C 2.201732 3.160438 4.620747 3.455862 2.572447 14 H 4.234058 5.512547 3.025780 4.004298 1.117908 15 H 4.900968 4.956298 3.594757 3.789400 2.256475 16 H 4.209846 3.594886 4.955826 3.789135 3.445349 17 H 2.538011 3.025343 5.512308 4.003943 3.689883 18 C 3.345691 5.282296 4.601402 4.629625 1.533476 19 H 4.432467 6.189823 5.302036 5.503529 2.177404 20 H 3.417327 5.789867 4.834126 5.061890 2.174523 21 C 2.748304 4.601188 5.282469 4.629611 2.504399 22 H 2.487149 4.833890 5.790391 5.062076 3.262678 23 H 3.758824 5.301805 6.189768 5.503370 3.268449 11 12 13 14 15 11 C 0.000000 12 C 1.344548 0.000000 13 C 2.391697 1.503804 0.000000 14 H 2.185448 3.352506 3.689882 0.000000 15 H 1.094317 2.177293 3.445354 2.468995 0.000000 16 H 2.177293 1.094317 2.256477 4.331605 2.635141 17 H 3.352509 2.185449 1.117909 4.806908 4.331607 18 C 2.481414 2.864703 2.504348 2.197924 3.338476 19 H 2.790975 3.300871 3.268577 2.510766 3.395582 20 H 3.448368 3.870786 3.262450 2.534428 4.269515 21 C 2.864645 2.481365 1.533462 3.486631 3.893686 22 H 3.870843 3.448354 2.174529 4.180709 4.928338 23 H 3.300556 2.790755 2.177393 4.172168 4.196960 16 17 18 19 20 16 H 0.000000 17 H 2.468993 0.000000 18 C 3.893768 3.486607 0.000000 19 H 4.197354 4.172354 1.118901 0.000000 20 H 4.928305 4.180483 1.120192 1.806367 0.000000 21 C 3.338411 2.197928 1.523981 2.184532 2.181616 22 H 4.269435 2.534344 2.181626 2.928231 2.299663 23 H 3.395351 2.510886 2.184538 2.309907 2.928380 21 22 23 21 C 0.000000 22 H 1.120190 0.000000 23 H 1.118902 1.806368 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3099329 0.9083564 0.6741087 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0088762207 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158177837106 A.U. after 10 cycles Convg = 0.9267D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000592647 -0.000211164 0.001783763 2 6 -0.000344800 0.000000890 0.001262261 3 1 -0.000112993 0.000179744 0.000487000 4 6 0.000590046 0.000211967 0.001784646 5 6 -0.000345302 0.000004442 0.001263496 6 1 -0.000113092 -0.000179223 0.000487791 7 8 -0.000688617 0.000058536 -0.001576423 8 8 -0.000680996 -0.000059195 -0.001577058 9 8 -0.001384909 -0.000000982 -0.004783917 10 6 -0.002272586 -0.000671156 -0.001384231 11 6 0.004014369 0.000598039 0.000254577 12 6 0.004016674 -0.000596508 0.000255139 13 6 -0.002269003 0.000671635 -0.001383844 14 1 -0.000208254 -0.000309241 -0.000091011 15 1 0.001198509 0.000274592 -0.000176369 16 1 0.001198944 -0.000274524 -0.000176620 17 1 -0.000207345 0.000309605 -0.000090768 18 6 -0.001506885 -0.000147560 0.001152416 19 1 -0.000253539 0.000127236 0.000504852 20 1 0.000268908 -0.000105123 0.000175704 21 6 -0.001506855 0.000141621 0.001149297 22 1 0.000268480 0.000104136 0.000175380 23 1 -0.000253403 -0.000127766 0.000503918 ------------------------------------------------------------------- Cartesian Forces: Max 0.004783917 RMS 0.001212965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000212951 Magnitude of corrector gradient = 0.0096114688 Magnitude of analytic gradient = 0.0100756453 Magnitude of difference = 0.0040738088 Angle between gradients (degrees)= 23.7336 Pt 18 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338182 -1.141051 -0.219476 2 6 0 0.002910 -0.775336 -0.820948 3 1 0 0.095066 -1.196316 -1.851527 4 6 0 -1.338112 1.141137 -0.219513 5 6 0 0.002976 0.775313 -0.820896 6 1 0 0.095322 1.196352 -1.851430 7 8 0 -1.873651 2.208618 0.029520 8 8 0 -1.873852 -2.208460 0.029586 9 8 0 -2.057936 0.000077 0.146014 10 6 0 1.148010 -1.285849 0.074909 11 6 0 0.934670 -0.671865 1.432088 12 6 0 0.934573 0.671429 1.432234 13 6 0 1.147925 1.285745 0.075205 14 1 0 1.144670 -2.403728 0.114731 15 1 0 0.765067 -1.316887 2.298413 16 1 0 0.764868 1.316237 2.298698 17 1 0 1.144433 2.403616 0.115280 18 6 0 2.459188 -0.761922 -0.524556 19 1 0 3.322654 -1.154797 0.068860 20 1 0 2.563155 -1.149707 -1.570342 21 6 0 2.459220 0.762101 -0.524218 22 1 0 2.563435 1.150360 -1.569802 23 1 0 3.322558 1.154686 0.069577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514610 0.000000 3 H 2.172750 1.117053 0.000000 4 C 2.282188 2.415146 3.190792 0.000000 5 C 2.415132 1.550650 2.226657 1.514598 0.000000 6 H 3.190871 2.226654 2.392668 2.172771 1.117050 7 O 3.401324 3.626121 4.359788 1.219973 2.509840 8 O 1.219973 2.509877 2.905109 3.401303 3.626114 9 O 1.397785 2.404863 3.171269 1.397774 2.404842 10 C 2.507744 1.540922 2.197240 3.486796 2.522293 11 C 2.848448 2.440298 3.429593 3.343695 2.835192 12 C 3.343448 2.835129 3.869926 2.848506 2.440340 13 C 3.486675 2.522341 3.313824 2.507618 1.540923 14 H 2.805459 2.197902 2.534893 4.340736 3.505020 15 H 3.285475 3.256467 4.205406 4.099414 3.832516 16 H 4.099059 3.832422 4.897543 3.285509 3.256524 17 H 4.340520 3.505045 4.234266 2.805169 2.197890 18 C 3.828424 2.474133 2.745655 4.258423 2.912711 19 H 4.669767 3.457811 3.755920 5.203577 3.941732 20 H 4.128600 2.693808 2.484492 4.721503 3.289664 21 C 4.258534 2.912940 3.344603 3.828347 2.474131 22 H 4.721923 3.290194 3.417470 4.128612 2.693969 23 H 5.203505 3.941838 4.431089 4.669647 3.457816 6 7 8 9 10 6 H 0.000000 7 O 2.905083 0.000000 8 O 4.359886 4.417078 0.000000 9 O 3.171336 2.219275 2.219252 0.000000 10 C 3.313647 4.619934 3.159892 3.454961 0.000000 11 C 3.869913 4.260404 3.495129 3.325836 1.504800 12 C 3.429626 3.495236 4.260097 3.325685 2.391406 13 C 2.197245 3.159699 4.619814 3.454779 2.571594 14 H 4.234087 5.512826 3.026029 4.004490 1.118593 15 H 4.897564 4.953776 3.592544 3.786366 2.256453 16 H 4.205500 3.592672 4.953302 3.786099 3.444254 17 H 2.534969 3.025593 5.512589 4.004137 3.689688 18 C 3.344143 5.282480 4.601606 4.629764 1.533964 19 H 4.430698 6.189967 5.302398 5.503675 2.178597 20 H 3.416607 5.789918 4.834020 5.061854 2.174401 21 C 2.745556 4.601391 5.282654 4.629750 2.504461 22 H 2.484555 4.833784 5.790443 5.062040 3.262456 23 H 3.755936 5.302166 6.189913 5.503516 3.268776 11 12 13 14 15 11 C 0.000000 12 C 1.343294 0.000000 13 C 2.391411 1.504803 0.000000 14 H 2.186064 3.352096 3.689686 0.000000 15 H 1.093316 2.175408 3.444260 2.468560 0.000000 16 H 2.175407 1.093315 2.256454 4.330370 2.633124 17 H 3.352099 2.186065 1.118595 4.807344 4.330374 18 C 2.482080 2.864956 2.504409 2.198221 3.338740 19 H 2.791788 3.301033 3.268904 2.511085 3.396827 20 H 3.448895 3.870953 3.262228 2.534588 4.269465 21 C 2.864898 2.482030 1.533951 3.486943 3.893532 22 H 3.871010 3.448882 2.174407 4.181159 4.927933 23 H 3.300717 2.791567 2.178587 4.172235 4.197278 16 17 18 19 20 16 H 0.000000 17 H 2.468558 0.000000 18 C 3.893614 3.486919 0.000000 19 H 4.197673 4.172422 1.118958 0.000000 20 H 4.927899 4.180933 1.120203 1.806613 0.000000 21 C 3.338675 2.198225 1.524023 2.184436 2.181786 22 H 4.269386 2.534505 2.181795 2.928375 2.300068 23 H 3.396596 2.511204 2.184442 2.309483 2.928524 21 22 23 21 C 0.000000 22 H 1.120202 0.000000 23 H 1.118959 1.806613 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3101048 0.9084239 0.6741684 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0329512058 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158153004162 A.U. after 10 cycles Convg = 0.5156D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000870651 -0.000221658 0.001907997 2 6 -0.001141373 0.000712927 0.001516076 3 1 -0.000248257 0.000023052 -0.000566912 4 6 0.000867756 0.000222393 0.001908802 5 6 -0.001141361 -0.000707390 0.001518599 6 1 -0.000248298 -0.000022130 -0.000567460 7 8 -0.000743684 0.000078990 -0.001635492 8 8 -0.000736082 -0.000079663 -0.001636144 9 8 -0.001428327 -0.000000998 -0.004935796 10 6 -0.001155916 -0.001196139 -0.000076349 11 6 0.004024202 -0.000833034 -0.000771854 12 6 0.004026285 0.000834374 -0.000771493 13 6 -0.001152183 0.001196776 -0.000075560 14 1 -0.000265874 0.000092948 -0.000145973 15 1 0.001200685 -0.000208997 0.000374884 16 1 0.001201001 0.000209382 0.000375287 17 1 -0.000265193 -0.000093272 -0.000146023 18 6 -0.001774069 -0.000143052 0.001182729 19 1 -0.000382192 0.000096620 0.000495705 20 1 0.000324463 -0.000088615 0.000187483 21 6 -0.001774238 0.000136825 0.001179462 22 1 0.000323998 0.000087704 0.000187188 23 1 -0.000381993 -0.000097044 0.000494844 ------------------------------------------------------------------- Cartesian Forces: Max 0.004935796 RMS 0.001233245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000099730 Magnitude of corrector gradient = 0.0098116138 Magnitude of analytic gradient = 0.0102441034 Magnitude of difference = 0.0028461773 Angle between gradients (degrees)= 16.1302 Pt 18 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338122 -1.141086 -0.219414 2 6 0 0.002675 -0.775181 -0.821238 3 1 0 0.093102 -1.195302 -1.854318 4 6 0 -1.338051 1.141172 -0.219451 5 6 0 0.002742 0.775159 -0.821185 6 1 0 0.093355 1.195337 -1.854225 7 8 0 -1.873663 2.208624 0.029528 8 8 0 -1.873864 -2.208466 0.029593 9 8 0 -2.057965 0.000077 0.146067 10 6 0 1.148688 -1.285997 0.075577 11 6 0 0.934413 -0.672342 1.431906 12 6 0 0.934315 0.671905 1.432052 13 6 0 1.148603 1.285892 0.075873 14 1 0 1.144984 -2.403449 0.114715 15 1 0 0.764202 -1.317431 2.298666 16 1 0 0.764004 1.316781 2.298952 17 1 0 1.144745 2.403336 0.115262 18 6 0 2.459138 -0.761896 -0.524618 19 1 0 3.323117 -1.155079 0.067595 20 1 0 2.562307 -1.149371 -1.570599 21 6 0 2.459169 0.762076 -0.524280 22 1 0 2.562588 1.150026 -1.570059 23 1 0 3.323021 1.154968 0.068313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514534 0.000000 3 H 2.173534 1.118898 0.000000 4 C 2.282258 2.414975 3.190627 0.000000 5 C 2.414961 1.550340 2.226711 1.514522 0.000000 6 H 3.190706 2.226708 2.390639 2.173555 1.118897 7 O 3.401372 3.625953 4.359329 1.219969 2.509866 8 O 1.219969 2.509904 2.905955 3.401351 3.625947 9 O 1.397858 2.404775 3.171366 1.397847 2.404754 10 C 2.508434 1.542257 2.201587 3.487415 2.523041 11 C 2.847980 2.440362 3.432282 3.343636 2.835434 12 C 3.343389 2.835371 3.872252 2.848039 2.440404 13 C 3.487293 2.523090 3.316029 2.508308 1.542258 14 H 2.805533 2.198211 2.538339 4.340676 3.504878 15 H 3.285056 3.256956 4.208630 4.099404 3.833044 16 H 4.099050 3.832951 4.900033 3.285092 3.257013 17 H 4.340456 3.504901 4.235020 2.805240 2.198196 18 C 3.828330 2.474342 2.748467 4.258338 2.912794 19 H 4.670087 3.458277 3.758772 5.204003 3.942161 20 H 4.127846 2.693191 2.485876 4.720697 3.288892 21 C 4.258449 2.913024 3.346432 3.828253 2.474340 22 H 4.721119 3.289424 3.417562 4.127857 2.693352 23 H 5.203931 3.942268 4.433132 4.669967 3.458282 6 7 8 9 10 6 H 0.000000 7 O 2.905930 0.000000 8 O 4.359426 4.417089 0.000000 9 O 3.171434 2.219285 2.219262 0.000000 10 C 3.315854 4.620509 3.160520 3.455659 0.000000 11 C 3.872242 4.260506 3.494650 3.325636 1.504032 12 C 3.432319 3.494756 4.260200 3.325485 2.391518 13 C 2.201596 3.160328 4.620388 3.455477 2.571889 14 H 4.234845 5.512776 3.026336 4.004598 1.118143 15 H 4.900056 4.953825 3.591939 3.786045 2.256311 16 H 4.208729 3.592068 4.953353 3.785780 3.444681 17 H 2.538417 3.025896 5.512536 4.004242 3.689548 18 C 3.345975 5.282445 4.601589 4.629756 1.533686 19 H 4.432743 6.190514 5.302799 5.504233 2.178381 20 H 3.416698 5.789159 4.833416 5.061135 2.174139 21 C 2.748371 4.601373 5.282620 4.629742 2.504354 22 H 2.485944 4.833180 5.789685 5.061322 3.262121 23 H 3.758793 5.302567 6.190461 5.504074 3.268958 11 12 13 14 15 11 C 0.000000 12 C 1.344247 0.000000 13 C 2.391523 1.504035 0.000000 14 H 2.185421 3.352247 3.689547 0.000000 15 H 1.093794 2.176561 3.444687 2.468617 0.000000 16 H 2.176561 1.093794 2.256313 4.330837 2.634213 17 H 3.352251 2.185422 1.118144 4.806785 4.330840 18 C 2.482095 2.865210 2.504303 2.197826 3.339515 19 H 2.792899 3.302421 3.269086 2.510958 3.398835 20 H 3.448569 3.870829 3.261892 2.534126 4.269969 21 C 2.865153 2.482045 1.533673 3.486538 3.894392 22 H 3.870887 3.448556 2.174145 4.180340 4.928444 23 H 3.302105 2.792678 2.178369 4.172329 4.199379 16 17 18 19 20 16 H 0.000000 17 H 2.468616 0.000000 18 C 3.894474 3.486513 0.000000 19 H 4.199775 4.172516 1.118825 0.000000 20 H 4.928410 4.180112 1.120204 1.806251 0.000000 21 C 3.339450 2.197831 1.523972 2.184538 2.181525 22 H 4.269889 2.534043 2.181535 2.928109 2.299397 23 H 3.398603 2.511078 2.184544 2.310047 2.928259 21 22 23 21 C 0.000000 22 H 1.120202 0.000000 23 H 1.118826 1.806252 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3099603 0.9083555 0.6741410 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0111211756 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158138093327 A.U. after 9 cycles Convg = 0.8160D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000869043 -0.000178338 0.001878924 2 6 -0.000685071 0.000190510 0.000955512 3 1 -0.000133446 0.000291839 0.000669091 4 6 0.000866379 0.000179089 0.001879778 5 6 -0.000685715 -0.000185023 0.000956182 6 1 -0.000133533 -0.000291414 0.000670349 7 8 -0.000738220 0.000094498 -0.001620296 8 8 -0.000730576 -0.000095124 -0.001620935 9 8 -0.001382310 -0.000001009 -0.004926424 10 6 -0.001889493 -0.000942726 -0.001077925 11 6 0.003967710 0.000375805 -0.000174448 12 6 0.003970016 -0.000374188 -0.000173861 13 6 -0.001885760 0.000943138 -0.001077492 14 1 -0.000253619 -0.000180810 -0.000127387 15 1 0.001239722 0.000029836 0.000118514 16 1 0.001240107 -0.000029803 0.000118329 17 1 -0.000252690 0.000181208 -0.000127171 18 6 -0.001693310 -0.000116445 0.001112698 19 1 -0.000311005 0.000097163 0.000572273 20 1 0.000313204 -0.000107937 0.000156817 21 6 -0.001693233 0.000110525 0.001109625 22 1 0.000312752 0.000106946 0.000156576 23 1 -0.000310952 -0.000097740 0.000571275 ------------------------------------------------------------------- Cartesian Forces: Max 0.004926424 RMS 0.001209092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000074044 Magnitude of corrector gradient = 0.0097120575 Magnitude of analytic gradient = 0.0100434716 Magnitude of difference = 0.0021100038 Angle between gradients (degrees)= 12.1114 Pt 18 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338244 -1.141038 -0.219654 2 6 0 0.002722 -0.775249 -0.821328 3 1 0 0.095649 -1.196733 -1.851321 4 6 0 -1.338173 1.141124 -0.219690 5 6 0 0.002789 0.775225 -0.821276 6 1 0 0.095906 1.196769 -1.851223 7 8 0 -1.873600 2.208613 0.029644 8 8 0 -1.873801 -2.208455 0.029710 9 8 0 -2.057838 0.000077 0.146403 10 6 0 1.148529 -1.285845 0.075287 11 6 0 0.934118 -0.671958 1.432041 12 6 0 0.934021 0.671522 1.432187 13 6 0 1.148443 1.285741 0.075583 14 1 0 1.145132 -2.403562 0.114918 15 1 0 0.763194 -1.317185 2.298488 16 1 0 0.762994 1.316535 2.298773 17 1 0 1.144893 2.403450 0.115467 18 6 0 2.459345 -0.761894 -0.524728 19 1 0 3.323397 -1.155099 0.067653 20 1 0 2.562414 -1.149404 -1.570788 21 6 0 2.459376 0.762074 -0.524390 22 1 0 2.562696 1.150059 -1.570247 23 1 0 3.323301 1.154989 0.068371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514597 0.000000 3 H 2.172899 1.116768 0.000000 4 C 2.282162 2.415047 3.191182 0.000000 5 C 2.415033 1.550474 2.226710 1.514584 0.000000 6 H 3.191261 2.226706 2.393502 2.172919 1.116763 7 O 3.401311 3.626040 4.360316 1.219993 2.509880 8 O 1.219993 2.509917 2.905270 3.401290 3.626033 9 O 1.397841 2.404900 3.171871 1.397830 2.404878 10 C 2.508385 1.541914 2.197342 3.487245 2.522807 11 C 2.848115 2.440458 3.429123 3.343470 2.835339 12 C 3.343223 2.835276 3.869711 2.848173 2.440501 13 C 3.487124 2.522856 3.314214 2.508258 1.541916 14 H 2.805897 2.198422 2.534550 4.340918 3.505153 15 H 3.284525 3.256572 4.204882 4.098811 3.832665 16 H 4.098456 3.832571 4.897463 3.284560 3.256629 17 H 4.340700 3.505177 4.234441 2.805605 2.198410 18 C 3.828642 2.474499 2.745176 4.258600 2.912962 19 H 4.670507 3.458533 3.755336 5.204368 3.942434 20 H 4.128046 2.693271 2.483117 4.720865 3.289020 21 C 4.258711 2.913191 3.344380 3.828564 2.474498 22 H 4.721288 3.289552 3.416541 4.128058 2.693433 23 H 5.204296 3.942540 4.430976 4.670387 3.458539 6 7 8 9 10 6 H 0.000000 7 O 2.905244 0.000000 8 O 4.360413 4.417068 0.000000 9 O 3.171938 2.219280 2.219257 0.000000 10 C 3.314035 4.620236 3.160342 3.455350 0.000000 11 C 3.869697 4.260010 3.494534 3.325102 1.504530 12 C 3.429154 3.494640 4.259703 3.324951 2.391334 13 C 2.197346 3.160149 4.620116 3.455168 2.571587 14 H 4.234261 5.512909 3.026431 4.004684 1.118424 15 H 4.897483 4.952937 3.591025 3.784822 2.256565 16 H 4.204975 3.591152 4.952463 3.784555 3.444547 17 H 2.534625 3.025992 5.512671 4.004329 3.689516 18 C 3.343919 5.282580 4.601749 4.629899 1.533878 19 H 4.430583 6.190701 5.303005 5.504392 2.178808 20 H 3.415675 5.789290 4.833548 5.061303 2.174224 21 C 2.745075 4.601533 5.282755 4.629884 2.504378 22 H 2.483179 4.833312 5.789817 5.061490 3.262098 23 H 3.755351 5.302773 6.190648 5.504232 3.269152 11 12 13 14 15 11 C 0.000000 12 C 1.343480 0.000000 13 C 2.391338 1.504532 0.000000 14 H 2.185816 3.352000 3.689515 0.000000 15 H 1.093738 2.175917 3.444554 2.468617 0.000000 16 H 2.175916 1.093738 2.256566 4.330632 2.633720 17 H 3.352004 2.185817 1.118426 4.807013 4.330636 18 C 2.482609 2.865451 2.504326 2.198040 3.340033 19 H 2.793498 3.302668 3.269280 2.511122 3.399637 20 H 3.449099 3.871084 3.261868 2.534405 4.270437 21 C 2.865393 2.482559 1.533865 3.486719 3.894739 22 H 3.871142 3.449085 2.174230 4.180609 4.928753 23 H 3.302351 2.793276 2.178797 4.172514 4.199906 16 17 18 19 20 16 H 0.000000 17 H 2.468615 0.000000 18 C 3.894820 3.486694 0.000000 19 H 4.200301 4.172702 1.118978 0.000000 20 H 4.928718 4.180382 1.120281 1.806547 0.000000 21 C 3.339968 2.198044 1.523968 2.184628 2.181585 22 H 4.270357 2.534321 2.181595 2.928333 2.299463 23 H 3.399406 2.511241 2.184634 2.310088 2.928484 21 22 23 21 C 0.000000 22 H 1.120279 0.000000 23 H 1.118979 1.806548 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3100301 0.9083656 0.6741577 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0225321876 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158117134226 A.U. after 10 cycles Convg = 0.5449D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000887159 -0.000235663 0.001974668 2 6 -0.000753409 0.000577872 0.001933280 3 1 -0.000274338 -0.000005333 -0.000715037 4 6 0.000884163 0.000236384 0.001975428 5 6 -0.000753199 -0.000572541 0.001936521 6 1 -0.000274400 0.000006474 -0.000716229 7 8 -0.000725783 0.000049363 -0.001663538 8 8 -0.000718196 -0.000050044 -0.001664195 9 8 -0.001368032 -0.000001020 -0.005010656 10 6 -0.001584056 -0.001025326 -0.000448135 11 6 0.004007483 -0.000695692 -0.000480448 12 6 0.004009590 0.000697014 -0.000480074 13 6 -0.001580439 0.001025915 -0.000447401 14 1 -0.000273572 0.000003811 -0.000146313 15 1 0.001258665 -0.000025674 0.000154571 16 1 0.001259013 0.000026077 0.000154898 17 1 -0.000272832 -0.000004034 -0.000146314 18 6 -0.001778380 -0.000162433 0.001167657 19 1 -0.000415611 0.000120457 0.000514717 20 1 0.000330295 -0.000093971 0.000214306 21 6 -0.001778544 0.000156270 0.001164477 22 1 0.000329825 0.000093009 0.000213991 23 1 -0.000415401 -0.000120915 0.000513824 ------------------------------------------------------------------- Cartesian Forces: Max 0.005010656 RMS 0.001252942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000067022 Magnitude of corrector gradient = 0.0099004442 Magnitude of analytic gradient = 0.0104077178 Magnitude of difference = 0.0019985669 Angle between gradients (degrees)= 10.9278 Pt 18 Step number 7 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338234 -1.141057 -0.219668 2 6 0 0.002888 -0.775280 -0.821334 3 1 0 0.093267 -1.195500 -1.854660 4 6 0 -1.338164 1.141142 -0.219705 5 6 0 0.002955 0.775257 -0.821281 6 1 0 0.093519 1.195534 -1.854569 7 8 0 -1.873574 2.208604 0.029699 8 8 0 -1.873776 -2.208446 0.029764 9 8 0 -2.057779 0.000077 0.146586 10 6 0 1.148787 -1.285809 0.075577 11 6 0 0.933885 -0.672280 1.431982 12 6 0 0.933787 0.671844 1.432128 13 6 0 1.148701 1.285705 0.075872 14 1 0 1.145412 -2.403341 0.114963 15 1 0 0.761829 -1.317156 2.298126 16 1 0 0.761629 1.316506 2.298412 17 1 0 1.145172 2.403228 0.115510 18 6 0 2.459373 -0.761883 -0.524770 19 1 0 3.323679 -1.155200 0.066880 20 1 0 2.561852 -1.149282 -1.570872 21 6 0 2.459405 0.762064 -0.524432 22 1 0 2.562134 1.149938 -1.570331 23 1 0 3.323582 1.155091 0.067600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514729 0.000000 3 H 2.173789 1.119159 0.000000 4 C 2.282199 2.415171 3.190920 0.000000 5 C 2.415157 1.550537 2.227086 1.514717 0.000000 6 H 3.190999 2.227083 2.391034 2.173811 1.119160 7 O 3.401324 3.626145 4.359725 1.219976 2.509983 8 O 1.219976 2.510020 2.906265 3.401303 3.626139 9 O 1.397882 2.405077 3.171969 1.397871 2.405056 10 C 2.508665 1.542133 2.201839 3.487436 2.522950 11 C 2.847846 2.440245 3.432552 3.343468 2.835346 12 C 3.343220 2.835283 3.872522 2.847903 2.440286 13 C 3.487315 2.522999 3.316214 2.508537 1.542133 14 H 2.806036 2.198316 2.538760 4.340912 3.505031 15 H 3.283377 3.255864 4.208017 4.097886 3.832073 16 H 4.097532 3.831980 4.899479 3.283412 3.255921 17 H 4.340692 3.505054 4.235437 2.805742 2.198301 18 C 3.828666 2.474358 2.748652 4.258622 2.912852 19 H 4.670732 3.458455 3.758923 5.204622 3.942423 20 H 4.127529 2.692579 2.485274 4.720362 3.288418 21 C 4.258733 2.913083 3.346666 3.828588 2.474356 22 H 4.720786 3.288951 3.417196 4.127540 2.692741 23 H 5.204551 3.942530 4.433430 4.670612 3.458460 6 7 8 9 10 6 H 0.000000 7 O 2.906240 0.000000 8 O 4.359821 4.417050 0.000000 9 O 3.172037 2.219275 2.219252 0.000000 10 C 3.316040 4.620357 3.160577 3.455519 0.000000 11 C 3.872514 4.260014 3.494135 3.324810 1.504140 12 C 3.432591 3.494241 4.259707 3.324659 2.391415 13 C 2.201850 3.160383 4.620236 3.455336 2.571515 14 H 4.235261 5.512856 3.026672 4.004729 1.118231 15 H 4.899503 4.951979 3.589746 3.783440 2.256202 16 H 4.208118 3.589874 4.951505 3.783173 3.444261 17 H 2.538841 3.026230 5.512617 4.004372 3.689256 18 C 3.346209 5.282581 4.601764 4.629899 1.533803 19 H 4.433041 6.190961 5.303229 5.504643 2.178827 20 H 3.416331 5.788802 4.833080 5.060798 2.173979 21 C 2.748559 4.601548 5.282757 4.629885 2.504299 22 H 2.485343 4.832843 5.789330 5.060985 3.261813 23 H 3.758946 5.302995 6.190908 5.504484 3.269219 11 12 13 14 15 11 C 0.000000 12 C 1.344124 0.000000 13 C 2.391419 1.504142 0.000000 14 H 2.185373 3.352085 3.689255 0.000000 15 H 1.093469 2.176153 3.444266 2.468428 0.000000 16 H 2.176153 1.093469 2.256204 4.330358 2.633662 17 H 3.352088 2.185374 1.118232 4.806570 4.330361 18 C 2.482745 2.865735 2.504247 2.197757 3.340469 19 H 2.794249 3.303570 3.269347 2.510978 3.401141 20 H 3.448904 3.871060 3.261583 2.533970 4.270528 21 C 2.865678 2.482695 1.533789 3.486429 3.895094 22 H 3.871118 3.448891 2.173985 4.180085 4.928754 23 H 3.303252 2.794027 2.178816 4.172422 4.201170 16 17 18 19 20 16 H 0.000000 17 H 2.468427 0.000000 18 C 3.895176 3.486405 0.000000 19 H 4.201566 4.172610 1.118826 0.000000 20 H 4.928719 4.179856 1.120227 1.806280 0.000000 21 C 3.340403 2.197761 1.523947 2.184610 2.181462 22 H 4.270449 2.533886 2.181472 2.928152 2.299221 23 H 3.400909 2.511098 2.184616 2.310291 2.928303 21 22 23 21 C 0.000000 22 H 1.120225 0.000000 23 H 1.118828 1.806280 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3099564 0.9083410 0.6741630 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0094730813 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158099885363 A.U. after 9 cycles Convg = 0.5531D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001032086 -0.000172794 0.001985789 2 6 -0.000866489 0.000272557 0.000782689 3 1 -0.000134922 0.000360386 0.000833031 4 6 0.001029410 0.000173508 0.001986622 5 6 -0.000867394 -0.000266784 0.000782534 6 1 -0.000134972 -0.000360167 0.000835061 7 8 -0.000747159 0.000080809 -0.001668876 8 8 -0.000739504 -0.000081409 -0.001669516 9 8 -0.001319951 -0.000001048 -0.005070974 10 6 -0.001779266 -0.001071144 -0.001002234 11 6 0.003968042 0.000328322 -0.000441328 12 6 0.003970325 -0.000326726 -0.000440849 13 6 -0.001775320 0.001071701 -0.001001733 14 1 -0.000270770 -0.000135999 -0.000141908 15 1 0.001263979 -0.000121996 0.000300802 16 1 0.001264332 0.000122084 0.000300757 17 1 -0.000269885 0.000136256 -0.000141741 18 6 -0.001793921 -0.000116156 0.001139417 19 1 -0.000352568 0.000097642 0.000585666 20 1 0.000335398 -0.000109671 0.000163018 21 6 -0.001793897 0.000110129 0.001136314 22 1 0.000334936 0.000108696 0.000162774 23 1 -0.000352491 -0.000098194 0.000584685 ------------------------------------------------------------------- Cartesian Forces: Max 0.005070974 RMS 0.001236248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000075642 Magnitude of corrector gradient = 0.0100517590 Magnitude of analytic gradient = 0.0102690430 Magnitude of difference = 0.0019996419 Angle between gradients (degrees)= 11.2281 Pt 18 Step number 8 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338317 -1.141020 -0.219845 2 6 0 0.002651 -0.775216 -0.821627 3 1 0 0.096022 -1.196998 -1.851227 4 6 0 -1.338246 1.141105 -0.219882 5 6 0 0.002717 0.775192 -0.821575 6 1 0 0.096280 1.197033 -1.851127 7 8 0 -1.873534 2.208605 0.029782 8 8 0 -1.873736 -2.208447 0.029847 9 8 0 -2.057711 0.000077 0.146829 10 6 0 1.148870 -1.285794 0.075494 11 6 0 0.933614 -0.671994 1.432040 12 6 0 0.933516 0.671557 1.432187 13 6 0 1.148784 1.285689 0.075790 14 1 0 1.145545 -2.403455 0.115112 15 1 0 0.761593 -1.317361 2.298511 16 1 0 0.761393 1.316710 2.298797 17 1 0 1.145305 2.403343 0.115660 18 6 0 2.459522 -0.761873 -0.524864 19 1 0 3.323952 -1.155288 0.066749 20 1 0 2.561891 -1.149211 -1.571092 21 6 0 2.459553 0.762054 -0.524526 22 1 0 2.562173 1.149867 -1.570550 23 1 0 3.323855 1.155179 0.067469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514645 0.000000 3 H 2.172986 1.116554 0.000000 4 C 2.282125 2.415034 3.191416 0.000000 5 C 2.415020 1.550408 2.226751 1.514632 0.000000 6 H 3.191495 2.226747 2.394031 2.173006 1.116548 7 O 3.401288 3.626039 4.360674 1.220009 2.509940 8 O 1.220009 2.509978 2.905412 3.401267 3.626031 9 O 1.397885 2.405011 3.172347 1.397874 2.404989 10 C 2.508841 1.542509 2.197414 3.487525 2.523106 11 C 2.847873 2.440566 3.428853 3.343280 2.835436 12 C 3.343033 2.835373 3.869586 2.847931 2.440609 13 C 3.487404 2.523155 3.314429 2.508714 1.542511 14 H 2.806334 2.198829 2.534467 4.341123 3.505315 15 H 3.283723 3.256559 4.204497 4.098254 3.832703 16 H 4.097899 3.832609 4.897360 3.283757 3.256617 17 H 4.340904 3.505339 4.234630 2.806040 2.198816 18 C 3.828886 2.474765 2.744941 4.258801 2.913159 19 H 4.671091 3.459004 3.754983 5.204966 3.942902 20 H 4.127657 2.692820 2.482190 4.720422 3.288536 21 C 4.258913 2.913390 3.344294 3.828808 2.474764 22 H 4.720846 3.289071 3.415912 4.127669 2.692983 23 H 5.204895 3.943009 4.430918 4.670970 3.459010 6 7 8 9 10 6 H 0.000000 7 O 2.905385 0.000000 8 O 4.360771 4.417053 0.000000 9 O 3.172414 2.219283 2.219260 0.000000 10 C 3.314248 4.620372 3.160621 3.455535 0.000000 11 C 3.869570 4.259608 3.494002 3.324376 1.504428 12 C 3.428883 3.494108 4.259301 3.324225 2.391278 13 C 2.197415 3.160426 4.620252 3.455352 2.571483 14 H 4.234450 5.513005 3.026774 4.004850 1.118368 15 H 4.897379 4.952118 3.589685 3.783367 2.256720 16 H 4.204588 3.589811 4.951644 3.783099 3.444740 17 H 2.534539 3.026332 5.512766 4.004494 3.689357 18 C 3.343830 5.282684 4.601892 4.630026 1.533862 19 H 4.430522 6.191204 5.303439 5.504869 2.179011 20 H 3.415042 5.788844 4.833195 5.060913 2.174058 21 C 2.744838 4.601675 5.282860 4.630011 2.504315 22 H 2.482252 4.832958 5.789373 5.061100 3.261799 23 H 3.754997 5.303205 6.191152 5.504709 3.269399 11 12 13 14 15 11 C 0.000000 12 C 1.343551 0.000000 13 C 2.391283 1.504430 0.000000 14 H 2.185675 3.351916 3.689355 0.000000 15 H 1.094012 2.176206 3.444746 2.468654 0.000000 16 H 2.176205 1.094012 2.256721 4.330783 2.634071 17 H 3.351920 2.185676 1.118370 4.806798 4.330787 18 C 2.483133 2.865914 2.504263 2.197930 3.341104 19 H 2.794872 3.303932 3.269527 2.511118 3.401869 20 H 3.449322 3.871237 3.261569 2.534254 4.271203 21 C 2.865857 2.483083 1.533848 3.486575 3.895712 22 H 3.871296 3.449309 2.174064 4.180238 4.929396 23 H 3.303615 2.794649 2.178999 4.172671 4.201927 16 17 18 19 20 16 H 0.000000 17 H 2.468652 0.000000 18 C 3.895794 3.486550 0.000000 19 H 4.202323 4.172859 1.118937 0.000000 20 H 4.929360 4.180010 1.120313 1.806460 0.000000 21 C 3.341039 2.197934 1.523927 2.184718 2.181446 22 H 4.271123 2.534171 2.181456 2.928276 2.299078 23 H 3.401636 2.511238 2.184724 2.310468 2.928427 21 22 23 21 C 0.000000 22 H 1.120311 0.000000 23 H 1.118939 1.806460 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3099744 0.9083227 0.6741578 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0149653403 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158082956687 A.U. after 10 cycles Convg = 0.4547D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000937936 -0.000246693 0.002055097 2 6 -0.000559854 0.000525992 0.002208289 3 1 -0.000284198 -0.000030995 -0.000824616 4 6 0.000934792 0.000247394 0.002055819 5 6 -0.000559360 -0.000520885 0.002212485 6 1 -0.000284297 0.000032402 -0.000826716 7 8 -0.000715263 0.000022709 -0.001697039 8 8 -0.000707688 -0.000023393 -0.001697703 9 8 -0.001310566 -0.000001042 -0.005102896 10 6 -0.001831555 -0.000955703 -0.000631114 11 6 0.004005318 -0.000673219 -0.000343457 12 6 0.004007463 0.000674640 -0.000342941 13 6 -0.001828078 0.000956158 -0.000630393 14 1 -0.000285360 -0.000021722 -0.000154126 15 1 0.001302942 0.000088031 0.000008918 16 1 0.001303318 -0.000087706 0.000009075 17 1 -0.000284560 0.000021654 -0.000154078 18 6 -0.001840305 -0.000163775 0.001163707 19 1 -0.000420062 0.000122783 0.000547628 20 1 0.000340078 -0.000100404 0.000218546 21 6 -0.001840430 0.000157636 0.001160567 22 1 0.000339603 0.000099421 0.000218248 23 1 -0.000419876 -0.000123282 0.000546700 ------------------------------------------------------------------- Cartesian Forces: Max 0.005102896 RMS 0.001287480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000086253 Magnitude of corrector gradient = 0.0101078639 Magnitude of analytic gradient = 0.0106946161 Magnitude of difference = 0.0022659812 Angle between gradients (degrees)= 12.0837 Pt 18 Step number 9 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338343 -1.141033 -0.219892 2 6 0 0.002986 -0.775329 -0.821488 3 1 0 0.093542 -1.195737 -1.854765 4 6 0 -1.338272 1.141119 -0.219929 5 6 0 0.003054 0.775305 -0.821436 6 1 0 0.093793 1.195769 -1.854676 7 8 0 -1.873505 2.208596 0.029845 8 8 0 -1.873707 -2.208438 0.029911 9 8 0 -2.057650 0.000078 0.147031 10 6 0 1.148969 -1.285691 0.075643 11 6 0 0.933440 -0.672249 1.432044 12 6 0 0.933342 0.671812 1.432190 13 6 0 1.148882 1.285586 0.075939 14 1 0 1.145738 -2.403235 0.115133 15 1 0 0.759963 -1.316995 2.297797 16 1 0 0.759763 1.316344 2.298082 17 1 0 1.145497 2.403123 0.115681 18 6 0 2.459577 -0.761869 -0.524902 19 1 0 3.324159 -1.155329 0.066261 20 1 0 2.561480 -1.149179 -1.571121 21 6 0 2.459608 0.762051 -0.524563 22 1 0 2.561762 1.149836 -1.570580 23 1 0 3.324062 1.155220 0.066982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514867 0.000000 3 H 2.173958 1.119198 0.000000 4 C 2.282152 2.415288 3.191187 0.000000 5 C 2.415275 1.550633 2.227322 1.514855 0.000000 6 H 3.191266 2.227319 2.391506 2.173981 1.119200 7 O 3.401291 3.626264 4.360104 1.219987 2.510075 8 O 1.219987 2.510112 2.906482 3.401270 3.626258 9 O 1.397916 2.405308 3.172505 1.397905 2.405287 10 C 2.508981 1.542268 2.201929 3.487568 2.523009 11 C 2.847744 2.440241 3.432576 3.343350 2.835348 12 C 3.343103 2.835286 3.872606 2.847802 2.440282 13 C 3.487447 2.523058 3.316372 2.508853 1.542268 14 H 2.806430 2.198459 2.538831 4.341085 3.505140 15 H 3.282166 3.255205 4.207445 4.096811 3.831481 16 H 4.096456 3.831387 4.899035 3.282200 3.255262 17 H 4.340865 3.505163 4.235688 2.806135 2.198444 18 C 3.828967 2.474466 2.748617 4.258876 2.912961 19 H 4.671296 3.458712 3.758837 5.205174 3.942726 20 H 4.127288 2.692137 2.484620 4.720090 3.288040 21 C 4.258988 2.913192 3.346735 3.828888 2.474463 22 H 4.720515 3.288576 3.416809 4.127299 2.692300 23 H 5.205103 3.942834 4.433550 4.671175 3.458716 6 7 8 9 10 6 H 0.000000 7 O 2.906458 0.000000 8 O 4.360201 4.417033 0.000000 9 O 3.172572 2.219278 2.219255 0.000000 10 C 3.316198 4.620333 3.160716 3.455532 0.000000 11 C 3.872599 4.259620 3.493699 3.324138 1.504190 12 C 3.432617 3.493804 4.259313 3.323987 2.391345 13 C 2.201943 3.160521 4.620213 3.455348 2.571277 14 H 4.235513 5.512902 3.026922 4.004825 1.118247 15 H 4.899061 4.950611 3.588064 3.781457 2.256163 16 H 4.207547 3.588191 4.950137 3.781190 3.444024 17 H 2.538915 3.026480 5.512662 4.004467 3.689032 18 C 3.346278 5.282708 4.601927 4.630053 1.533863 19 H 4.433162 6.191367 5.303600 5.505030 2.179113 20 H 3.415943 5.788509 4.832827 5.060553 2.173858 21 C 2.748525 4.601709 5.282884 4.630039 2.504250 22 H 2.484691 4.832590 5.789038 5.060741 3.261568 23 H 3.758863 5.303365 6.191315 5.504869 3.269427 11 12 13 14 15 11 C 0.000000 12 C 1.344060 0.000000 13 C 2.391350 1.504192 0.000000 14 H 2.185324 3.351965 3.689031 0.000000 15 H 1.093307 2.175934 3.444030 2.468352 0.000000 16 H 2.175934 1.093307 2.256165 4.330071 2.633340 17 H 3.351968 2.185325 1.118248 4.806358 4.330075 18 C 2.483297 2.866190 2.504197 2.197703 3.341329 19 H 2.795401 3.304574 3.269555 2.511011 3.403085 20 H 3.449200 3.871269 3.261338 2.533858 4.271084 21 C 2.866132 2.483247 1.533850 3.486331 3.895759 22 H 3.871328 3.449187 2.173864 4.179841 4.929105 23 H 3.304257 2.795178 2.179102 4.172531 4.202736 16 17 18 19 20 16 H 0.000000 17 H 2.468351 0.000000 18 C 3.895841 3.486306 0.000000 19 H 4.203132 4.172719 1.118833 0.000000 20 H 4.929070 4.179612 1.120254 1.806305 0.000000 21 C 3.341264 2.197708 1.523920 2.184689 2.181390 22 H 4.271004 2.533774 2.181399 2.928188 2.299015 23 H 3.402852 2.511132 2.184695 2.310548 2.928339 21 22 23 21 C 0.000000 22 H 1.120252 0.000000 23 H 1.118834 1.806306 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3099307 0.9083073 0.6741695 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0052344348 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158066767495 A.U. after 10 cycles Convg = 0.5055D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001147891 -0.000172891 0.002079833 2 6 -0.000908712 0.000314850 0.000799772 3 1 -0.000142390 0.000386782 0.000865199 4 6 0.001145244 0.000173582 0.002080645 5 6 -0.000909915 -0.000308795 0.000798654 6 1 -0.000142383 -0.000386811 0.000868175 7 8 -0.000747557 0.000058938 -0.001710611 8 8 -0.000739892 -0.000059513 -0.001711250 9 8 -0.001255049 -0.000001087 -0.005193473 10 6 -0.001811527 -0.001103038 -0.001012339 11 6 0.003974721 0.000303261 -0.000598105 12 6 0.003976971 -0.000301758 -0.000597784 13 6 -0.001807402 0.001103773 -0.001011833 14 1 -0.000278493 -0.000127081 -0.000148571 15 1 0.001285991 -0.000201140 0.000391989 16 1 0.001286322 0.000201341 0.000392120 17 1 -0.000277644 0.000127204 -0.000148437 18 6 -0.001866010 -0.000122249 0.001163776 19 1 -0.000382457 0.000102733 0.000593875 20 1 0.000350570 -0.000112055 0.000172531 21 6 -0.001866032 0.000116131 0.001160647 22 1 0.000350105 0.000111088 0.000172270 23 1 -0.000382351 -0.000103264 0.000592917 ------------------------------------------------------------------- Cartesian Forces: Max 0.005193473 RMS 0.001264575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000086758 Magnitude of corrector gradient = 0.0103784202 Magnitude of analytic gradient = 0.0105043492 Magnitude of difference = 0.0021812250 Angle between gradients (degrees)= 11.9712 Pt 18 Step number 10 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338394 -1.141003 -0.220024 2 6 0 0.002669 -0.775224 -0.821830 3 1 0 0.096105 -1.197106 -1.851449 4 6 0 -1.338323 1.141088 -0.220061 5 6 0 0.002735 0.775199 -0.821779 6 1 0 0.096365 1.197140 -1.851348 7 8 0 -1.873477 2.208600 0.029906 8 8 0 -1.873680 -2.208442 0.029972 9 8 0 -2.057603 0.000078 0.147212 10 6 0 1.149117 -1.285721 0.075633 11 6 0 0.933188 -0.672016 1.432060 12 6 0 0.933090 0.671579 1.432207 13 6 0 1.149030 1.285617 0.075928 14 1 0 1.145934 -2.403372 0.115311 15 1 0 0.760040 -1.317408 2.298395 16 1 0 0.759840 1.316757 2.298680 17 1 0 1.145693 2.403259 0.115859 18 6 0 2.459690 -0.761858 -0.524978 19 1 0 3.324429 -1.155428 0.065998 20 1 0 2.561441 -1.149070 -1.571329 21 6 0 2.459721 0.762040 -0.524639 22 1 0 2.561724 1.149728 -1.570788 23 1 0 3.324332 1.155319 0.066720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514732 0.000000 3 H 2.173128 1.116615 0.000000 4 C 2.282091 2.415085 3.191577 0.000000 5 C 2.415071 1.550423 2.226865 1.514720 0.000000 6 H 3.191655 2.226860 2.394246 2.173147 1.116608 7 O 3.401267 3.626097 4.360915 1.220022 2.510015 8 O 1.220022 2.510053 2.905615 3.401246 3.626089 9 O 1.397923 2.405173 3.172752 1.397912 2.405151 10 C 2.509196 1.542851 2.197801 3.487721 2.523278 11 C 2.847703 2.440602 3.428974 3.343144 2.835483 12 C 3.342896 2.835419 3.869744 2.847761 2.440645 13 C 3.487600 2.523327 3.314717 2.509068 1.542854 14 H 2.806761 2.199125 2.534830 4.341336 3.505475 15 H 3.282831 3.256283 4.204342 4.097554 3.832493 16 H 4.097199 3.832398 4.897308 3.282865 3.256341 17 H 4.341117 3.505499 4.234922 2.806466 2.199113 18 C 3.829124 2.474924 2.745086 4.259000 2.913291 19 H 4.671609 3.459318 3.755052 5.205484 3.943237 20 H 4.127324 2.692364 2.481664 4.720054 3.288102 21 C 4.259112 2.913521 3.344451 3.829045 2.474923 22 H 4.720480 3.288638 3.415505 4.127336 2.692529 23 H 5.205414 3.943344 4.431109 4.671488 3.459325 6 7 8 9 10 6 H 0.000000 7 O 2.905588 0.000000 8 O 4.361012 4.417041 0.000000 9 O 3.172818 2.219286 2.219263 0.000000 10 C 3.314535 4.620437 3.160822 3.455641 0.000000 11 C 3.869727 4.259266 3.493560 3.323759 1.504379 12 C 3.429002 3.493665 4.258959 3.323608 2.391231 13 C 2.197801 3.160627 4.620317 3.455458 2.571338 14 H 4.234740 5.513113 3.027102 4.005026 1.118359 15 H 4.897324 4.951180 3.588337 3.781861 2.256780 16 H 4.204431 3.588464 4.950706 3.781593 3.444760 17 H 2.534900 3.026659 5.512873 4.004669 3.689202 18 C 3.343985 5.282788 4.602028 4.630153 1.533873 19 H 4.430710 6.191624 5.303817 5.505275 2.179232 20 H 3.414633 5.788471 4.832880 5.060583 2.173894 21 C 2.744981 4.601811 5.282965 4.630139 2.504263 22 H 2.481725 4.832643 5.789002 5.060771 3.261529 23 H 3.755064 5.303581 6.191572 5.505115 3.269605 11 12 13 14 15 11 C 0.000000 12 C 1.343595 0.000000 13 C 2.391236 1.504382 0.000000 14 H 2.185563 3.351841 3.689200 0.000000 15 H 1.094097 2.176304 3.444766 2.468621 0.000000 16 H 2.176303 1.094097 2.256782 4.330765 2.634165 17 H 3.351844 2.185564 1.118360 4.806631 4.330769 18 C 2.483602 2.866325 2.504211 2.197838 3.341988 19 H 2.796041 3.304993 3.269734 2.511102 3.403810 20 H 3.449513 3.871372 3.261298 2.534105 4.271785 21 C 2.866268 2.483552 1.533860 3.486460 3.896478 22 H 3.871431 3.449500 2.173900 4.179941 4.929848 23 H 3.304675 2.795818 2.179220 4.172776 4.203612 16 17 18 19 20 16 H 0.000000 17 H 2.468619 0.000000 18 C 3.896560 3.486435 0.000000 19 H 4.204008 4.172964 1.118894 0.000000 20 H 4.929812 4.179712 1.120329 1.806386 0.000000 21 C 3.341922 2.197842 1.523898 2.184778 2.181341 22 H 4.271706 2.534021 2.181351 2.928230 2.298798 23 H 3.403577 2.511223 2.184784 2.310747 2.928381 21 22 23 21 C 0.000000 22 H 1.120328 0.000000 23 H 1.118895 1.806387 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3099313 0.9082855 0.6741591 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0084235856 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158053020397 A.U. after 10 cycles Convg = 0.3585D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001013572 -0.000250559 0.002133141 2 6 -0.000497616 0.000499212 0.002275017 3 1 -0.000278403 -0.000013355 -0.000766299 4 6 0.001010271 0.000251237 0.002133834 5 6 -0.000496834 -0.000494293 0.002280189 6 1 -0.000278563 0.000015027 -0.000769364 7 8 -0.000709534 -0.000000849 -0.001730553 8 8 -0.000701976 0.000000157 -0.001731225 9 8 -0.001251056 -0.000001063 -0.005200009 10 6 -0.001967571 -0.000950717 -0.000748934 11 6 0.004000625 -0.000626119 -0.000321316 12 6 0.004002812 0.000627671 -0.000320664 13 6 -0.001964177 0.000951062 -0.000748166 14 1 -0.000298403 -0.000024298 -0.000164296 15 1 0.001336264 0.000120229 -0.000034266 16 1 0.001336655 -0.000120008 -0.000034268 17 1 -0.000297567 0.000024327 -0.000164223 18 6 -0.001907836 -0.000158876 0.001163819 19 1 -0.000423495 0.000120105 0.000578492 20 1 0.000352290 -0.000106238 0.000215568 21 6 -0.001907932 0.000152742 0.001160692 22 1 0.000351809 0.000105245 0.000215295 23 1 -0.000423335 -0.000120637 0.000577537 ------------------------------------------------------------------- Cartesian Forces: Max 0.005200009 RMS 0.001310668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000082698 Magnitude of corrector gradient = 0.0103263886 Magnitude of analytic gradient = 0.0108872236 Magnitude of difference = 0.0022237972 Angle between gradients (degrees)= 11.6483 Pt 18 Step number 11 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338437 -1.141013 -0.220082 2 6 0 0.002994 -0.775343 -0.821680 3 1 0 0.094011 -1.196075 -1.854527 4 6 0 -1.338366 1.141099 -0.220119 5 6 0 0.003062 0.775319 -0.821628 6 1 0 0.094261 1.196105 -1.854440 7 8 0 -1.873451 2.208593 0.029964 8 8 0 -1.873654 -2.208435 0.030030 9 8 0 -2.057555 0.000078 0.147394 10 6 0 1.149173 -1.285619 0.075736 11 6 0 0.933065 -0.672219 1.432089 12 6 0 0.932967 0.671782 1.432236 13 6 0 1.149086 1.285515 0.076031 14 1 0 1.146036 -2.403160 0.115292 15 1 0 0.758473 -1.316942 2.297640 16 1 0 0.758272 1.316291 2.297925 17 1 0 1.145794 2.403047 0.115840 18 6 0 2.459746 -0.761856 -0.525014 19 1 0 3.324609 -1.155454 0.065648 20 1 0 2.561124 -1.149058 -1.571358 21 6 0 2.459777 0.762038 -0.524675 22 1 0 2.561407 1.149717 -1.570816 23 1 0 3.324512 1.155346 0.066370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514950 0.000000 3 H 2.174017 1.118960 0.000000 4 C 2.282112 2.415341 3.191453 0.000000 5 C 2.415327 1.550662 2.227452 1.514938 0.000000 6 H 3.191531 2.227449 2.392180 2.174040 1.118963 7 O 3.401268 3.626323 4.360501 1.220001 2.510136 8 O 1.220001 2.510173 2.906567 3.401247 3.626316 9 O 1.397948 2.405462 3.172965 1.397937 2.405441 10 C 2.509307 1.542551 2.201658 3.487741 2.523152 11 C 2.847658 2.440316 3.432241 3.343248 2.835403 12 C 3.343001 2.835341 3.872408 2.847715 2.440357 13 C 3.487620 2.523202 3.316402 2.509179 1.542551 14 H 2.806794 2.198693 2.538503 4.341258 3.505272 15 H 3.281296 3.254879 4.206734 4.096072 3.831192 16 H 4.095716 3.831099 4.898579 3.281330 3.254936 17 H 4.341038 3.505296 4.235831 2.806498 2.198678 18 C 3.829221 2.474636 2.748245 4.259090 2.913105 19 H 4.671814 3.459040 3.758388 5.205684 3.943072 20 H 4.127056 2.691786 2.483756 4.719819 3.287705 21 C 4.259203 2.913338 3.346574 3.829142 2.474633 22 H 4.720245 3.288242 3.416324 4.127067 2.691948 23 H 5.205613 3.943181 4.433414 4.671692 3.459045 6 7 8 9 10 6 H 0.000000 7 O 2.906544 0.000000 8 O 4.360597 4.417028 0.000000 9 O 3.173032 2.219285 2.219262 0.000000 10 C 3.316229 4.620375 3.160880 3.455613 0.000000 11 C 3.872402 4.259291 3.493336 3.323587 1.504213 12 C 3.432284 3.493441 4.258985 3.323436 2.391288 13 C 2.201674 3.160684 4.620255 3.455429 2.571134 14 H 4.235656 5.512970 3.027163 4.004944 1.118245 15 H 4.898607 4.949624 3.586769 3.779962 2.256211 16 H 4.206839 3.586895 4.949149 3.779694 3.443960 17 H 2.538589 3.026718 5.512730 4.004585 3.688886 18 C 3.346118 5.282817 4.602067 4.630193 1.533893 19 H 4.433025 6.191761 5.303958 5.505418 2.179349 20 H 3.415456 5.788222 4.832595 5.060318 2.173746 21 C 2.748155 4.601848 5.282995 4.630178 2.504211 22 H 2.483828 4.832357 5.788752 5.060507 3.261349 23 H 3.758416 5.303722 6.191710 5.505257 3.269632 11 12 13 14 15 11 C 0.000000 12 C 1.344001 0.000000 13 C 2.391292 1.504216 0.000000 14 H 2.185284 3.351866 3.688884 0.000000 15 H 1.093311 2.175867 3.443967 2.468343 0.000000 16 H 2.175866 1.093311 2.256213 4.329960 2.633233 17 H 3.351869 2.185285 1.118246 4.806207 4.329964 18 C 2.483756 2.866566 2.504159 2.197659 3.342130 19 H 2.796455 3.305496 3.269761 2.511058 3.404838 20 H 3.449442 3.871425 3.261117 2.533779 4.271637 21 C 2.866508 2.483706 1.533880 3.486251 3.896416 22 H 3.871484 3.449429 2.173752 4.179613 4.929496 23 H 3.305178 2.796232 2.179338 4.172662 4.204204 16 17 18 19 20 16 H 0.000000 17 H 2.468341 0.000000 18 C 3.896498 3.486226 0.000000 19 H 4.204601 4.172851 1.118834 0.000000 20 H 4.929460 4.179384 1.120285 1.806305 0.000000 21 C 3.342064 2.197663 1.523894 2.184763 2.181308 22 H 4.271557 2.533694 2.181318 2.928191 2.298775 23 H 3.404604 2.511179 2.184769 2.310800 2.928343 21 22 23 21 C 0.000000 22 H 1.120283 0.000000 23 H 1.118835 1.806306 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098980 0.9082695 0.6741685 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0006086059 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158038986714 A.U. after 10 cycles Convg = 0.4916D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001218924 -0.000181297 0.002156546 2 6 -0.000846638 0.000343383 0.001001704 3 1 -0.000161970 0.000366518 0.000726120 4 6 0.001216320 0.000181970 0.002157337 5 6 -0.000848114 -0.000337102 0.000999670 6 1 -0.000161892 -0.000366781 0.000730028 7 8 -0.000742488 0.000033754 -0.001744151 8 8 -0.000734807 -0.000034304 -0.001744791 9 8 -0.001201581 -0.000001116 -0.005287184 10 6 -0.001906045 -0.001082044 -0.001041262 11 6 0.003976569 0.000226137 -0.000655162 12 6 0.003978787 -0.000224721 -0.000654942 13 6 -0.001901818 0.001082891 -0.001040808 14 1 -0.000286847 -0.000123384 -0.000155011 15 1 0.001312871 -0.000208616 0.000393110 16 1 0.001313195 0.000208916 0.000393361 17 1 -0.000286003 0.000123454 -0.000154889 18 6 -0.001924927 -0.000129440 0.001173796 19 1 -0.000406295 0.000107649 0.000605373 20 1 0.000362185 -0.000114403 0.000183169 21 6 -0.001924972 0.000123277 0.001170669 22 1 0.000361716 0.000113435 0.000182894 23 1 -0.000406173 -0.000108174 0.000604423 ------------------------------------------------------------------- Cartesian Forces: Max 0.005287184 RMS 0.001285644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000066498 Magnitude of corrector gradient = 0.0106079666 Magnitude of analytic gradient = 0.0106793617 Magnitude of difference = 0.0018977840 Angle between gradients (degrees)= 10.2223 Pt 18 Step number 12 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338471 -1.140990 -0.220183 2 6 0 0.002730 -0.775253 -0.821969 3 1 0 0.095982 -1.197120 -1.851926 4 6 0 -1.338400 1.141075 -0.220220 5 6 0 0.002796 0.775228 -0.821918 6 1 0 0.096243 1.197154 -1.851823 7 8 0 -1.873429 2.208596 0.030013 8 8 0 -1.873633 -2.208438 0.030079 9 8 0 -2.057518 0.000078 0.147538 10 6 0 1.149312 -1.285648 0.075744 11 6 0 0.932845 -0.672041 1.432090 12 6 0 0.932747 0.671604 1.432237 13 6 0 1.149225 1.285543 0.076040 14 1 0 1.146273 -2.403288 0.115487 15 1 0 0.758507 -1.317350 2.298173 16 1 0 0.758307 1.316699 2.298459 17 1 0 1.146031 2.403176 0.116035 18 6 0 2.459837 -0.761846 -0.525074 19 1 0 3.324863 -1.155541 0.065335 20 1 0 2.561023 -1.148954 -1.571532 21 6 0 2.459868 0.762028 -0.524735 22 1 0 2.561306 1.149613 -1.570990 23 1 0 3.324767 1.155433 0.066057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514837 0.000000 3 H 2.173337 1.116906 0.000000 4 C 2.282064 2.415169 3.191719 0.000000 5 C 2.415155 1.550480 2.227051 1.514824 0.000000 6 H 3.191797 2.227046 2.394274 2.173355 1.116897 7 O 3.401250 3.626183 4.361098 1.220031 2.510091 8 O 1.220031 2.510128 2.905871 3.401229 3.626175 9 O 1.397956 2.405349 3.173122 1.397945 2.405327 10 C 2.509494 1.543062 2.198466 3.487877 2.523391 11 C 2.847595 2.440605 3.429404 3.343063 2.835513 12 C 3.342816 2.835449 3.870146 2.847652 2.440647 13 C 3.487756 2.523440 3.315115 2.509366 1.543065 14 H 2.807138 2.199321 2.535481 4.341521 3.505600 15 H 3.281850 3.255819 4.204369 4.096727 3.832095 16 H 4.096372 3.832000 4.897310 3.281884 3.255877 17 H 4.341302 3.505624 4.235280 2.806842 2.199308 18 C 3.829341 2.475015 2.745506 4.259184 2.913376 19 H 4.672090 3.459551 3.755435 5.205959 3.943503 20 H 4.127016 2.691906 2.481404 4.719722 3.287692 21 C 4.259297 2.913607 3.344795 3.829262 2.475014 22 H 4.720149 3.288229 3.415245 4.127028 2.692071 23 H 5.205889 3.943611 4.431502 4.671968 3.459558 6 7 8 9 10 6 H 0.000000 7 O 2.905844 0.000000 8 O 4.361195 4.417035 0.000000 9 O 3.173188 2.219292 2.219269 0.000000 10 C 3.314932 4.620476 3.160984 3.455720 0.000000 11 C 3.870127 4.258999 3.493204 3.323265 1.504342 12 C 3.429430 3.493308 4.258692 3.323113 2.391194 13 C 2.198463 3.160788 4.620356 3.455536 2.571191 14 H 4.235098 5.513201 3.027390 4.005180 1.118351 15 H 4.897325 4.950145 3.586984 3.780323 2.256751 16 H 4.204457 3.587111 4.949671 3.780055 3.444641 17 H 2.535549 3.026946 5.512961 4.004822 3.689045 18 C 3.344327 5.282882 4.602150 4.630273 1.533893 19 H 4.431101 6.192004 5.304168 5.505655 2.179464 20 H 3.414370 5.788131 4.832581 5.060276 2.173737 21 C 2.745400 4.601931 5.283060 4.630259 2.504219 22 H 2.481464 4.832343 5.788662 5.060465 3.261281 23 H 3.755446 5.303932 6.191953 5.505495 3.269797 11 12 13 14 15 11 C 0.000000 12 C 1.343645 0.000000 13 C 2.391198 1.504345 0.000000 14 H 2.185455 3.351774 3.689044 0.000000 15 H 1.094037 2.176268 3.444646 2.468551 0.000000 16 H 2.176268 1.094037 2.256753 4.330610 2.634048 17 H 3.351777 2.185456 1.118353 4.806464 4.330614 18 C 2.484001 2.866679 2.504166 2.197749 3.342728 19 H 2.797060 3.305919 3.269925 2.511104 3.405574 20 H 3.449660 3.871477 3.261049 2.533951 4.272240 21 C 2.866622 2.483951 1.533879 3.486351 3.897083 22 H 3.871537 3.449647 2.173743 4.179668 4.930153 23 H 3.305601 2.796836 2.179452 4.172862 4.205078 16 17 18 19 20 16 H 0.000000 17 H 2.468550 0.000000 18 C 3.897164 3.486327 0.000000 19 H 4.205476 4.173051 1.118861 0.000000 20 H 4.930117 4.179439 1.120341 1.806330 0.000000 21 C 3.342662 2.197753 1.523875 2.184828 2.181254 22 H 4.272161 2.533866 2.181264 2.928193 2.298566 23 H 3.405340 2.511225 2.184834 2.310974 2.928344 21 22 23 21 C 0.000000 22 H 1.120339 0.000000 23 H 1.118862 1.806330 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098939 0.9082508 0.6741595 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0023286389 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158027081287 A.U. after 10 cycles Convg = 0.3132D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001104382 -0.000246284 0.002200253 2 6 -0.000501303 0.000474314 0.002189869 3 1 -0.000263902 0.000043662 -0.000567068 4 6 0.001100935 0.000246942 0.002200926 5 6 -0.000500257 -0.000469548 0.002195946 6 1 -0.000264140 -0.000041749 -0.000571053 7 8 -0.000709146 -0.000017678 -0.001760260 8 8 -0.000701610 0.000016976 -0.001760935 9 8 -0.001195976 -0.000001082 -0.005291338 10 6 -0.002047024 -0.000968488 -0.000850590 11 6 0.003988301 -0.000522173 -0.000373876 12 6 0.003990516 0.000523807 -0.000373181 13 6 -0.002043656 0.000968785 -0.000849740 14 1 -0.000309229 -0.000029668 -0.000172754 15 1 0.001362148 0.000090257 0.000001604 16 1 0.001362541 -0.000090099 0.000001534 17 1 -0.000308383 0.000029716 -0.000172676 18 6 -0.001965221 -0.000152816 0.001162950 19 1 -0.000431748 0.000117340 0.000604396 20 1 0.000365083 -0.000111092 0.000211496 21 6 -0.001965307 0.000146679 0.001159829 22 1 0.000364597 0.000110093 0.000211244 23 1 -0.000431601 -0.000117893 0.000603425 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291338 RMS 0.001321619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000051364 Magnitude of corrector gradient = 0.0105214082 Magnitude of analytic gradient = 0.0109781945 Magnitude of difference = 0.0017527767 Angle between gradients (degrees)= 9.0308 Pt 18 Step number 13 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18717 NET REACTION COORDINATE UP TO THIS POINT = 4.56494 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 13 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334492 -1.141630 -0.213486 2 6 0 0.002946 -0.774514 -0.815006 3 1 0 0.084656 -1.186716 -1.855404 4 6 0 -1.334430 1.141718 -0.213520 5 6 0 0.003018 0.774508 -0.814945 6 1 0 0.084873 1.186761 -1.855345 7 8 0 -1.875053 2.208413 0.026080 8 8 0 -1.875240 -2.208256 0.026144 9 8 0 -2.059996 0.000076 0.135698 10 6 0 1.141947 -1.287795 0.071688 11 6 0 0.944243 -0.672812 1.430867 12 6 0 0.944151 0.672379 1.431014 13 6 0 1.141867 1.287690 0.071981 14 1 0 1.135045 -2.405248 0.108766 15 1 0 0.802931 -1.318210 2.302435 16 1 0 0.802741 1.317567 2.302721 17 1 0 1.134829 2.405136 0.109314 18 6 0 2.453989 -0.762236 -0.522010 19 1 0 3.308969 -1.152246 0.086658 20 1 0 2.573686 -1.152633 -1.564771 21 6 0 2.454019 0.762401 -0.521680 22 1 0 2.573950 1.153258 -1.564238 23 1 0 3.308875 1.152120 0.087347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511735 0.000000 3 H 2.170693 1.122058 0.000000 4 C 2.283348 2.412946 3.182954 0.000000 5 C 2.412939 1.549023 2.221626 1.511729 0.000000 6 H 3.183034 2.221625 2.373478 2.170724 1.122090 7 O 3.401822 3.623833 4.348258 1.219640 2.508099 8 O 1.219640 2.508133 2.902577 3.401800 3.623833 9 O 1.397060 2.399907 3.157925 1.397049 2.399895 10 C 2.497087 1.531995 2.200401 3.480851 2.517215 11 C 2.848916 2.437279 3.435486 3.344978 2.832722 12 C 3.344731 2.832662 3.872403 2.848983 2.437313 13 C 3.480725 2.517255 3.309863 2.496971 1.531982 14 H 2.792703 2.189588 2.538917 4.333952 3.499368 15 H 3.305997 3.264049 4.221472 4.116988 3.838930 16 H 4.116639 3.838841 4.906841 3.306039 3.264094 17 H 4.333739 3.499386 4.226628 2.792434 2.189565 18 C 3.819911 2.468524 2.751702 4.251156 2.907689 19 H 4.653164 3.447531 3.764172 5.187826 3.931232 20 H 4.135208 2.704408 2.506173 4.728985 3.299158 21 C 4.251251 2.907904 3.345409 3.819842 2.468513 22 H 4.729373 3.299654 3.428825 4.135216 2.704548 23 H 5.187741 3.931327 4.431707 4.653054 3.447523 6 7 8 9 10 6 H 0.000000 7 O 2.902559 0.000000 8 O 4.348354 4.416670 0.000000 9 O 3.157996 2.218778 2.218753 0.000000 10 C 3.309727 4.618208 3.154797 3.451832 0.000000 11 C 3.872431 4.268878 3.504329 3.340014 1.504877 12 C 3.435565 3.504448 4.268569 3.339870 2.393569 13 C 2.200457 3.154623 4.618081 3.451657 2.575485 14 H 4.226479 5.509392 3.017854 3.999324 1.118089 15 H 4.906895 4.979002 3.625780 3.824784 2.256565 16 H 4.221607 3.625919 4.978536 3.824531 3.446807 17 H 2.539041 3.017452 5.509158 3.998989 3.693130 18 C 3.345009 5.278804 4.597137 4.624906 1.533018 19 H 4.431380 6.178333 5.291015 5.491451 2.171309 20 H 3.428030 5.798165 4.841311 5.068662 2.178564 21 C 2.751653 4.596940 5.278958 4.624891 2.505379 22 H 2.506266 4.841084 5.798653 5.068833 3.268888 23 H 3.764232 5.290805 6.178262 5.491295 3.263282 11 12 13 14 15 11 C 0.000000 12 C 1.345191 0.000000 13 C 2.393573 1.504882 0.000000 14 H 2.187622 3.355081 3.693128 0.000000 15 H 1.093681 2.177559 3.446812 2.470654 0.000000 16 H 2.177559 1.093681 2.256568 4.333961 2.635777 17 H 3.355084 2.187623 1.118092 4.810384 4.333963 18 C 2.470032 2.855177 2.505332 2.199314 3.318522 19 H 2.762007 3.275502 3.263409 2.509273 3.349244 20 H 3.443712 3.867916 3.268676 2.537609 4.256555 21 C 2.855118 2.469983 1.533006 3.488718 3.876939 22 H 3.867962 3.443693 2.178566 4.187166 4.918925 23 H 3.275195 2.761795 2.171299 4.169037 4.157992 16 17 18 19 20 16 H 0.000000 17 H 2.470652 0.000000 18 C 3.877023 3.488696 0.000000 19 H 4.158376 4.169217 1.119632 0.000000 20 H 4.918905 4.186955 1.119860 1.807721 0.000000 21 C 3.318459 2.199317 1.524637 2.183320 2.183967 22 H 4.256472 2.537528 2.183975 2.929345 2.305891 23 H 3.349024 2.509384 2.183325 2.304367 2.929486 21 22 23 21 C 0.000000 22 H 1.119857 0.000000 23 H 1.119632 1.807720 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3113327 0.9099340 0.6744726 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.2243138299 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158559111559 A.U. after 12 cycles Convg = 0.5361D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001908187 -0.000036664 -0.000292188 2 6 -0.003057566 -0.000119288 -0.003864867 3 1 0.000098037 0.000248486 0.002165297 4 6 -0.001907172 0.000038607 -0.000290393 5 6 -0.003069296 0.000125116 -0.003886355 6 1 0.000099828 -0.000252794 0.002186210 7 8 -0.000748809 0.000785181 -0.000666751 8 8 -0.000740938 -0.000786185 -0.000667072 9 8 -0.002823074 -0.000000372 -0.002224911 10 6 0.002046456 -0.001548368 0.001760755 11 6 0.003973169 0.001399014 0.000688416 12 6 0.003975005 -0.001398186 0.000687857 13 6 0.002053813 0.001551776 0.001763142 14 1 0.000070093 -0.000384715 0.000144024 15 1 0.000595708 0.000132363 0.000048632 16 1 0.000596115 -0.000132038 0.000048730 17 1 0.000070986 0.000384777 0.000144275 18 6 0.000347555 -0.000205040 0.001008127 19 1 0.000057189 0.000190172 -0.000132876 20 1 -0.000067242 0.000027435 0.000254783 21 6 0.000347690 0.000199046 0.001004880 22 1 -0.000067343 -0.000028260 0.000253539 23 1 0.000057984 -0.000190061 -0.000133254 ------------------------------------------------------------------- Cartesian Forces: Max 0.003975005 RMS 0.001432671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337781 -1.141500 -0.215638 2 6 0 -0.000388 -0.774013 -0.818429 3 1 0 0.089600 -1.192626 -1.848167 4 6 0 -1.337718 1.141588 -0.215671 5 6 0 -0.000330 0.774004 -0.818378 6 1 0 0.089876 1.192699 -1.848023 7 8 0 -1.875553 2.209135 0.026289 8 8 0 -1.875735 -2.208979 0.026353 9 8 0 -2.062605 0.000075 0.136113 10 6 0 1.145261 -1.288777 0.074107 11 6 0 0.947337 -0.672343 1.432211 12 6 0 0.947248 0.671912 1.432358 13 6 0 1.145193 1.288675 0.074407 14 1 0 1.136976 -2.406190 0.111175 15 1 0 0.804931 -1.317172 2.305777 16 1 0 0.804745 1.316531 2.306065 17 1 0 1.136773 2.406081 0.111728 18 6 0 2.455595 -0.762301 -0.521537 19 1 0 3.312842 -1.151791 0.083720 20 1 0 2.572229 -1.151961 -1.564779 21 6 0 2.455626 0.762462 -0.521209 22 1 0 2.572492 1.152578 -1.564253 23 1 0 3.312754 1.151663 0.084402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512291 0.000000 3 H 2.169143 1.115211 0.000000 4 C 2.283088 2.412737 3.186038 0.000000 5 C 2.412721 1.548017 2.221754 1.512276 0.000000 6 H 3.186121 2.221748 2.385325 2.169149 1.115173 7 O 3.402129 3.623392 4.352861 1.219618 2.507892 8 O 1.219618 2.507930 2.899887 3.402108 3.623383 9 O 1.397245 2.400647 3.160996 1.397235 2.400624 10 C 2.504224 1.540816 2.195177 3.486521 2.522691 11 C 2.856095 2.444157 3.430349 3.350722 2.838158 12 C 3.350478 2.838090 3.869614 2.856163 2.444205 13 C 3.486407 2.522736 3.311711 2.504122 1.540836 14 H 2.798333 2.195851 2.531552 4.337933 3.503022 15 H 3.313549 3.271731 4.216926 4.122396 3.844711 16 H 4.122053 3.844617 4.905604 3.313595 3.271792 17 H 4.337731 3.503045 4.229474 2.798078 2.195854 18 C 3.824534 2.473890 2.746463 4.255299 2.912029 19 H 4.660258 3.454574 3.758077 5.193932 3.936950 20 H 4.136238 2.705224 2.499081 4.729497 3.299169 21 C 4.255394 2.912233 3.343840 3.824467 2.473897 22 H 4.729883 3.299654 3.427148 4.136247 2.705377 23 H 5.193851 3.937034 4.429361 4.660154 3.454586 6 7 8 9 10 6 H 0.000000 7 O 2.899844 0.000000 8 O 4.352967 4.418115 0.000000 9 O 3.161063 2.219684 2.219660 0.000000 10 C 3.311516 4.622012 3.158397 3.457657 0.000000 11 C 3.869568 4.271796 3.508195 3.345411 1.504531 12 C 3.430336 3.508318 4.271489 3.345270 2.393398 13 C 2.195141 3.158238 4.621894 3.457494 2.577452 14 H 4.229287 5.512147 3.020350 4.003505 1.118059 15 H 4.905589 4.981556 3.630023 3.829536 2.257650 16 H 4.216968 3.630168 4.981093 3.829288 3.447494 17 H 2.531583 3.019966 5.511921 4.003183 3.695059 18 C 3.343384 5.280946 4.599291 4.629023 1.532626 19 H 4.428970 6.182117 5.295495 5.497724 2.171926 20 H 3.426329 5.797519 4.840803 5.069705 2.177361 21 C 2.746327 4.599101 5.281096 4.629009 2.505801 22 H 2.499104 4.840583 5.798002 5.069875 3.268245 23 H 3.758043 5.295295 6.182047 5.497573 3.264028 11 12 13 14 15 11 C 0.000000 12 C 1.344254 0.000000 13 C 2.393401 1.504530 0.000000 14 H 2.187996 3.355031 3.695057 0.000000 15 H 1.095081 2.177055 3.447496 2.472346 0.000000 16 H 2.177056 1.095082 2.257648 4.334348 2.633703 17 H 3.355034 2.187996 1.118060 4.812271 4.334349 18 C 2.469831 2.854782 2.505755 2.200330 3.320584 19 H 2.764762 3.277309 3.264149 2.511705 3.354774 20 H 3.442711 3.866511 3.268038 2.538083 4.258151 21 C 2.854724 2.469784 1.532611 3.489857 3.878340 22 H 3.866557 3.442694 2.177364 4.187194 4.919458 23 H 3.277008 2.764555 2.171910 4.170497 4.161590 16 17 18 19 20 16 H 0.000000 17 H 2.472342 0.000000 18 C 3.878425 3.489836 0.000000 19 H 4.161968 4.170673 1.119335 0.000000 20 H 4.919440 4.186988 1.119729 1.807224 0.000000 21 C 3.320524 2.200333 1.524763 2.182916 2.183495 22 H 4.258071 2.538005 2.183502 2.928148 2.304539 23 H 3.354560 2.511813 2.182921 2.303455 2.928286 21 22 23 21 C 0.000000 22 H 1.119727 0.000000 23 H 1.119335 1.807222 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3100598 0.9079188 0.6734296 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0068365232 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158688782346 A.U. after 11 cycles Convg = 0.6295D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000866432 0.000081349 0.000009466 2 6 0.000707224 -0.000446991 0.002923050 3 1 -0.000106158 -0.000644402 -0.001825636 4 6 -0.000870147 -0.000079854 0.000010820 5 6 0.000718798 0.000449016 0.002950424 6 1 -0.000107049 0.000650841 -0.001847128 7 8 -0.000919129 0.000640365 -0.000754357 8 8 -0.000912358 -0.000642140 -0.000754945 9 8 -0.002556490 -0.000000378 -0.002594762 10 6 -0.001656655 0.000377176 -0.000089805 11 6 0.003558356 -0.000387338 0.000803677 12 6 0.003560868 0.000388653 0.000805461 13 6 -0.001661425 -0.000378502 -0.000092194 14 1 -0.000017862 -0.000083233 0.000022745 15 1 0.000722967 0.000555741 -0.000724819 16 1 0.000723503 -0.000556084 -0.000725302 17 1 -0.000017450 0.000082577 0.000022561 18 6 -0.000262013 -0.000108168 0.000771594 19 1 0.000089713 0.000068263 0.000052772 20 1 0.000021353 -0.000028039 0.000108438 21 6 -0.000261916 0.000101897 0.000767878 22 1 0.000021061 0.000027407 0.000107391 23 1 0.000091239 -0.000068156 0.000052672 ------------------------------------------------------------------- Cartesian Forces: Max 0.003560868 RMS 0.001087336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000837696 Magnitude of corrector gradient = 0.0077764601 Magnitude of analytic gradient = 0.0090320911 Magnitude of difference = 0.0065098229 Angle between gradients (degrees)= 44.8017 Pt 19 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338160 -1.141464 -0.216168 2 6 0 0.001948 -0.775034 -0.816580 3 1 0 0.085303 -1.190930 -1.854270 4 6 0 -1.338097 1.141554 -0.216199 5 6 0 0.002028 0.775033 -0.816511 6 1 0 0.085504 1.190974 -1.854230 7 8 0 -1.875703 2.209190 0.026447 8 8 0 -1.875885 -2.209034 0.026511 9 8 0 -2.062836 0.000076 0.136397 10 6 0 1.144404 -1.287833 0.073586 11 6 0 0.947338 -0.672246 1.432467 12 6 0 0.947247 0.671814 1.432614 13 6 0 1.144318 1.287726 0.073873 14 1 0 1.138281 -2.405770 0.112122 15 1 0 0.802275 -1.316228 2.303198 16 1 0 0.802090 1.315583 2.303486 17 1 0 1.138068 2.405656 0.112666 18 6 0 2.456067 -0.762295 -0.521551 19 1 0 3.314082 -1.151683 0.081895 20 1 0 2.570696 -1.152117 -1.564633 21 6 0 2.456097 0.762455 -0.521225 22 1 0 2.570960 1.152729 -1.564111 23 1 0 3.313991 1.151558 0.082580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513491 0.000000 3 H 2.170730 1.121034 0.000000 4 C 2.283018 2.414433 3.185878 0.000000 5 C 2.414431 1.550067 2.224610 1.513488 0.000000 6 H 3.185959 2.224609 2.381903 2.170766 1.121087 7 O 3.402161 3.625171 4.352408 1.219732 2.508637 8 O 1.219732 2.508668 2.901746 3.402141 3.625176 9 O 1.397345 2.402560 3.161606 1.397334 2.402552 10 C 2.503699 1.536414 2.201753 3.485500 2.520460 11 C 2.856862 2.441831 3.437263 3.351295 2.836570 12 C 3.351051 2.836518 3.875096 2.856928 2.441855 13 C 3.485367 2.520495 3.314058 2.503575 1.536380 14 H 2.799822 2.193865 2.539941 4.338635 3.502991 15 H 3.310470 3.265950 4.220698 4.119374 3.840098 16 H 4.119030 3.840016 4.907476 3.310513 3.265988 17 H 4.338421 3.503007 4.232326 2.799553 2.193829 18 C 3.825335 2.471823 2.753251 4.256003 2.910789 19 H 4.661792 3.452442 3.765009 5.195244 3.935616 20 H 4.134928 2.701897 2.502514 4.728410 3.297219 21 C 4.256096 2.911006 3.348639 3.825266 2.471802 22 H 4.728794 3.297711 3.428618 4.134938 2.702031 23 H 5.195162 3.935718 4.434305 4.661683 3.452424 6 7 8 9 10 6 H 0.000000 7 O 2.901731 0.000000 8 O 4.352503 4.418224 0.000000 9 O 3.161677 2.219751 2.219728 0.000000 10 C 3.313945 4.620871 3.158001 3.456739 0.000000 11 C 3.875142 4.271900 3.508420 3.345588 1.504772 12 C 3.437364 3.508544 4.271590 3.345446 2.392915 13 C 2.201824 3.157827 4.620735 3.456557 2.575559 14 H 4.232192 5.512649 3.021792 4.004477 1.118618 15 H 4.907548 4.978326 3.626699 3.825773 2.255887 16 H 4.220856 3.626846 4.977860 3.825524 3.444910 17 H 2.540083 3.021398 5.512413 4.004143 3.693702 18 C 3.348262 5.281502 4.599917 4.629751 1.533244 19 H 4.433998 6.183236 5.296868 5.499160 2.173961 20 H 3.427845 5.796585 4.839514 5.068597 2.176348 21 C 2.753223 4.599726 5.281650 4.629734 2.505598 22 H 2.502622 4.839297 5.797064 5.068767 3.267026 23 H 3.765091 5.296665 6.183165 5.499006 3.264631 11 12 13 14 15 11 C 0.000000 12 C 1.344060 0.000000 13 C 2.392921 1.504780 0.000000 14 H 2.187436 3.354358 3.693699 0.000000 15 H 1.092670 2.175141 3.444917 2.469983 0.000000 16 H 2.175141 1.092670 2.255896 4.331694 2.631811 17 H 3.354361 2.187438 1.118621 4.811427 4.331698 18 C 2.470336 2.855165 2.505554 2.199799 3.319801 19 H 2.766836 3.278946 3.264760 2.511525 3.357147 20 H 3.442118 3.865980 3.266817 2.536724 4.256097 21 C 2.855107 2.470290 1.533237 3.489330 3.877295 22 H 3.866027 3.442105 2.176356 4.186317 4.917324 23 H 3.278644 2.766627 2.173959 4.170032 4.162911 16 17 18 19 20 16 H 0.000000 17 H 2.469986 0.000000 18 C 3.877377 3.489308 0.000000 19 H 4.163288 4.170209 1.118910 0.000000 20 H 4.917302 4.186109 1.119429 1.806566 0.000000 21 C 3.319741 2.199802 1.524750 2.182617 2.183442 22 H 4.256022 2.536649 2.183449 2.927778 2.304847 23 H 3.356929 2.511635 2.182622 2.303241 2.927920 21 22 23 21 C 0.000000 22 H 1.119428 0.000000 23 H 1.118912 1.806568 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3102762 0.9078647 0.6734056 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0044604790 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158680041522 A.U. after 10 cycles Convg = 0.6237D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152444 0.000057522 0.000388442 2 6 -0.002123293 0.000252057 -0.001373728 3 1 0.000177097 0.000389482 0.001717682 4 6 -0.000150807 -0.000055790 0.000390471 5 6 -0.002148029 -0.000247339 -0.001413512 6 1 0.000179580 -0.000396887 0.001750450 7 8 -0.000870850 0.000388042 -0.000963397 8 8 -0.000863124 -0.000388372 -0.000963765 9 8 -0.002128077 -0.000000409 -0.003175777 10 6 0.000305173 -0.001096826 0.000716482 11 6 0.003520797 0.000257752 -0.000349735 12 6 0.003522139 -0.000256115 -0.000351040 13 6 0.000323021 0.001102600 0.000724593 14 1 -0.000083786 0.000090711 -0.000030263 15 1 0.000667850 -0.000426024 0.000630183 16 1 0.000668196 0.000426231 0.000629701 17 1 -0.000082910 -0.000090653 -0.000029979 18 6 -0.000611245 0.000053940 0.000697991 19 1 0.000095979 -0.000064972 0.000282446 20 1 0.000135402 -0.000060985 -0.000126658 21 6 -0.000611147 -0.000059050 0.000694560 22 1 0.000135182 0.000060387 -0.000126683 23 1 0.000095296 0.000064699 0.000281533 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522139 RMS 0.001014757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000470678 Magnitude of corrector gradient = 0.0071829028 Magnitude of analytic gradient = 0.0084292012 Magnitude of difference = 0.0058263619 Angle between gradients (degrees)= 42.9043 Pt 19 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337749 -1.141479 -0.216039 2 6 0 0.000168 -0.774405 -0.818249 3 1 0 0.090468 -1.193233 -1.848564 4 6 0 -1.337686 1.141567 -0.216074 5 6 0 0.000210 0.774388 -0.818209 6 1 0 0.090783 1.193319 -1.848366 7 8 0 -1.875558 2.209184 0.026513 8 8 0 -1.875741 -2.209028 0.026577 9 8 0 -2.062424 0.000075 0.136687 10 6 0 1.145202 -1.288306 0.074378 11 6 0 0.946439 -0.672265 1.431975 12 6 0 0.946350 0.671834 1.432123 13 6 0 1.145146 1.288210 0.074689 14 1 0 1.137764 -2.405730 0.111643 15 1 0 0.803448 -1.317764 2.304710 16 1 0 0.803259 1.317122 2.304995 17 1 0 1.137566 2.405623 0.112201 18 6 0 2.455870 -0.762246 -0.521830 19 1 0 3.314221 -1.152216 0.081909 20 1 0 2.571045 -1.151765 -1.565486 21 6 0 2.455903 0.762408 -0.521502 22 1 0 2.571307 1.152384 -1.564960 23 1 0 3.314138 1.152089 0.082587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512423 0.000000 3 H 2.169705 1.115850 0.000000 4 C 2.283046 2.413176 3.186838 0.000000 5 C 2.413150 1.548792 2.222905 1.512401 0.000000 6 H 3.186924 2.222901 2.386552 2.169696 1.115764 7 O 3.402207 3.624054 4.354034 1.219820 2.508127 8 O 1.219819 2.508169 2.900685 3.402186 3.624035 9 O 1.397396 2.401252 3.162301 1.397386 2.401218 10 C 2.504186 1.540123 2.195270 3.486170 2.522384 11 C 2.855456 2.443229 3.430165 3.350116 2.837514 12 C 3.349873 2.837435 3.869614 2.855525 2.443295 13 C 3.486070 2.522438 3.311919 2.504098 1.540182 14 H 2.798905 2.195460 2.531677 4.338037 3.503113 15 H 3.312096 3.270072 4.215867 4.121543 3.843815 16 H 4.121195 3.843708 4.905304 3.312137 3.270146 17 H 4.337840 3.503139 4.229985 2.798656 2.195488 18 C 3.824771 2.473556 2.746106 4.255474 2.911932 19 H 4.661514 3.454847 3.757791 5.195236 3.937598 20 H 4.135189 2.703733 2.497021 4.728474 3.298132 21 C 4.255572 2.912127 3.343786 3.824705 2.473581 22 H 4.728860 3.298613 3.425918 4.135196 2.703897 23 H 5.195160 3.937674 4.429665 4.661414 3.454882 6 7 8 9 10 6 H 0.000000 7 O 2.900629 0.000000 8 O 4.354147 4.418212 0.000000 9 O 3.162368 2.219734 2.219710 0.000000 10 C 3.311677 4.621657 3.158498 3.457264 0.000000 11 C 3.869520 4.271035 3.507348 3.344110 1.504023 12 C 3.430094 3.507470 4.270729 3.343970 2.392731 13 C 2.195183 3.158348 4.621553 3.457115 2.576516 14 H 4.229770 5.512239 3.021116 4.003714 1.118070 15 H 4.905249 4.980624 3.627988 3.827565 2.256556 16 H 4.215845 3.628128 4.980157 3.827311 3.446858 17 H 2.531651 3.020736 5.512019 4.003398 3.694131 18 C 3.343287 5.281225 4.599650 4.629229 1.532988 19 H 4.429226 6.183517 5.296756 5.499008 2.173297 20 H 3.425075 5.796785 4.840080 5.068843 2.177344 21 C 2.745913 4.599459 5.281379 4.629216 2.505681 22 H 2.496997 4.839857 5.797268 5.069012 3.267747 23 H 3.757698 5.296559 6.183453 5.498862 3.264947 11 12 13 14 15 11 C 0.000000 12 C 1.344099 0.000000 13 C 2.392733 1.504016 0.000000 14 H 2.187415 3.354356 3.694132 0.000000 15 H 1.094889 2.177230 3.446861 2.470826 0.000000 16 H 2.177228 1.094887 2.256543 4.333857 2.634886 17 H 3.354359 2.187414 1.118068 4.811353 4.333860 18 C 2.470594 2.855375 2.505634 2.199938 3.320907 19 H 2.767566 3.279794 3.265060 2.511801 3.357414 20 H 3.442970 3.866627 3.267544 2.537614 4.257977 21 C 2.855318 2.470547 1.532969 3.489335 3.878814 22 H 3.866673 3.442952 2.177346 4.186432 4.919482 23 H 3.279499 2.767366 2.173274 4.170794 4.164321 16 17 18 19 20 16 H 0.000000 17 H 2.470818 0.000000 18 C 3.878896 3.489315 0.000000 19 H 4.164694 4.170967 1.119529 0.000000 20 H 4.919461 4.186228 1.119914 1.807269 0.000000 21 C 3.320847 2.199942 1.524655 2.183255 2.183396 22 H 4.257896 2.537536 2.183404 2.928357 2.304149 23 H 3.357208 2.511910 2.183260 2.304305 2.928493 21 22 23 21 C 0.000000 22 H 1.119912 0.000000 23 H 1.119528 1.807265 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3101309 0.9079678 0.6734568 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0092803455 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158672320751 A.U. after 10 cycles Convg = 0.8078D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000967723 -0.000178921 0.000288659 2 6 0.000242166 -0.000035406 0.002289227 3 1 -0.000151356 -0.000460855 -0.001446258 4 6 -0.000974847 0.000179130 0.000289019 5 6 0.000279397 0.000038749 0.002355971 6 1 -0.000154346 0.000474379 -0.001496621 7 8 -0.000740379 0.000278965 -0.000909874 8 8 -0.000733923 -0.000280654 -0.000910877 9 8 -0.002261987 -0.000000640 -0.002894695 10 6 -0.001154078 -0.000047079 -0.000324027 11 6 0.003640539 -0.000456290 0.001052315 12 6 0.003643807 0.000456059 0.001054470 13 6 -0.001174840 0.000038702 -0.000336634 14 1 -0.000049626 -0.000136810 0.000021615 15 1 0.000697610 0.000543024 -0.000546792 16 1 0.000698026 -0.000542370 -0.000544891 17 1 -0.000049339 0.000136922 0.000021389 18 6 -0.000310201 -0.000177732 0.000778364 19 1 -0.000116818 0.000119027 0.000042639 20 1 0.000031490 -0.000005244 0.000200318 21 6 -0.000309868 0.000171734 0.000775062 22 1 0.000030992 0.000004483 0.000199163 23 1 -0.000114698 -0.000119175 0.000042455 ------------------------------------------------------------------- Cartesian Forces: Max 0.003643807 RMS 0.001008399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000381819 Magnitude of corrector gradient = 0.0070400214 Magnitude of analytic gradient = 0.0083763940 Magnitude of difference = 0.0049662975 Angle between gradients (degrees)= 36.2913 Pt 19 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337992 -1.141463 -0.216277 2 6 0 0.001562 -0.774975 -0.817321 3 1 0 0.086848 -1.191825 -1.853579 4 6 0 -1.337928 1.141554 -0.216306 5 6 0 0.001665 0.774983 -0.817234 6 1 0 0.086990 1.191842 -1.853626 7 8 0 -1.875501 2.209169 0.026632 8 8 0 -1.875684 -2.209012 0.026696 9 8 0 -2.062374 0.000077 0.137006 10 6 0 1.144610 -1.287911 0.073921 11 6 0 0.946552 -0.672321 1.432316 12 6 0 0.946460 0.671886 1.432464 13 6 0 1.144503 1.287797 0.074193 14 1 0 1.138434 -2.405704 0.112205 15 1 0 0.800089 -1.316252 2.302846 16 1 0 0.799913 1.315608 2.303141 17 1 0 1.138209 2.405586 0.112742 18 6 0 2.456030 -0.762269 -0.521781 19 1 0 3.314737 -1.151981 0.080769 20 1 0 2.569860 -1.151800 -1.565265 21 6 0 2.456058 0.762430 -0.521455 22 1 0 2.570126 1.152415 -1.564744 23 1 0 3.314641 1.151859 0.081461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513265 0.000000 3 H 2.171051 1.120210 0.000000 4 C 2.283018 2.414235 3.186739 0.000000 5 C 2.414249 1.549957 2.224770 1.513274 0.000000 6 H 3.186817 2.224769 2.383667 2.171114 1.120340 7 O 3.402155 3.625015 4.353477 1.219756 2.508536 8 O 1.219757 2.508561 2.902005 3.402135 3.625035 9 O 1.397374 2.402348 3.162628 1.397362 2.402355 10 C 2.503792 1.537523 2.200762 3.485617 2.521113 11 C 2.856063 2.442215 3.435998 3.350664 2.836895 12 C 3.350419 2.836859 3.874330 2.856126 2.442213 13 C 3.485464 2.521138 3.314131 2.503645 1.537432 14 H 2.799801 2.194487 2.538433 4.338585 3.503265 15 H 3.308764 3.265895 4.219013 4.118016 3.840005 16 H 4.117682 3.839945 4.906527 3.308817 3.265917 17 H 4.338362 3.503277 4.232392 2.799518 2.194414 18 C 3.825144 2.472230 2.751587 4.255816 2.911072 19 H 4.662213 3.453379 3.763318 5.195752 3.936501 20 H 4.134148 2.701402 2.500016 4.727575 3.296614 21 C 4.255909 2.911306 3.347660 3.825072 2.472183 22 H 4.727962 3.297119 3.427179 4.134161 2.701521 23 H 5.195668 3.936622 4.433496 4.662099 3.453331 6 7 8 9 10 6 H 0.000000 7 O 2.902016 0.000000 8 O 4.353563 4.418181 0.000000 9 O 3.162702 2.219728 2.219706 0.000000 10 C 3.314088 4.620918 3.157979 3.456536 0.000000 11 C 3.874451 4.271173 3.507449 3.344187 1.504465 12 C 3.436194 3.507573 4.270861 3.344043 2.392845 13 C 2.200915 3.157786 4.620764 3.456332 2.575708 14 H 4.232300 5.512547 3.021738 4.004193 1.118465 15 H 4.906660 4.976799 3.624588 3.823255 2.255572 16 H 4.219276 3.624747 4.976340 3.823016 3.444786 17 H 2.538668 3.021331 5.512301 4.003847 3.693706 18 C 3.347344 5.281322 4.599743 4.629379 1.533292 19 H 4.433254 6.183755 5.297235 5.499429 2.174390 20 H 3.426435 5.795816 4.838894 5.067755 2.176418 21 C 2.751647 4.599550 5.281470 4.629361 2.505647 22 H 2.500194 4.838678 5.796300 5.067928 3.266880 23 H 3.763495 5.297026 6.183682 5.499271 3.265206 11 12 13 14 15 11 C 0.000000 12 C 1.344207 0.000000 13 C 2.392853 1.504482 0.000000 14 H 2.187265 3.354325 3.693701 0.000000 15 H 1.092667 2.175243 3.444791 2.469877 0.000000 16 H 2.175247 1.092672 2.255599 4.331623 2.631860 17 H 3.354328 2.187269 1.118471 4.811289 4.331623 18 C 2.470852 2.855639 2.505605 2.199745 3.320777 19 H 2.768583 3.280595 3.265345 2.511793 3.359772 20 H 3.442459 3.866217 3.266665 2.536762 4.256926 21 C 2.855580 2.470806 1.533292 3.489230 3.878122 22 H 3.866267 3.442448 2.176428 4.185941 4.917885 23 H 3.280288 2.768368 2.174404 4.170501 4.165224 16 17 18 19 20 16 H 0.000000 17 H 2.469888 0.000000 18 C 3.878205 3.489208 0.000000 19 H 4.165605 4.170681 1.119071 0.000000 20 H 4.917863 4.185729 1.119621 1.806729 0.000000 21 C 3.320717 2.199748 1.524698 2.182882 2.183293 22 H 4.256855 2.536687 2.183300 2.927866 2.304215 23 H 3.359543 2.511905 2.182888 2.303841 2.928012 21 22 23 21 C 0.000000 22 H 1.119621 0.000000 23 H 1.119075 1.806736 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3101750 0.9079883 0.6734922 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0089582423 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158663979081 A.U. after 10 cycles Convg = 0.9288D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294379 0.000006435 0.000388762 2 6 -0.001488105 0.000195494 -0.000624727 3 1 0.000066258 0.000300648 0.001239962 4 6 -0.000287348 -0.000003935 0.000391654 5 6 -0.001551018 -0.000191404 -0.000725694 6 1 0.000071994 -0.000319272 0.001318898 7 8 -0.000846849 0.000362263 -0.000972527 8 8 -0.000838120 -0.000361488 -0.000972552 9 8 -0.002138368 -0.000000264 -0.003179170 10 6 0.000004168 -0.000834396 0.000289070 11 6 0.003524320 0.000469490 -0.000283970 12 6 0.003524788 -0.000465176 -0.000285391 13 6 0.000046816 0.000849018 0.000311091 14 1 -0.000093555 0.000022688 -0.000026322 15 1 0.000687111 -0.000419181 0.000653362 16 1 0.000687532 0.000417533 0.000648948 17 1 -0.000092459 -0.000023038 -0.000025902 18 6 -0.000603342 -0.000019208 0.000701236 19 1 -0.000015604 -0.000014862 0.000246544 20 1 0.000129174 -0.000047443 -0.000018528 21 6 -0.000603777 0.000015082 0.000698052 22 1 0.000129078 0.000046573 -0.000017749 23 1 -0.000018314 0.000014439 0.000244953 ------------------------------------------------------------------- Cartesian Forces: Max 0.003524788 RMS 0.000923854 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000241005 Magnitude of corrector gradient = 0.0071311171 Magnitude of analytic gradient = 0.0076741093 Magnitude of difference = 0.0039031569 Angle between gradients (degrees)= 30.2880 Pt 19 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337824 -1.141454 -0.216253 2 6 0 0.000624 -0.774607 -0.818147 3 1 0 0.090139 -1.193306 -1.849692 4 6 0 -1.337761 1.141540 -0.216291 5 6 0 0.000627 0.774574 -0.818137 6 1 0 0.090570 1.193440 -1.849335 7 8 0 -1.875451 2.209153 0.026676 8 8 0 -1.875636 -2.208998 0.026741 9 8 0 -2.062195 0.000074 0.137184 10 6 0 1.145207 -1.288080 0.074331 11 6 0 0.945772 -0.672219 1.431971 12 6 0 0.945683 0.671791 1.432119 13 6 0 1.145184 1.287995 0.074668 14 1 0 1.138500 -2.405650 0.112104 15 1 0 0.800727 -1.317598 2.304016 16 1 0 0.800520 1.316954 2.304289 17 1 0 1.138317 2.405551 0.112677 18 6 0 2.456029 -0.762228 -0.522000 19 1 0 3.315002 -1.152363 0.080434 20 1 0 2.569908 -1.151565 -1.565817 21 6 0 2.456065 0.762392 -0.521670 22 1 0 2.570170 1.152191 -1.565286 23 1 0 3.314927 1.152234 0.081106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512712 0.000000 3 H 2.170228 1.116873 0.000000 4 C 2.282994 2.413530 3.187225 0.000000 5 C 2.413479 1.549181 2.223661 1.512669 0.000000 6 H 3.187319 2.223657 2.386747 2.170174 1.116650 7 O 3.402150 3.624391 4.354427 1.219812 2.508266 8 O 1.219810 2.508319 2.901189 3.402128 3.624346 9 O 1.397397 2.401668 3.162969 1.397388 2.401608 10 C 2.504272 1.539559 2.196364 3.486065 2.522122 11 C 2.855107 2.442708 3.431173 3.349779 2.837164 12 C 3.349536 2.837059 3.870507 2.855178 2.442816 13 C 3.485999 2.522195 3.312573 2.504222 1.539712 14 H 2.799677 2.195548 2.533275 4.338465 3.503417 15 H 3.310013 3.268472 4.215884 4.119763 3.842550 16 H 4.119396 3.842404 4.905263 3.310037 3.268570 17 H 4.338285 3.503453 4.230997 2.799448 2.195641 18 C 3.824998 2.473230 2.747003 4.255659 2.911778 19 H 4.662288 3.454742 3.758563 5.195983 3.937714 20 H 4.134222 2.702281 2.496313 4.727518 3.297004 21 C 4.255761 2.911950 3.344548 3.824935 2.473300 22 H 4.727907 3.297473 3.425316 4.134226 2.702475 23 H 5.195914 3.937763 4.430440 4.662196 3.454830 6 7 8 9 10 6 H 0.000000 7 O 2.901091 0.000000 8 O 4.354562 4.418151 0.000000 9 O 3.163033 2.219711 2.219685 0.000000 10 C 3.312203 4.621394 3.158457 3.456981 0.000000 11 C 3.870275 4.270416 3.506666 3.343100 1.504076 12 C 3.430929 3.506786 4.270114 3.342961 2.392591 13 C 2.196120 3.158333 4.621322 3.456867 2.576075 14 H 4.230704 5.512496 3.021751 4.004071 1.118229 15 H 4.905096 4.978572 3.625396 3.824624 2.256332 16 H 4.215671 3.625515 4.978090 3.824350 3.446407 17 H 2.533076 3.021385 5.512291 4.003772 3.693836 18 C 3.343927 5.281275 4.599737 4.629251 1.533096 19 H 4.429872 6.184131 5.297365 5.499597 2.174043 20 H 3.424405 5.795832 4.839138 5.067825 2.176808 21 C 2.746646 4.599547 5.281434 4.629243 2.505593 22 H 2.496157 4.838910 5.796320 5.067995 3.267075 23 H 3.758295 5.297175 6.184075 5.499460 3.265404 11 12 13 14 15 11 C 0.000000 12 C 1.344010 0.000000 13 C 2.392588 1.504055 0.000000 14 H 2.187230 3.354141 3.693842 0.000000 15 H 1.094539 2.176898 3.446413 2.470309 0.000000 16 H 2.176889 1.094527 2.256289 4.333323 2.634552 17 H 3.354144 2.187226 1.118223 4.811201 4.333333 18 C 2.471231 2.855895 2.505542 2.199729 3.321871 19 H 2.769556 3.281503 3.265500 2.511750 3.360535 20 H 3.443011 3.866568 3.266877 2.537139 4.258306 21 C 2.855838 2.471184 1.533065 3.489146 3.879562 22 H 3.866612 3.442989 2.176804 4.185875 4.919581 23 H 3.281214 2.769365 2.173996 4.170892 4.166846 16 17 18 19 20 16 H 0.000000 17 H 2.470287 0.000000 18 C 3.879641 3.489126 0.000000 19 H 4.167214 4.171061 1.119360 0.000000 20 H 4.919556 4.185674 1.119868 1.807016 0.000000 21 C 3.321809 2.199733 1.524620 2.183252 2.183216 22 H 4.258217 2.537059 2.183225 2.928163 2.303756 23 H 3.360345 2.511858 2.183256 2.304598 2.928292 21 22 23 21 C 0.000000 22 H 1.119865 0.000000 23 H 1.119357 1.807005 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3101549 0.9080196 0.6735070 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0125413163 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158655572701 A.U. after 10 cycles Convg = 0.5678D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000718709 -0.000146160 0.000377924 2 6 -0.000209576 0.000060031 0.001572860 3 1 -0.000132426 -0.000246081 -0.000815471 4 6 -0.000735006 0.000144998 0.000376707 5 6 -0.000108639 -0.000057041 0.001746207 6 1 -0.000141479 0.000280008 -0.000948778 7 8 -0.000767355 0.000291168 -0.000955122 8 8 -0.000762369 -0.000294533 -0.000956727 9 8 -0.002207800 -0.000000888 -0.003045927 10 6 -0.000862049 -0.000327678 -0.000170747 11 6 0.003627731 -0.000432191 0.000848373 12 6 0.003632628 0.000426868 0.000850156 13 6 -0.000923009 0.000304627 -0.000205061 14 1 -0.000090545 -0.000063852 -0.000011069 15 1 0.000732834 0.000394498 -0.000344448 16 1 0.000733039 -0.000390267 -0.000335188 17 1 -0.000090674 0.000064427 -0.000011678 18 6 -0.000456804 -0.000134286 0.000735707 19 1 -0.000115744 0.000081800 0.000141940 20 1 0.000081543 -0.000021853 0.000138830 21 6 -0.000455746 0.000127012 0.000732250 22 1 0.000080776 0.000021230 0.000136559 23 1 -0.000110623 -0.000081836 0.000142706 ------------------------------------------------------------------- Cartesian Forces: Max 0.003632628 RMS 0.000927555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000155079 Magnitude of corrector gradient = 0.0069669476 Magnitude of analytic gradient = 0.0077048467 Magnitude of difference = 0.0030435381 Angle between gradients (degrees)= 23.2502 Pt 19 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337893 -1.141451 -0.216368 2 6 0 0.001327 -0.774880 -0.817764 3 1 0 0.088136 -1.192455 -1.852609 4 6 0 -1.337827 1.141544 -0.216393 5 6 0 0.001494 0.774913 -0.817631 6 1 0 0.088079 1.192386 -1.852937 7 8 0 -1.875394 2.209137 0.026766 8 8 0 -1.875577 -2.208980 0.026830 9 8 0 -2.062079 0.000079 0.137448 10 6 0 1.144962 -1.287896 0.074147 11 6 0 0.945754 -0.672329 1.432190 12 6 0 0.945660 0.671890 1.432338 13 6 0 1.144802 1.287764 0.074379 14 1 0 1.138641 -2.405541 0.112178 15 1 0 0.797834 -1.316477 2.302595 16 1 0 0.797687 1.315836 2.302911 17 1 0 1.138387 2.405411 0.112693 18 6 0 2.456139 -0.762243 -0.521975 19 1 0 3.315261 -1.152247 0.080052 20 1 0 2.569482 -1.151607 -1.565734 21 6 0 2.456162 0.762404 -0.521650 22 1 0 2.569751 1.152219 -1.565215 23 1 0 3.315152 1.152130 0.080761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513129 0.000000 3 H 2.171047 1.119289 0.000000 4 C 2.282995 2.414055 3.187181 0.000000 5 C 2.414109 1.549793 2.224684 1.513171 0.000000 6 H 3.187248 2.224690 2.384841 2.171191 1.119660 7 O 3.402126 3.624869 4.354116 1.219779 2.508529 8 O 1.219782 2.508535 2.902031 3.402108 3.624931 9 O 1.397399 2.402215 3.163209 1.397386 2.402265 10 C 2.504079 1.538373 2.199631 3.485805 2.521501 11 C 2.855322 2.442284 3.434522 3.350031 2.836870 12 C 3.349784 2.836877 3.873241 2.855382 2.442217 13 C 3.485597 2.521498 3.313805 2.503872 1.538132 14 H 2.799836 2.194842 2.536834 4.338510 3.503275 15 H 3.307135 3.265638 4.217199 4.116822 3.839776 16 H 4.116519 3.839778 4.905438 3.307218 3.265624 17 H 4.338257 3.503272 4.232030 2.799517 2.194665 18 C 3.825163 2.472601 2.750110 4.255816 2.911279 19 H 4.662598 3.454076 3.761799 5.196209 3.937110 20 H 4.133820 2.701259 2.498207 4.727190 3.296315 21 C 4.255903 2.911553 3.346710 3.825086 2.472480 22 H 4.727577 3.296846 3.426149 4.133836 2.701330 23 H 5.196116 3.937278 4.432677 4.662470 3.453944 6 7 8 9 10 6 H 0.000000 7 O 2.902119 0.000000 8 O 4.354165 4.418117 0.000000 9 O 3.163291 2.219694 2.219675 0.000000 10 C 3.313978 4.621043 3.158209 3.456588 0.000000 11 C 3.873606 4.270474 3.506600 3.342985 1.504290 12 C 3.435024 3.506724 4.270157 3.342838 2.392732 13 C 2.200069 3.157971 4.620840 3.456327 2.575660 14 H 4.232072 5.512437 3.021825 4.004030 1.118309 15 H 4.905771 4.975491 3.622540 3.821032 2.255504 16 H 4.217802 3.622732 4.975058 3.820825 3.444911 17 H 2.537376 3.021388 5.512164 4.003651 3.693515 18 C 3.346601 5.281326 4.599782 4.629284 1.533251 19 H 4.432657 6.184226 5.297577 5.499722 2.174543 20 H 3.425514 5.795479 4.838682 5.067402 2.176474 21 C 2.750459 4.599585 5.281469 4.629261 2.505584 22 H 2.498618 4.838471 5.795964 5.067577 3.266756 23 H 3.762287 5.297353 6.184144 5.499550 3.265501 11 12 13 14 15 11 C 0.000000 12 C 1.344219 0.000000 13 C 2.392746 1.504330 0.000000 14 H 2.187158 3.354198 3.693503 0.000000 15 H 1.092892 2.175501 3.444910 2.469845 0.000000 16 H 2.175518 1.092914 2.255578 4.331767 2.632313 17 H 3.354201 2.187167 1.118323 4.810952 4.331755 18 C 2.471459 2.856155 2.505548 2.199632 3.321950 19 H 2.770047 3.281944 3.265667 2.511863 3.362159 20 H 3.442926 3.866570 3.266529 2.536739 4.257920 21 C 2.856095 2.471412 1.533271 3.489051 3.879196 22 H 3.866623 3.442921 2.176493 4.185616 4.918751 23 H 3.281624 2.769816 2.174594 4.170757 4.167428 16 17 18 19 20 16 H 0.000000 17 H 2.469880 0.000000 18 C 3.879286 3.489027 0.000000 19 H 4.167819 4.170945 1.119210 0.000000 20 H 4.918734 4.185394 1.119769 1.806875 0.000000 21 C 3.321893 2.199636 1.524647 2.183113 2.183206 22 H 4.257861 2.536665 2.183214 2.928012 2.303826 23 H 3.361902 2.511980 2.183121 2.304377 2.928168 21 22 23 21 C 0.000000 22 H 1.119771 0.000000 23 H 1.119218 1.806892 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3101636 0.9080481 0.6735420 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0132708328 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158644740544 A.U. after 10 cycles Convg = 0.8433D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383808 -0.000039042 0.000422062 2 6 -0.001029010 0.000152936 0.000056074 3 1 -0.000012171 0.000172398 0.000688403 4 6 -0.000361125 0.000043696 0.000427453 5 6 -0.001195536 -0.000145445 -0.000226188 6 1 0.000004335 -0.000226710 0.000912708 7 8 -0.000820338 0.000336200 -0.000990578 8 8 -0.000808991 -0.000332553 -0.000989591 9 8 -0.002130799 0.000000060 -0.003202918 10 6 -0.000317080 -0.000650441 0.000028490 11 6 0.003548515 0.000416045 -0.000129655 12 6 0.003546382 -0.000403400 -0.000130092 13 6 -0.000211207 0.000688444 0.000082613 14 1 -0.000090392 -0.000057724 -0.000013978 15 1 0.000725283 -0.000315287 0.000549866 16 1 0.000726059 0.000307528 0.000533261 17 1 -0.000088402 0.000057141 -0.000012810 18 6 -0.000573025 -0.000072578 0.000723961 19 1 -0.000093883 0.000032119 0.000208374 20 1 0.000120397 -0.000034634 0.000066772 21 6 -0.000574469 0.000070623 0.000721396 22 1 0.000120763 0.000033463 0.000069263 23 1 -0.000101496 -0.000032840 0.000205115 ------------------------------------------------------------------- Cartesian Forces: Max 0.003548515 RMS 0.000878349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000090428 Magnitude of corrector gradient = 0.0070936975 Magnitude of analytic gradient = 0.0072961178 Magnitude of difference = 0.0023286695 Angle between gradients (degrees)= 18.5567 Pt 19 Step number 7 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337794 -1.141441 -0.216377 2 6 0 0.000992 -0.774740 -0.818136 3 1 0 0.089639 -1.193172 -1.850860 4 6 0 -1.337732 1.141521 -0.216424 5 6 0 0.000887 0.774663 -0.818205 6 1 0 0.090442 1.193462 -1.849989 7 8 0 -1.875330 2.209112 0.026825 8 8 0 -1.875518 -2.208958 0.026890 9 8 0 -2.061899 0.000071 0.137651 10 6 0 1.145189 -1.287913 0.074259 11 6 0 0.945119 -0.672218 1.431961 12 6 0 0.945033 0.671797 1.432108 13 6 0 1.145253 1.287860 0.074663 14 1 0 1.139026 -2.405602 0.112384 15 1 0 0.798235 -1.317443 2.303502 16 1 0 0.797977 1.316792 2.303738 17 1 0 1.138889 2.405523 0.112995 18 6 0 2.456148 -0.762214 -0.522123 19 1 0 3.315472 -1.152473 0.079531 20 1 0 2.569250 -1.151427 -1.566043 21 6 0 2.456193 0.762381 -0.521789 22 1 0 2.569512 1.152064 -1.565503 23 1 0 3.315420 1.152336 0.080183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512921 0.000000 3 H 2.170662 1.117794 0.000000 4 C 2.282962 2.413773 3.187407 0.000000 5 C 2.413652 1.549403 2.224101 1.512821 0.000000 6 H 3.187525 2.224082 2.386634 2.170464 1.117135 7 O 3.402102 3.624627 4.354577 1.219808 2.508368 8 O 1.219803 2.508454 2.901656 3.402077 3.624510 9 O 1.397395 2.401954 3.163404 1.397389 2.401820 10 C 2.504222 1.539123 2.197554 3.485907 2.521931 11 C 2.854625 2.442299 3.432224 3.349364 2.836950 12 C 3.349125 2.836773 3.871394 2.854701 2.442520 13 C 3.485933 2.522052 3.313229 2.504269 1.539532 14 H 2.800147 2.195608 2.534862 4.338724 3.503632 15 H 3.308079 3.267223 4.216192 4.118117 3.841578 16 H 4.117694 3.841326 4.905339 3.308049 3.267382 17 H 4.338594 3.503696 4.231815 2.799977 2.195880 18 C 3.825087 2.472968 2.748024 4.255724 2.911693 19 H 4.662678 3.454601 3.759531 5.196375 3.937799 20 H 4.133605 2.701334 2.496264 4.726901 3.296296 21 C 4.255838 2.911799 3.345325 3.825032 2.473164 22 H 4.727298 3.296729 3.425103 4.133604 2.701614 23 H 5.196322 3.937770 4.431253 4.662608 3.454832 6 7 8 9 10 6 H 0.000000 7 O 2.901420 0.000000 8 O 4.354783 4.418070 0.000000 9 O 3.163458 2.219674 2.219643 0.000000 10 C 3.312468 4.621144 3.158360 3.456636 0.000000 11 C 3.870715 4.269825 3.505965 3.342061 1.504149 12 C 3.431417 3.506081 4.269532 3.341927 2.392547 13 C 2.196776 3.158309 4.621156 3.456616 2.575774 14 H 4.231276 5.512644 3.022160 4.004225 1.118356 15 H 4.904804 4.976725 3.623081 3.821926 2.256274 16 H 4.215361 3.623139 4.976196 3.821594 3.446102 17 H 2.534096 3.021840 5.512486 4.003979 3.693644 18 C 3.344318 5.281271 4.599762 4.629161 1.533181 19 H 4.430269 6.184453 5.297670 5.499805 2.174512 20 H 3.423977 5.795234 4.838571 5.067155 2.176503 21 C 2.747131 4.599576 5.281442 4.629162 2.505536 22 H 2.495683 4.838334 5.795729 5.067326 3.266650 23 H 3.758688 5.297500 6.184414 5.499689 3.265694 11 12 13 14 15 11 C 0.000000 12 C 1.344015 0.000000 13 C 2.392534 1.504088 0.000000 14 H 2.187122 3.354056 3.693660 0.000000 15 H 1.094291 2.176684 3.446121 2.470066 0.000000 16 H 2.176650 1.094249 2.256150 4.332962 2.634235 17 H 3.354059 2.187109 1.118338 4.811125 4.332994 18 C 2.471792 2.856375 2.505475 2.199576 3.322817 19 H 2.770972 3.282744 3.265747 2.511639 3.362997 20 H 3.443178 3.866670 3.266467 2.536850 4.258807 21 C 2.856319 2.471745 1.533117 3.489014 3.880304 22 H 3.866711 3.443147 2.176488 4.185520 4.919867 23 H 3.282473 2.770804 2.174401 4.170929 4.168834 16 17 18 19 20 16 H 0.000000 17 H 2.470002 0.000000 18 C 3.880372 3.488997 0.000000 19 H 4.169190 4.171087 1.119254 0.000000 20 H 4.919829 4.185331 1.119843 1.806866 0.000000 21 C 3.322748 2.199581 1.524595 2.183257 2.183097 22 H 4.258696 2.536769 2.183106 2.928052 2.303491 23 H 3.362850 2.511740 2.183260 2.304810 2.928166 21 22 23 21 C 0.000000 22 H 1.119837 0.000000 23 H 1.119243 1.806837 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3101666 0.9080937 0.6735693 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0171012290 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158634410353 A.U. after 10 cycles Convg = 0.4097D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000554198 -0.000125805 0.000439079 2 6 -0.000570161 0.000081401 0.000950160 3 1 -0.000099764 -0.000076689 -0.000241703 4 6 -0.000598491 0.000121060 0.000433550 5 6 -0.000292308 -0.000088570 0.001445745 6 1 -0.000128443 0.000176073 -0.000639580 7 8 -0.000779382 0.000301443 -0.000986079 8 8 -0.000778978 -0.000309931 -0.000989359 9 8 -0.002180594 -0.000001333 -0.003146441 10 6 -0.000635259 -0.000532543 -0.000065742 11 6 0.003614313 -0.000325602 0.000671742 12 6 0.003623730 0.000305953 0.000671603 13 6 -0.000801241 0.000469918 -0.000150102 14 1 -0.000120930 -0.000004164 -0.000034675 15 1 0.000768234 0.000284503 -0.000208536 16 1 0.000767866 -0.000269544 -0.000178174 17 1 -0.000122711 0.000004531 -0.000036756 18 6 -0.000558747 -0.000105310 0.000728022 19 1 -0.000114002 0.000059596 0.000203127 20 1 0.000109874 -0.000033432 0.000104410 21 6 -0.000556182 0.000094599 0.000723613 22 1 0.000108213 0.000033072 0.000099536 23 1 -0.000100839 -0.000059228 0.000206562 ------------------------------------------------------------------- Cartesian Forces: Max 0.003623730 RMS 0.000894454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000056804 Magnitude of corrector gradient = 0.0069984975 Magnitude of analytic gradient = 0.0074298903 Magnitude of difference = 0.0018382112 Angle between gradients (degrees)= 14.2344 Pt 19 Step number 8 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337810 -1.141432 -0.216462 2 6 0 0.001163 -0.774799 -0.818130 3 1 0 0.089221 -1.192942 -1.851642 4 6 0 -1.337744 1.141532 -0.216476 5 6 0 0.001507 0.774901 -0.817868 6 1 0 0.088525 1.192604 -1.852864 7 8 0 -1.875280 2.209100 0.026904 8 8 0 -1.875461 -2.208940 0.026968 9 8 0 -2.061779 0.000084 0.137895 10 6 0 1.145273 -1.287867 0.074307 11 6 0 0.945024 -0.672321 1.432087 12 6 0 0.944925 0.671870 1.432238 13 6 0 1.144977 1.287685 0.074437 14 1 0 1.138849 -2.405410 0.112183 15 1 0 0.795893 -1.316656 2.302389 16 1 0 0.795825 1.316023 2.302767 17 1 0 1.138521 2.405248 0.112638 18 6 0 2.456251 -0.762222 -0.522130 19 1 0 3.315648 -1.152426 0.079474 20 1 0 2.569180 -1.151484 -1.566048 21 6 0 2.456260 0.762381 -0.521809 22 1 0 2.569448 1.152086 -1.565539 23 1 0 3.315506 1.152321 0.080218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513035 0.000000 3 H 2.170919 1.118368 0.000000 4 C 2.282964 2.413915 3.187439 0.000000 5 C 2.414082 1.549700 2.224588 1.513170 0.000000 6 H 3.187470 2.224630 2.385546 2.171317 1.119493 7 O 3.402082 3.624745 4.354549 1.219787 2.508565 8 O 1.219795 2.508520 2.901966 3.402069 3.624923 9 O 1.397411 2.402115 3.163601 1.397394 2.402285 10 C 2.504335 1.539048 2.198530 3.485958 2.521743 11 C 2.854665 2.442305 3.433121 3.349456 2.836719 12 C 3.349202 2.836845 3.872160 2.854719 2.442055 13 C 3.485608 2.521671 3.313293 2.503975 1.538402 14 H 2.799910 2.195155 2.535430 4.338471 3.503273 15 H 3.305753 3.265401 4.215527 4.115796 3.839488 16 H 4.115580 3.839664 4.904417 3.305926 3.265290 17 H 4.338140 3.503228 4.231595 2.799496 2.194692 18 C 3.825197 2.472899 2.748809 4.255831 2.911353 19 H 4.662872 3.454577 3.760409 5.196526 3.937428 20 H 4.133529 2.701108 2.496694 4.726873 3.296010 21 C 4.255903 2.911740 3.345836 3.825108 2.472574 22 H 4.727251 3.296603 3.425279 4.133549 2.701037 23 H 5.196410 3.937726 4.431846 4.662712 3.454214 6 7 8 9 10 6 H 0.000000 7 O 2.902297 0.000000 8 O 4.354482 4.418040 0.000000 9 O 3.163706 2.219652 2.219641 0.000000 10 C 3.314127 4.621122 3.158394 3.456594 0.000000 11 C 3.873299 4.269806 3.505809 3.341845 1.504182 12 C 3.434601 3.505938 4.269477 3.341690 2.392631 13 C 2.199914 3.158040 4.620789 3.456187 2.575552 14 H 4.232056 5.512346 3.021908 4.003884 1.118204 15 H 4.905393 4.974329 3.620752 3.819048 2.255492 16 H 4.217200 3.621041 4.973972 3.818936 3.445053 17 H 2.536966 3.021394 5.512001 4.003420 3.693320 18 C 3.346389 5.281321 4.599807 4.629183 1.533200 19 H 4.432540 6.184526 5.297791 5.499856 2.174603 20 H 3.425005 5.795193 4.838466 5.067082 2.176437 21 C 2.750085 4.599601 5.281450 4.629145 2.505505 22 H 2.497834 4.838261 5.795670 5.067254 3.266610 23 H 3.761893 5.297536 6.184421 5.499653 3.265649 11 12 13 14 15 11 C 0.000000 12 C 1.344191 0.000000 13 C 2.392660 1.504285 0.000000 14 H 2.187079 3.354073 3.693294 0.000000 15 H 1.093084 2.175686 3.445029 2.469820 0.000000 16 H 2.175743 1.093154 2.255696 4.331904 2.632679 17 H 3.354075 2.187104 1.118234 4.810659 4.331856 18 C 2.472014 2.856620 2.505484 2.199538 3.322964 19 H 2.771267 3.283040 3.265881 2.511870 3.364148 20 H 3.443297 3.866852 3.266358 2.536659 4.258713 21 C 2.856557 2.471968 1.533270 3.488899 3.880117 22 H 3.866908 3.443305 2.176471 4.185349 4.919457 23 H 3.282691 2.771001 2.174754 4.170889 4.169214 16 17 18 19 20 16 H 0.000000 17 H 2.469923 0.000000 18 C 3.880227 3.488869 0.000000 19 H 4.169626 4.171094 1.119263 0.000000 20 H 4.919463 4.185107 1.119841 1.806919 0.000000 21 C 3.322920 2.199539 1.524603 2.183248 2.183132 22 H 4.258686 2.536582 2.183138 2.928081 2.303570 23 H 3.363825 2.512000 2.183259 2.304747 2.928261 21 22 23 21 C 0.000000 22 H 1.119846 0.000000 23 H 1.119283 1.806964 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3101711 0.9081150 0.6735967 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0190956145 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158622849344 A.U. after 10 cycles Convg = 0.5714D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000430485 -0.000063360 0.000462577 2 6 -0.000665394 0.000153311 0.000701241 3 1 -0.000069536 0.000035323 0.000134635 4 6 -0.000359472 0.000073659 0.000475064 5 6 -0.001118909 -0.000120777 -0.000125478 6 1 -0.000018917 -0.000202981 0.000816470 7 8 -0.000811950 0.000332576 -0.001010835 8 8 -0.000792497 -0.000320098 -0.001007051 9 8 -0.002131557 0.000000586 -0.003239724 10 6 -0.000594633 -0.000528637 -0.000137665 11 6 0.003582366 0.000321853 -0.000012598 12 6 0.003572986 -0.000286539 -0.000009254 13 6 -0.000325147 0.000629849 -0.000011522 14 1 -0.000088021 -0.000111069 -0.000006540 15 1 0.000757801 -0.000230066 0.000459286 16 1 0.000759656 0.000204685 0.000408611 17 1 -0.000083254 0.000111400 -0.000002882 18 6 -0.000573996 -0.000098304 0.000751539 19 1 -0.000126127 0.000056437 0.000197992 20 1 0.000119517 -0.000030807 0.000104292 21 6 -0.000577756 0.000101332 0.000750833 22 1 0.000121473 0.000029300 0.000110256 23 1 -0.000146149 -0.000057674 0.000190753 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582366 RMS 0.000875600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000042445 Magnitude of corrector gradient = 0.0071472434 Magnitude of analytic gradient = 0.0072732808 Magnitude of difference = 0.0016828267 Angle between gradients (degrees)= 13.3657 Pt 19 Step number 9 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337741 -1.141433 -0.216468 2 6 0 0.001352 -0.774861 -0.818117 3 1 0 0.088895 -1.192866 -1.852274 4 6 0 -1.337679 1.141501 -0.216531 5 6 0 0.000959 0.774667 -0.818394 6 1 0 0.090811 1.193624 -1.849853 7 8 0 -1.875213 2.209070 0.026969 8 8 0 -1.875406 -2.208920 0.027034 9 8 0 -2.061607 0.000063 0.138109 10 6 0 1.145151 -1.287756 0.074158 11 6 0 0.944487 -0.672224 1.431936 12 6 0 0.944408 0.671821 1.432078 13 6 0 1.145428 1.287780 0.074722 14 1 0 1.139347 -2.405519 0.112498 15 1 0 0.796222 -1.317351 2.303138 16 1 0 0.795836 1.316683 2.303274 17 1 0 1.139325 2.405493 0.113206 18 6 0 2.456256 -0.762198 -0.522239 19 1 0 3.315777 -1.152571 0.078989 20 1 0 2.568880 -1.151339 -1.566236 21 6 0 2.456323 0.762371 -0.521895 22 1 0 2.569154 1.151998 -1.565679 23 1 0 3.315773 1.152417 0.079595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513118 0.000000 3 H 2.171128 1.118872 0.000000 4 C 2.282934 2.413990 3.187481 0.000000 5 C 2.413684 1.549527 2.224371 1.512864 0.000000 6 H 3.187664 2.224279 2.386492 2.170493 1.116918 7 O 3.402059 3.624846 4.354588 1.219811 2.508420 8 O 1.219797 2.508591 2.902179 3.402027 3.624539 9 O 1.397398 2.402223 3.163758 1.397398 2.401893 10 C 2.504122 1.538666 2.199050 3.485718 2.521788 11 C 2.854113 2.441880 3.433533 3.348929 2.836851 12 C 3.348700 2.836479 3.872457 2.854195 2.442396 13 C 3.485971 2.522014 3.314089 2.504405 1.539724 14 H 2.800374 2.195478 2.536594 4.338810 3.503722 15 H 3.306533 3.266243 4.217020 4.116821 3.840956 16 H 4.116259 3.840422 4.905730 3.306357 3.266561 17 H 4.338804 3.503854 4.232576 2.800348 2.196212 18 C 3.825145 2.472703 2.749340 4.255757 2.911726 19 H 4.662901 3.454399 3.760874 5.196609 3.937964 20 H 4.133238 2.700670 2.496772 4.726523 3.295904 21 C 4.255899 2.911651 3.346278 3.825106 2.473232 22 H 4.726947 3.296246 3.425232 4.133238 2.701192 23 H 5.196595 3.937724 4.432292 4.662878 3.455007 6 7 8 9 10 6 H 0.000000 7 O 2.901523 0.000000 8 O 4.354999 4.417989 0.000000 9 O 3.163777 2.219641 2.219598 0.000000 10 C 3.312205 4.620889 3.158247 3.456279 0.000000 11 C 3.870438 4.269250 3.505279 3.341042 1.504230 12 C 3.431031 3.505385 4.268977 3.340919 2.392527 13 C 2.196604 3.158374 4.621106 3.456487 2.575536 14 H 4.231322 5.512651 3.022365 4.004196 1.118436 15 H 4.904073 4.975254 3.621207 3.819701 2.256320 16 H 4.214341 3.621107 4.974603 3.819215 3.445879 17 H 2.534089 3.022160 5.512606 4.004082 3.693460 18 C 3.344119 5.281258 4.599783 4.629059 1.533264 19 H 4.430064 6.184635 5.297825 5.499847 2.174837 20 H 3.423465 5.794878 4.838250 5.066747 2.176351 21 C 2.746834 4.599608 5.281455 4.629083 2.505489 22 H 2.494929 4.838008 5.795396 5.066932 3.266382 23 H 3.758303 5.297699 6.184633 5.499778 3.265896 11 12 13 14 15 11 C 0.000000 12 C 1.344044 0.000000 13 C 2.392493 1.504070 0.000000 14 H 2.187053 3.354000 3.693497 0.000000 15 H 1.094150 2.176582 3.445938 2.469970 0.000000 16 H 2.176483 1.094032 2.255991 4.332701 2.634034 17 H 3.354005 2.187015 1.118392 4.811012 4.332792 18 C 2.472315 2.856825 2.505403 2.199465 3.323653 19 H 2.772042 3.283694 3.265845 2.511543 3.364840 20 H 3.443434 3.866872 3.266230 2.536667 4.259335 21 C 2.856776 2.472266 1.533119 3.488898 3.880979 22 H 3.866914 3.443387 2.176316 4.185278 4.920236 23 H 3.283465 2.771923 2.174568 4.170950 4.170377 16 17 18 19 20 16 H 0.000000 17 H 2.469795 0.000000 18 C 3.881014 3.488892 0.000000 19 H 4.170703 4.171083 1.119215 0.000000 20 H 4.920155 4.185117 1.119841 1.806826 0.000000 21 C 3.323562 2.199475 1.524569 2.183283 2.183026 22 H 4.259176 2.536596 2.183039 2.928039 2.303337 23 H 3.364791 2.511625 2.183283 2.304988 2.928122 21 22 23 21 C 0.000000 22 H 1.119832 0.000000 23 H 1.119187 1.806755 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3101777 0.9081623 0.6736272 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0215543692 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158611151402 A.U. after 10 cycles Convg = 0.3085D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000415073 -0.000117761 0.000499670 2 6 -0.000965019 0.000063148 0.000213857 3 1 -0.000052047 0.000099793 0.000428149 4 6 -0.000542496 0.000104246 0.000482559 5 6 -0.000219372 -0.000124224 0.001631404 6 1 -0.000139560 0.000196200 -0.000759768 7 8 -0.000778820 0.000302275 -0.001010882 8 8 -0.000792281 -0.000325964 -0.001018709 9 8 -0.002157634 -0.000001778 -0.003228615 10 6 -0.000434335 -0.000699433 0.000006190 11 6 0.003620731 -0.000231134 0.000547969 12 6 0.003641977 0.000175622 0.000541311 13 6 -0.000857644 0.000534724 -0.000181823 14 1 -0.000135480 0.000026518 -0.000046081 15 1 0.000792763 0.000220031 -0.000137198 16 1 0.000790728 -0.000176565 -0.000052143 17 1 -0.000141877 -0.000028382 -0.000052375 18 6 -0.000623454 -0.000096642 0.000747759 19 1 -0.000126308 0.000052417 0.000229132 20 1 0.000125730 -0.000038903 0.000095150 21 6 -0.000617557 0.000078653 0.000740160 22 1 0.000121242 0.000038755 0.000085925 23 1 -0.000094215 -0.000051597 0.000238356 ------------------------------------------------------------------- Cartesian Forces: Max 0.003641977 RMS 0.000903676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000052288 Magnitude of corrector gradient = 0.0071129665 Magnitude of analytic gradient = 0.0075064933 Magnitude of difference = 0.0020235094 Angle between gradients (degrees)= 15.6119 Pt 19 Step number 10 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337722 -1.141406 -0.216553 2 6 0 0.000956 -0.774691 -0.818519 3 1 0 0.090587 -1.193514 -1.850130 4 6 0 -1.337660 1.141524 -0.216547 5 6 0 0.001735 0.774965 -0.817941 6 1 0 0.088132 1.192437 -1.853834 7 8 0 -1.875165 2.209058 0.027046 8 8 0 -1.875341 -2.208894 0.027109 9 8 0 -2.061467 0.000094 0.138350 10 6 0 1.145599 -1.287847 0.074468 11 6 0 0.944325 -0.672319 1.431995 12 6 0 0.944217 0.671842 1.432158 13 6 0 1.145003 1.287558 0.074377 14 1 0 1.139127 -2.405338 0.112264 15 1 0 0.794313 -1.316806 2.302202 16 1 0 0.794426 1.316197 2.302730 17 1 0 1.138642 2.405102 0.112589 18 6 0 2.456369 -0.762205 -0.522258 19 1 0 3.315941 -1.152544 0.079012 20 1 0 2.568971 -1.151417 -1.566262 21 6 0 2.456351 0.762359 -0.521947 22 1 0 2.569209 1.151996 -1.565772 23 1 0 3.315738 1.152460 0.079815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512912 0.000000 3 H 2.170566 1.116991 0.000000 4 C 2.282930 2.413740 3.187615 0.000000 5 C 2.414186 1.549656 2.224459 1.513281 0.000000 6 H 3.187566 2.224650 2.385955 2.171678 1.120188 7 O 3.402029 3.624578 4.354937 1.219787 2.508661 8 O 1.219810 2.508489 2.901706 3.402024 3.625043 9 O 1.397422 2.401974 3.163874 1.397394 2.402441 10 C 2.504600 1.539793 2.196822 3.486131 2.521907 11 C 2.854032 2.442384 3.431160 3.348907 2.836428 12 C 3.348637 2.836855 3.870614 2.854084 2.441691 13 C 3.485460 2.521701 3.312286 2.503913 1.538196 14 H 2.800077 2.195633 2.533564 4.338528 3.503323 15 H 3.304613 3.265302 4.213347 4.114947 3.839138 16 H 4.114931 3.839739 4.903089 3.305005 3.264947 17 H 4.338022 3.503195 4.230925 2.799470 2.194491 18 C 3.825230 2.473253 2.747034 4.255855 2.911280 19 H 4.663053 3.455063 3.758480 5.196740 3.937483 20 H 4.133288 2.701064 2.494943 4.726635 3.295699 21 C 4.255888 2.911948 3.344600 3.825121 2.472430 22 H 4.726965 3.296428 3.424302 4.133297 2.700616 23 H 5.196571 3.938108 4.430562 4.662839 3.454140 6 7 8 9 10 6 H 0.000000 7 O 2.902717 0.000000 8 O 4.354564 4.417953 0.000000 9 O 3.164057 2.219599 2.219605 0.000000 10 C 3.314874 4.621213 3.158583 3.456609 0.000000 11 C 3.873894 4.269162 3.505037 3.340726 1.504083 12 C 3.435352 3.505180 4.268807 3.340557 2.392543 13 C 2.200914 3.157976 4.620594 3.455880 2.575405 14 H 4.232507 5.512339 3.022062 4.003822 1.118149 15 H 4.905877 4.973345 3.619243 3.817323 2.255446 16 H 4.217961 3.619758 4.973166 3.817433 3.445217 17 H 2.537902 3.021387 5.511839 4.003177 3.693153 18 C 3.346979 5.281319 4.599829 4.629077 1.533134 19 H 4.433235 6.184711 5.297922 5.499874 2.174560 20 H 3.425042 5.794978 4.838285 5.066818 2.176372 21 C 2.750881 4.599604 5.281417 4.629009 2.505420 22 H 2.498071 4.838069 5.795419 5.066959 3.266480 23 H 3.762716 5.297608 6.184560 5.499610 3.265675 11 12 13 14 15 11 C 0.000000 12 C 1.344162 0.000000 13 C 2.392596 1.504324 0.000000 14 H 2.187005 3.353975 3.693095 0.000000 15 H 1.093218 2.175815 3.445127 2.469742 0.000000 16 H 2.175970 1.093401 2.255943 4.332065 2.633003 17 H 3.353971 2.187066 1.118216 4.810441 4.331925 18 C 2.472542 2.857068 2.505431 2.199462 3.323791 19 H 2.772316 3.283971 3.266051 2.511795 3.365734 20 H 3.443625 3.867121 3.266188 2.536577 4.259316 21 C 2.856994 2.472503 1.533320 3.488783 3.880865 22 H 3.867167 3.443651 2.176426 4.185161 4.920006 23 H 3.283567 2.771992 2.174942 4.170925 4.170595 16 17 18 19 20 16 H 0.000000 17 H 2.470003 0.000000 18 C 3.881026 3.488735 0.000000 19 H 4.171048 4.171164 1.119264 0.000000 20 H 4.920084 4.184879 1.119870 1.806901 0.000000 21 C 3.323782 2.199454 1.524564 2.183323 2.183075 22 H 4.259357 2.536473 2.183076 2.928110 2.303414 23 H 3.365289 2.511958 2.183334 2.305004 2.928324 21 22 23 21 C 0.000000 22 H 1.119877 0.000000 23 H 1.119305 1.807003 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3101862 0.9081879 0.6736555 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0253200669 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158597463527 A.U. after 10 cycles Convg = 0.5793D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000493566 -0.000074106 0.000503319 2 6 -0.000214875 0.000208317 0.001639228 3 1 -0.000135416 -0.000177383 -0.000701316 4 6 -0.000288467 0.000097076 0.000533534 5 6 -0.001368798 -0.000068258 -0.000632781 6 1 0.000007827 -0.000306853 0.001244803 7 8 -0.000816351 0.000344275 -0.001035027 8 8 -0.000774165 -0.000307415 -0.001024196 9 8 -0.002131277 0.000000658 -0.003286305 10 6 -0.000903089 -0.000430384 -0.000268579 11 6 0.003640424 0.000249744 0.000076268 12 6 0.003613663 -0.000163644 0.000091136 13 6 -0.000267065 0.000682346 -0.000012430 14 1 -0.000092154 -0.000130228 -0.000007622 15 1 0.000776840 -0.000169362 0.000398690 16 1 0.000781586 0.000101755 0.000268195 17 1 -0.000080793 0.000134257 0.000002199 18 6 -0.000597112 -0.000106458 0.000785897 19 1 -0.000126256 0.000067517 0.000203118 20 1 0.000120201 -0.000031612 0.000116345 21 6 -0.000605423 0.000118269 0.000790372 22 1 0.000126736 0.000030169 0.000126458 23 1 -0.000172470 -0.000068678 0.000188694 ------------------------------------------------------------------- Cartesian Forces: Max 0.003640424 RMS 0.000923172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000100665 Magnitude of corrector gradient = 0.0072983634 Magnitude of analytic gradient = 0.0076684414 Magnitude of difference = 0.0029281338 Angle between gradients (degrees)= 22.3881 Pt 19 Step number 11 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337664 -1.141428 -0.216540 2 6 0 0.001826 -0.775010 -0.818017 3 1 0 0.087490 -1.192223 -1.854592 4 6 0 -1.337587 1.141475 -0.216625 5 6 0 0.000836 0.774583 -0.818732 6 1 0 0.091922 1.194031 -1.848574 7 8 0 -1.875081 2.209018 0.027124 8 8 0 -1.875281 -2.208871 0.027191 9 8 0 -2.061268 0.000051 0.138609 10 6 0 1.145048 -1.287573 0.074007 11 6 0 0.943817 -0.672228 1.431902 12 6 0 0.943749 0.671858 1.432022 13 6 0 1.145695 1.287732 0.074840 14 1 0 1.139393 -2.405360 0.112402 15 1 0 0.794736 -1.317301 2.302901 16 1 0 0.794126 1.316601 2.302840 17 1 0 1.139544 2.405422 0.113261 18 6 0 2.456360 -0.762180 -0.522352 19 1 0 3.315911 -1.152635 0.078802 20 1 0 2.568751 -1.151323 -1.566374 21 6 0 2.456459 0.762360 -0.521997 22 1 0 2.569086 1.152009 -1.565798 23 1 0 3.315969 1.152464 0.079355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513363 0.000000 3 H 2.171832 1.120666 0.000000 4 C 2.282903 2.414252 3.187464 0.000000 5 C 2.413568 1.549594 2.224599 1.512785 0.000000 6 H 3.187729 2.224249 2.386266 2.170141 1.115709 7 O 3.402010 3.625115 4.354420 1.219820 2.508413 8 O 1.219784 2.508757 2.902955 3.401967 3.624417 9 O 1.397393 2.402542 3.164100 1.397410 2.401806 10 C 2.503923 1.537981 2.201593 3.485429 2.521645 11 C 2.853535 2.441321 3.435802 3.348427 2.836870 12 C 3.348224 2.836075 3.874250 2.853607 2.442444 13 C 3.486084 2.522010 3.315521 2.504602 1.540290 14 H 2.800274 2.194944 2.539147 4.338632 3.503621 15 H 3.305396 3.265412 4.219074 4.115871 3.840683 16 H 4.115059 3.839574 4.906911 3.304932 3.266084 17 H 4.338833 3.503831 4.233476 2.800458 2.196566 18 C 3.825175 2.472311 2.751608 4.255749 2.911886 19 H 4.662950 3.453990 3.763281 5.196658 3.938205 20 H 4.133065 2.700140 2.498280 4.726333 3.295796 21 C 4.255946 2.911419 3.347868 3.825149 2.473517 22 H 4.726843 3.295968 3.425952 4.133095 2.701198 23 H 5.196710 3.937510 4.434049 4.662972 3.455353 6 7 8 9 10 6 H 0.000000 7 O 2.901299 0.000000 8 O 4.355240 4.417888 0.000000 9 O 3.163971 2.219601 2.219536 0.000000 10 C 3.311155 4.620554 3.158064 3.455808 0.000000 11 C 3.869130 4.268625 3.504539 3.339925 1.504335 12 C 3.429371 3.504625 4.268381 3.339815 2.392508 13 C 2.195162 3.158501 4.621125 3.456414 2.575305 14 H 4.230631 5.512423 3.022272 4.003863 1.118460 15 H 4.902598 4.974133 3.619771 3.817896 2.256450 16 H 4.212167 3.619386 4.973255 3.817129 3.445659 17 H 2.532543 3.022244 5.512557 4.003955 3.693208 18 C 3.343081 5.281223 4.599785 4.628912 1.533369 19 H 4.428964 6.184640 5.297808 5.499665 2.175058 20 H 3.422719 5.794719 4.838107 5.066528 2.176314 21 C 2.745393 4.599629 5.281458 4.628971 2.505444 22 H 2.493606 4.837901 5.795302 5.066773 3.266253 23 H 3.756743 5.297738 6.184688 5.499659 3.265993 11 12 13 14 15 11 C 0.000000 12 C 1.344086 0.000000 13 C 2.392450 1.504004 0.000000 14 H 2.187024 3.353944 3.693288 0.000000 15 H 1.094067 2.176553 3.445812 2.470009 0.000000 16 H 2.176323 1.093803 2.255753 4.332461 2.633902 17 H 3.353961 2.186942 1.118368 4.810782 4.332676 18 C 2.472850 2.857278 2.505318 2.199398 3.324335 19 H 2.772815 3.284377 3.265768 2.511509 3.366014 20 H 3.443777 3.867170 3.266139 2.536526 4.259808 21 C 2.857246 2.472787 1.533080 3.488779 3.881541 22 H 3.867240 3.443718 2.176271 4.185123 4.920634 23 H 3.284203 2.772746 2.174491 4.170934 4.171392 16 17 18 19 20 16 H 0.000000 17 H 2.469637 0.000000 18 C 3.881503 3.488798 0.000000 19 H 4.171675 4.171034 1.119227 0.000000 20 H 4.920443 4.185002 1.119842 1.806890 0.000000 21 C 3.324190 2.199425 1.524541 2.183305 2.183006 22 H 4.259570 2.536508 2.183027 2.928112 2.303332 23 H 3.366084 2.511549 2.183310 2.305099 2.928172 21 22 23 21 C 0.000000 22 H 1.119836 0.000000 23 H 1.119179 1.806755 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3101991 0.9082423 0.6736935 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0278947742 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158580219085 A.U. after 10 cycles Convg = 0.4614D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000245614 -0.000117585 0.000568918 2 6 -0.001556276 -0.000020926 -0.001007449 3 1 0.000034639 0.000373480 0.001532998 4 6 -0.000571460 0.000088131 0.000527575 5 6 0.000136883 -0.000229294 0.002467999 6 1 -0.000184030 0.000386040 -0.001491623 7 8 -0.000766735 0.000298074 -0.001031053 8 8 -0.000814117 -0.000357727 -0.001048678 9 8 -0.002146795 -0.000000692 -0.003301576 10 6 -0.000199095 -0.000868792 0.000046109 11 6 0.003663405 -0.000145968 0.000451507 12 6 0.003707200 0.000028101 0.000426506 13 6 -0.001087377 0.000502743 -0.000277941 14 1 -0.000126472 0.000015135 -0.000039079 15 1 0.000797934 0.000180610 -0.000105363 16 1 0.000791716 -0.000082196 0.000081834 17 1 -0.000140819 -0.000021193 -0.000053023 18 6 -0.000663310 -0.000103852 0.000808150 19 1 -0.000148585 0.000054668 0.000224535 20 1 0.000134078 -0.000040872 0.000098364 21 6 -0.000652760 0.000077585 0.000792963 22 1 0.000122982 0.000039978 0.000087817 23 1 -0.000085394 -0.000055449 0.000240508 ------------------------------------------------------------------- Cartesian Forces: Max 0.003707200 RMS 0.000994570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000223934 Magnitude of corrector gradient = 0.0074103441 Magnitude of analytic gradient = 0.0082615173 Magnitude of difference = 0.0043519168 Angle between gradients (degrees)= 31.6535 Pt 19 Step number 12 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337581 -1.141380 -0.216629 2 6 0 0.000721 -0.774556 -0.818966 3 1 0 0.092203 -1.194114 -1.848018 4 6 0 -1.337551 1.141508 -0.216614 5 6 0 0.002127 0.775065 -0.817908 6 1 0 0.087082 1.191955 -1.855728 7 8 0 -1.875017 2.208995 0.027218 8 8 0 -1.875193 -2.208832 0.027279 9 8 0 -2.061064 0.000102 0.138904 10 6 0 1.145870 -1.287797 0.074566 11 6 0 0.943516 -0.672325 1.431870 12 6 0 0.943398 0.671818 1.432064 13 6 0 1.144974 1.287396 0.074273 14 1 0 1.139434 -2.405317 0.112385 15 1 0 0.793509 -1.317041 2.302177 16 1 0 0.793789 1.316462 2.302887 17 1 0 1.138864 2.405021 0.112633 18 6 0 2.456488 -0.762183 -0.522386 19 1 0 3.316019 -1.152612 0.078853 20 1 0 2.568991 -1.151430 -1.566382 21 6 0 2.456452 0.762338 -0.522078 22 1 0 2.569140 1.152006 -1.565889 23 1 0 3.315806 1.152518 0.079661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512753 0.000000 3 H 2.169906 1.115055 0.000000 4 C 2.282888 2.413525 3.187602 0.000000 5 C 2.414356 1.549622 2.224164 1.513464 0.000000 6 H 3.187595 2.224747 2.386088 2.172284 1.121645 7 O 3.401957 3.624362 4.355183 1.219775 2.508798 8 O 1.219824 2.508452 2.901213 3.401958 3.625232 9 O 1.397431 2.401784 3.163949 1.397381 2.402668 10 C 2.504748 1.540514 2.194384 3.486214 2.521915 11 C 2.853237 2.442453 3.428508 3.348247 2.835956 12 C 3.347946 2.836860 3.868485 2.853328 2.441111 13 C 3.485205 2.521673 3.310804 2.503763 1.537715 14 H 2.800248 2.196239 2.531183 4.338625 3.503390 15 H 3.304056 3.265630 4.210827 4.114632 3.839026 16 H 4.114813 3.840218 4.901554 3.304710 3.264843 17 H 4.337989 3.503278 4.230062 2.799554 2.194273 18 C 3.825211 2.473642 2.744760 4.255852 2.911074 19 H 4.662985 3.455461 3.756001 5.196730 3.937257 20 H 4.133187 2.701236 2.493114 4.726575 3.295509 21 C 4.255835 2.912182 3.342977 3.825120 2.472122 22 H 4.726795 3.296409 3.423316 4.133145 2.700206 23 H 5.196515 3.938393 4.428798 4.662793 3.453776 6 7 8 9 10 6 H 0.000000 7 O 2.903393 0.000000 8 O 4.354491 4.417827 0.000000 9 O 3.164428 2.219526 2.219549 0.000000 10 C 3.316058 4.621207 3.158696 3.456480 0.000000 11 C 3.875219 4.268393 3.504119 3.339374 1.504004 12 C 3.437063 3.504279 4.268023 3.339201 2.392465 13 C 2.202987 3.157832 4.620305 3.455428 2.575193 14 H 4.233354 5.512354 3.022222 4.003740 1.118179 15 H 4.907370 4.972866 3.618345 3.816177 2.255496 16 H 4.220073 3.619090 4.972881 3.816519 3.445510 17 H 2.540122 3.021457 5.511757 4.002982 3.693021 18 C 3.348215 5.281279 4.599824 4.628895 1.533083 19 H 4.434595 6.184652 5.297824 5.499580 2.174360 20 H 3.425645 5.794931 4.838246 5.066699 2.176368 21 C 2.752655 4.599584 5.281363 4.628807 2.505327 22 H 2.499242 4.837949 5.795301 5.066754 3.266409 23 H 3.764565 5.297503 6.184488 5.499301 3.265546 11 12 13 14 15 11 C 0.000000 12 C 1.344143 0.000000 13 C 2.392521 1.504382 0.000000 14 H 2.186936 3.353915 3.692914 0.000000 15 H 1.093433 2.176034 3.445312 2.469656 0.000000 16 H 2.176318 1.093746 2.256301 4.332368 2.633502 17 H 3.353893 2.187029 1.118300 4.810338 4.332103 18 C 2.473111 2.857565 2.505364 2.199422 3.324383 19 H 2.773104 3.284670 3.266052 2.511557 3.366491 20 H 3.444013 3.867488 3.266105 2.536558 4.259755 21 C 2.857472 2.473095 1.533394 3.488713 3.881444 22 H 3.867479 3.444030 2.176399 4.185118 4.920467 23 H 3.284248 2.772794 2.175025 4.170835 4.171364 16 17 18 19 20 16 H 0.000000 17 H 2.470071 0.000000 18 C 3.881688 3.488634 0.000000 19 H 4.171846 4.171078 1.119248 0.000000 20 H 4.920678 4.184817 1.119865 1.806890 0.000000 21 C 3.324444 2.199387 1.524521 2.183347 2.183058 22 H 4.259853 2.536370 2.183051 2.928185 2.303436 23 H 3.366033 2.511757 2.183339 2.305130 2.928373 21 22 23 21 C 0.000000 22 H 1.119858 0.000000 23 H 1.119294 1.807027 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3102162 0.9082889 0.6737335 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0334948949 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158561369641 A.U. after 10 cycles Convg = 0.6823D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000597687 -0.000078088 0.000552077 2 6 0.000277839 0.000348937 0.002892211 3 1 -0.000201482 -0.000497873 -0.001890439 4 6 -0.000155726 0.000115260 0.000608020 5 6 -0.001831116 0.000072410 -0.001649842 6 1 0.000074445 -0.000524037 0.002134770 7 8 -0.000834892 0.000377738 -0.001063989 8 8 -0.000750921 -0.000298326 -0.001042267 9 8 -0.002141319 -0.000002473 -0.003341256 10 6 -0.001206064 -0.000394872 -0.000335789 11 6 0.003763104 0.000166054 0.000213010 12 6 0.003717082 -0.000031119 0.000255075 13 6 -0.000157116 0.000845858 -0.000009787 14 1 -0.000102369 -0.000097220 -0.000019097 15 1 0.000767547 -0.000073511 0.000284608 16 1 0.000777609 -0.000044974 0.000063997 17 1 -0.000086352 0.000100363 -0.000004133 18 6 -0.000638312 -0.000109546 0.000856291 19 1 -0.000102182 0.000072965 0.000204325 20 1 0.000117347 -0.000035113 0.000114986 21 6 -0.000648217 0.000121493 0.000868950 22 1 0.000130808 0.000035457 0.000118818 23 1 -0.000172026 -0.000069385 0.000189461 ------------------------------------------------------------------- Cartesian Forces: Max 0.003763104 RMS 0.001065363 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000402266 Magnitude of corrector gradient = 0.0077280182 Magnitude of analytic gradient = 0.0088495659 Magnitude of difference = 0.0056675475 Angle between gradients (degrees)= 39.2532 Pt 19 Step number 13 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337585 -1.141406 -0.216633 2 6 0 0.002169 -0.775084 -0.818003 3 1 0 0.086603 -1.191769 -1.856346 4 6 0 -1.337456 1.141463 -0.216702 5 6 0 0.000810 0.774537 -0.819044 6 1 0 0.092541 1.194143 -1.847751 7 8 0 -1.874938 2.208963 0.027300 8 8 0 -1.875134 -2.208807 0.027369 9 8 0 -2.060884 0.000056 0.139181 10 6 0 1.145127 -1.287451 0.073989 11 6 0 0.943122 -0.672250 1.431885 12 6 0 0.943055 0.671885 1.431975 13 6 0 1.145793 1.287622 0.074806 14 1 0 1.139262 -2.405170 0.112187 15 1 0 0.793680 -1.317197 2.302620 16 1 0 0.793099 1.316485 2.302516 17 1 0 1.139280 2.405206 0.112945 18 6 0 2.456504 -0.762169 -0.522443 19 1 0 3.315928 -1.152607 0.078949 20 1 0 2.568910 -1.151433 -1.566403 21 6 0 2.456586 0.762340 -0.522100 22 1 0 2.569334 1.152084 -1.565863 23 1 0 3.315904 1.152490 0.079589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513532 0.000000 3 H 2.172442 1.122012 0.000000 4 C 2.282868 2.414397 3.187530 0.000000 5 C 2.413512 1.549623 2.224796 1.512748 0.000000 6 H 3.187568 2.224051 2.385935 2.169790 1.114774 7 O 3.401944 3.625273 4.354394 1.219828 2.508447 8 O 1.219771 2.508881 2.903646 3.401908 3.624352 9 O 1.397390 2.402755 3.164534 1.397430 2.401791 10 C 2.503927 1.537701 2.203593 3.485304 2.521660 11 C 2.852954 2.440894 3.437439 3.347900 2.836870 12 C 3.347723 2.835734 3.875535 2.852958 2.442427 13 C 3.486012 2.521853 3.316416 2.504569 1.540523 14 H 2.799999 2.194406 2.540779 4.338307 3.503399 15 H 3.304516 3.264761 4.220508 4.115062 3.840415 16 H 4.114263 3.838994 4.907812 3.303992 3.265819 17 H 4.338425 3.503417 4.233729 2.799988 2.196314 18 C 3.825238 2.472100 2.753231 4.255752 2.912021 19 H 4.662904 3.453700 3.765029 5.196552 3.938310 20 H 4.133120 2.699981 2.499508 4.726390 3.295913 21 C 4.255971 2.911253 3.348966 3.825148 2.473693 22 H 4.727000 3.295999 3.426658 4.133202 2.701406 23 H 5.196602 3.937265 4.435289 4.662797 3.455466 6 7 8 9 10 6 H 0.000000 7 O 2.901146 0.000000 8 O 4.355214 4.417770 0.000000 9 O 3.164014 2.219541 2.219477 0.000000 10 C 3.310488 4.620377 3.158014 3.455493 0.000000 11 C 3.868194 4.267987 3.503747 3.338732 1.504380 12 C 3.428226 3.503827 4.267727 3.338610 2.392479 13 C 2.194152 3.158472 4.620960 3.456118 2.575073 14 H 4.229898 5.512063 3.021976 4.003346 1.118387 15 H 4.901429 4.973168 3.618605 3.816301 2.256368 16 H 4.210757 3.618224 4.972268 3.815524 3.445395 17 H 2.531139 3.021813 5.512089 4.003309 3.692867 18 C 3.342442 5.281214 4.599798 4.628771 1.533415 19 H 4.428277 6.184489 5.297674 5.499306 2.174990 20 H 3.422468 5.794819 4.838148 5.066550 2.176360 21 C 2.744542 4.599636 5.281423 4.628812 2.505372 22 H 2.493138 4.838049 5.795453 5.066879 3.266314 23 H 3.755856 5.297520 6.184491 5.499228 3.265825 11 12 13 14 15 11 C 0.000000 12 C 1.344135 0.000000 13 C 2.392455 1.504042 0.000000 14 H 2.187027 3.353894 3.692987 0.000000 15 H 1.093832 2.176415 3.445609 2.470042 0.000000 16 H 2.176138 1.093544 2.255642 4.332216 2.633682 17 H 3.353925 2.186949 1.118253 4.810376 4.332482 18 C 2.473420 2.857759 2.505256 2.199394 3.324759 19 H 2.773334 3.284810 3.265612 2.511552 3.366532 20 H 3.444203 3.867578 3.266162 2.536417 4.260077 21 C 2.857740 2.473331 1.533100 3.488665 3.881852 22 H 3.867719 3.444185 2.176381 4.185094 4.920920 23 H 3.284581 2.773147 2.174320 4.170825 4.171670 16 17 18 19 20 16 H 0.000000 17 H 2.469692 0.000000 18 C 3.881767 3.488704 0.000000 19 H 4.171970 4.170969 1.119252 0.000000 20 H 4.920636 4.184941 1.119828 1.806992 0.000000 21 C 3.324564 2.199451 1.524509 2.183289 2.183051 22 H 4.259859 2.536487 2.183075 2.928209 2.303517 23 H 3.366429 2.511594 2.183330 2.305097 2.928370 21 22 23 21 C 0.000000 22 H 1.119845 0.000000 23 H 1.119230 1.806898 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3102258 0.9083269 0.6737666 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0357264202 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158547886362 A.U. after 10 cycles Convg = 0.6248D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096981 -0.000110894 0.000644804 2 6 -0.001906140 -0.000137896 -0.001878929 3 1 0.000092878 0.000579241 0.002362826 4 6 -0.000610446 0.000078876 0.000588044 5 6 0.000282389 -0.000395144 0.003048449 6 1 -0.000194129 0.000555600 -0.002055644 7 8 -0.000752523 0.000297685 -0.001054466 8 8 -0.000834739 -0.000391013 -0.001079392 9 8 -0.002135242 0.000004883 -0.003379655 10 6 -0.000206870 -0.000921508 -0.000051318 11 6 0.003773002 0.000004080 0.000299816 12 6 0.003818946 -0.000117174 0.000248552 13 6 -0.001210269 0.000459677 -0.000305305 14 1 -0.000093107 -0.000046562 -0.000013856 15 1 0.000771034 0.000083058 0.000013753 16 1 0.000760698 0.000027948 0.000215812 17 1 -0.000103505 0.000053318 -0.000025113 18 6 -0.000685407 -0.000113835 0.000912456 19 1 -0.000149208 0.000059479 0.000202085 20 1 0.000132765 -0.000040507 0.000100993 21 6 -0.000681183 0.000102441 0.000892891 22 1 0.000118109 0.000036984 0.000107558 23 1 -0.000090070 -0.000068736 0.000205639 ------------------------------------------------------------------- Cartesian Forces: Max 0.003818946 RMS 0.001102060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000515682 Magnitude of corrector gradient = 0.0079595961 Magnitude of analytic gradient = 0.0091544016 Magnitude of difference = 0.0061635629 Angle between gradients (degrees)= 41.4864 Pt 19 Step number 14 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337503 -1.141378 -0.216708 2 6 0 0.000838 -0.774589 -0.819149 3 1 0 0.092116 -1.194036 -1.848181 4 6 0 -1.337523 1.141477 -0.216732 5 6 0 0.002148 0.775022 -0.818100 6 1 0 0.087511 1.192132 -1.855566 7 8 0 -1.874906 2.208953 0.027359 8 8 0 -1.875094 -2.208802 0.027419 9 8 0 -2.060804 0.000087 0.139361 10 6 0 1.145833 -1.287671 0.074428 11 6 0 0.942905 -0.672299 1.431830 12 6 0 0.942793 0.671817 1.432032 13 6 0 1.145237 1.287375 0.074379 14 1 0 1.139644 -2.405302 0.112454 15 1 0 0.792986 -1.317202 2.302324 16 1 0 0.793008 1.316599 2.302869 17 1 0 1.139371 2.405118 0.112939 18 6 0 2.456589 -0.762160 -0.522486 19 1 0 3.316079 -1.152679 0.078682 20 1 0 2.568940 -1.151392 -1.566492 21 6 0 2.456596 0.762332 -0.522155 22 1 0 2.569044 1.152029 -1.565943 23 1 0 3.315994 1.152518 0.079345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512820 0.000000 3 H 2.169859 1.114977 0.000000 4 C 2.282855 2.413592 3.187494 0.000000 5 C 2.414317 1.549612 2.224039 1.513490 0.000000 6 H 3.187756 2.224784 2.386184 2.172342 1.121429 7 O 3.401924 3.624433 4.355130 1.219781 2.508843 8 O 1.219835 2.508539 2.901300 3.401906 3.625210 9 O 1.397458 2.401922 3.164066 1.397394 2.402712 10 C 2.504620 1.540373 2.194428 3.486058 2.521771 11 C 2.852713 2.442306 3.428487 3.347818 2.835832 12 C 3.347502 2.836757 3.868444 2.852866 2.441017 13 C 3.485336 2.521852 3.310997 2.504023 1.538076 14 H 2.800377 2.196358 2.531516 4.338705 3.503468 15 H 3.303850 3.265812 4.211067 4.114586 3.839255 16 H 4.114486 3.840261 4.901608 3.304273 3.264846 17 H 4.338341 3.503653 4.230443 2.800085 2.194841 18 C 3.825238 2.473637 2.744944 4.255891 2.911117 19 H 4.662961 3.455413 3.756122 5.196771 3.937307 20 H 4.133076 2.701047 2.493156 4.726475 3.295389 21 C 4.255890 2.912230 3.343125 3.825229 2.472259 22 H 4.726654 3.296246 3.423281 4.133007 2.700066 23 H 5.196599 3.938438 4.428890 4.662939 3.453909 6 7 8 9 10 6 H 0.000000 7 O 2.903518 0.000000 8 O 4.354745 4.417755 0.000000 9 O 3.164801 2.219503 2.219506 0.000000 10 C 3.315773 4.620981 3.158591 3.456163 0.000000 11 C 3.874890 4.267810 3.503474 3.338389 1.504128 12 C 3.436647 3.503615 4.267481 3.338236 2.392469 13 C 2.202850 3.157971 4.620374 3.455435 2.575046 14 H 4.233393 5.512359 3.022332 4.003684 1.118294 15 H 4.907393 4.972613 3.617844 3.815465 2.255858 16 H 4.219693 3.618288 4.972413 3.815523 3.445673 17 H 2.540228 3.021865 5.512039 4.003248 3.692996 18 C 3.347968 5.281259 4.599853 4.628812 1.533150 19 H 4.434310 6.184620 5.297764 5.499402 2.174444 20 H 3.425370 5.794830 4.838193 5.066594 2.176333 21 C 2.752322 4.599630 5.281402 4.628772 2.505299 22 H 2.498698 4.837808 5.795200 5.066608 3.266264 23 H 3.764114 5.297565 6.184542 5.499241 3.265600 11 12 13 14 15 11 C 0.000000 12 C 1.344116 0.000000 13 C 2.392473 1.504366 0.000000 14 H 2.186952 3.353908 3.692877 0.000000 15 H 1.093681 2.176246 3.445525 2.469750 0.000000 16 H 2.176441 1.093863 2.256344 4.332508 2.633801 17 H 3.353888 2.187003 1.118424 4.810420 4.332327 18 C 2.473594 2.857974 2.505292 2.199411 3.324936 19 H 2.773757 3.285244 3.265951 2.511389 3.367143 20 H 3.444337 3.867764 3.266034 2.536540 4.260193 21 C 2.857881 2.473589 1.533358 3.488695 3.881977 22 H 3.867704 3.444292 2.176281 4.185069 4.920871 23 H 3.284923 2.773611 2.174947 4.170813 4.172136 16 17 18 19 20 16 H 0.000000 17 H 2.469946 0.000000 18 C 3.882187 3.488622 0.000000 19 H 4.172557 4.170989 1.119210 0.000000 20 H 4.921065 4.184845 1.119854 1.806880 0.000000 21 C 3.324982 2.199358 1.524492 2.183341 2.183025 22 H 4.260175 2.536305 2.183018 2.928230 2.303421 23 H 3.366963 2.511538 2.183294 2.305197 2.928288 21 22 23 21 C 0.000000 22 H 1.119822 0.000000 23 H 1.119202 1.806905 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3102112 0.9083346 0.6737782 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0352449700 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158544922611 A.U. after 10 cycles Convg = 0.6019D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000595040 -0.000089342 0.000618590 2 6 0.000156038 0.000405457 0.002885369 3 1 -0.000182488 -0.000525544 -0.001930083 4 6 -0.000109202 0.000112916 0.000671350 5 6 -0.001695748 0.000157073 -0.001463616 6 1 0.000056212 -0.000499206 0.002014754 7 8 -0.000832848 0.000375486 -0.001090393 8 8 -0.000738310 -0.000287537 -0.001068948 9 8 -0.002110271 -0.000009467 -0.003413145 10 6 -0.001144726 -0.000495454 -0.000224195 11 6 0.003836013 0.000038733 0.000262635 12 6 0.003808255 0.000024872 0.000307478 13 6 -0.000371464 0.000879553 -0.000088703 14 1 -0.000115772 -0.000030099 -0.000034311 15 1 0.000765600 0.000026218 0.000131686 16 1 0.000774793 -0.000097919 0.000001537 17 1 -0.000111081 0.000012257 -0.000029379 18 6 -0.000716551 -0.000112141 0.000899218 19 1 -0.000092331 0.000066693 0.000218038 20 1 0.000123243 -0.000039822 0.000108541 21 6 -0.000713284 0.000097906 0.000907446 22 1 0.000134754 0.000042997 0.000090425 23 1 -0.000125792 -0.000053626 0.000225704 ------------------------------------------------------------------- Cartesian Forces: Max 0.003836013 RMS 0.001070251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000440572 Magnitude of corrector gradient = 0.0079457507 Magnitude of analytic gradient = 0.0088901689 Magnitude of difference = 0.0054443272 Angle between gradients (degrees)= 37.2019 Pt 19 Step number 15 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337624 -1.141382 -0.216763 2 6 0 0.001971 -0.774993 -0.818300 3 1 0 0.087772 -1.192289 -1.855070 4 6 0 -1.337472 1.141470 -0.216791 5 6 0 0.001101 0.774668 -0.819005 6 1 0 0.091732 1.193858 -1.849201 7 8 0 -1.874900 2.208966 0.027382 8 8 0 -1.875086 -2.208801 0.027451 9 8 0 -2.060808 0.000072 0.139447 10 6 0 1.145490 -1.287507 0.074183 11 6 0 0.942829 -0.672270 1.431933 12 6 0 0.942751 0.671862 1.432039 13 6 0 1.145716 1.287517 0.074674 14 1 0 1.139529 -2.405139 0.112301 15 1 0 0.791960 -1.317001 2.302157 16 1 0 0.791730 1.316351 2.302345 17 1 0 1.139272 2.405044 0.112836 18 6 0 2.456625 -0.762166 -0.522508 19 1 0 3.316293 -1.152687 0.078383 20 1 0 2.568618 -1.151347 -1.566563 21 6 0 2.456667 0.762324 -0.522183 22 1 0 2.569037 1.151953 -1.566066 23 1 0 3.316174 1.152610 0.079153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513475 0.000000 3 H 2.172187 1.120888 0.000000 4 C 2.282853 2.414281 3.187743 0.000000 5 C 2.413738 1.549661 2.224829 1.512938 0.000000 6 H 3.187673 2.224227 2.386158 2.170283 1.115902 7 O 3.401927 3.625167 4.354796 1.219835 2.508578 8 O 1.219790 2.508873 2.903445 3.401911 3.624590 9 O 1.397426 2.402721 3.164842 1.397466 2.402103 10 C 2.504368 1.538451 2.202239 3.485641 2.521899 11 C 2.852847 2.441171 3.435976 3.347793 2.836759 12 C 3.347613 2.835927 3.874421 2.852821 2.442227 13 C 3.485896 2.521806 3.315509 2.504497 1.540072 14 H 2.800295 2.194865 2.539241 4.338464 3.503501 15 H 3.303170 3.264217 4.218291 4.113838 3.839556 16 H 4.113455 3.838733 4.906418 3.303049 3.265171 17 H 4.338294 3.503299 4.233098 2.799916 2.195880 18 C 3.825391 2.472445 2.751762 4.255874 2.911935 19 H 4.663280 3.454188 3.763397 5.196903 3.938336 20 H 4.132891 2.699854 2.497901 4.726143 3.295530 21 C 4.256058 2.911453 3.347949 3.825246 2.473471 22 H 4.726734 3.295770 3.425737 4.132973 2.700878 23 H 5.196904 3.937641 4.434225 4.663059 3.455320 6 7 8 9 10 6 H 0.000000 7 O 2.901663 0.000000 8 O 4.355259 4.417767 0.000000 9 O 3.164376 2.219534 2.219495 0.000000 10 C 3.311644 4.620635 3.158298 3.455788 0.000000 11 C 3.869449 4.267772 3.503448 3.338323 1.504351 12 C 3.429759 3.503556 4.267469 3.338182 2.392488 13 C 2.195666 3.158390 4.620792 3.455938 2.575024 14 H 4.230620 5.512165 3.022192 4.003490 1.118298 15 H 4.901888 4.971839 3.617005 3.814483 2.256041 16 H 4.211928 3.617062 4.971293 3.814144 3.445276 17 H 2.532568 3.021752 5.511915 4.003138 3.692759 18 C 3.343481 5.281299 4.599883 4.628866 1.533329 19 H 4.429407 6.184803 5.297960 5.499618 2.174989 20 H 3.422694 5.794585 4.837933 5.066342 2.176208 21 C 2.745927 4.599703 5.281455 4.628862 2.505323 22 H 2.493785 4.837865 5.795187 5.066663 3.266170 23 H 3.757296 5.297718 6.184734 5.499447 3.265894 11 12 13 14 15 11 C 0.000000 12 C 1.344131 0.000000 13 C 2.392505 1.504216 0.000000 14 H 2.186997 3.353858 3.692853 0.000000 15 H 1.093495 2.176102 3.445336 2.469883 0.000000 16 H 2.176020 1.093438 2.255805 4.332060 2.633352 17 H 3.353873 2.186970 1.118197 4.810183 4.332133 18 C 2.473762 2.858060 2.505257 2.199337 3.325310 19 H 2.774207 3.285584 3.265886 2.511591 3.368149 20 H 3.444370 3.867706 3.265941 2.536311 4.260394 21 C 2.858030 2.473684 1.533186 3.488588 3.882234 22 H 3.867860 3.444406 2.176293 4.184891 4.921066 23 H 3.285265 2.773907 2.174651 4.170907 4.172815 16 17 18 19 20 16 H 0.000000 17 H 2.469815 0.000000 18 C 3.882255 3.488596 0.000000 19 H 4.173197 4.171098 1.119198 0.000000 20 H 4.920906 4.184654 1.119846 1.806894 0.000000 21 C 3.325195 2.199389 1.524490 2.183324 2.182979 22 H 4.260335 2.536372 2.183003 2.928134 2.303300 23 H 3.367820 2.511698 2.183389 2.305297 2.928385 21 22 23 21 C 0.000000 22 H 1.119879 0.000000 23 H 1.119232 1.806920 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3101952 0.9083157 0.6737741 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0337121461 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158545522422 A.U. after 10 cycles Convg = 0.6572D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113563 -0.000100072 0.000683514 2 6 -0.001482704 -0.000096456 -0.001036888 3 1 0.000030806 0.000423324 0.001695756 4 6 -0.000516517 0.000091039 0.000645873 5 6 -0.000115954 -0.000375552 0.002288064 6 1 -0.000152591 0.000369962 -0.001351739 7 8 -0.000750661 0.000282344 -0.001081815 8 8 -0.000815411 -0.000357305 -0.001099449 9 8 -0.002073557 0.000010762 -0.003451316 10 6 -0.000519549 -0.000759687 -0.000161109 11 6 0.003780667 0.000119260 0.000088157 12 6 0.003801871 -0.000126783 0.000071530 13 6 -0.001017130 0.000484935 -0.000194369 14 1 -0.000096068 -0.000081996 -0.000013885 15 1 0.000785524 -0.000059537 0.000214193 16 1 0.000781113 0.000082247 0.000262296 17 1 -0.000095653 0.000102865 -0.000014647 18 6 -0.000720049 -0.000105578 0.000897883 19 1 -0.000130896 0.000055727 0.000232886 20 1 0.000139347 -0.000042693 0.000098526 21 6 -0.000727914 0.000116953 0.000889421 22 1 0.000130125 0.000037208 0.000121461 23 1 -0.000121238 -0.000070969 0.000215658 ------------------------------------------------------------------- Cartesian Forces: Max 0.003801871 RMS 0.001008364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000274005 Magnitude of corrector gradient = 0.0078241124 Magnitude of analytic gradient = 0.0083760968 Magnitude of difference = 0.0041421401 Angle between gradients (degrees)= 29.3755 Pt 19 Step number 16 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337559 -1.141380 -0.216792 2 6 0 0.001156 -0.774730 -0.819013 3 1 0 0.091233 -1.193777 -1.849847 4 6 0 -1.337570 1.141463 -0.216841 5 6 0 0.001869 0.774922 -0.818427 6 1 0 0.088806 1.192731 -1.853932 7 8 0 -1.874889 2.208960 0.027402 8 8 0 -1.875083 -2.208811 0.027464 9 8 0 -2.060799 0.000078 0.139499 10 6 0 1.145791 -1.287585 0.074357 11 6 0 0.942673 -0.672267 1.431867 12 6 0 0.942572 0.671822 1.432043 13 6 0 1.145552 1.287422 0.074560 14 1 0 1.139963 -2.405263 0.112613 15 1 0 0.791403 -1.317219 2.302227 16 1 0 0.791113 1.316532 2.302490 17 1 0 1.139811 2.405157 0.113201 18 6 0 2.456658 -0.762152 -0.522564 19 1 0 3.316523 -1.152821 0.077916 20 1 0 2.568402 -1.151201 -1.566737 21 6 0 2.456683 0.762329 -0.522226 22 1 0 2.568538 1.151853 -1.566172 23 1 0 3.316463 1.152662 0.078518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513030 0.000000 3 H 2.170498 1.116393 0.000000 4 C 2.282843 2.413834 3.187716 0.000000 5 C 2.414176 1.549652 2.224317 1.513392 0.000000 6 H 3.187918 2.224780 2.386513 2.171921 1.119996 7 O 3.401931 3.624689 4.355264 1.219802 2.508808 8 O 1.219837 2.508661 2.901894 3.401903 3.625071 9 O 1.397478 2.402234 3.164494 1.397426 2.402624 10 C 2.504630 1.539909 2.196236 3.485994 2.521816 11 C 2.852648 2.442010 3.430243 3.347740 2.836070 12 C 3.347441 2.836553 3.869889 2.852793 2.441346 13 C 3.485657 2.522020 3.312292 2.504418 1.538861 14 H 2.800719 2.196235 2.533531 4.338891 3.503665 15 H 3.302856 3.265107 4.212505 4.113800 3.839128 16 H 4.113315 3.839426 4.902386 3.302873 3.264410 17 H 4.338685 3.503890 4.231478 2.800583 2.195567 18 C 3.825362 2.473365 2.746492 4.255982 2.911378 19 H 4.663417 3.455299 3.757718 5.197230 3.937836 20 H 4.132673 2.700292 2.493658 4.726007 3.294997 21 C 4.256016 2.912086 3.344291 3.825357 2.472651 22 H 4.726239 3.295667 3.423374 4.132612 2.699813 23 H 5.197091 3.938485 4.430178 4.663409 3.454523 6 7 8 9 10 6 H 0.000000 7 O 2.903143 0.000000 8 O 4.355112 4.417771 0.000000 9 O 3.164962 2.219525 2.219512 0.000000 10 C 3.314737 4.620881 3.158565 3.456087 0.000000 11 C 3.873471 4.267628 3.503293 3.338129 1.504230 12 C 3.434806 3.503412 4.267326 3.337986 2.392465 13 C 2.201081 3.158246 4.620616 3.455742 2.575007 14 H 4.232941 5.512500 3.022640 4.003906 1.118348 15 H 4.905828 4.971708 3.616578 3.814147 2.256075 16 H 4.217156 3.616631 4.971156 3.813789 3.445548 17 H 2.538543 3.022296 5.512317 4.003623 3.692952 18 C 3.346764 5.281314 4.599928 4.628903 1.533222 19 H 4.433035 6.185053 5.298154 5.499868 2.174914 20 H 3.424163 5.794377 4.837828 5.066181 2.176147 21 C 2.750550 4.599712 5.281480 4.628881 2.505294 22 H 2.496707 4.837458 5.794783 5.066227 3.265946 23 H 3.762145 5.297973 6.185002 5.499737 3.265982 11 12 13 14 15 11 C 0.000000 12 C 1.344090 0.000000 13 C 2.392451 1.504302 0.000000 14 H 2.186923 3.353851 3.692885 0.000000 15 H 1.093788 2.176317 3.445588 2.469767 0.000000 16 H 2.176299 1.093740 2.256135 4.332323 2.633751 17 H 3.353846 2.186938 1.118418 4.810421 4.332356 18 C 2.473870 2.858187 2.505256 2.199306 3.325751 19 H 2.774757 3.286126 3.266177 2.511419 3.369097 20 H 3.444416 3.867741 3.265768 2.536400 4.260772 21 C 2.858107 2.473842 1.533278 3.488611 3.882681 22 H 3.867699 3.444342 2.176068 4.184760 4.921284 23 H 3.285848 2.774634 2.175093 4.170988 4.173861 16 17 18 19 20 16 H 0.000000 17 H 2.469753 0.000000 18 C 3.882770 3.488572 0.000000 19 H 4.174222 4.171154 1.119181 0.000000 20 H 4.921319 4.184585 1.119885 1.806813 0.000000 21 C 3.325701 2.199274 1.524481 2.183414 2.182906 22 H 4.260623 2.536204 2.182900 2.928145 2.303054 23 H 3.369020 2.511526 2.183363 2.305483 2.928181 21 22 23 21 C 0.000000 22 H 1.119850 0.000000 23 H 1.119141 1.806765 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3101815 0.9083134 0.6737739 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0315975460 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158543949423 A.U. after 10 cycles Convg = 0.3971D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000463274 -0.000104319 0.000662552 2 6 -0.000267591 0.000308049 0.001948687 3 1 -0.000143548 -0.000284028 -0.001053876 4 6 -0.000163643 0.000107481 0.000689882 5 6 -0.001199198 0.000076290 -0.000420669 6 1 -0.000011964 -0.000293358 0.001157296 7 8 -0.000808408 0.000335586 -0.001102763 8 8 -0.000746287 -0.000279004 -0.001091412 9 8 -0.002062847 -0.000012511 -0.003464171 10 6 -0.000927287 -0.000590500 -0.000133495 11 6 0.003771912 -0.000038088 0.000244836 12 6 0.003758894 0.000005595 0.000228019 13 6 -0.000629594 0.000771399 -0.000164158 14 1 -0.000135723 -0.000010020 -0.000046594 15 1 0.000817460 0.000064912 0.000071008 16 1 0.000819279 -0.000044994 0.000089449 17 1 -0.000135660 -0.000005829 -0.000046802 18 6 -0.000762131 -0.000108077 0.000857521 19 1 -0.000124481 0.000063307 0.000251557 20 1 0.000140412 -0.000043495 0.000111345 21 6 -0.000753121 0.000084062 0.000855422 22 1 0.000146513 0.000047305 0.000087122 23 1 -0.000119712 -0.000049762 0.000269246 ------------------------------------------------------------------- Cartesian Forces: Max 0.003771912 RMS 0.000966476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000145942 Magnitude of corrector gradient = 0.0076209895 Magnitude of analytic gradient = 0.0080281523 Magnitude of difference = 0.0029330966 Angle between gradients (degrees)= 21.4012 Pt 19 Step number 17 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337635 -1.141374 -0.216841 2 6 0 0.001730 -0.774916 -0.818587 3 1 0 0.088920 -1.192828 -1.853611 4 6 0 -1.337511 1.141466 -0.216860 5 6 0 0.001377 0.774778 -0.818873 6 1 0 0.091073 1.193663 -1.850556 7 8 0 -1.874879 2.208963 0.027424 8 8 0 -1.875064 -2.208802 0.027491 9 8 0 -2.060764 0.000075 0.139570 10 6 0 1.145726 -1.287519 0.074327 11 6 0 0.942586 -0.672273 1.431915 12 6 0 0.942495 0.671842 1.432040 13 6 0 1.145722 1.287445 0.074659 14 1 0 1.139863 -2.405109 0.112473 15 1 0 0.790130 -1.316963 2.301805 16 1 0 0.790128 1.316399 2.302199 17 1 0 1.139596 2.404990 0.112994 18 6 0 2.456682 -0.762157 -0.522596 19 1 0 3.316708 -1.152850 0.077651 20 1 0 2.568146 -1.151174 -1.566816 21 6 0 2.456719 0.762318 -0.522271 22 1 0 2.568524 1.151785 -1.566317 23 1 0 3.316595 1.152758 0.078430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513369 0.000000 3 H 2.171802 1.119610 0.000000 4 C 2.282840 2.414159 3.187881 0.000000 5 C 2.413925 1.549694 2.224819 1.513110 0.000000 6 H 3.187888 2.224466 2.386494 2.170839 1.117086 7 O 3.401920 3.625042 4.355110 1.219832 2.508673 8 O 1.219807 2.508830 2.903099 3.401905 3.624791 9 O 1.397444 2.402614 3.164953 1.397465 2.402333 10 C 2.504639 1.539086 2.200625 3.485860 2.521985 11 C 2.852693 2.441415 3.434298 3.347678 2.836526 12 C 3.347470 2.836102 3.873124 2.852691 2.441907 13 C 3.485856 2.521892 3.314635 2.504544 1.539725 14 H 2.800619 2.195392 2.537635 4.338667 3.503603 15 H 3.301786 3.263777 4.215992 4.112712 3.838769 16 H 4.112613 3.838552 4.904964 3.301985 3.264441 17 H 4.338451 3.503482 4.232700 2.800242 2.195793 18 C 3.825458 2.472765 2.750159 4.255956 2.911782 19 H 4.663664 3.454730 3.761647 5.197344 3.938392 20 H 4.132512 2.699613 2.496107 4.725753 3.294998 21 C 4.256107 2.911677 3.346869 3.825338 2.473223 22 H 4.726282 3.295408 3.424644 4.132584 2.700195 23 H 5.197315 3.938134 4.433107 4.663478 3.455241 6 7 8 9 10 6 H 0.000000 7 O 2.902173 0.000000 8 O 4.355401 4.417765 0.000000 9 O 3.164752 2.219531 2.219500 0.000000 10 C 3.312662 4.620784 3.158501 3.455970 0.000000 11 C 3.870583 4.267579 3.503209 3.338011 1.504273 12 C 3.431130 3.503325 4.267260 3.337860 2.392443 13 C 2.197165 3.158395 4.620726 3.455877 2.574963 14 H 4.231383 5.512310 3.022505 4.003705 1.118256 15 H 4.902452 4.970638 3.615403 3.812800 2.255876 16 H 4.212971 3.615735 4.970370 3.812775 3.445323 17 H 2.534214 3.022054 5.512037 4.003326 3.692716 18 C 3.344372 5.281335 4.599934 4.628907 1.533273 19 H 4.430444 6.185216 5.298306 5.500025 2.175158 20 H 3.422669 5.794186 4.837614 5.065958 2.176056 21 C 2.747123 4.599749 5.281489 4.628898 2.505286 22 H 2.494055 4.837506 5.794760 5.066240 3.265926 23 H 3.758544 5.298073 6.185143 5.499855 3.266135 11 12 13 14 15 11 C 0.000000 12 C 1.344115 0.000000 13 C 2.392468 1.504244 0.000000 14 H 2.186907 3.353780 3.692752 0.000000 15 H 1.093425 2.176018 3.445224 2.469727 0.000000 16 H 2.176110 1.093547 2.255930 4.332070 2.633362 17 H 3.353791 2.186900 1.118219 4.810099 4.331969 18 C 2.474000 2.858272 2.505234 2.199230 3.326026 19 H 2.775147 3.286451 3.266225 2.511577 3.370073 20 H 3.444441 3.867721 3.265668 2.536209 4.260875 21 C 2.858232 2.473942 1.533231 3.488495 3.882825 22 H 3.867849 3.444482 2.176136 4.184603 4.921359 23 H 3.286119 2.774868 2.175050 4.171059 4.174440 16 17 18 19 20 16 H 0.000000 17 H 2.469773 0.000000 18 C 3.882945 3.488483 0.000000 19 H 4.174855 4.171246 1.119188 0.000000 20 H 4.921335 4.184354 1.119890 1.806826 0.000000 21 C 3.325983 2.199261 1.524475 2.183428 2.182874 22 H 4.260893 2.536226 2.182897 2.928098 2.302959 23 H 3.369713 2.511694 2.183479 2.305608 2.928329 21 22 23 21 C 0.000000 22 H 1.119918 0.000000 23 H 1.119228 1.806876 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3101847 0.9083166 0.6737808 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0331059870 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158539882206 A.U. after 10 cycles Convg = 0.4694D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174502 -0.000101833 0.000693352 2 6 -0.001059355 -0.000000942 -0.000129780 3 1 -0.000029542 0.000238216 0.000927464 4 6 -0.000388776 0.000104812 0.000678804 5 6 -0.000459945 -0.000280074 0.001496961 6 1 -0.000123580 0.000168171 -0.000622217 7 8 -0.000763821 0.000285868 -0.001098904 8 8 -0.000795140 -0.000328464 -0.001107114 9 8 -0.002054723 0.000010057 -0.003483424 10 6 -0.000703577 -0.000671158 -0.000228166 11 6 0.003727791 0.000134859 0.000052941 12 6 0.003744780 -0.000070926 0.000103209 13 6 -0.000856830 0.000561386 -0.000162300 14 1 -0.000114172 -0.000093677 -0.000023643 15 1 0.000830227 -0.000090051 0.000271307 16 1 0.000831865 0.000039156 0.000206380 17 1 -0.000114099 0.000100780 -0.000024341 18 6 -0.000737940 -0.000105968 0.000859653 19 1 -0.000147637 0.000063257 0.000255148 20 1 0.000148554 -0.000044191 0.000109608 21 6 -0.000745344 0.000116689 0.000856720 22 1 0.000143595 0.000038986 0.000130515 23 1 -0.000157829 -0.000074955 0.000237828 ------------------------------------------------------------------- Cartesian Forces: Max 0.003744780 RMS 0.000938637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000072096 Magnitude of corrector gradient = 0.0075951882 Magnitude of analytic gradient = 0.0077969078 Magnitude of difference = 0.0020152599 Angle between gradients (degrees)= 14.9718 Pt 19 Step number 18 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17003 NET REACTION COORDINATE UP TO THIS POINT = 4.73497 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 18 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337933 -1.141842 -0.213069 2 6 0 -0.001890 -0.773875 -0.814870 3 1 0 0.086309 -1.190495 -1.844880 4 6 0 -1.337852 1.141986 -0.212944 5 6 0 -0.000119 0.774431 -0.813402 6 1 0 0.081976 1.188631 -1.850970 7 8 0 -1.877637 2.209725 0.023441 8 8 0 -1.877729 -2.209563 0.023580 9 8 0 -2.067456 0.000125 0.127061 10 6 0 1.142009 -1.290339 0.073082 11 6 0 0.958748 -0.672414 1.432673 12 6 0 0.958428 0.671899 1.432760 13 6 0 1.141389 1.290023 0.072971 14 1 0 1.132860 -2.408206 0.110010 15 1 0 0.838862 -1.317424 2.310201 16 1 0 0.836787 1.316289 2.309425 17 1 0 1.132666 2.408021 0.110505 18 6 0 2.452843 -0.762582 -0.519236 19 1 0 3.306827 -1.149500 0.092632 20 1 0 2.577037 -1.153642 -1.560717 21 6 0 2.452746 0.762738 -0.519000 22 1 0 2.576646 1.154117 -1.560286 23 1 0 3.306662 1.149529 0.092777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510819 0.000000 3 H 2.166480 1.114572 0.000000 4 C 2.283828 2.411977 3.183067 0.000000 5 C 2.412933 1.548307 2.220889 1.511681 0.000000 6 H 3.182760 2.220803 2.379137 2.168229 1.120200 7 O 3.402972 3.622576 4.348471 1.219554 2.507080 8 O 1.219595 2.506585 2.896047 3.402983 3.623559 9 O 1.397133 2.398514 3.153542 1.397058 2.399563 10 C 2.500809 1.537433 2.191586 3.485359 2.520632 11 C 2.864188 2.446338 3.431021 3.357748 2.838598 12 C 3.357333 2.839773 3.869370 2.863953 2.444293 13 C 3.484655 2.520917 3.308219 2.500060 1.534449 14 H 2.795153 2.194106 2.529760 4.337347 3.502215 15 H 3.337089 3.281521 4.224588 4.141623 3.851837 16 H 4.139419 3.851413 4.909728 3.334934 3.278120 17 H 4.337060 3.502571 4.227022 2.794803 2.192128 18 C 3.821983 2.472497 2.746074 4.253300 2.909633 19 H 4.654816 3.451415 3.758639 5.188192 3.931704 20 H 4.140445 2.711342 2.507156 4.734211 3.304190 21 C 4.253265 2.911006 3.342619 3.821797 2.470497 22 H 4.733957 3.304791 3.432196 4.139900 2.709559 23 H 5.188081 3.933169 4.427290 4.654571 3.449153 6 7 8 9 10 6 H 0.000000 7 O 2.897608 0.000000 8 O 4.347655 4.419288 0.000000 9 O 3.153603 2.220158 2.220231 0.000000 10 C 3.312241 4.622897 3.156935 3.459607 0.000000 11 C 3.874858 4.282259 3.520507 3.363754 1.504627 12 C 3.437740 3.520561 4.281636 3.363347 2.394328 13 C 2.198678 3.156394 4.622187 3.458822 2.580362 14 H 4.229307 5.513245 3.018373 4.005293 1.118514 15 H 4.916150 5.004940 3.661205 3.866358 2.257728 16 H 4.230239 3.659515 5.002531 3.863888 3.448028 17 H 2.537370 3.018083 5.512905 4.004874 3.698562 18 C 3.346903 5.280356 4.598071 4.629527 1.532205 19 H 4.432168 6.178013 5.292270 5.495975 2.169483 20 H 3.434504 5.802233 4.844575 5.074553 2.178828 21 C 2.752468 4.597850 5.280339 4.629384 2.506734 22 H 2.511785 4.843876 5.802105 5.074103 3.271305 23 H 3.765405 5.292048 6.177880 5.495766 3.261758 11 12 13 14 15 11 C 0.000000 12 C 1.344314 0.000000 13 C 2.394432 1.504851 0.000000 14 H 2.189229 3.356656 3.698424 0.000000 15 H 1.095658 2.177523 3.448986 2.473273 0.000000 16 H 2.176811 1.094795 2.257255 4.335544 2.633714 17 H 3.356703 2.189254 1.118663 4.816227 4.336349 18 C 2.459756 2.846278 2.506752 2.201450 3.304315 19 H 2.745323 3.260125 3.262021 2.512125 3.322147 20 H 3.436688 3.861787 3.271317 2.539864 4.246420 21 C 2.846176 2.459797 1.532356 3.491796 3.864721 22 H 3.861556 3.436493 2.178522 4.191008 4.910100 23 H 3.259984 2.745521 2.169916 4.169315 4.134352 16 17 18 19 20 16 H 0.000000 17 H 2.472786 0.000000 18 C 3.864539 3.491728 0.000000 19 H 4.134656 4.169323 1.119543 0.000000 20 H 4.909891 4.191019 1.119391 1.807256 0.000000 21 C 3.304198 2.201328 1.525320 2.181789 2.184751 22 H 4.245948 2.539468 2.184685 2.927790 2.307759 23 H 3.322893 2.512046 2.181682 2.299029 2.927626 21 22 23 21 C 0.000000 22 H 1.119288 0.000000 23 H 1.119397 1.807087 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3102412 0.9073251 0.6726764 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.9749958200 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158958680003 A.U. after 12 cycles Convg = 0.4536D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002318604 0.000177367 -0.001207025 2 6 0.000855038 -0.000074361 0.002940998 3 1 -0.000089922 -0.000837215 -0.002433839 4 6 -0.001821935 -0.000119553 -0.001126899 5 6 -0.001634058 0.000349012 -0.001353856 6 1 0.000186049 0.000018972 0.000988243 7 8 -0.000908020 0.000641206 -0.000269250 8 8 -0.000842707 -0.000570796 -0.000239847 9 8 -0.002789064 -0.000011587 -0.001265645 10 6 -0.000106356 0.000228487 0.001157543 11 6 0.003080302 -0.000655891 0.001659125 12 6 0.003036052 0.000312539 0.001313693 13 6 0.000889710 0.000197805 0.001526516 14 1 0.000001305 0.000206223 0.000045379 15 1 0.000294618 0.000843016 -0.001078757 16 1 0.000308436 -0.000487784 -0.000606563 17 1 0.000013027 -0.000212699 0.000058200 18 6 0.000733897 -0.000035495 0.000112724 19 1 0.000253665 -0.000011480 -0.000137187 20 1 -0.000108977 0.000035857 -0.000014579 21 6 0.000761327 -0.000021799 0.000096017 22 1 -0.000078137 -0.000020056 -0.000090362 23 1 0.000284352 0.000048232 -0.000074630 ------------------------------------------------------------------- Cartesian Forces: Max 0.003080302 RMS 0.001058299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340976 -1.141669 -0.215560 2 6 0 -0.000483 -0.774648 -0.813682 3 1 0 0.083965 -1.190679 -1.850036 4 6 0 -1.340914 1.141764 -0.215710 5 6 0 -0.001610 0.774278 -0.814725 6 1 0 0.084869 1.190832 -1.847959 7 8 0 -1.878304 2.210021 0.023835 8 8 0 -1.878495 -2.209873 0.023884 9 8 0 -2.069734 0.000063 0.127746 10 6 0 1.143421 -1.289243 0.073834 11 6 0 0.960312 -0.672369 1.434402 12 6 0 0.960308 0.671990 1.434642 13 6 0 1.144245 1.289464 0.074816 14 1 0 1.133727 -2.406614 0.110596 15 1 0 0.830450 -1.315207 2.308093 16 1 0 0.831551 1.315166 2.309408 17 1 0 1.134109 2.406715 0.111588 18 6 0 2.454803 -0.762547 -0.519939 19 1 0 3.310836 -1.150643 0.087630 20 1 0 2.574187 -1.152606 -1.562195 21 6 0 2.454915 0.762727 -0.519631 22 1 0 2.574229 1.153259 -1.561719 23 1 0 3.311028 1.150507 0.088029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513068 0.000000 3 H 2.168956 1.119930 0.000000 4 C 2.283433 2.413909 3.184586 0.000000 5 C 2.413245 1.548927 2.222666 1.512481 0.000000 6 H 3.184074 2.222640 2.381512 2.167834 1.117394 7 O 3.402919 3.624347 4.350477 1.219567 2.507293 8 O 1.219557 2.507651 2.898548 3.402920 3.623688 9 O 1.397319 2.401721 3.157199 1.397362 2.400999 10 C 2.505545 1.536559 2.198508 3.487916 2.521657 11 C 2.870287 2.446931 3.438628 3.362974 2.841946 12 C 3.362802 2.840923 3.876418 2.870535 2.448551 13 C 3.488703 2.521981 3.313662 2.506439 1.539378 14 H 2.798324 2.191811 2.534674 4.338353 3.501897 15 H 3.333771 3.275383 4.226439 4.137766 3.848411 16 H 4.139007 3.848804 4.913157 3.335550 3.278250 17 H 4.338675 3.502070 4.229895 2.798743 2.193802 18 C 3.826790 2.472825 2.751968 4.257514 2.912507 19 H 4.661691 3.452329 3.764153 5.194798 3.935971 20 H 4.140296 2.707776 2.507092 4.733410 3.302473 21 C 4.257695 2.911867 3.347711 3.826794 2.474213 22 H 4.733674 3.302352 3.431995 4.140075 2.708612 23 H 5.194938 3.935151 4.432965 4.661856 3.453996 6 7 8 9 10 6 H 0.000000 7 O 2.897656 0.000000 8 O 4.350102 4.419894 0.000000 9 O 3.156526 2.220666 2.220625 0.000000 10 C 3.311284 4.623654 3.159435 3.462598 0.000000 11 C 3.874509 4.284345 3.523110 3.367595 1.505061 12 C 3.436722 3.523299 4.284177 3.367583 2.394110 13 C 2.197514 3.160037 4.624382 3.463383 2.578707 14 H 4.228198 5.513000 3.019885 4.006813 1.118017 15 H 4.910081 4.998241 3.654643 3.859393 2.256222 16 H 4.225718 3.656218 4.999386 3.860907 3.446447 17 H 2.533595 3.020103 5.513289 4.007099 3.696163 18 C 3.346030 5.282771 4.600866 4.633844 1.532872 19 H 4.431238 6.182662 5.296715 5.502388 2.171886 20 H 3.430753 5.800641 4.843535 5.074500 2.177694 21 C 2.750427 4.600739 5.283010 4.633918 2.506551 22 H 2.506045 4.843117 5.800995 5.074500 3.269260 23 H 3.762683 5.296778 6.182832 5.502518 3.263602 11 12 13 14 15 11 C 0.000000 12 C 1.344359 0.000000 13 C 2.393970 1.504737 0.000000 14 H 2.188639 3.355738 3.696265 0.000000 15 H 1.092447 2.174565 3.445331 2.472274 0.000000 16 H 2.175433 1.093375 2.256511 4.333327 2.630373 17 H 3.355712 2.188595 1.117903 4.813329 4.332384 18 C 2.461927 2.848122 2.506400 2.201311 3.307828 19 H 2.750910 3.265183 3.263189 2.513523 3.333145 20 H 3.437269 3.861967 3.269288 2.538836 4.248081 21 C 2.848084 2.461964 1.532538 3.491052 3.866874 22 H 3.861915 3.437228 2.177533 4.188601 4.910146 23 H 3.265189 2.751042 2.171274 4.170642 4.142668 16 17 18 19 20 16 H 0.000000 17 H 2.472536 0.000000 18 C 3.867433 3.491029 0.000000 19 H 4.142869 4.170553 1.119174 0.000000 20 H 4.910803 4.188573 1.119239 1.806814 0.000000 21 C 3.308165 2.201287 1.525274 2.182281 2.183956 22 H 4.248383 2.538711 2.184005 2.927611 2.305865 23 H 3.333083 2.513482 2.182320 2.301150 2.927542 21 22 23 21 C 0.000000 22 H 1.119240 0.000000 23 H 1.119176 1.806806 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3097010 0.9055889 0.6719075 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8206611636 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159032510967 A.U. after 11 cycles Convg = 0.6940D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000299458 0.000280561 -0.000336931 2 6 -0.001404830 0.000126647 -0.000294050 3 1 0.000121128 0.000119298 0.000875816 4 6 -0.000550289 -0.000340507 -0.000381791 5 6 0.000388489 0.000000210 0.002127290 6 1 0.000118257 0.000281040 -0.000547162 7 8 -0.001034223 0.000494412 -0.000549807 8 8 -0.001053534 -0.000506555 -0.000578702 9 8 -0.002178279 -0.000011319 -0.002259341 10 6 0.000074002 0.000141371 0.001160887 11 6 0.002667187 0.000579413 -0.000547360 12 6 0.002748991 -0.000221186 -0.000104359 13 6 -0.001129632 -0.000494626 0.000359327 14 1 0.000101294 -0.000192230 0.000101803 15 1 0.000454940 -0.000556861 0.000671993 16 1 0.000467689 0.000154954 0.000176625 17 1 0.000073387 0.000180434 0.000080398 18 6 -0.000021390 0.000067118 0.000104243 19 1 0.000174713 -0.000060833 0.000090991 20 1 0.000034638 -0.000051924 -0.000168553 21 6 -0.000007330 -0.000083756 0.000110391 22 1 0.000031753 0.000046429 -0.000172262 23 1 0.000222499 0.000047909 0.000080553 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748991 RMS 0.000779158 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000274702 Magnitude of corrector gradient = 0.0061855484 Magnitude of analytic gradient = 0.0064721737 Magnitude of difference = 0.0041850056 Angle between gradients (degrees)= 38.5299 Pt 20 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340736 -1.141561 -0.215963 2 6 0 -0.002006 -0.774028 -0.815112 3 1 0 0.085544 -1.191218 -1.847916 4 6 0 -1.340504 1.141806 -0.215491 5 6 0 0.000171 0.774929 -0.813030 6 1 0 0.085743 1.191570 -1.848054 7 8 0 -1.878415 2.210041 0.023898 8 8 0 -1.878477 -2.209771 0.023959 9 8 0 -2.069400 0.000169 0.127898 10 6 0 1.144626 -1.289491 0.075339 11 6 0 0.959663 -0.672302 1.434028 12 6 0 0.959224 0.671699 1.433939 13 6 0 1.142643 1.288733 0.074089 14 1 0 1.137058 -2.407534 0.113379 15 1 0 0.835419 -1.317621 2.310652 16 1 0 0.832565 1.316015 2.309254 17 1 0 1.135675 2.406975 0.113030 18 6 0 2.454850 -0.762539 -0.520287 19 1 0 3.311679 -1.150736 0.086223 20 1 0 2.573259 -1.152762 -1.562698 21 6 0 2.454714 0.762644 -0.520044 22 1 0 2.573998 1.153110 -1.562433 23 1 0 3.311072 1.150847 0.087446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512038 0.000000 3 H 2.167951 1.117316 0.000000 4 C 2.283368 2.412787 3.184561 0.000000 5 C 2.414012 1.548960 2.223514 1.512964 0.000000 6 H 3.184661 2.222216 2.382789 2.168391 1.119011 7 O 3.402921 3.623467 4.350792 1.219746 2.507803 8 O 1.219754 2.507298 2.898059 3.402914 3.624680 9 O 1.397405 2.400577 3.157061 1.397333 2.401816 10 C 2.506744 1.540575 2.197776 3.488791 2.522065 11 C 2.869583 2.448221 3.435769 3.361945 2.839784 12 C 3.361533 2.841183 3.873545 2.868863 2.445263 13 C 3.486780 2.521087 3.310849 2.504289 1.534998 14 H 2.801895 2.197249 2.536096 4.341000 3.504114 15 H 3.339226 3.281338 4.227527 4.143045 3.851467 16 H 4.140005 3.850514 4.911855 3.335704 3.276327 17 H 4.339696 3.503505 4.230258 2.800007 2.193292 18 C 3.826584 2.474509 2.749541 4.257246 2.911178 19 H 4.662228 3.454681 3.761712 5.195151 3.934836 20 H 4.139224 2.708193 2.504307 4.732605 3.301330 21 C 4.257218 2.912714 3.345712 3.826252 2.471999 22 H 4.733248 3.302748 3.430711 4.139772 2.707252 23 H 5.194855 3.936527 4.431132 4.661440 3.451701 6 7 8 9 10 6 H 0.000000 7 O 2.898173 0.000000 8 O 4.351060 4.419813 0.000000 9 O 3.157288 2.220546 2.220607 0.000000 10 C 3.313056 4.624732 3.160492 3.463517 0.000000 11 C 3.874251 4.283813 3.522377 3.366514 1.503719 12 C 3.435799 3.522344 4.282927 3.365896 2.392997 13 C 2.195703 3.158816 4.622685 3.461288 2.578225 14 H 4.231552 5.515712 3.023335 4.009815 1.118715 15 H 4.914559 5.003852 3.659252 3.865095 2.256774 16 H 4.225688 3.656712 5.000349 3.861498 3.446219 17 H 2.534840 3.021831 5.514290 4.008171 3.696669 18 C 3.345770 5.282949 4.600914 4.633649 1.532689 19 H 4.431082 6.183509 5.297467 5.502939 2.171518 20 H 3.430023 5.800270 4.842799 5.073623 2.177809 21 C 2.749475 4.600743 5.282778 4.633444 2.506406 22 H 2.504889 4.843298 5.800875 5.074213 3.269817 23 H 3.761724 5.296858 6.182977 5.502288 3.263263 11 12 13 14 15 11 C 0.000000 12 C 1.344001 0.000000 13 C 2.393444 1.504515 0.000000 14 H 2.187832 3.355172 3.696480 0.000000 15 H 1.095602 2.177463 3.448142 2.471216 0.000000 16 H 2.176139 1.094241 2.256736 4.333520 2.633638 17 H 3.355289 2.187949 1.118942 4.814509 4.335010 18 C 2.462331 2.848321 2.506569 2.200935 3.308306 19 H 2.752718 3.266749 3.264333 2.511823 3.332837 20 H 3.437281 3.861813 3.269041 2.538968 4.248542 21 C 2.848271 2.462277 1.533393 3.491055 3.868134 22 H 3.862251 3.437659 2.178388 4.189430 4.912022 23 H 3.265927 2.752057 2.172850 4.170022 4.143047 16 17 18 19 20 16 H 0.000000 17 H 2.470925 0.000000 18 C 3.867622 3.491008 0.000000 19 H 4.144000 4.170494 1.119244 0.000000 20 H 4.910895 4.188847 1.119337 1.806712 0.000000 21 C 3.307947 2.201016 1.525183 2.182423 2.184024 22 H 4.248422 2.539317 2.184027 2.927446 2.305872 23 H 3.332673 2.512144 2.182545 2.301583 2.928132 21 22 23 21 C 0.000000 22 H 1.119495 0.000000 23 H 1.119417 1.807038 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098090 0.9057469 0.6719854 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8265226386 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159018598128 A.U. after 11 cycles Convg = 0.3226D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000929188 0.000023328 -0.000223481 2 6 0.001237636 -0.000515717 0.002491662 3 1 0.000061638 -0.000196400 -0.000578228 4 6 -0.000726516 0.000094430 -0.000147488 5 6 -0.002076648 -0.000390713 -0.000514479 6 1 0.000052625 0.000040920 0.000216623 7 8 -0.000858068 0.000196524 -0.000673552 8 8 -0.000839138 -0.000187674 -0.000648724 9 8 -0.002147215 0.000032220 -0.002299960 10 6 -0.001419076 -0.000084088 -0.000521207 11 6 0.002964857 -0.000838495 0.001655136 12 6 0.002846367 0.000386524 0.000944626 13 6 0.001131034 0.000761559 0.001436079 14 1 -0.000166175 0.000358705 -0.000112087 15 1 0.000420795 0.000829120 -0.000980959 16 1 0.000430155 -0.000231905 -0.000280879 17 1 -0.000108192 -0.000332210 -0.000070748 18 6 -0.000002026 0.000077244 0.000172157 19 1 0.000178350 -0.000018316 0.000078066 20 1 -0.000006727 -0.000032214 -0.000113911 21 6 -0.000027701 0.000013039 0.000140515 22 1 -0.000012033 0.000013229 0.000003593 23 1 -0.000004755 0.000000892 0.000027247 ------------------------------------------------------------------- Cartesian Forces: Max 0.002964857 RMS 0.000909428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000288350 Magnitude of corrector gradient = 0.0056910328 Magnitude of analytic gradient = 0.0075542791 Magnitude of difference = 0.0054903714 Angle between gradients (degrees)= 46.3862 Pt 20 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340335 -1.141676 -0.215487 2 6 0 0.000340 -0.775014 -0.813133 3 1 0 0.087094 -1.192046 -1.847509 4 6 0 -1.340424 1.141719 -0.215935 5 6 0 -0.002150 0.774010 -0.815481 6 1 0 0.084804 1.190758 -1.849504 7 8 0 -1.878099 2.209918 0.024052 8 8 0 -1.878333 -2.209804 0.024090 9 8 0 -2.068925 0.000027 0.128369 10 6 0 1.142034 -1.288704 0.073366 11 6 0 0.959423 -0.672255 1.434010 12 6 0 0.959485 0.671978 1.434404 13 6 0 1.144869 1.289609 0.076047 14 1 0 1.132764 -2.406010 0.110112 15 1 0 0.830458 -1.315313 2.307369 16 1 0 0.832000 1.315722 2.309171 17 1 0 1.134403 2.406571 0.112090 18 6 0 2.454704 -0.762467 -0.520255 19 1 0 3.310920 -1.150783 0.088013 20 1 0 2.574547 -1.152645 -1.562917 21 6 0 2.454875 0.762730 -0.519902 22 1 0 2.573419 1.153497 -1.562133 23 1 0 3.311586 1.150537 0.087252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512955 0.000000 3 H 2.168776 1.118649 0.000000 4 C 2.283395 2.414158 3.185326 0.000000 5 C 2.412589 1.549028 2.222257 1.511835 0.000000 6 H 3.184538 2.223838 2.382806 2.168462 1.118232 7 O 3.402903 3.624808 4.351791 1.219728 2.507156 8 O 1.219728 2.507784 2.898555 3.402891 3.623271 9 O 1.397342 2.401869 3.158093 1.397397 2.400305 10 C 2.503440 1.534022 2.193628 3.486152 2.520714 11 C 2.868813 2.445415 3.435042 3.361863 2.841921 12 C 3.361644 2.839924 3.873836 2.869470 2.448905 13 C 3.488893 2.522549 3.313241 2.506752 1.541530 14 H 2.796565 2.189729 2.529706 4.336974 3.501039 15 H 3.332761 3.273920 4.222653 4.137245 3.848467 16 H 4.139051 3.848586 4.911393 3.335546 3.279132 17 H 4.338397 3.502088 4.229294 2.798610 2.194856 18 C 3.826096 2.471809 2.748039 4.256940 2.912740 19 H 4.661155 3.451551 3.760452 5.194512 3.936694 20 H 4.140289 2.707641 2.503990 4.733441 3.303033 21 C 4.257118 2.911251 3.345157 3.826268 2.474766 22 H 4.732732 3.301650 3.429989 4.138908 2.708331 23 H 5.194831 3.934818 4.430389 4.661888 3.455075 6 7 8 9 10 6 H 0.000000 7 O 2.898601 0.000000 8 O 4.350642 4.419722 0.000000 9 O 3.157273 2.220566 2.220485 0.000000 10 C 3.311026 4.622120 3.158080 3.460364 0.000000 11 C 3.875208 4.283274 3.522044 3.365644 1.504895 12 C 3.437768 3.522248 4.283324 3.365785 2.393747 13 C 2.200284 3.160381 4.624753 3.463269 2.578316 14 H 4.227889 5.511759 3.018708 4.005017 1.117948 15 H 4.910802 4.997706 3.653905 3.858054 2.255783 16 H 4.227114 3.655953 4.999683 3.860352 3.446445 17 H 2.535292 3.020197 5.513187 4.006623 3.695486 18 C 3.346404 5.282474 4.600686 4.633070 1.533758 19 H 4.432223 6.182582 5.296598 5.501702 2.173316 20 H 3.431106 5.800979 4.843998 5.074538 2.178997 21 C 2.751051 4.600533 5.282857 4.633222 2.506771 22 H 2.505429 4.842316 5.800517 5.073426 3.269261 23 H 3.763610 5.297085 6.183134 5.502297 3.264514 11 12 13 14 15 11 C 0.000000 12 C 1.344233 0.000000 13 C 2.393191 1.503652 0.000000 14 H 2.188301 3.355262 3.695795 0.000000 15 H 1.092205 2.174406 3.444310 2.471628 0.000000 16 H 2.175821 1.093561 2.255086 4.333314 2.631036 17 H 3.355184 2.188132 1.117592 4.812581 4.331749 18 C 2.462348 2.848510 2.506444 2.201391 3.307457 19 H 2.751406 3.265651 3.263040 2.514050 3.332462 20 H 3.438164 3.862850 3.270288 2.539427 4.248226 21 C 2.848391 2.462467 1.532603 3.490818 3.866582 22 H 3.862024 3.437424 2.177824 4.188315 4.909785 23 H 3.266344 2.752494 2.171205 4.170949 4.143107 16 17 18 19 20 16 H 0.000000 17 H 2.471551 0.000000 18 C 3.867517 3.490825 0.000000 19 H 4.142732 4.170440 1.119769 0.000000 20 H 4.911453 4.188995 1.119708 1.807711 0.000000 21 C 3.308048 2.201199 1.525197 2.182637 2.184231 22 H 4.248041 2.538501 2.184153 2.928583 2.306142 23 H 3.333551 2.513636 2.182406 2.301321 2.927616 21 22 23 21 C 0.000000 22 H 1.119373 0.000000 23 H 1.119368 1.807033 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098151 0.9058950 0.6720902 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8501699509 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159002082863 A.U. after 11 cycles Convg = 0.3550D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000793914 -0.000078000 -0.000147779 2 6 -0.002472882 0.000908997 -0.000634766 3 1 -0.000069821 -0.000079736 -0.000067594 4 6 -0.000954039 -0.000078634 -0.000262305 5 6 0.001620077 0.000580588 0.002260599 6 1 0.000120770 0.000050650 0.000063554 7 8 -0.000866213 0.000255324 -0.000627583 8 8 -0.000874862 -0.000243651 -0.000676413 9 8 -0.002182121 -0.000068240 -0.002300297 10 6 0.001760755 -0.000240882 0.001802184 11 6 0.002754786 0.000499894 -0.000386252 12 6 0.002948296 -0.000081597 0.000498287 13 6 -0.001951053 -0.000696712 -0.001235289 14 1 0.000136503 -0.000330714 0.000147321 15 1 0.000383965 -0.000640063 0.000820309 16 1 0.000400530 0.000015161 0.000170461 17 1 0.000073384 0.000329919 0.000106627 18 6 -0.000021235 -0.000177384 0.000231006 19 1 -0.000190006 0.000048775 -0.000126300 20 1 -0.000028057 0.000030421 0.000172749 21 6 0.000050669 -0.000020328 0.000264526 22 1 -0.000001242 0.000015922 -0.000076090 23 1 0.000155710 0.000000290 0.000003044 ------------------------------------------------------------------- Cartesian Forces: Max 0.002948296 RMS 0.000938509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000506211 Magnitude of corrector gradient = 0.0063964910 Magnitude of analytic gradient = 0.0077958390 Magnitude of difference = 0.0071511082 Angle between gradients (degrees)= 59.5440 Pt 20 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340330 -1.141533 -0.215936 2 6 0 -0.002766 -0.773691 -0.816331 3 1 0 0.084030 -1.190705 -1.850445 4 6 0 -1.339984 1.141813 -0.215249 5 6 0 0.000954 0.775247 -0.812855 6 1 0 0.087288 1.192425 -1.846987 7 8 0 -1.877966 2.209958 0.024182 8 8 0 -1.877998 -2.209678 0.024263 9 8 0 -2.068394 0.000198 0.128898 10 6 0 1.145331 -1.289821 0.076137 11 6 0 0.958649 -0.672429 1.433690 12 6 0 0.958297 0.671740 1.433589 13 6 0 1.141319 1.288391 0.073201 14 1 0 1.136488 -2.407544 0.113077 15 1 0 0.835232 -1.317508 2.310184 16 1 0 0.833601 1.315877 2.309416 17 1 0 1.134570 2.406751 0.112328 18 6 0 2.454779 -0.762561 -0.520186 19 1 0 3.311626 -1.150517 0.086146 20 1 0 2.572807 -1.152971 -1.562379 21 6 0 2.454573 0.762589 -0.520026 22 1 0 2.574392 1.153132 -1.562467 23 1 0 3.310712 1.150726 0.088181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511575 0.000000 3 H 2.168603 1.118403 0.000000 4 C 2.283346 2.412179 3.184701 0.000000 5 C 2.414415 1.548947 2.224513 1.513149 0.000000 6 H 3.185244 2.221705 2.383134 2.168464 1.118445 7 O 3.402822 3.622844 4.350650 1.219707 2.507861 8 O 1.219720 2.507020 2.898688 3.402839 3.625053 9 O 1.397333 2.399830 3.157369 1.397248 2.402042 10 C 2.507151 1.543054 2.201795 3.489204 2.522779 11 C 2.868210 2.448912 3.437893 3.360683 2.838998 12 C 3.360443 2.841664 3.875296 2.867356 2.444122 13 C 3.485213 2.520393 3.311221 2.502310 1.532594 14 H 2.801010 2.197993 2.538460 4.340350 3.503847 15 H 3.338461 3.282236 4.229801 4.142178 3.850846 16 H 4.140319 3.851766 4.914188 3.335972 3.276303 17 H 4.338572 3.503021 4.230579 2.798356 2.191542 18 C 3.826100 2.475350 2.751972 4.256743 2.910630 19 H 4.661762 3.455670 3.764222 5.194525 3.934122 20 H 4.138318 2.708139 2.505676 4.731884 3.300642 21 C 4.256693 2.913154 3.347364 3.825619 2.471063 22 H 4.733253 3.303197 3.431968 4.139743 2.706898 23 H 5.194143 3.937088 4.433062 4.660593 3.450702 6 7 8 9 10 6 H 0.000000 7 O 2.898081 0.000000 8 O 4.351808 4.419636 0.000000 9 O 3.157926 2.220420 2.220530 0.000000 10 C 3.313519 4.625092 3.160593 3.463375 0.000000 11 C 3.872956 4.282668 3.520822 3.364209 1.502989 12 C 3.433940 3.520927 4.281745 3.363636 2.392777 13 C 2.192558 3.157177 4.621164 3.459018 2.578217 14 H 4.231128 5.515084 3.022278 4.008583 1.118368 15 H 4.913375 5.003025 3.658281 3.863341 2.255636 16 H 4.224679 3.657085 5.000423 3.860990 3.445921 17 H 2.531858 3.020243 5.513143 4.006339 3.696766 18 C 3.344755 5.282507 4.600384 4.632733 1.532403 19 H 4.429755 6.182919 5.296966 5.501871 2.170792 20 H 3.429240 5.799642 4.841872 5.072570 2.177418 21 C 2.747657 4.600210 5.282215 4.632448 2.506374 22 H 2.503633 4.843328 5.800861 5.073997 3.270361 23 H 3.759930 5.296078 6.182161 5.500923 3.262712 11 12 13 14 15 11 C 0.000000 12 C 1.344169 0.000000 13 C 2.393556 1.504796 0.000000 14 H 2.187754 3.355219 3.696153 0.000000 15 H 1.095262 2.177308 3.447969 2.471075 0.000000 16 H 2.176210 1.094319 2.257455 4.333533 2.633385 17 H 3.355338 2.187936 1.119065 4.814295 4.334775 18 C 2.462552 2.848494 2.506729 2.201110 3.307853 19 H 2.753351 3.267167 3.264762 2.512382 3.332680 20 H 3.436984 3.861611 3.268720 2.538526 4.247703 21 C 2.848521 2.462459 1.533956 3.491118 3.867706 22 H 3.862675 3.438002 2.178854 4.189681 4.911839 23 H 3.265959 2.751982 2.173808 4.170030 4.142158 16 17 18 19 20 16 H 0.000000 17 H 2.471393 0.000000 18 C 3.867140 3.491070 0.000000 19 H 4.143263 4.170661 1.119077 0.000000 20 H 4.910279 4.188651 1.119159 1.806514 0.000000 21 C 3.307479 2.201261 1.525150 2.182191 2.183999 22 H 4.248331 2.539604 2.184156 2.927155 2.306104 23 H 3.331251 2.512723 2.182520 2.301244 2.928459 21 22 23 21 C 0.000000 22 H 1.119627 0.000000 23 H 1.119616 1.807432 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098448 0.9061207 0.6722047 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8561148110 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158969418987 A.U. after 11 cycles Convg = 0.4864D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000977566 0.000078343 -0.000303478 2 6 0.002541491 -0.001162262 0.002673751 3 1 0.000139112 0.000044208 0.000234531 4 6 -0.000775179 0.000126021 -0.000141334 5 6 -0.003275297 -0.000997027 -0.001090920 6 1 -0.000050277 0.000152934 -0.000246217 7 8 -0.000905295 0.000292696 -0.000670101 8 8 -0.000876602 -0.000283912 -0.000617441 9 8 -0.002317897 0.000090167 -0.002254503 10 6 -0.002682440 0.000294579 -0.001946241 11 6 0.003168211 -0.000426396 0.001796788 12 6 0.002979903 0.000240105 0.000956979 13 6 0.002507389 0.001104712 0.002402453 14 1 -0.000094369 0.000204295 -0.000054907 15 1 0.000339355 0.000709618 -0.000750613 16 1 0.000343283 -0.000241707 -0.000389865 17 1 -0.000070429 -0.000334428 -0.000053028 18 6 -0.000019522 0.000120525 0.000281730 19 1 0.000317043 -0.000054782 0.000121273 20 1 0.000006381 -0.000058788 -0.000227071 21 6 -0.000118859 0.000126655 0.000213863 22 1 -0.000015543 -0.000014828 0.000111395 23 1 -0.000162892 -0.000010726 -0.000047045 ------------------------------------------------------------------- Cartesian Forces: Max 0.003275297 RMS 0.001157781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000948181 Magnitude of corrector gradient = 0.0069107911 Magnitude of analytic gradient = 0.0096172525 Magnitude of difference = 0.0098424827 Angle between gradients (degrees)= 70.9545 Pt 20 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339958 -1.141642 -0.215382 2 6 0 0.000748 -0.775097 -0.813361 3 1 0 0.087799 -1.192440 -1.846812 4 6 0 -1.340047 1.141715 -0.215766 5 6 0 -0.002314 0.773930 -0.816070 6 1 0 0.084174 1.190884 -1.850498 7 8 0 -1.877751 2.209868 0.024328 8 8 0 -1.877964 -2.209709 0.024352 9 8 0 -2.068101 0.000038 0.129312 10 6 0 1.141493 -1.288551 0.072843 11 6 0 0.958366 -0.672238 1.433669 12 6 0 0.958221 0.671940 1.433936 13 6 0 1.145148 1.289666 0.076236 14 1 0 1.134232 -2.406572 0.111248 15 1 0 0.834015 -1.316145 2.308900 16 1 0 0.832647 1.315764 2.308792 17 1 0 1.134887 2.406761 0.112455 18 6 0 2.454636 -0.762432 -0.520316 19 1 0 3.310765 -1.150691 0.088086 20 1 0 2.574563 -1.152754 -1.562903 21 6 0 2.454814 0.762705 -0.519881 22 1 0 2.573538 1.153632 -1.561921 23 1 0 3.311239 1.150467 0.087548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513085 0.000000 3 H 2.168556 1.117933 0.000000 4 C 2.283357 2.414336 3.185488 0.000000 5 C 2.412371 1.549033 2.221972 1.511675 0.000000 6 H 3.184719 2.224342 2.383329 2.168680 1.118647 7 O 3.402837 3.624982 4.352039 1.219721 2.507080 8 O 1.219709 2.507874 2.898330 3.402802 3.623048 9 O 1.397297 2.402000 3.158318 1.397343 2.400028 10 C 2.502451 1.533067 2.191936 3.485331 2.520375 11 C 2.867403 2.444740 3.433664 3.360619 2.841766 12 C 3.360202 2.839193 3.872577 2.867793 2.448583 13 C 3.488846 2.522752 3.313147 2.506660 1.542356 14 H 2.797919 2.191209 2.530441 4.338126 3.502463 15 H 3.335957 3.276520 4.223989 4.140237 3.851402 16 H 4.138902 3.848583 4.910695 3.335308 3.279559 17 H 4.338606 3.502518 4.229582 2.798815 2.195797 18 C 3.825667 2.471356 2.747073 4.256542 2.912813 19 H 4.660622 3.451071 3.759399 5.193987 3.936769 20 H 4.139978 2.707206 2.503233 4.733238 3.303054 21 C 4.256707 2.910912 3.344562 3.825847 2.474941 22 H 4.732536 3.301452 3.429885 4.138650 2.708409 23 H 5.194147 3.934309 4.429619 4.661173 3.455132 6 7 8 9 10 6 H 0.000000 7 O 2.898698 0.000000 8 O 4.350756 4.419577 0.000000 9 O 3.157539 2.220496 2.220395 0.000000 10 C 3.311308 4.621377 3.157215 3.459068 0.000000 11 C 3.875717 4.282094 3.520619 3.363451 1.505066 12 C 3.438134 3.520646 4.281913 3.363349 2.393676 13 C 2.201755 3.160282 4.624664 3.462791 2.578222 14 H 4.229983 5.512813 3.019873 4.005875 1.118704 15 H 4.914066 5.000571 3.656836 3.860728 2.257267 16 H 4.227942 3.655742 4.999504 3.859482 3.446347 17 H 2.536836 3.020351 5.513332 4.006461 3.695530 18 C 3.347225 5.282119 4.600293 4.632335 1.533943 19 H 4.433054 6.182080 5.296082 5.500734 2.173701 20 H 3.431820 5.800830 4.843711 5.074136 2.178944 21 C 2.752056 4.600170 5.282462 4.632481 2.506748 22 H 2.506311 4.842086 5.800361 5.073052 3.269168 23 H 3.764519 5.296408 6.182443 5.501139 3.264478 11 12 13 14 15 11 C 0.000000 12 C 1.344178 0.000000 13 C 2.393027 1.503288 0.000000 14 H 2.188068 3.355253 3.696420 0.000000 15 H 1.093668 2.175655 3.445554 2.471606 0.000000 16 H 2.175729 1.093458 2.254472 4.333121 2.631909 17 H 3.355145 2.187950 1.117730 4.813333 4.333005 18 C 2.462725 2.848822 2.506340 2.201257 3.307185 19 H 2.751961 3.266153 3.262725 2.512980 3.330717 20 H 3.438376 3.863044 3.270385 2.539566 4.248183 21 C 2.848644 2.462810 1.532407 3.490928 3.866602 22 H 3.862142 3.437504 2.177697 4.188812 4.910091 23 H 3.266543 2.752897 2.170589 4.170425 4.141886 16 17 18 19 20 16 H 0.000000 17 H 2.470935 0.000000 18 C 3.866989 3.490835 0.000000 19 H 4.141980 4.170192 1.119756 0.000000 20 H 4.910995 4.189229 1.119696 1.807695 0.000000 21 C 3.307370 2.201132 1.525137 2.182512 2.184311 22 H 4.247283 2.538422 2.184120 2.928469 2.306386 23 H 3.332366 2.513047 2.182304 2.301158 2.927713 21 22 23 21 C 0.000000 22 H 1.119270 0.000000 23 H 1.119282 1.806921 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098514 0.9061941 0.6722609 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8684186058 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158969890909 A.U. after 11 cycles Convg = 0.3671D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000802208 -0.000086823 -0.000122691 2 6 -0.002956263 0.001051214 -0.000575923 3 1 -0.000098908 -0.000206610 -0.000543287 4 6 -0.000987906 -0.000086016 -0.000287114 5 6 0.002056829 0.000894973 0.002238488 6 1 0.000150616 -0.000060696 0.000364712 7 8 -0.000871161 0.000291954 -0.000620314 8 8 -0.000894762 -0.000291957 -0.000687631 9 8 -0.002271343 -0.000095641 -0.002301761 10 6 0.002320456 -0.000781378 0.002415660 11 6 0.003059440 -0.000094321 0.000340348 12 6 0.003225071 -0.000156073 0.000744673 13 6 -0.002534451 -0.000638258 -0.001789725 14 1 -0.000026048 0.000126749 -0.000008904 15 1 0.000280010 -0.000033969 -0.000050563 16 1 0.000290979 0.000044906 0.000248024 17 1 0.000046876 0.000226211 0.000074547 18 6 -0.000089254 -0.000177038 0.000273741 19 1 -0.000211249 0.000032680 -0.000114721 20 1 -0.000018009 0.000040296 0.000164722 21 6 0.000088169 -0.000044690 0.000355578 22 1 -0.000006545 0.000035066 -0.000136046 23 1 0.000249663 0.000009421 0.000018188 ------------------------------------------------------------------- Cartesian Forces: Max 0.003225071 RMS 0.001067081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000928018 Magnitude of corrector gradient = 0.0074139220 Magnitude of analytic gradient = 0.0088638403 Magnitude of difference = 0.0092936162 Angle between gradients (degrees)= 68.9712 Pt 20 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340132 -1.141576 -0.215824 2 6 0 -0.002379 -0.773908 -0.816243 3 1 0 0.084787 -1.191155 -1.850190 4 6 0 -1.339887 1.141773 -0.215420 5 6 0 0.000793 0.775088 -0.813455 6 1 0 0.087252 1.192218 -1.847548 7 8 0 -1.877771 2.209885 0.024350 8 8 0 -1.877866 -2.209688 0.024443 9 8 0 -2.068035 0.000158 0.129509 10 6 0 1.145113 -1.289665 0.075787 11 6 0 0.958108 -0.672402 1.433717 12 6 0 0.957937 0.671781 1.433769 13 6 0 1.141680 1.288499 0.073312 14 1 0 1.134151 -2.406575 0.111119 15 1 0 0.831949 -1.316109 2.308003 16 1 0 0.833642 1.315879 2.309615 17 1 0 1.134215 2.406602 0.111940 18 6 0 2.454902 -0.762531 -0.520133 19 1 0 3.311389 -1.150499 0.087137 20 1 0 2.573670 -1.153017 -1.562376 21 6 0 2.454740 0.762616 -0.519992 22 1 0 2.574449 1.153334 -1.562359 23 1 0 3.310895 1.150586 0.088261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511709 0.000000 3 H 2.168871 1.118365 0.000000 4 C 2.283349 2.412416 3.185078 0.000000 5 C 2.414300 1.549002 2.224407 1.513118 0.000000 6 H 3.185364 2.221998 2.383376 2.168666 1.118400 7 O 3.402798 3.623080 4.351161 1.219702 2.507900 8 O 1.219733 2.507123 2.898907 3.402829 3.624958 9 O 1.397374 2.400117 3.158018 1.397305 2.402031 10 C 2.506673 1.542226 2.200768 3.488828 2.522583 11 C 2.867580 2.448501 3.437417 3.360306 2.839271 12 C 3.360141 2.841615 3.875217 2.867178 2.444753 13 C 3.485435 2.520655 3.311430 2.502613 1.533484 14 H 2.798069 2.194835 2.534786 4.338002 3.501760 15 H 3.334381 3.278871 4.226633 4.138323 3.848042 16 H 4.140317 3.851899 4.914263 3.336217 3.277142 17 H 4.338132 3.502715 4.230261 2.797881 2.191538 18 C 3.826038 2.475084 2.751403 4.256718 2.910835 19 H 4.661386 3.455282 3.763755 5.194268 3.934336 20 H 4.138983 2.708591 2.505759 4.732471 3.301237 21 C 4.256702 2.913091 3.347136 3.825665 2.471463 22 H 4.733256 3.303179 3.431893 4.139614 2.706960 23 H 5.194086 3.936951 4.432732 4.660694 3.451212 6 7 8 9 10 6 H 0.000000 7 O 2.898441 0.000000 8 O 4.351896 4.419573 0.000000 9 O 3.158327 2.220395 2.220500 0.000000 10 C 3.313311 4.624643 3.160297 3.462781 0.000000 11 C 3.873228 4.282067 3.520234 3.363159 1.503316 12 C 3.434529 3.520436 4.281453 3.362839 2.392994 13 C 2.193352 3.157283 4.621402 3.459084 2.578168 14 H 4.228911 5.512795 3.019688 4.005833 1.117523 15 H 4.910690 4.999028 3.654616 3.858536 2.254231 16 H 4.225446 3.656972 5.000390 3.860533 3.446137 17 H 2.531887 3.019673 5.512750 4.005707 3.696460 18 C 3.344972 5.282402 4.600403 4.632569 1.532494 19 H 4.430168 6.182516 5.296619 5.501274 2.170771 20 H 3.429828 5.800184 4.842594 5.073235 2.177849 21 C 2.748083 4.600168 5.282279 4.632353 2.506378 22 H 2.503795 4.843161 5.800945 5.073943 3.270285 23 H 3.760447 5.296079 6.182132 5.500735 3.262758 11 12 13 14 15 11 C 0.000000 12 C 1.344183 0.000000 13 C 2.393644 1.504974 0.000000 14 H 2.188062 3.355106 3.695276 0.000000 15 H 1.093001 2.175285 3.445832 2.471182 0.000000 16 H 2.176223 1.094265 2.257584 4.333631 2.631989 17 H 3.355350 2.188129 1.118795 4.813178 4.332740 18 C 2.462935 2.848840 2.506682 2.201306 3.307382 19 H 2.753142 3.266934 3.264436 2.513697 3.332761 20 H 3.437675 3.862301 3.269109 2.538545 4.247355 21 C 2.848888 2.462895 1.533848 3.490849 3.866795 22 H 3.862944 3.438282 2.178650 4.189026 4.910616 23 H 3.266366 2.752464 2.173646 4.170388 4.142103 16 17 18 19 20 16 H 0.000000 17 H 2.471800 0.000000 18 C 3.867266 3.491008 0.000000 19 H 4.142663 4.170572 1.119315 0.000000 20 H 4.910749 4.188825 1.119311 1.806968 0.000000 21 C 3.307678 2.201321 1.525147 2.182307 2.184115 22 H 4.248413 2.539337 2.184276 2.927723 2.306351 23 H 3.331444 2.513180 2.182403 2.301086 2.928258 21 22 23 21 C 0.000000 22 H 1.119606 0.000000 23 H 1.119596 1.807458 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098530 0.9062017 0.6722703 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8681495304 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158967304948 A.U. after 11 cycles Convg = 0.2710D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000994615 0.000078054 -0.000267237 2 6 0.002042481 -0.000756722 0.002346451 3 1 0.000082278 0.000035890 0.000168759 4 6 -0.000749751 0.000062569 -0.000110964 5 6 -0.002876799 -0.000886827 -0.000718983 6 1 -0.000039175 0.000143151 -0.000215536 7 8 -0.000903992 0.000307213 -0.000689911 8 8 -0.000857070 -0.000269580 -0.000636998 9 8 -0.002241536 0.000070638 -0.002336889 10 6 -0.002467116 0.000716058 -0.001730228 11 6 0.003196202 0.000343763 0.000517217 12 6 0.003126716 0.000328806 0.000653408 13 6 0.002044393 0.000797105 0.002188208 14 1 0.000127352 -0.000368311 0.000138720 15 1 0.000280931 -0.000245095 0.000496018 16 1 0.000299898 -0.000222184 -0.000374403 17 1 -0.000025002 -0.000196022 -0.000013401 18 6 0.000050026 0.000012403 0.000366297 19 1 0.000217475 -0.000009944 0.000010984 20 1 -0.000016213 -0.000032937 -0.000106170 21 6 -0.000153652 0.000116263 0.000266874 22 1 -0.000002861 -0.000027127 0.000095459 23 1 -0.000139968 0.000002840 -0.000047673 ------------------------------------------------------------------- Cartesian Forces: Max 0.003196202 RMS 0.001049443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000762287 Magnitude of corrector gradient = 0.0070502737 Magnitude of analytic gradient = 0.0087173252 Magnitude of difference = 0.0084994363 Angle between gradients (degrees)= 64.2210 Pt 20 Step number 7 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340064 -1.141612 -0.215617 2 6 0 0.000372 -0.774875 -0.813962 3 1 0 0.087086 -1.192187 -1.847976 4 6 0 -1.340066 1.141728 -0.215810 5 6 0 -0.001800 0.774179 -0.815796 6 1 0 0.085086 1.191402 -1.849911 7 8 0 -1.877746 2.209889 0.024402 8 8 0 -1.877921 -2.209694 0.024429 9 8 0 -2.068093 0.000061 0.129580 10 6 0 1.142156 -1.288689 0.073275 11 6 0 0.957824 -0.672243 1.433650 12 6 0 0.957675 0.671939 1.433888 13 6 0 1.144812 1.289440 0.075838 14 1 0 1.136199 -2.407260 0.112671 15 1 0 0.834121 -1.317193 2.310032 16 1 0 0.830119 1.315435 2.308015 17 1 0 1.135276 2.406741 0.112594 18 6 0 2.454755 -0.762448 -0.520398 19 1 0 3.311371 -1.150804 0.086625 20 1 0 2.573534 -1.152597 -1.563008 21 6 0 2.454904 0.762665 -0.519988 22 1 0 2.573186 1.153316 -1.562256 23 1 0 3.311614 1.150681 0.086790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513037 0.000000 3 H 2.168850 1.118416 0.000000 4 C 2.283340 2.414110 3.185575 0.000000 5 C 2.412761 1.549056 2.222586 1.511963 0.000000 6 H 3.185109 2.224098 2.383590 2.168827 1.118489 7 O 3.402832 3.624775 4.352066 1.219741 2.507263 8 O 1.219718 2.507906 2.898702 3.402798 3.623438 9 O 1.397356 2.401946 3.158636 1.397398 2.400533 10 C 2.503299 1.534557 2.194012 3.485961 2.520814 11 C 2.867173 2.445201 3.434763 3.360284 2.841306 12 C 3.359976 2.839459 3.873437 2.867371 2.447881 13 C 3.488491 2.522475 3.313354 2.506292 1.541176 14 H 2.800271 2.193954 2.534004 4.339943 3.504090 15 H 3.337187 3.278504 4.226431 4.141650 3.852713 16 H 4.137088 3.847677 4.910451 3.333103 3.277689 17 H 4.338875 3.502740 4.230226 2.799183 2.195474 18 C 3.825873 2.471908 2.748271 4.256681 2.912584 19 H 4.661253 3.451824 3.760373 5.194520 3.936626 20 H 4.139062 2.706457 2.503038 4.732351 3.301991 21 C 4.256841 2.911216 3.345379 3.825966 2.474476 22 H 4.732193 3.301096 3.429826 4.138429 2.707674 23 H 5.194628 3.934900 4.430567 4.661521 3.454725 6 7 8 9 10 6 H 0.000000 7 O 2.898805 0.000000 8 O 4.351322 4.419583 0.000000 9 O 3.158141 2.220503 2.220414 0.000000 10 C 3.311630 4.621931 3.157768 3.459732 0.000000 11 C 3.875128 4.281720 3.520100 3.362851 1.504860 12 C 3.437235 3.520164 4.281470 3.362723 2.393608 13 C 2.200259 3.160021 4.624229 3.462390 2.578132 14 H 4.231659 5.514501 3.021876 4.007863 1.119281 15 H 4.915204 5.001863 3.657282 3.861654 2.258048 16 H 4.225968 3.653419 4.997478 3.856867 3.445707 17 H 2.536015 3.020734 5.513492 4.006740 3.695645 18 C 3.346710 5.282250 4.600373 4.632499 1.533718 19 H 4.432270 6.182642 5.296590 5.501360 2.173634 20 H 3.430601 5.800007 4.842815 5.073281 2.178253 21 C 2.751100 4.600291 5.282488 4.632603 2.506656 22 H 2.504963 4.841965 5.799979 5.072847 3.268974 23 H 3.763370 5.296723 6.182821 5.501545 3.264545 11 12 13 14 15 11 C 0.000000 12 C 1.344182 0.000000 13 C 2.393077 1.503538 0.000000 14 H 2.187941 3.355436 3.696894 0.000000 15 H 1.095129 2.177048 3.447127 2.471415 0.000000 16 H 2.175245 1.092912 2.254401 4.332630 2.632632 17 H 3.355118 2.187898 1.117946 4.814001 4.334410 18 C 2.463177 2.849202 2.506331 2.201084 3.308403 19 H 2.753666 3.267628 3.263263 2.512117 3.332865 20 H 3.438200 3.862812 3.269650 2.539293 4.248893 21 C 2.849019 2.463241 1.532593 3.491084 3.868043 22 H 3.862319 3.437801 2.177644 4.189035 4.911453 23 H 3.267631 2.754069 2.171268 4.170377 4.143812 16 17 18 19 20 16 H 0.000000 17 H 2.470616 0.000000 18 C 3.867424 3.490768 0.000000 19 H 4.144095 4.170394 1.119414 0.000000 20 H 4.910754 4.188689 1.119536 1.807123 0.000000 21 C 3.308033 2.201037 1.525114 2.182401 2.184078 22 H 4.247771 2.538460 2.183952 2.927916 2.305914 23 H 3.334487 2.512926 2.182418 2.301485 2.927745 21 22 23 21 C 0.000000 22 H 1.119340 0.000000 23 H 1.119235 1.806830 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3097918 0.9061749 0.6722610 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8586249121 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158971770254 A.U. after 10 cycles Convg = 0.9735D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000733649 -0.000035769 -0.000095180 2 6 -0.002229991 0.000542413 -0.000261228 3 1 -0.000054014 -0.000085343 -0.000165067 4 6 -0.000936099 -0.000061272 -0.000213094 5 6 0.001364502 0.000606630 0.001918371 6 1 0.000093027 -0.000025943 0.000206365 7 8 -0.000854361 0.000250573 -0.000656295 8 8 -0.000883614 -0.000272130 -0.000709382 9 8 -0.002166773 -0.000054479 -0.002398368 10 6 0.001623758 -0.000938897 0.001956692 11 6 0.003154020 -0.000603688 0.001070570 12 6 0.003150218 -0.000419824 0.000417484 13 6 -0.001938664 -0.000391584 -0.001212213 14 1 -0.000177749 0.000542133 -0.000141596 15 1 0.000325223 0.000593226 -0.000841459 16 1 0.000322814 0.000281378 0.000537769 17 1 0.000014986 0.000128013 0.000045824 18 6 -0.000224741 -0.000055965 0.000219990 19 1 -0.000066766 -0.000025656 0.000042009 20 1 0.000016668 0.000003363 0.000024066 21 6 -0.000008260 -0.000031423 0.000298881 22 1 0.000004850 0.000039964 -0.000109910 23 1 0.000204616 0.000014282 0.000065769 ------------------------------------------------------------------- Cartesian Forces: Max 0.003154020 RMS 0.000952220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000553857 Magnitude of corrector gradient = 0.0066873422 Magnitude of analytic gradient = 0.0079097345 Magnitude of difference = 0.0069577199 Angle between gradients (degrees)= 56.1844 Pt 20 Step number 8 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340158 -1.141591 -0.215876 2 6 0 -0.001776 -0.774188 -0.815775 3 1 0 0.086015 -1.191707 -1.849230 4 6 0 -1.339992 1.141748 -0.215650 5 6 0 0.000328 0.774879 -0.813970 6 1 0 0.087016 1.192096 -1.848253 7 8 0 -1.877770 2.209879 0.024383 8 8 0 -1.877898 -2.209704 0.024468 9 8 0 -2.068084 0.000133 0.129604 10 6 0 1.144689 -1.289432 0.075351 11 6 0 0.957900 -0.672385 1.433855 12 6 0 0.957691 0.671761 1.433885 13 6 0 1.142439 1.288669 0.073853 14 1 0 1.133781 -2.406138 0.110639 15 1 0 0.827946 -1.315334 2.306565 16 1 0 0.831548 1.316171 2.309550 17 1 0 1.134750 2.406589 0.112203 18 6 0 2.454957 -0.762499 -0.520294 19 1 0 3.311767 -1.150776 0.086591 20 1 0 2.573355 -1.152745 -1.562860 21 6 0 2.454842 0.762626 -0.520111 22 1 0 2.573707 1.153192 -1.562639 23 1 0 3.311464 1.150771 0.087289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511996 0.000000 3 H 2.168946 1.118060 0.000000 4 C 2.283339 2.412837 3.185450 0.000000 5 C 2.414016 1.549069 2.224087 1.512957 0.000000 6 H 3.185526 2.222648 2.383803 2.168935 1.118627 7 O 3.402807 3.623517 4.351743 1.219723 2.507851 8 O 1.219753 2.507299 2.898969 3.402827 3.624700 9 O 1.397414 2.400614 3.158546 1.397356 2.401852 10 C 2.506219 1.540768 2.198716 3.488403 2.522268 11 C 2.867549 2.447892 3.436353 3.360395 2.839760 12 C 3.360069 2.841182 3.874425 2.867263 2.445410 13 C 3.486171 2.521119 3.311577 2.503570 1.535131 14 H 2.797511 2.193398 2.532537 4.337455 3.501213 15 H 3.330701 3.275712 4.223313 4.135066 3.845996 16 H 4.139405 3.851193 4.913321 3.335063 3.277240 17 H 4.338477 3.502881 4.230224 2.798509 2.192530 18 C 3.826131 2.474466 2.749941 4.256830 2.911182 19 H 4.661757 3.454802 3.762254 5.194794 3.935072 20 H 4.138850 2.707904 2.504074 4.732226 3.301066 21 C 4.256833 2.912763 3.346239 3.825859 2.472073 22 H 4.732667 3.302379 3.430640 4.139028 2.706641 23 H 5.194653 3.936820 4.431797 4.661319 3.452127 6 7 8 9 10 6 H 0.000000 7 O 2.898799 0.000000 8 O 4.352036 4.419583 0.000000 9 O 3.158663 2.220420 2.220497 0.000000 10 C 3.313141 4.624179 3.159987 3.462345 0.000000 11 C 3.873882 4.281949 3.520152 3.363025 1.503718 12 C 3.435295 3.520276 4.281339 3.362670 2.393086 13 C 2.194934 3.157965 4.622065 3.459898 2.578102 14 H 4.228506 5.512213 3.019308 4.005302 1.117317 15 H 4.909042 4.995636 3.650952 3.854427 2.253733 16 H 4.225760 3.655285 4.999450 3.859014 3.446574 17 H 2.533007 3.020212 5.513067 4.006180 3.696218 18 C 3.345304 5.282445 4.600522 4.632697 1.532727 19 H 4.430766 6.182975 5.296963 5.501749 2.171539 20 H 3.429520 5.799922 4.842564 5.073118 2.177960 21 C 2.748637 4.600277 5.282419 4.632536 2.506396 22 H 2.503342 4.842610 5.800411 5.073407 3.269788 23 H 3.760996 5.296585 6.182735 5.501390 3.263380 11 12 13 14 15 11 C 0.000000 12 C 1.344146 0.000000 13 C 2.393615 1.504790 0.000000 14 H 2.188089 3.354915 3.695000 0.000000 15 H 1.091739 2.174156 3.444523 2.470927 0.000000 16 H 2.176503 1.094517 2.257377 4.333837 2.631510 17 H 3.355312 2.188109 1.118605 4.812728 4.331520 18 C 2.463330 2.849161 2.506592 2.201166 3.308159 19 H 2.754027 3.267800 3.264512 2.513988 3.335376 20 H 3.438130 3.862599 3.269075 2.538497 4.247981 21 C 2.849224 2.463294 1.533596 3.490575 3.867145 22 H 3.862970 3.438377 2.178299 4.188326 4.910401 23 H 3.267476 2.753728 2.173445 4.170665 4.144240 16 17 18 19 20 16 H 0.000000 17 H 2.471695 0.000000 18 C 3.868377 3.490862 0.000000 19 H 4.144739 4.170721 1.119461 0.000000 20 H 4.911721 4.188590 1.119489 1.807193 0.000000 21 C 3.308849 2.201154 1.525125 2.182548 2.184037 22 H 4.249180 2.539035 2.184138 2.927962 2.305937 23 H 3.334034 2.513123 2.182513 2.301547 2.928136 21 22 23 21 C 0.000000 22 H 1.119613 0.000000 23 H 1.119550 1.807361 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098320 0.9061729 0.6722662 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8675876191 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158972079350 A.U. after 11 cycles Convg = 0.2943D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000947172 0.000036429 -0.000192806 2 6 0.001197447 -0.000307035 0.001995651 3 1 0.000009123 -0.000028654 -0.000099197 4 6 -0.000734192 0.000040524 -0.000092678 5 6 -0.002027824 -0.000543864 -0.000254615 6 1 -0.000027348 0.000056643 -0.000001437 7 8 -0.000881210 0.000267875 -0.000707706 8 8 -0.000841419 -0.000229363 -0.000671719 9 8 -0.002156962 0.000031440 -0.002411337 10 6 -0.001689428 0.000707892 -0.001041712 11 6 0.003026457 0.000733723 -0.000318185 12 6 0.003118788 0.000513619 0.000728102 13 6 0.001253069 0.000499132 0.001566041 14 1 0.000159891 -0.000546627 0.000179999 15 1 0.000334075 -0.000784845 0.001193390 16 1 0.000366245 -0.000342438 -0.000473785 17 1 -0.000036684 -0.000125651 -0.000008159 18 6 0.000034801 -0.000059071 0.000325112 19 1 0.000083076 0.000025890 -0.000022573 20 1 -0.000006786 -0.000013653 -0.000002405 21 6 -0.000136191 0.000093744 0.000251725 22 1 0.000013151 -0.000018686 0.000078757 23 1 -0.000110907 -0.000007025 -0.000020465 ------------------------------------------------------------------- Cartesian Forces: Max 0.003118788 RMS 0.000907094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000395738 Magnitude of corrector gradient = 0.0064439317 Magnitude of analytic gradient = 0.0075348910 Magnitude of difference = 0.0058283731 Angle between gradients (degrees)= 48.5136 Pt 20 Step number 9 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340111 -1.141600 -0.215746 2 6 0 -0.000043 -0.774706 -0.814382 3 1 0 0.086676 -1.192052 -1.848770 4 6 0 -1.340062 1.141728 -0.215844 5 6 0 -0.001343 0.774362 -0.815461 6 1 0 0.085910 1.191754 -1.849344 7 8 0 -1.877743 2.209885 0.024419 8 8 0 -1.877905 -2.209692 0.024458 9 8 0 -2.068066 0.000074 0.129646 10 6 0 1.142771 -1.288802 0.073784 11 6 0 0.957441 -0.672238 1.433571 12 6 0 0.957351 0.671952 1.433851 13 6 0 1.144414 1.289233 0.075513 14 1 0 1.136615 -2.407281 0.112898 15 1 0 0.832494 -1.317715 2.310194 16 1 0 0.827233 1.315189 2.307257 17 1 0 1.135393 2.406625 0.112573 18 6 0 2.454816 -0.762453 -0.520483 19 1 0 3.311819 -1.150949 0.085780 20 1 0 2.572898 -1.152453 -1.563216 21 6 0 2.454945 0.762648 -0.520097 22 1 0 2.572786 1.153107 -1.562589 23 1 0 3.311995 1.150848 0.086133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512864 0.000000 3 H 2.169109 1.118775 0.000000 4 C 2.283329 2.413840 3.185680 0.000000 5 C 2.413062 1.549069 2.223119 1.512173 0.000000 6 H 3.185391 2.223848 2.383806 2.168921 1.118366 7 O 3.402819 3.624518 4.352120 1.219748 2.507389 8 O 1.219730 2.507828 2.898992 3.402799 3.623745 9 O 1.397367 2.401706 3.158830 1.397400 2.400853 10 C 2.504036 1.535954 2.195658 3.486520 2.521190 11 C 2.866931 2.445520 3.435434 3.359995 2.840786 12 C 3.359833 2.839714 3.874040 2.867106 2.447241 13 C 3.488072 2.522209 3.313374 2.505848 1.540028 14 H 2.800737 2.194798 2.535211 4.340215 3.504233 15 H 3.336405 3.278864 4.227177 4.141223 3.852504 16 H 4.135062 3.846645 4.909913 3.330661 3.275730 17 H 4.338873 3.502760 4.230502 2.799232 2.194926 18 C 3.825976 2.472420 2.748999 4.256738 2.912307 19 H 4.661701 3.452576 3.761080 5.194935 3.936509 20 H 4.138530 2.706191 2.502881 4.731801 3.301283 21 C 4.256906 2.911534 3.345882 3.826010 2.474011 22 H 4.731853 3.300868 3.429637 4.138144 2.706989 23 H 5.195050 3.935516 4.431221 4.661858 3.454392 6 7 8 9 10 6 H 0.000000 7 O 2.898880 0.000000 8 O 4.351728 4.419577 0.000000 9 O 3.158498 2.220487 2.220426 0.000000 10 C 3.311878 4.622418 3.158315 3.460317 0.000000 11 C 3.874476 4.281426 3.519737 3.362427 1.504499 12 C 3.436419 3.519871 4.281231 3.362368 2.393474 13 C 2.198865 3.159690 4.623797 3.461920 2.578036 14 H 4.231717 5.514744 3.022283 4.008194 1.119180 15 H 4.914934 5.001411 3.656019 3.860648 2.258016 16 H 4.223995 3.650853 4.995371 3.854125 3.445103 17 H 2.535043 3.020838 5.513448 4.006736 3.695638 18 C 3.346119 5.282308 4.600428 4.632556 1.533513 19 H 4.431643 6.183084 5.296974 5.501813 2.173458 20 H 3.429619 5.799492 4.842325 5.072735 2.177986 21 C 2.750156 4.600345 5.282513 4.632636 2.506580 22 H 2.503653 4.841754 5.799637 5.072539 3.268880 23 H 3.762363 5.297051 6.183211 5.501930 3.264595 11 12 13 14 15 11 C 0.000000 12 C 1.344190 0.000000 13 C 2.393042 1.503699 0.000000 14 H 2.187843 3.355403 3.696711 0.000000 15 H 1.095774 2.177691 3.447792 2.471388 0.000000 16 H 2.174890 1.092485 2.254320 4.332172 2.632911 17 H 3.355012 2.187823 1.118043 4.813906 4.334974 18 C 2.463453 2.849445 2.506348 2.200973 3.309528 19 H 2.754778 3.268606 3.263777 2.512094 3.335099 20 H 3.438174 3.862752 3.269224 2.539066 4.249661 21 C 2.849252 2.463519 1.532819 3.491007 3.869213 22 H 3.862408 3.437992 2.177649 4.188819 4.912436 23 H 3.268510 2.755002 2.172020 4.170524 4.145863 16 17 18 19 20 16 H 0.000000 17 H 2.470392 0.000000 18 C 3.868040 3.490658 0.000000 19 H 4.146079 4.170598 1.119347 0.000000 20 H 4.910923 4.188284 1.119525 1.806985 0.000000 21 C 3.308879 2.200943 1.525101 2.182470 2.183947 22 H 4.248404 2.538419 2.183866 2.927792 2.305560 23 H 3.336831 2.513021 2.182535 2.301797 2.927765 21 22 23 21 C 0.000000 22 H 1.119435 0.000000 23 H 1.119262 1.806853 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3097963 0.9061925 0.6722745 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8593518807 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158970619797 A.U. after 11 cycles Convg = 0.2541D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000725807 -0.000028810 -0.000101130 2 6 -0.001497444 0.000209930 0.000007756 3 1 -0.000033870 0.000012077 0.000121063 4 6 -0.000890298 -0.000022075 -0.000169275 5 6 0.000716101 0.000333271 0.001571672 6 1 0.000043119 0.000006863 0.000069971 7 8 -0.000852783 0.000236618 -0.000677708 8 8 -0.000873030 -0.000254693 -0.000713514 9 8 -0.002154479 -0.000023506 -0.002425017 10 6 0.000945168 -0.000784849 0.001297589 11 6 0.003144720 -0.000816179 0.001510034 12 6 0.003003240 -0.000609162 0.000157205 13 6 -0.001263921 -0.000192514 -0.000719962 14 1 -0.000183799 0.000514027 -0.000137512 15 1 0.000396122 0.000877222 -0.001155348 16 1 0.000385459 0.000464175 0.000773771 17 1 -0.000002598 0.000104756 0.000035550 18 6 -0.000213440 -0.000026966 0.000208546 19 1 -0.000029567 -0.000024485 0.000077229 20 1 0.000024666 -0.000009294 0.000000353 21 6 -0.000077325 -0.000008413 0.000249381 22 1 0.000016431 0.000032641 -0.000062473 23 1 0.000123335 0.000009367 0.000081822 ------------------------------------------------------------------- Cartesian Forces: Max 0.003144720 RMS 0.000861478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000307739 Magnitude of corrector gradient = 0.0061681151 Magnitude of analytic gradient = 0.0071559739 Magnitude of difference = 0.0048494570 Angle between gradients (degrees)= 41.8706 Pt 20 Step number 10 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340126 -1.141593 -0.215894 2 6 0 -0.001311 -0.774361 -0.815463 3 1 0 0.086663 -1.192022 -1.848790 4 6 0 -1.340007 1.141735 -0.215770 5 6 0 -0.000038 0.774750 -0.814382 6 1 0 0.086870 1.192073 -1.848691 7 8 0 -1.877733 2.209870 0.024425 8 8 0 -1.877874 -2.209697 0.024500 9 8 0 -2.068009 0.000116 0.129711 10 6 0 1.144276 -1.289246 0.075006 11 6 0 0.957583 -0.672379 1.433839 12 6 0 0.957325 0.671753 1.433842 13 6 0 1.142965 1.288771 0.074275 14 1 0 1.134376 -2.406213 0.111009 15 1 0 0.825468 -1.315165 2.306013 16 1 0 0.829783 1.316473 2.309526 17 1 0 1.135230 2.406604 0.112474 18 6 0 2.454962 -0.762482 -0.520415 19 1 0 3.312064 -1.150950 0.085940 20 1 0 2.572912 -1.152556 -1.563172 21 6 0 2.454884 0.762622 -0.520202 22 1 0 2.573153 1.153067 -1.562853 23 1 0 3.311845 1.150914 0.086578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512206 0.000000 3 H 2.169014 1.118009 0.000000 4 C 2.283328 2.413123 3.185681 0.000000 5 C 2.413793 1.549112 2.223896 1.512789 0.000000 6 H 3.185646 2.223105 2.384095 2.169088 1.118708 7 O 3.402804 3.623810 4.352086 1.219735 2.507768 8 O 1.219757 2.507431 2.899014 3.402811 3.624488 9 O 1.397411 2.400918 3.158840 1.397368 2.401640 10 C 2.505729 1.539614 2.197496 3.487962 2.522012 11 C 2.867272 2.447292 3.435721 3.360229 2.840020 12 C 3.359782 2.840705 3.873937 2.867026 2.445744 13 C 3.486633 2.521411 3.311840 2.504175 1.536354 14 H 2.798087 2.193417 2.532346 4.337891 3.501681 15 H 3.328654 3.274087 4.221775 4.133404 3.845265 16 H 4.138640 3.850696 4.912878 3.334013 3.277326 17 H 4.338769 3.503046 4.230385 2.799006 2.193363 18 C 3.826115 2.473959 2.749168 4.256835 2.911447 19 H 4.661981 3.454389 3.761393 5.195113 3.935596 20 H 4.138496 2.707162 2.502912 4.731828 3.300798 21 C 4.256846 2.912454 3.345781 3.825912 2.472515 22 H 4.732178 3.301732 3.429844 4.138548 2.706408 23 H 5.194990 3.936670 4.431343 4.661677 3.452796 6 7 8 9 10 6 H 0.000000 7 O 2.898989 0.000000 8 O 4.352137 4.419566 0.000000 9 O 3.158851 2.220428 2.220471 0.000000 10 C 3.312953 4.623733 3.159616 3.461824 0.000000 11 C 3.874187 4.281684 3.519858 3.362619 1.503930 12 C 3.435615 3.519917 4.281046 3.362217 2.393095 13 C 2.196015 3.158405 4.622469 3.460355 2.578017 14 H 4.229108 5.512578 3.019893 4.005751 1.117591 15 H 4.908496 4.993877 3.648773 3.852073 2.253819 16 H 4.225892 3.653832 4.998662 3.857666 3.446992 17 H 2.533833 3.020663 5.513326 4.006522 3.696050 18 C 3.345514 5.282421 4.600525 4.632654 1.532939 19 H 4.431075 6.183274 5.297185 5.502004 2.172222 20 H 3.429171 5.799535 4.842286 5.072736 2.177914 21 C 2.748964 4.600295 5.282439 4.632533 2.506416 22 H 2.502964 4.842176 5.799957 5.072913 3.269428 23 H 3.761306 5.296883 6.183101 5.501730 3.263873 11 12 13 14 15 11 C 0.000000 12 C 1.344132 0.000000 13 C 2.393509 1.504525 0.000000 14 H 2.187993 3.354864 3.695176 0.000000 15 H 1.091474 2.173916 3.444117 2.470597 0.000000 16 H 2.176854 1.094876 2.257255 4.334126 2.631644 17 H 3.355249 2.188006 1.118512 4.812817 4.331181 18 C 2.463609 2.849398 2.506518 2.201021 3.308988 19 H 2.754894 3.268621 3.264562 2.513690 3.337491 20 H 3.438303 3.862683 3.268954 2.538488 4.248598 21 C 2.849457 2.463580 1.533417 3.490513 3.867774 22 H 3.862962 3.438421 2.178082 4.188121 4.910671 23 H 3.268342 2.754720 2.173292 4.170746 4.146023 16 17 18 19 20 16 H 0.000000 17 H 2.471583 0.000000 18 C 3.869345 3.490751 0.000000 19 H 4.146592 4.170791 1.119463 0.000000 20 H 4.912473 4.188357 1.119558 1.807185 0.000000 21 C 3.309843 2.201009 1.525104 2.182641 2.183947 22 H 4.249865 2.538837 2.184027 2.927968 2.305623 23 H 3.336097 2.512982 2.182607 2.301864 2.928083 21 22 23 21 C 0.000000 22 H 1.119623 0.000000 23 H 1.119525 1.807289 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098295 0.9062078 0.6722904 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8694991412 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158969235866 A.U. after 11 cycles Convg = 0.2603D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000897972 0.000005259 -0.000152229 2 6 0.000550917 -0.000091233 0.001625130 3 1 -0.000028941 -0.000046777 -0.000188466 4 6 -0.000744566 0.000035312 -0.000094035 5 6 -0.001362001 -0.000299132 0.000117700 6 1 -0.000020209 0.000007255 0.000104746 7 8 -0.000870224 0.000249745 -0.000712807 8 8 -0.000841433 -0.000221188 -0.000691883 9 8 -0.002145782 0.000010539 -0.002438563 10 6 -0.000994807 0.000433192 -0.000493040 11 6 0.002902376 0.000824913 -0.000532913 12 6 0.003101381 0.000647663 0.000980138 13 6 0.000682224 0.000352628 0.001041344 14 1 0.000095680 -0.000405542 0.000128841 15 1 0.000391460 -0.000902583 0.001335367 16 1 0.000428824 -0.000502271 -0.000638223 17 1 -0.000052927 -0.000099303 -0.000011660 18 6 -0.000036733 -0.000070422 0.000278051 19 1 0.000020036 0.000027148 0.000000510 20 1 0.000008588 -0.000009191 0.000028021 21 6 -0.000113816 0.000082377 0.000246203 22 1 0.000020527 -0.000010931 0.000070873 23 1 -0.000092600 -0.000017459 -0.000003105 ------------------------------------------------------------------- Cartesian Forces: Max 0.003101381 RMS 0.000824704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000222227 Magnitude of corrector gradient = 0.0061342304 Magnitude of analytic gradient = 0.0068505021 Magnitude of difference = 0.0039986270 Angle between gradients (degrees)= 35.3274 Pt 20 Step number 11 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340093 -1.141593 -0.215826 2 6 0 -0.000387 -0.774595 -0.814759 3 1 0 0.086612 -1.192031 -1.849108 4 6 0 -1.340005 1.141728 -0.215840 5 6 0 -0.000952 0.774489 -0.815208 6 1 0 0.086438 1.191965 -1.849056 7 8 0 -1.877698 2.209871 0.024460 8 8 0 -1.877851 -2.209681 0.024509 9 8 0 -2.067941 0.000088 0.129784 10 6 0 1.143268 -1.288893 0.074187 11 6 0 0.957133 -0.672244 1.433526 12 6 0 0.957070 0.671947 1.433810 13 6 0 1.144055 1.289067 0.075212 14 1 0 1.136241 -2.406994 0.112505 15 1 0 0.830521 -1.317756 2.309853 16 1 0 0.824946 1.314976 2.306665 17 1 0 1.135316 2.406504 0.112434 18 6 0 2.454873 -0.762452 -0.520527 19 1 0 3.312079 -1.151031 0.085467 20 1 0 2.572648 -1.152400 -1.563348 21 6 0 2.454966 0.762639 -0.520166 22 1 0 2.572613 1.153012 -1.562790 23 1 0 3.312184 1.150940 0.085849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512687 0.000000 3 H 2.169250 1.118794 0.000000 4 C 2.283321 2.413623 3.185786 0.000000 5 C 2.413282 1.549084 2.223470 1.512340 0.000000 6 H 3.185581 2.223661 2.383996 2.169022 1.118376 7 O 3.402803 3.624310 4.352208 1.219749 2.507497 8 O 1.219736 2.507731 2.899167 3.402791 3.623969 9 O 1.397370 2.401473 3.158997 1.397387 2.401073 10 C 2.504574 1.537100 2.196581 3.486930 2.521469 11 C 2.866688 2.445835 3.435648 3.359725 2.840382 12 C 3.359640 2.839942 3.874230 2.866809 2.446712 13 C 3.487664 2.522002 3.313161 2.505389 1.539050 14 H 2.800227 2.194646 2.534913 4.339704 3.503669 15 H 3.334914 3.278511 4.226839 4.139972 3.851602 16 H 4.133411 3.845878 4.909244 3.328673 3.274191 17 H 4.338708 3.502698 4.230470 2.799042 2.194332 18 C 3.826011 2.472858 2.749241 4.256740 2.912061 19 H 4.661929 3.453194 3.761370 5.195135 3.936371 20 H 4.138294 2.706221 2.502719 4.731560 3.300913 21 C 4.256900 2.911810 3.346031 3.825981 2.473605 22 H 4.731680 3.300841 3.429490 4.137993 2.706546 23 H 5.195229 3.935976 4.431465 4.661970 3.454054 6 7 8 9 10 6 H 0.000000 7 O 2.898969 0.000000 8 O 4.351997 4.419552 0.000000 9 O 3.158754 2.220457 2.220426 0.000000 10 C 3.312161 4.622776 3.158715 3.460697 0.000000 11 C 3.874111 4.281159 3.519400 3.361971 1.504229 12 C 3.435932 3.519572 4.280967 3.361929 2.393353 13 C 2.197906 3.159343 4.623388 3.461410 2.577960 14 H 4.231113 5.514256 3.021825 4.007633 1.118779 15 H 4.914151 5.000163 3.654258 3.858820 2.257619 16 H 4.222623 3.648778 4.993651 3.851823 3.444622 17 H 2.534303 3.020704 5.513262 4.006494 3.695603 18 C 3.345777 5.282319 4.600439 4.632518 1.533340 19 H 4.431341 6.183298 5.297153 5.501968 2.173218 20 H 3.429128 5.799274 4.842115 5.072474 2.177907 21 C 2.749582 4.600335 5.282486 4.632560 2.506509 22 H 2.502905 4.841651 5.799470 5.072355 3.268886 23 H 3.761779 5.297167 6.183365 5.502012 3.264524 11 12 13 14 15 11 C 0.000000 12 C 1.344191 0.000000 13 C 2.393052 1.503858 0.000000 14 H 2.187815 3.355268 3.696257 0.000000 15 H 1.095748 2.177701 3.447818 2.471485 0.000000 16 H 2.174601 1.092163 2.254304 4.331778 2.632740 17 H 3.354955 2.187806 1.118091 4.813498 4.334935 18 C 2.463673 2.849622 2.506368 2.200918 3.310276 19 H 2.755408 3.269151 3.264125 2.512458 3.336738 20 H 3.438269 3.862808 3.269024 2.538850 4.250180 21 C 2.849440 2.463725 1.533001 3.490828 3.869867 22 H 3.862544 3.438170 2.177691 4.188486 4.912936 23 H 3.269021 2.755539 2.172551 4.170651 4.147204 16 17 18 19 20 16 H 0.000000 17 H 2.470306 0.000000 18 C 3.868512 3.490581 0.000000 19 H 4.147378 4.170741 1.119386 0.000000 20 H 4.911152 4.188074 1.119556 1.807029 0.000000 21 C 3.309535 2.200898 1.525091 2.182560 2.183907 22 H 4.248912 2.538393 2.183844 2.927828 2.305411 23 H 3.338456 2.513147 2.182600 2.301971 2.927821 21 22 23 21 C 0.000000 22 H 1.119507 0.000000 23 H 1.119310 1.806925 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098201 0.9062417 0.6723062 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8658063078 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158966115470 A.U. after 10 cycles Convg = 0.9644D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000743463 -0.000024721 -0.000109310 2 6 -0.000886308 0.000055484 0.000356785 3 1 -0.000031097 0.000042714 0.000185276 4 6 -0.000850206 0.000007076 -0.000141611 5 6 0.000156655 0.000123362 0.001205628 6 1 0.000010630 0.000016822 0.000027660 7 8 -0.000854941 0.000236906 -0.000692252 8 8 -0.000867418 -0.000249287 -0.000713162 9 8 -0.002165514 -0.000007535 -0.002436581 10 6 0.000364076 -0.000490281 0.000726355 11 6 0.003120271 -0.000805725 0.001574291 12 6 0.002900573 -0.000711354 -0.000067873 13 6 -0.000697926 -0.000055422 -0.000313148 14 1 -0.000121458 0.000286406 -0.000072889 15 1 0.000445158 0.000875184 -0.001107874 16 1 0.000431049 0.000605347 0.000949650 17 1 -0.000005415 0.000106101 0.000036478 18 6 -0.000160017 -0.000038845 0.000228530 19 1 -0.000029578 -0.000005366 0.000061229 20 1 0.000022948 -0.000009207 0.000016341 21 6 -0.000117520 0.000016240 0.000229470 22 1 0.000023937 0.000022758 -0.000021605 23 1 0.000055565 0.000003344 0.000078613 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120271 RMS 0.000800097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000172822 Magnitude of corrector gradient = 0.0059829875 Magnitude of analytic gradient = 0.0066461050 Magnitude of difference = 0.0033095846 Angle between gradients (degrees)= 29.7962 Pt 20 Step number 12 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340059 -1.141593 -0.215883 2 6 0 -0.000930 -0.774477 -0.815259 3 1 0 0.086919 -1.192174 -1.848745 4 6 0 -1.339972 1.141726 -0.215834 5 6 0 -0.000322 0.774658 -0.814750 6 1 0 0.086777 1.192076 -1.848965 7 8 0 -1.877668 2.209855 0.024483 8 8 0 -1.877818 -2.209682 0.024549 9 8 0 -2.067863 0.000102 0.129882 10 6 0 1.143938 -1.289098 0.074721 11 6 0 0.957176 -0.672369 1.433734 12 6 0 0.956907 0.671766 1.433746 13 6 0 1.143365 1.288841 0.074592 14 1 0 1.135210 -2.406460 0.111595 15 1 0 0.824109 -1.315305 2.305942 16 1 0 0.828486 1.316729 2.309518 17 1 0 1.135678 2.406644 0.112727 18 6 0 2.454959 -0.762470 -0.520497 19 1 0 3.312257 -1.151052 0.085412 20 1 0 2.572559 -1.152431 -1.563353 21 6 0 2.454914 0.762614 -0.520260 22 1 0 2.572762 1.152975 -1.562978 23 1 0 3.312096 1.151008 0.086053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512380 0.000000 3 H 2.169116 1.118160 0.000000 4 C 2.283319 2.413333 3.185828 0.000000 5 C 2.413619 1.549135 2.223777 1.512647 0.000000 6 H 3.185723 2.223414 2.384250 2.169162 1.118671 7 O 3.402793 3.624024 4.352285 1.219741 2.507694 8 O 1.219757 2.507549 2.899094 3.402792 3.624321 9 O 1.397397 2.401141 3.159046 1.397373 2.401457 10 C 2.505284 1.538708 2.196908 3.487568 2.521820 11 C 2.866827 2.446705 3.435435 3.359897 2.840136 12 C 3.359404 2.840263 3.873744 2.866641 2.445937 13 C 3.486944 2.521612 3.312211 2.504586 1.537314 14 H 2.798944 2.193910 2.533049 4.338589 3.502436 15 H 3.327671 3.273389 4.221378 4.132747 3.845302 16 H 4.138065 3.850364 4.912806 3.333203 3.277471 17 H 4.339037 3.503222 4.230692 2.799430 2.194103 18 C 3.826053 2.473544 2.748909 4.256792 2.911658 19 H 4.662072 3.454016 3.761045 5.195268 3.935966 20 H 4.138161 2.706536 2.502286 4.731476 3.300575 21 C 4.256814 2.912188 3.345664 3.825906 2.472863 22 H 4.731794 3.301218 3.429402 4.138165 2.706239 23 H 5.195164 3.936495 4.431220 4.661862 3.453288 6 7 8 9 10 6 H 0.000000 7 O 2.899090 0.000000 8 O 4.352200 4.419537 0.000000 9 O 3.158973 2.220426 2.220441 0.000000 10 C 3.312760 4.623342 3.159272 3.461321 0.000000 11 C 3.874257 4.281302 3.519422 3.362010 1.504045 12 C 3.435701 3.519454 4.280683 3.361611 2.393097 13 C 2.196774 3.158705 4.622739 3.460620 2.577939 14 H 4.229949 5.513201 3.020701 4.006439 1.118004 15 H 4.908550 4.993136 3.647612 3.850848 2.254179 16 H 4.225950 3.652715 4.998073 3.856573 3.447341 17 H 2.534483 3.021053 5.513565 4.006796 3.695946 18 C 3.345648 5.282364 4.600484 4.632540 1.533101 19 H 4.431228 6.183423 5.297290 5.502075 2.172736 20 H 3.428906 5.799199 4.842011 5.072366 2.177825 21 C 2.749175 4.600273 5.282417 4.632453 2.506428 22 H 2.502686 4.841834 5.799601 5.072504 3.269146 23 H 3.761471 5.297036 6.183302 5.501860 3.264223 11 12 13 14 15 11 C 0.000000 12 C 1.344134 0.000000 13 C 2.393382 1.504276 0.000000 14 H 2.187881 3.354899 3.695495 0.000000 15 H 1.091705 2.174123 3.444187 2.470336 0.000000 16 H 2.177169 1.095193 2.257171 4.334407 2.632040 17 H 3.355181 2.187887 1.118480 4.813104 4.331301 18 C 2.463837 2.849607 2.506449 2.200905 3.309692 19 H 2.755634 3.269303 3.264550 2.513219 3.338954 20 H 3.438380 3.862723 3.268833 2.538506 4.249123 21 C 2.849647 2.463821 1.533272 3.490543 3.868422 22 H 3.862937 3.438445 2.177905 4.188117 4.911083 23 H 3.269036 2.755515 2.173137 4.170739 4.147371 16 17 18 19 20 16 H 0.000000 17 H 2.471472 0.000000 18 C 3.870074 3.490668 0.000000 19 H 4.147977 4.170784 1.119411 0.000000 20 H 4.913011 4.188184 1.119575 1.807092 0.000000 21 C 3.310583 2.200884 1.525084 2.182657 2.183868 22 H 4.250358 2.538678 2.183935 2.927897 2.305406 23 H 3.337601 2.512793 2.182656 2.302060 2.928017 21 22 23 21 C 0.000000 22 H 1.119612 0.000000 23 H 1.119476 1.807187 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098324 0.9062689 0.6723266 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8719928393 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158962977662 A.U. after 10 cycles Convg = 0.9499D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000850675 -0.000017226 -0.000125764 2 6 0.000033170 -0.000001359 0.001229012 3 1 -0.000044331 -0.000030464 -0.000136647 4 6 -0.000762972 0.000029034 -0.000099824 5 6 -0.000830988 -0.000117506 0.000459513 6 1 -0.000013750 -0.000011600 0.000128811 7 8 -0.000864629 0.000243958 -0.000713701 8 8 -0.000843930 -0.000222094 -0.000706582 9 8 -0.002151936 -0.000001005 -0.002454150 10 6 -0.000449576 0.000097258 -0.000073461 11 6 0.002844514 0.000763288 -0.000431979 12 6 0.003099968 0.000716767 0.001235595 13 6 0.000227712 0.000282565 0.000617027 14 1 0.000009776 -0.000168229 0.000053854 15 1 0.000435381 -0.000808866 0.001198568 16 1 0.000471383 -0.000642227 -0.000788222 17 1 -0.000071601 -0.000101824 -0.000021439 18 6 -0.000112180 -0.000058704 0.000243166 19 1 -0.000003678 0.000015284 0.000040066 20 1 0.000021993 -0.000011378 0.000026026 21 6 -0.000106038 0.000065222 0.000245982 22 1 0.000024884 -0.000001478 0.000052981 23 1 -0.000062495 -0.000019417 0.000021165 ------------------------------------------------------------------- Cartesian Forces: Max 0.003099968 RMS 0.000780332 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000131686 Magnitude of corrector gradient = 0.0059857661 Magnitude of analytic gradient = 0.0064819269 Magnitude of difference = 0.0027809297 Angle between gradients (degrees)= 25.3765 Pt 20 Step number 13 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340040 -1.141587 -0.215878 2 6 0 -0.000641 -0.774522 -0.815093 3 1 0 0.086737 -1.192081 -1.849171 4 6 0 -1.339927 1.141727 -0.215831 5 6 0 -0.000625 0.774584 -0.815047 6 1 0 0.086772 1.192089 -1.848962 7 8 0 -1.877631 2.209852 0.024519 8 8 0 -1.877777 -2.209664 0.024576 9 8 0 -2.067767 0.000099 0.129987 10 6 0 1.143637 -1.288958 0.074458 11 6 0 0.956835 -0.672252 1.433511 12 6 0 0.956776 0.671928 1.433775 13 6 0 1.143776 1.288941 0.074949 14 1 0 1.135706 -2.406665 0.111990 15 1 0 0.828594 -1.317570 2.309315 16 1 0 0.823195 1.314811 2.306235 17 1 0 1.135160 2.406385 0.112241 18 6 0 2.454929 -0.762450 -0.520552 19 1 0 3.312231 -1.151082 0.085382 20 1 0 2.572576 -1.152385 -1.563432 21 6 0 2.454990 0.762631 -0.520213 22 1 0 2.572579 1.152972 -1.562918 23 1 0 3.312279 1.150992 0.085769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512542 0.000000 3 H 2.169306 1.118619 0.000000 4 C 2.283314 2.413465 3.185880 0.000000 5 C 2.413451 1.549106 2.223695 1.512476 0.000000 6 H 3.185719 2.223531 2.384171 2.169130 1.118450 7 O 3.402784 3.624159 4.352310 1.219748 2.507592 8 O 1.219741 2.507652 2.899262 3.402778 3.624142 9 O 1.397375 2.401296 3.159152 1.397374 2.401248 10 C 2.504928 1.537959 2.196992 3.487203 2.521658 11 C 2.866425 2.446107 3.435593 3.359459 2.840084 12 C 3.359398 2.840118 3.874175 2.866488 2.446294 13 C 3.487318 2.521853 3.312860 2.504996 1.538281 14 H 2.799507 2.194233 2.534108 4.339045 3.502998 15 H 3.333248 3.277874 4.226004 4.138476 3.850500 16 H 4.132134 3.845349 4.908592 3.327141 3.273060 17 H 4.338477 3.502594 4.230282 2.798758 2.193774 18 C 3.826011 2.473201 2.749208 4.256721 2.911863 19 H 4.662024 3.453661 3.761381 5.195217 3.936239 20 H 4.138185 2.706333 2.502522 4.731454 3.300704 21 C 4.256867 2.912030 3.345991 3.825933 2.473280 22 H 4.731607 3.300900 3.429377 4.137931 2.706264 23 H 5.195284 3.936318 4.431491 4.661981 3.453764 6 7 8 9 10 6 H 0.000000 7 O 2.899078 0.000000 8 O 4.352187 4.419516 0.000000 9 O 3.158975 2.220425 2.220419 0.000000 10 C 3.312417 4.623011 3.158977 3.460906 0.000000 11 C 3.873940 4.280886 3.519057 3.361465 1.504077 12 C 3.435671 3.519244 4.280666 3.361410 2.393268 13 C 2.197287 3.159038 4.623046 3.460947 2.577898 14 H 4.230441 5.513627 3.021181 4.006879 1.118366 15 H 4.913243 4.998665 3.652439 3.856764 2.257135 16 H 4.221734 3.647161 4.992308 3.849959 3.444289 17 H 2.533762 3.020468 5.513019 4.006154 3.695545 18 C 3.345603 5.282306 4.600428 4.632435 1.533210 19 H 4.431222 6.183385 5.297214 5.501962 2.173000 20 H 3.428892 5.799186 4.842030 5.072343 2.177889 21 C 2.749266 4.600303 5.282444 4.632445 2.506451 22 H 2.502515 4.841623 5.799408 5.072263 3.268929 23 H 3.761484 5.297178 6.183400 5.501946 3.264428 11 12 13 14 15 11 C 0.000000 12 C 1.344180 0.000000 13 C 2.393098 1.504022 0.000000 14 H 2.187830 3.355125 3.695800 0.000000 15 H 1.095405 2.177407 3.447554 2.471575 0.000000 16 H 2.174380 1.091939 2.254347 4.331485 2.632388 17 H 3.354931 2.187833 1.118099 4.813050 4.334622 18 C 2.463897 2.849788 2.506381 2.200887 3.310782 19 H 2.755834 3.269510 3.264356 2.512858 3.337971 20 H 3.438432 3.862923 3.268919 2.538672 4.250522 21 C 2.849632 2.463928 1.533135 3.490649 3.870224 22 H 3.862727 3.438370 2.177745 4.188190 4.913171 23 H 3.269365 2.755906 2.172913 4.170741 4.148090 16 17 18 19 20 16 H 0.000000 17 H 2.470316 0.000000 18 C 3.868888 3.490520 0.000000 19 H 4.148267 4.170843 1.119446 0.000000 20 H 4.911386 4.187945 1.119593 1.807119 0.000000 21 C 3.310056 2.200881 1.525081 2.182638 2.183899 22 H 4.249339 2.538381 2.183852 2.927908 2.305356 23 H 3.339588 2.513276 2.182644 2.302075 2.927895 21 22 23 21 C 0.000000 22 H 1.119565 0.000000 23 H 1.119367 1.807022 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098444 0.9063028 0.6723461 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8738129392 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158958726987 A.U. after 10 cycles Convg = 0.8134D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000771299 -0.000020000 -0.000113040 2 6 -0.000421980 -0.000000280 0.000716103 3 1 -0.000037243 0.000033522 0.000117206 4 6 -0.000813845 0.000026605 -0.000117644 5 6 -0.000299470 -0.000035986 0.000876149 6 1 -0.000009637 0.000014327 0.000037571 7 8 -0.000856882 0.000240756 -0.000705253 8 8 -0.000862064 -0.000247390 -0.000713492 9 8 -0.002174062 0.000001091 -0.002450480 10 6 -0.000077901 -0.000201359 0.000315872 11 6 0.003102768 -0.000700600 0.001425036 12 6 0.002846778 -0.000744525 -0.000258682 13 6 -0.000269441 0.000024860 0.000013218 14 1 -0.000050753 0.000042334 -0.000002815 15 1 0.000473983 0.000736618 -0.000895814 16 1 0.000460452 0.000706836 0.001069444 17 1 0.000001081 0.000124261 0.000044376 18 6 -0.000110811 -0.000059959 0.000258740 19 1 -0.000039000 0.000015054 0.000033891 20 1 0.000019585 -0.000005770 0.000039929 21 6 -0.000138167 0.000041420 0.000230995 22 1 0.000028545 0.000012803 0.000014370 23 1 -0.000000635 -0.000004615 0.000064320 ------------------------------------------------------------------- Cartesian Forces: Max 0.003102768 RMS 0.000769856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000110965 Magnitude of corrector gradient = 0.0059563779 Magnitude of analytic gradient = 0.0063949077 Magnitude of difference = 0.0024650601 Angle between gradients (degrees)= 22.6670 Pt 20 Step number 14 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339966 -1.141591 -0.215854 2 6 0 -0.000644 -0.774550 -0.815163 3 1 0 0.086955 -1.192226 -1.848916 4 6 0 -1.339895 1.141718 -0.215853 5 6 0 -0.000519 0.774590 -0.815066 6 1 0 0.086705 1.192080 -1.849154 7 8 0 -1.877582 2.209835 0.024552 8 8 0 -1.877739 -2.209662 0.024613 9 8 0 -2.067662 0.000092 0.130106 10 6 0 1.143703 -1.288991 0.074512 11 6 0 0.956727 -0.672362 1.433593 12 6 0 0.956462 0.671788 1.433623 13 6 0 1.143648 1.288885 0.074806 14 1 0 1.135928 -2.406698 0.112099 15 1 0 0.823462 -1.315575 2.306103 16 1 0 0.827533 1.316922 2.309487 17 1 0 1.136056 2.406696 0.112938 18 6 0 2.454955 -0.762459 -0.520550 19 1 0 3.312367 -1.151106 0.085052 20 1 0 2.572329 -1.152355 -1.563450 21 6 0 2.454934 0.762607 -0.520295 22 1 0 2.572509 1.152917 -1.563040 23 1 0 3.312244 1.151065 0.085697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512505 0.000000 3 H 2.169230 1.118379 0.000000 4 C 2.283309 2.413472 3.185921 0.000000 5 C 2.413488 1.549140 2.223705 1.512537 0.000000 6 H 3.185762 2.223601 2.384306 2.169192 1.118590 7 O 3.402776 3.624165 4.352391 1.219744 2.507639 8 O 1.219754 2.507640 2.899191 3.402771 3.624194 9 O 1.397380 2.401285 3.159197 1.397370 2.401308 10 C 2.504925 1.538083 2.196737 3.487251 2.521698 11 C 2.866295 2.446201 3.435349 3.359469 2.840151 12 C 3.358973 2.839891 3.873713 2.866158 2.446014 13 C 3.487124 2.521748 3.312585 2.504820 1.538014 14 H 2.799660 2.194428 2.533942 4.339183 3.503104 15 H 3.327304 3.273248 4.221592 4.132634 3.845703 16 H 4.137594 3.850138 4.912900 3.332534 3.277594 17 H 4.339254 3.503396 4.231043 2.799751 2.194713 18 C 3.825964 2.473239 2.748941 4.256715 2.911806 19 H 4.662063 3.453726 3.761011 5.195299 3.936208 20 H 4.137895 2.706078 2.502032 4.731203 3.300415 21 C 4.256749 2.911985 3.345732 3.825851 2.473112 22 H 4.731504 3.300843 3.429197 4.137867 2.706116 23 H 5.195215 3.936339 4.431278 4.661911 3.453621 6 7 8 9 10 6 H 0.000000 7 O 2.899142 0.000000 8 O 4.352228 4.419497 0.000000 9 O 3.159051 2.220414 2.220408 0.000000 10 C 3.312620 4.623034 3.158993 3.460880 0.000000 11 C 3.874211 4.280860 3.518908 3.361279 1.504092 12 C 3.435667 3.518931 4.280276 3.360901 2.393093 13 C 2.197299 3.158877 4.622892 3.460716 2.577876 14 H 4.230672 5.513736 3.021368 4.006987 1.118366 15 H 4.908901 4.992958 3.647064 3.850265 2.254608 16 H 4.225956 3.651831 4.997594 3.855632 3.447587 17 H 2.535003 3.021354 5.513758 4.006975 3.695894 18 C 3.345747 5.282287 4.600417 4.632376 1.533205 19 H 4.431317 6.183459 5.297301 5.502000 2.173069 20 H 3.428750 5.798946 4.841792 5.072059 2.177742 21 C 2.749331 4.600220 5.282363 4.632313 2.506426 22 H 2.502522 4.841574 5.799335 5.072173 3.268941 23 H 3.761573 5.297077 6.183376 5.501827 3.264439 11 12 13 14 15 11 C 0.000000 12 C 1.344150 0.000000 13 C 2.393268 1.504072 0.000000 14 H 2.187780 3.354953 3.695779 0.000000 15 H 1.092134 2.174516 3.444476 2.470190 0.000000 16 H 2.177414 1.095426 2.257103 4.334624 2.632502 17 H 3.355128 2.187777 1.118487 4.813394 4.331626 18 C 2.464037 2.849796 2.506390 2.200817 3.310238 19 H 2.756229 3.269843 3.264507 2.512793 3.339875 20 H 3.438434 3.862767 3.268741 2.538521 4.249543 21 C 2.849814 2.464034 1.533162 3.490586 3.868988 22 H 3.862927 3.438471 2.177768 4.188163 4.911505 23 H 3.269582 2.756142 2.172998 4.170698 4.148319 16 17 18 19 20 16 H 0.000000 17 H 2.471360 0.000000 18 C 3.870586 3.490609 0.000000 19 H 4.148936 4.170739 1.119355 0.000000 20 H 4.913378 4.188078 1.119570 1.806992 0.000000 21 C 3.311097 2.200785 1.525066 2.182644 2.183811 22 H 4.250683 2.538555 2.183866 2.927818 2.305271 23 H 3.338643 2.512597 2.182671 2.302171 2.927951 21 22 23 21 C 0.000000 22 H 1.119591 0.000000 23 H 1.119422 1.807082 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098396 0.9063471 0.6723717 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8755823720 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158954325121 A.U. after 9 cycles Convg = 0.8025D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000812085 -0.000032499 -0.000109770 2 6 -0.000336200 0.000020391 0.000885934 3 1 -0.000046382 -0.000001566 -0.000025779 4 6 -0.000785674 0.000024966 -0.000107132 5 6 -0.000441035 0.000015230 0.000732342 6 1 -0.000007045 -0.000013456 0.000115566 7 8 -0.000861150 0.000245286 -0.000712849 8 8 -0.000847853 -0.000229774 -0.000716480 9 8 -0.002169631 -0.000007222 -0.002461649 10 6 -0.000086100 -0.000186544 0.000198617 11 6 0.002839821 0.000644148 -0.000195512 12 6 0.003114759 0.000732863 0.001447358 13 6 -0.000110471 0.000259886 0.000298145 14 1 -0.000062484 0.000043150 -0.000010962 15 1 0.000462636 -0.000629424 0.000951190 16 1 0.000494944 -0.000745797 -0.000899882 17 1 -0.000089927 -0.000121529 -0.000034085 18 6 -0.000168844 -0.000042650 0.000226393 19 1 -0.000008724 0.000002145 0.000075540 20 1 0.000030948 -0.000015376 0.000014105 21 6 -0.000107008 0.000046697 0.000251274 22 1 0.000027312 0.000007633 0.000031690 23 1 -0.000029805 -0.000016556 0.000045946 ------------------------------------------------------------------- Cartesian Forces: Max 0.003114759 RMS 0.000768377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000099830 Magnitude of corrector gradient = 0.0059445813 Magnitude of analytic gradient = 0.0063826226 Magnitude of difference = 0.0023142702 Angle between gradients (degrees)= 21.2593 Pt 20 Step number 15 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339962 -1.141584 -0.215903 2 6 0 -0.000778 -0.774485 -0.815350 3 1 0 0.086929 -1.192166 -1.849109 4 6 0 -1.339843 1.141723 -0.215828 5 6 0 -0.000385 0.774649 -0.814989 6 1 0 0.086971 1.192159 -1.848986 7 8 0 -1.877549 2.209830 0.024590 8 8 0 -1.877693 -2.209646 0.024653 9 8 0 -2.067567 0.000104 0.130231 10 6 0 1.143861 -1.288990 0.074592 11 6 0 0.956514 -0.672256 1.433497 12 6 0 0.956465 0.671906 1.433745 13 6 0 1.143604 1.288856 0.074754 14 1 0 1.135295 -2.406416 0.111584 15 1 0 0.826839 -1.317288 2.308713 16 1 0 0.822035 1.314736 2.306022 17 1 0 1.135034 2.406290 0.112076 18 6 0 2.454976 -0.762447 -0.520571 19 1 0 3.312316 -1.151116 0.085372 20 1 0 2.572568 -1.152384 -1.563487 21 6 0 2.455017 0.762624 -0.520249 22 1 0 2.572598 1.152959 -1.563001 23 1 0 3.312329 1.151020 0.085769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512451 0.000000 3 H 2.169318 1.118396 0.000000 4 C 2.283307 2.413374 3.185957 0.000000 5 C 2.413570 1.549134 2.223823 1.512576 0.000000 6 H 3.185820 2.223464 2.384325 2.169227 1.118524 7 O 3.402766 3.624073 4.352413 1.219747 2.507665 8 O 1.219745 2.507608 2.899309 3.402762 3.624265 9 O 1.397380 2.401193 3.159296 1.397366 2.401375 10 C 2.505093 1.538477 2.197068 3.487334 2.521757 11 C 2.866111 2.446257 3.435403 3.359174 2.839873 12 C 3.359115 2.840209 3.874014 2.866156 2.446001 13 C 3.487064 2.521760 3.312594 2.504714 1.537778 14 H 2.798919 2.193871 2.533337 4.338525 3.502496 15 H 3.331604 3.277096 4.224999 4.136975 3.849418 16 H 4.131324 3.845104 4.908162 3.326166 3.272427 17 H 4.338270 3.502502 4.230090 2.798512 2.193372 18 C 3.825980 2.473412 2.749058 4.256686 2.911724 19 H 4.662032 3.453946 3.761253 5.195230 3.936141 20 H 4.138114 2.706405 2.502312 4.731392 3.300574 21 C 4.256818 2.912168 3.345880 3.825879 2.473058 22 H 4.731566 3.300953 3.429288 4.137897 2.706082 23 H 5.195272 3.936530 4.431420 4.661947 3.453562 6 7 8 9 10 6 H 0.000000 7 O 2.899186 0.000000 8 O 4.352321 4.419476 0.000000 9 O 3.159166 2.220395 2.220404 0.000000 10 C 3.312592 4.623112 3.159097 3.460944 0.000000 11 C 3.873866 4.280579 3.518685 3.360898 1.504022 12 C 3.435550 3.518887 4.280342 3.360838 2.393225 13 C 2.196951 3.158809 4.622798 3.460575 2.577846 14 H 4.229960 5.513124 3.020658 4.006247 1.118071 15 H 4.912351 4.997149 3.650717 3.854724 2.256680 16 H 4.221307 3.646077 4.991437 3.848652 3.444161 17 H 2.533439 3.020249 5.512806 4.005835 3.695481 18 C 3.345536 5.282273 4.600400 4.632324 1.533131 19 H 4.431199 6.183393 5.297204 5.501860 2.172860 20 H 3.428787 5.799139 4.841984 5.072254 2.177881 21 C 2.749124 4.600259 5.282394 4.632313 2.506409 22 H 2.502332 4.841615 5.799383 5.072203 3.268962 23 H 3.761369 5.297136 6.183376 5.501805 3.264357 11 12 13 14 15 11 C 0.000000 12 C 1.344161 0.000000 13 C 2.393146 1.504163 0.000000 14 H 2.187859 3.355019 3.695465 0.000000 15 H 1.094937 2.176985 3.447159 2.471583 0.000000 16 H 2.174286 1.091865 2.254470 4.331358 2.632030 17 H 3.354917 2.187872 1.118090 4.812707 4.334194 18 C 2.464124 2.849957 2.506382 2.200867 3.311122 19 H 2.756184 3.269794 3.264489 2.513142 3.338930 20 H 3.438614 3.863058 3.268856 2.538546 4.250729 21 C 2.849827 2.464139 1.533217 3.490515 3.870403 22 H 3.862918 3.438573 2.177781 4.187986 4.913244 23 H 3.269643 2.756208 2.173128 4.170791 4.148697 16 17 18 19 20 16 H 0.000000 17 H 2.470396 0.000000 18 C 3.869214 3.490470 0.000000 19 H 4.148881 4.170900 1.119492 0.000000 20 H 4.911634 4.187861 1.119621 1.807198 0.000000 21 C 3.310478 2.200870 1.525070 2.182690 2.183900 22 H 4.249704 2.538368 2.183866 2.927981 2.305342 23 H 3.340343 2.513366 2.182672 2.302136 2.927962 21 22 23 21 C 0.000000 22 H 1.119606 0.000000 23 H 1.119416 1.807110 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098644 0.9063704 0.6723902 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8817383523 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158949893553 A.U. after 10 cycles Convg = 0.6548D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000797001 -0.000016123 -0.000111123 2 6 -0.000140743 -0.000000818 0.000991596 3 1 -0.000046438 0.000009428 0.000004332 4 6 -0.000783076 0.000035947 -0.000096459 5 6 -0.000612685 -0.000142322 0.000643277 6 1 -0.000020463 0.000008156 0.000062310 7 8 -0.000858900 0.000246664 -0.000716718 8 8 -0.000856436 -0.000246444 -0.000716069 9 8 -0.002177453 0.000005239 -0.002468532 10 6 -0.000345712 0.000002542 0.000085004 11 6 0.003094611 -0.000559276 0.001180091 12 6 0.002838924 -0.000708579 -0.000372615 13 6 -0.000000584 0.000064669 0.000240823 14 1 0.000001339 -0.000134188 0.000047976 15 1 0.000487829 0.000542183 -0.000623096 16 1 0.000476440 0.000744131 0.001103151 17 1 0.000009074 0.000144783 0.000052575 18 6 -0.000082104 -0.000078251 0.000287859 19 1 -0.000048655 0.000029850 0.000012017 20 1 0.000017963 -0.000002501 0.000058784 21 6 -0.000147295 0.000061897 0.000245063 22 1 0.000031583 0.000005069 0.000041039 23 1 -0.000040217 -0.000012056 0.000048719 ------------------------------------------------------------------- Cartesian Forces: Max 0.003094611 RMS 0.000760183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000091707 Magnitude of corrector gradient = 0.0060062313 Magnitude of analytic gradient = 0.0063145578 Magnitude of difference = 0.0022483622 Angle between gradients (degrees)= 20.8348 Pt 20 Step number 16 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339874 -1.141588 -0.215834 2 6 0 -0.000473 -0.774585 -0.815173 3 1 0 0.086910 -1.192229 -1.849164 4 6 0 -1.339804 1.141713 -0.215851 5 6 0 -0.000612 0.774552 -0.815298 6 1 0 0.086679 1.192089 -1.849283 7 8 0 -1.877494 2.209815 0.024625 8 8 0 -1.877654 -2.209640 0.024683 9 8 0 -2.067451 0.000087 0.130351 10 6 0 1.143600 -1.288925 0.074397 11 6 0 0.956294 -0.672359 1.433467 12 6 0 0.956033 0.671811 1.433510 13 6 0 1.143818 1.288900 0.074915 14 1 0 1.136388 -2.406841 0.112399 15 1 0 0.823200 -1.315895 2.306390 16 1 0 0.826519 1.316964 2.309276 17 1 0 1.136297 2.406721 0.113049 18 6 0 2.454963 -0.762450 -0.520585 19 1 0 3.312440 -1.151138 0.084823 20 1 0 2.572194 -1.152308 -1.563507 21 6 0 2.454958 0.762601 -0.520317 22 1 0 2.572355 1.152880 -1.563075 23 1 0 3.312342 1.151099 0.085457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512579 0.000000 3 H 2.169341 1.118570 0.000000 4 C 2.283301 2.413544 3.185986 0.000000 5 C 2.413415 1.549137 2.223682 1.512475 0.000000 6 H 3.185790 2.223687 2.384317 2.169215 1.118518 7 O 3.402757 3.624240 4.352455 1.219746 2.507616 8 O 1.219751 2.507699 2.899300 3.402750 3.624122 9 O 1.397367 2.401361 3.159330 1.397367 2.401223 10 C 2.504712 1.537785 2.196823 3.487053 2.521649 11 C 2.865791 2.445861 3.435369 3.359044 2.840100 12 C 3.358562 2.839637 3.873753 2.865670 2.445989 13 C 3.487195 2.521831 3.312874 2.504912 1.538426 14 H 2.800085 2.194790 2.534643 4.339529 3.503520 15 H 3.327294 3.273471 4.222090 4.132811 3.846241 16 H 4.136898 3.849764 4.912810 3.331657 3.277396 17 H 4.339364 3.503505 4.231304 2.799910 2.195078 18 C 3.825886 2.473074 2.749092 4.256637 2.911886 19 H 4.662029 3.453575 3.761122 5.195281 3.936345 20 H 4.137706 2.705788 2.501965 4.731008 3.300293 21 C 4.256688 2.911875 3.345869 3.825786 2.473253 22 H 4.731297 3.300593 3.429113 4.137647 2.706004 23 H 5.195219 3.936259 4.431406 4.661903 3.453811 6 7 8 9 10 6 H 0.000000 7 O 2.899185 0.000000 8 O 4.352254 4.419455 0.000000 9 O 3.159129 2.220396 2.220379 0.000000 10 C 3.312560 4.622842 3.158824 3.460568 0.000000 11 C 3.874125 4.280435 3.518404 3.360555 1.504097 12 C 3.435578 3.518421 4.279876 3.360192 2.393085 13 C 2.197602 3.158946 4.622943 3.460688 2.577825 14 H 4.231120 5.514046 3.021760 4.007270 1.118585 15 H 4.909386 4.993079 3.646859 3.850042 2.255034 16 H 4.225704 3.650823 4.996885 3.854471 3.447591 17 H 2.535306 3.021511 5.513846 4.007017 3.695855 18 C 3.345807 5.282215 4.600353 4.632214 1.533249 19 H 4.431367 6.183450 5.297275 5.501875 2.173237 20 H 3.428651 5.798772 4.841637 5.071832 2.177676 21 C 2.749428 4.600166 5.282307 4.632168 2.506412 22 H 2.502406 4.841390 5.799146 5.071925 3.268801 23 H 3.761622 5.297073 6.183391 5.501729 3.264549 11 12 13 14 15 11 C 0.000000 12 C 1.344170 0.000000 13 C 2.393192 1.503942 0.000000 14 H 2.187711 3.354990 3.695939 0.000000 15 H 1.092633 2.174980 3.444885 2.470191 0.000000 16 H 2.177451 1.095429 2.256953 4.334629 2.632863 17 H 3.355092 2.187699 1.118496 4.813562 4.332049 18 C 2.464233 2.849980 2.506344 2.200756 3.310701 19 H 2.756718 3.270284 3.264477 2.512519 3.340482 20 H 3.438508 3.862836 3.268667 2.538514 4.249923 21 C 2.849978 2.464236 1.533095 3.490604 3.869503 22 H 3.862954 3.438524 2.177667 4.188176 4.911940 23 H 3.270029 2.756657 2.172924 4.170664 4.149028 16 17 18 19 20 16 H 0.000000 17 H 2.471224 0.000000 18 C 3.870906 3.490561 0.000000 19 H 4.149642 4.170703 1.119314 0.000000 20 H 4.913567 4.187998 1.119562 1.806920 0.000000 21 C 3.311454 2.200716 1.525051 2.182629 2.183774 22 H 4.250879 2.538459 2.183816 2.927762 2.305188 23 H 3.339490 2.512473 2.182672 2.302238 2.927899 21 22 23 21 C 0.000000 22 H 1.119573 0.000000 23 H 1.119375 1.806998 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098477 0.9064233 0.6724170 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8796237751 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158945362798 A.U. after 10 cycles Convg = 0.7897D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000784007 -0.000039050 -0.000099298 2 6 -0.000530707 0.000006434 0.000668056 3 1 -0.000042900 0.000025589 0.000083129 4 6 -0.000802610 0.000023754 -0.000109334 5 6 -0.000219903 0.000090212 0.000896509 6 1 -0.000002682 -0.000008370 0.000094469 7 8 -0.000858055 0.000248420 -0.000713674 8 8 -0.000851553 -0.000239734 -0.000723413 9 8 -0.002185315 -0.000009395 -0.002469654 10 6 0.000079932 -0.000359002 0.000324166 11 6 0.002870601 0.000494867 0.000077153 12 6 0.003125084 0.000664824 0.001518092 13 6 -0.000313429 0.000256238 0.000101311 14 1 -0.000105809 0.000172433 -0.000050312 15 1 0.000478988 -0.000419087 0.000666213 16 1 0.000507338 -0.000751747 -0.000890361 17 1 -0.000100667 -0.000135243 -0.000042073 18 6 -0.000201459 -0.000030560 0.000225779 19 1 -0.000006233 -0.000006677 0.000099223 20 1 0.000035753 -0.000018807 0.000003656 21 6 -0.000116659 0.000032517 0.000258528 22 1 0.000029395 0.000014441 0.000014722 23 1 -0.000005104 -0.000012059 0.000067112 ------------------------------------------------------------------- Cartesian Forces: Max 0.003125084 RMS 0.000766370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000087407 Magnitude of corrector gradient = 0.0059520654 Magnitude of analytic gradient = 0.0063659493 Magnitude of difference = 0.0022112961 Angle between gradients (degrees)= 20.3255 Pt 20 Step number 17 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339880 -1.141582 -0.215911 2 6 0 -0.000795 -0.774482 -0.815506 3 1 0 0.087112 -1.192255 -1.849038 4 6 0 -1.339768 1.141718 -0.215839 5 6 0 -0.000252 0.774681 -0.815031 6 1 0 0.087072 1.192196 -1.849076 7 8 0 -1.877468 2.209809 0.024662 8 8 0 -1.877614 -2.209629 0.024726 9 8 0 -2.067376 0.000104 0.130476 10 6 0 1.143954 -1.288990 0.074615 11 6 0 0.956180 -0.672257 1.433471 12 6 0 0.956137 0.671885 1.433710 13 6 0 1.143550 1.288810 0.074651 14 1 0 1.135162 -2.406294 0.111404 15 1 0 0.825208 -1.316989 2.308101 16 1 0 0.821389 1.314819 2.306066 17 1 0 1.135059 2.406249 0.112029 18 6 0 2.455011 -0.762443 -0.520597 19 1 0 3.312389 -1.151150 0.085301 20 1 0 2.572524 -1.152370 -1.563543 21 6 0 2.455043 0.762615 -0.520284 22 1 0 2.572580 1.152942 -1.563070 23 1 0 3.312383 1.151048 0.085722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512423 0.000000 3 H 2.169327 1.118235 0.000000 4 C 2.283299 2.413353 3.186025 0.000000 5 C 2.413630 1.549163 2.223880 1.512630 0.000000 6 H 3.185896 2.223467 2.384451 2.169304 1.118567 7 O 3.402748 3.624055 4.352513 1.219746 2.507712 8 O 1.219750 2.507605 2.899343 3.402745 3.624332 9 O 1.397384 2.401171 3.159433 1.397365 2.401448 10 C 2.505108 1.538664 2.196978 3.487346 2.521788 11 C 2.865767 2.446253 3.435192 3.358885 2.839745 12 C 3.358810 2.840188 3.873843 2.865821 2.445829 13 C 3.486926 2.521722 3.312450 2.504574 1.537578 14 H 2.798654 2.193712 2.532910 4.338289 3.502292 15 H 3.330016 3.276205 4.223997 4.135533 3.848431 16 H 4.131024 3.845177 4.908103 3.325743 3.272322 17 H 4.338198 3.502504 4.230036 2.798446 2.193259 18 C 3.825935 2.473480 2.748898 4.256648 2.911659 19 H 4.662019 3.454059 3.761085 5.195237 3.936116 20 H 4.138011 2.706350 2.502073 4.731297 3.300451 21 C 4.256765 2.912210 3.345774 3.825832 2.472953 22 H 4.731492 3.300920 3.429180 4.137828 2.705939 23 H 5.195256 3.936627 4.431336 4.661924 3.453485 6 7 8 9 10 6 H 0.000000 7 O 2.899284 0.000000 8 O 4.352417 4.419438 0.000000 9 O 3.159328 2.220373 2.220386 0.000000 10 C 3.312682 4.623103 3.159105 3.460857 0.000000 11 C 3.873841 4.280258 3.518305 3.360322 1.504031 12 C 3.435502 3.518514 4.280012 3.360259 2.393208 13 C 2.196862 3.158685 4.622662 3.460336 2.577800 14 H 4.229787 5.512883 3.020432 4.005917 1.117945 15 H 4.911514 4.995684 3.649089 3.852769 2.256290 16 H 4.221310 3.645496 4.991079 3.847939 3.444306 17 H 2.533403 3.020189 5.512726 4.005678 3.695439 18 C 3.345535 5.282231 4.600366 4.632209 1.533101 19 H 4.431224 6.183392 5.297186 5.501754 2.172837 20 H 3.428701 5.799058 4.841914 5.072137 2.177852 21 C 2.749093 4.600216 5.282347 4.632190 2.506380 22 H 2.502217 4.841569 5.799328 5.072112 3.268947 23 H 3.761351 5.297099 6.183360 5.501680 3.264352 11 12 13 14 15 11 C 0.000000 12 C 1.344142 0.000000 13 C 2.393175 1.504248 0.000000 14 H 2.187872 3.354956 3.695297 0.000000 15 H 1.094445 2.176539 3.446713 2.471465 0.000000 16 H 2.174411 1.092029 2.254702 4.331476 2.631812 17 H 3.354908 2.187892 1.118095 4.812543 4.333732 18 C 2.464348 2.850129 2.506370 2.200835 3.311391 19 H 2.756560 3.270105 3.264565 2.513242 3.339822 20 H 3.438775 3.863177 3.268793 2.538461 4.250864 21 C 2.850018 2.464354 1.533245 3.490430 3.870513 22 H 3.863076 3.438748 2.177778 4.187863 4.913230 23 H 3.269948 2.756549 2.173232 4.170808 4.149243 16 17 18 19 20 16 H 0.000000 17 H 2.470508 0.000000 18 C 3.869595 3.490429 0.000000 19 H 4.149444 4.170919 1.119509 0.000000 20 H 4.911962 4.187793 1.119638 1.807232 0.000000 21 C 3.310892 2.200842 1.525058 2.182721 2.183886 22 H 4.250069 2.538346 2.183866 2.928017 2.305312 23 H 3.340929 2.513356 2.182695 2.302199 2.928003 21 22 23 21 C 0.000000 22 H 1.119631 0.000000 23 H 1.119444 1.807160 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098766 0.9064353 0.6724322 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8880558680 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158941569678 A.U. after 10 cycles Convg = 0.7657D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000810728 -0.000015883 -0.000103037 2 6 -0.000045428 0.000021604 0.001126257 3 1 -0.000055063 -0.000010572 -0.000084477 4 6 -0.000762106 0.000037931 -0.000079623 5 6 -0.000753003 -0.000185905 0.000539626 6 1 -0.000024676 0.000001719 0.000083878 7 8 -0.000859525 0.000250889 -0.000726251 8 8 -0.000850755 -0.000244282 -0.000721565 9 8 -0.002175093 0.000005919 -0.002489350 10 6 -0.000437734 0.000088805 0.000013108 11 6 0.003082211 -0.000399556 0.000913711 12 6 0.002864539 -0.000592066 -0.000346717 13 6 0.000105150 0.000085771 0.000353997 14 1 0.000022098 -0.000211588 0.000069071 15 1 0.000496060 0.000336416 -0.000343327 16 1 0.000488345 0.000679244 0.001005869 17 1 0.000008136 0.000147099 0.000052992 18 6 -0.000079161 -0.000087683 0.000305142 19 1 -0.000055099 0.000036529 0.000005429 20 1 0.000019787 -0.000001266 0.000068179 21 6 -0.000150928 0.000073344 0.000260973 22 1 0.000034188 0.000001158 0.000055957 23 1 -0.000061215 -0.000017630 0.000040159 ------------------------------------------------------------------- Cartesian Forces: Max 0.003082211 RMS 0.000751809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000074480 Magnitude of corrector gradient = 0.0060513773 Magnitude of analytic gradient = 0.0062449928 Magnitude of difference = 0.0020735159 Angle between gradients (degrees)= 19.3329 Pt 20 Step number 18 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339801 -1.141585 -0.215835 2 6 0 -0.000409 -0.774591 -0.815264 3 1 0 0.086889 -1.192228 -1.849373 4 6 0 -1.339723 1.141709 -0.215847 5 6 0 -0.000605 0.774545 -0.815432 6 1 0 0.086728 1.192112 -1.849358 7 8 0 -1.877418 2.209797 0.024692 8 8 0 -1.877578 -2.209621 0.024751 9 8 0 -2.067266 0.000087 0.130581 10 6 0 1.143617 -1.288893 0.074370 11 6 0 0.955915 -0.672355 1.433379 12 6 0 0.955665 0.671831 1.433435 13 6 0 1.143891 1.288888 0.074935 14 1 0 1.136565 -2.406859 0.112472 15 1 0 0.822933 -1.316189 2.306665 16 1 0 0.825214 1.316829 2.308843 17 1 0 1.136372 2.406693 0.113033 18 6 0 2.454985 -0.762442 -0.520616 19 1 0 3.312516 -1.151169 0.084666 20 1 0 2.572108 -1.152275 -1.563562 21 6 0 2.454989 0.762597 -0.520338 22 1 0 2.572253 1.152850 -1.563117 23 1 0 3.312434 1.151128 0.085279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512604 0.000000 3 H 2.169436 1.118670 0.000000 4 C 2.283294 2.413559 3.186046 0.000000 5 C 2.413403 1.549136 2.223710 1.512464 0.000000 6 H 3.185832 2.223705 2.384340 2.169253 1.118478 7 O 3.402740 3.624259 4.352516 1.219748 2.507625 8 O 1.219749 2.507728 2.899406 3.402733 3.624110 9 O 1.397363 2.401384 3.159464 1.397366 2.401210 10 C 2.504652 1.537775 2.196999 3.486980 2.521659 11 C 2.865378 2.445691 3.435395 3.358680 2.840000 12 C 3.358233 2.839518 3.873799 2.865262 2.445895 13 C 3.487186 2.521869 3.313028 2.504906 1.538562 14 H 2.800195 2.194927 2.534953 4.339601 3.503640 15 H 3.327297 3.273784 4.222532 4.132967 3.846670 16 H 4.135829 3.849122 4.912357 3.330418 3.276758 17 H 4.339338 3.503508 4.231392 2.799892 2.195147 18 C 3.825838 2.473039 2.749216 4.256581 2.911901 19 H 4.662021 3.453572 3.761232 5.195279 3.936410 20 H 4.137574 2.705632 2.501920 4.730870 3.300180 21 C 4.256649 2.911856 3.345978 3.825740 2.473291 22 H 4.731149 3.300440 3.429048 4.137490 2.705873 23 H 5.195237 3.936280 4.431517 4.661902 3.453886 6 7 8 9 10 6 H 0.000000 7 O 2.899243 0.000000 8 O 4.352306 4.419418 0.000000 9 O 3.159236 2.220376 2.220358 0.000000 10 C 3.312571 4.622764 3.158769 3.460404 0.000000 11 C 3.874027 4.280067 3.517969 3.359923 1.504081 12 C 3.435473 3.517990 4.279535 3.359580 2.393078 13 C 2.197695 3.158940 4.622916 3.460583 2.577781 14 H 4.231257 5.514101 3.021863 4.007275 1.118638 15 H 4.909796 4.993182 3.646657 3.849828 2.255377 16 H 4.225110 3.649514 4.995799 3.852931 3.447324 17 H 2.535337 3.021507 5.513804 4.006914 3.695795 18 C 3.345815 5.282166 4.600310 4.632090 1.533246 19 H 4.431380 6.183454 5.297261 5.501777 2.173291 20 H 3.428549 5.798652 4.841531 5.071672 2.177630 21 C 2.749444 4.600130 5.282266 4.632052 2.506388 22 H 2.502262 4.841265 5.799011 5.071747 3.268711 23 H 3.761606 5.297076 6.183407 5.501647 3.264596 11 12 13 14 15 11 C 0.000000 12 C 1.344186 0.000000 13 C 2.393152 1.503898 0.000000 14 H 2.187678 3.354996 3.695945 0.000000 15 H 1.093085 2.175402 3.445295 2.470305 0.000000 16 H 2.177239 1.095162 2.256697 4.334379 2.633020 17 H 3.355058 2.187662 1.118479 4.813552 4.332449 18 C 2.464432 2.850161 2.506313 2.200713 3.311155 19 H 2.757146 3.270665 3.264492 2.512427 3.341038 20 H 3.438614 3.862932 3.268601 2.538476 4.250311 21 C 2.850144 2.464435 1.533073 3.490579 3.870000 22 H 3.863019 3.438614 2.177600 4.188118 4.912381 23 H 3.270420 2.757102 2.172939 4.170662 4.149678 16 17 18 19 20 16 H 0.000000 17 H 2.471074 0.000000 18 C 3.871093 3.490511 0.000000 19 H 4.150259 4.170706 1.119301 0.000000 20 H 4.913618 4.187906 1.119564 1.806893 0.000000 21 C 3.311738 2.200673 1.525039 2.182632 2.183750 22 H 4.251013 2.538376 2.183782 2.927744 2.305124 23 H 3.340353 2.512460 2.182677 2.302298 2.927870 21 22 23 21 C 0.000000 22 H 1.119570 0.000000 23 H 1.119348 1.806954 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098559 0.9064863 0.6724562 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8838508603 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158937455144 A.U. after 10 cycles Convg = 0.6786D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000767410 -0.000039204 -0.000091100 2 6 -0.000565736 -0.000016200 0.000595784 3 1 -0.000040626 0.000042649 0.000149081 4 6 -0.000806607 0.000025684 -0.000103493 5 6 -0.000163083 0.000104445 0.000945540 6 1 -0.000003090 -0.000003113 0.000080051 7 8 -0.000855211 0.000250412 -0.000717856 8 8 -0.000853298 -0.000247345 -0.000728942 9 8 -0.002192566 -0.000008469 -0.002482258 10 6 0.000083501 -0.000407015 0.000330831 11 6 0.002912855 0.000340144 0.000311348 12 6 0.003114176 0.000519542 0.001411562 13 6 -0.000379945 0.000250969 0.000024997 14 1 -0.000117703 0.000203906 -0.000060410 15 1 0.000493082 -0.000228321 0.000411998 16 1 0.000517137 -0.000643265 -0.000736149 17 1 -0.000100113 -0.000124837 -0.000040631 18 6 -0.000211462 -0.000027032 0.000235709 19 1 -0.000005861 -0.000008236 0.000108336 20 1 0.000037695 -0.000020172 0.000001900 21 6 -0.000131641 0.000026900 0.000264255 22 1 0.000032132 0.000017610 0.000008249 23 1 0.000003774 -0.000009056 0.000081197 ------------------------------------------------------------------- Cartesian Forces: Max 0.003114176 RMS 0.000757875 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000065009 Magnitude of corrector gradient = 0.0059579999 Magnitude of analytic gradient = 0.0062953831 Magnitude of difference = 0.0019382033 Angle between gradients (degrees)= 17.9289 Pt 20 Step number 19 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339805 -1.141580 -0.215912 2 6 0 -0.000734 -0.774500 -0.815588 3 1 0 0.087246 -1.192328 -1.849028 4 6 0 -1.339703 1.141712 -0.215855 5 6 0 -0.000208 0.774686 -0.815137 6 1 0 0.087118 1.192219 -1.849186 7 8 0 -1.877396 2.209790 0.024727 8 8 0 -1.877545 -2.209614 0.024790 9 8 0 -2.067206 0.000102 0.130695 10 6 0 1.143968 -1.288967 0.074579 11 6 0 0.955851 -0.672262 1.433433 12 6 0 0.955794 0.671868 1.433655 13 6 0 1.143581 1.288789 0.074626 14 1 0 1.135278 -2.406280 0.111423 15 1 0 0.823750 -1.316754 2.307579 16 1 0 0.820979 1.315028 2.306253 17 1 0 1.135226 2.406254 0.112092 18 6 0 2.455038 -0.762438 -0.520628 19 1 0 3.312477 -1.151189 0.085137 20 1 0 2.572422 -1.152337 -1.563608 21 6 0 2.455065 0.762607 -0.520320 22 1 0 2.572499 1.152912 -1.563140 23 1 0 3.312459 1.151087 0.085590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512439 0.000000 3 H 2.169359 1.118177 0.000000 4 C 2.283292 2.413376 3.186092 0.000000 5 C 2.413642 1.549185 2.223898 1.512645 0.000000 6 H 3.185955 2.223516 2.384546 2.169364 1.118578 7 O 3.402733 3.624082 4.352606 1.219747 2.507734 8 O 1.219753 2.507630 2.899391 3.402730 3.624350 9 O 1.397386 2.401201 3.159566 1.397366 2.401470 10 C 2.505042 1.538641 2.196875 3.487287 2.521784 11 C 2.865421 2.446140 3.435039 3.358604 2.839679 12 C 3.358487 2.840074 3.873707 2.865474 2.445726 13 C 3.486877 2.521725 3.312436 2.504538 1.537607 14 H 2.798688 2.193760 2.532868 4.338305 3.502340 15 H 3.328612 3.275360 4.223186 4.134284 3.847646 16 H 4.131008 3.845417 4.908315 3.325600 3.272521 17 H 4.338259 3.502597 4.230135 2.798551 2.193394 18 C 3.825890 2.473452 2.748798 4.256611 2.911652 19 H 4.662022 3.454065 3.760957 5.195264 3.936162 20 H 4.137865 2.706183 2.501832 4.731155 3.300311 21 C 4.256716 2.912186 3.345714 3.825792 2.472939 22 H 4.731367 3.300799 3.429047 4.137708 2.705805 23 H 5.195266 3.936655 4.431291 4.661928 3.453513 6 7 8 9 10 6 H 0.000000 7 O 2.899365 0.000000 8 O 4.352488 4.419404 0.000000 9 O 3.159460 2.220356 2.220367 0.000000 10 C 3.312716 4.623032 3.159051 3.460705 0.000000 11 C 3.873832 4.279949 3.517934 3.359773 1.504060 12 C 3.435464 3.518131 4.279678 3.359688 2.393193 13 C 2.196929 3.158644 4.622608 3.460204 2.577756 14 H 4.229873 5.512878 3.020478 4.005865 1.117955 15 H 4.910831 4.994408 3.647645 3.851046 2.256014 16 H 4.221530 3.645160 4.991012 3.847557 3.444631 17 H 2.533580 3.020285 5.512771 4.005681 3.695422 18 C 3.345564 5.282190 4.600334 4.632103 1.533105 19 H 4.431265 6.183414 5.297191 5.501685 2.172908 20 H 3.428591 5.798930 4.841802 5.071975 2.177799 21 C 2.749114 4.600177 5.282305 4.632080 2.506359 22 H 2.502097 4.841474 5.799223 5.071973 3.268883 23 H 3.761367 5.297089 6.183377 5.501600 3.264405 11 12 13 14 15 11 C 0.000000 12 C 1.344130 0.000000 13 C 2.393182 1.504266 0.000000 14 H 2.187858 3.354923 3.695262 0.000000 15 H 1.094053 2.176188 3.446335 2.471278 0.000000 16 H 2.174701 1.092363 2.254977 4.331766 2.631784 17 H 3.354903 2.187880 1.118124 4.812534 4.333355 18 C 2.464558 2.850296 2.506347 2.200790 3.311664 19 H 2.756984 3.270473 3.264615 2.513194 3.340722 20 H 3.438900 3.863263 3.268714 2.538403 4.250997 21 C 2.850201 2.464562 1.533238 3.490385 3.870651 22 H 3.863192 3.438883 2.177738 4.187793 4.913230 23 H 3.270303 2.756955 2.173273 4.170809 4.149837 16 17 18 19 20 16 H 0.000000 17 H 2.470600 0.000000 18 C 3.870047 3.490393 0.000000 19 H 4.150078 4.170917 1.119500 0.000000 20 H 4.912359 4.187729 1.119647 1.807219 0.000000 21 C 3.311332 2.200794 1.525045 2.182739 2.183857 22 H 4.250447 2.538311 2.183848 2.928013 2.305248 23 H 3.341511 2.513263 2.182715 2.302276 2.928015 21 22 23 21 C 0.000000 22 H 1.119643 0.000000 23 H 1.119450 1.807167 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098835 0.9064943 0.6724698 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8926245460 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158934038016 A.U. after 10 cycles Convg = 0.6289D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000810700 -0.000019275 -0.000091743 2 6 -0.000071728 0.000041079 0.001138697 3 1 -0.000061084 -0.000018001 -0.000119732 4 6 -0.000752199 0.000037437 -0.000068307 5 6 -0.000757901 -0.000179975 0.000535533 6 1 -0.000025621 -0.000003328 0.000095930 7 8 -0.000858396 0.000252655 -0.000733407 8 8 -0.000846486 -0.000242365 -0.000728637 9 8 -0.002172405 0.000004436 -0.002508556 10 6 -0.000412993 0.000077449 0.000033268 11 6 0.003062205 -0.000255163 0.000701558 12 6 0.002902956 -0.000434850 -0.000200076 13 6 0.000096820 0.000104842 0.000371466 14 1 0.000016380 -0.000207086 0.000065584 15 1 0.000505466 0.000171826 -0.000121631 16 1 0.000502424 0.000539690 0.000817423 17 1 -0.000002404 0.000128606 0.000045416 18 6 -0.000095138 -0.000088325 0.000309987 19 1 -0.000058241 0.000036686 0.000012979 20 1 0.000024093 -0.000002111 0.000069474 21 6 -0.000153605 0.000076084 0.000273081 22 1 0.000036693 0.000000719 0.000061146 23 1 -0.000068138 -0.000021030 0.000040550 ------------------------------------------------------------------- Cartesian Forces: Max 0.003062205 RMS 0.000740776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000049107 Magnitude of corrector gradient = 0.0060603964 Magnitude of analytic gradient = 0.0061533465 Magnitude of difference = 0.0017005531 Angle between gradients (degrees)= 15.9833 Pt 20 Step number 20 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Thu Dec 15 17:25:51 2011. Job cpu time: 0 days 0 hours 2 minutes 3.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1