Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10044106/Gau-23275.inp" -scrdir="/home/scan-user-1/run/10044106/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23276. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 22-Feb-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1268032.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=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=1,13=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; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.85903 -1.06919 -0.29464 C 1.59841 -1.51784 0.03983 C 0.57102 -0.60203 0.40385 C 0.86296 0.78588 0.4008 C 2.16246 1.22665 0.01088 C 3.14711 0.31859 -0.3105 H -1.15505 -0.79152 1.68106 H 3.64717 -1.77643 -0.55564 H 1.37555 -2.58412 0.03885 C -0.77328 -1.07829 0.68467 C -0.16958 1.73972 0.66531 H 2.36686 2.29747 -0.01707 H 4.14583 0.65222 -0.58635 H -0.0803 2.76039 0.3106 S -2.0404 -0.299 -0.53785 O -1.41446 1.09767 -0.76229 O -3.25829 -0.34822 0.27295 H -0.91777 1.5771 1.4335 H -0.90265 -2.16767 0.61419 Add virtual bond connecting atoms S15 and C10 Dist= 3.64D+00. Add virtual bond connecting atoms O16 and C11 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3792 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4175 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4236 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4183 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4536 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4265 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4303 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3775 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1049 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.9255 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0993 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(11,16) 2.0 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0846 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.5469 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4639 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4605 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.5038 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.035 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8206 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.3428 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 118.834 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.7126 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4005 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.7584 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3706 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.2374 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1386 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.7475 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 118.7603 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.4883 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8373 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.3009 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.8597 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 114.1257 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 110.6917 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 114.9068 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 103.8948 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 105.9246 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 106.4348 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 120.5192 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 95.9266 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 121.9357 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 96.8883 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 115.4457 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 91.6074 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 101.0264 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 100.4989 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 116.5739 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 115.9856 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.3979 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2031 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9145 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4845 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.037 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4288 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7291 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2633 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.7585 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 176.6705 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8335 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -3.9216 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.186 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 175.4123 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -174.7108 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.4845 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 123.99 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -119.2392 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 1.3463 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -60.1824 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 56.5884 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 177.1739 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -2.5554 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 178.1596 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -176.7875 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 3.9275 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -156.6178 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -55.0127 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 40.6077 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 17.5639 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 119.1691 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -145.2105 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.945 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -178.5977 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -178.7824 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.6749 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -33.5024 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) -153.4784 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 89.4217 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -30.5543 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -159.0073 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) 81.0167 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) 68.4506 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) -169.7593 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) -53.8887 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) -22.2353 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) 85.5252 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859027 -1.069194 -0.294640 2 6 0 1.598406 -1.517839 0.039834 3 6 0 0.571018 -0.602027 0.403847 4 6 0 0.862958 0.785882 0.400803 5 6 0 2.162460 1.226652 0.010876 6 6 0 3.147109 0.318591 -0.310496 7 1 0 -1.155053 -0.791517 1.681060 8 1 0 3.647173 -1.776433 -0.555640 9 1 0 1.375546 -2.584121 0.038845 10 6 0 -0.773283 -1.078292 0.684672 11 6 0 -0.169577 1.739715 0.665308 12 1 0 2.366859 2.297473 -0.017074 13 1 0 4.145826 0.652221 -0.586351 14 1 0 -0.080302 2.760388 0.310603 15 16 0 -2.040398 -0.299000 -0.537851 16 8 0 -1.414462 1.097674 -0.762293 17 8 0 -3.258285 -0.348220 0.272951 18 1 0 -0.917768 1.577097 1.433497 19 1 0 -0.902646 -2.167672 0.614185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379246 0.000000 3 C 2.437440 1.423637 0.000000 4 C 2.812337 2.445059 1.418284 0.000000 5 C 2.418565 2.802004 2.455846 1.426544 0.000000 6 C 1.417459 2.427692 2.827378 2.437551 1.377457 7 H 4.482559 3.286747 2.155574 2.863497 4.227105 8 H 1.090634 2.149164 3.429661 3.902832 3.397622 9 H 2.146376 1.089323 2.170066 3.427927 3.891273 10 C 3.762022 2.496783 1.453560 2.496600 3.792803 11 C 4.240744 3.758808 2.469939 1.430346 2.475866 12 H 3.413754 3.892347 3.436469 2.172843 1.090513 13 H 2.168921 3.404499 3.915722 3.430679 2.149510 14 H 4.865354 4.603760 3.426185 2.190103 2.733526 15 S 4.965553 3.880745 2.792510 3.238444 4.504745 16 O 4.814221 4.069606 2.861992 2.576169 3.661802 17 O 6.185747 5.000980 3.839937 4.276351 5.650963 18 H 4.924784 4.225169 2.832886 2.205326 3.410933 19 H 4.022785 2.647154 2.160364 3.447662 4.613057 6 7 8 9 10 6 C 0.000000 7 H 4.869007 0.000000 8 H 2.167783 5.388345 0.000000 9 H 3.418510 3.509164 2.483156 0.000000 10 C 4.279149 1.104888 4.643943 2.702236 0.000000 11 C 3.737940 2.900009 5.331190 4.634158 2.882013 12 H 2.147291 4.982909 4.304180 4.981545 4.663553 13 H 1.088504 5.943471 2.479508 4.305721 5.367291 14 H 4.094425 3.955916 5.935250 5.545910 3.918624 15 S 5.229086 2.439257 5.876358 4.150064 1.925471 16 O 4.649626 3.099405 5.824375 4.688452 2.690659 17 O 6.466384 2.569605 7.100120 5.150383 2.622547 18 H 4.598758 2.393308 6.003459 4.951775 2.762735 19 H 4.841183 1.759470 4.714065 2.386337 1.099296 11 12 13 14 15 11 C 0.000000 12 H 2.685190 0.000000 13 H 4.622986 2.489107 0.000000 14 H 1.084232 2.512023 4.807188 0.000000 15 S 3.017271 5.141672 6.259117 3.731180 0.000000 16 O 2.000000 4.036491 5.580877 2.386568 1.546890 17 O 3.748804 6.223026 7.520648 4.445721 1.463923 18 H 1.084596 3.662222 5.529482 1.833690 2.943850 19 H 3.975887 5.570069 5.905942 5.005416 2.472570 16 17 18 19 16 O 0.000000 17 O 2.561645 0.000000 18 H 2.301748 3.245263 0.000000 19 H 3.580382 2.995978 3.833379 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859027 -1.069194 -0.294640 2 6 0 1.598406 -1.517839 0.039834 3 6 0 0.571018 -0.602027 0.403847 4 6 0 0.862958 0.785882 0.400803 5 6 0 2.162460 1.226652 0.010876 6 6 0 3.147109 0.318591 -0.310496 7 1 0 -1.155053 -0.791517 1.681060 8 1 0 3.647173 -1.776433 -0.555640 9 1 0 1.375546 -2.584121 0.038845 10 6 0 -0.773283 -1.078292 0.684672 11 6 0 -0.169577 1.739715 0.665308 12 1 0 2.366859 2.297473 -0.017074 13 1 0 4.145826 0.652221 -0.586351 14 1 0 -0.080302 2.760388 0.310603 15 16 0 -2.040398 -0.299000 -0.537851 16 8 0 -1.414462 1.097674 -0.762293 17 8 0 -3.258285 -0.348220 0.272951 18 1 0 -0.917768 1.577097 1.433497 19 1 0 -0.902646 -2.167672 0.614185 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2905582 0.6804927 0.5756378 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.9459396998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.121608991237E-01 A.U. after 22 cycles NFock= 21 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=5.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=8.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.74D-04 Max=5.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=1.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.54D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.66D-06 Max=1.02D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.30D-07 Max=7.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.56D-07 Max=1.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.81D-08 Max=5.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.15D-08 Max=8.47D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.08D-09 Max=1.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.14228 -1.11396 -1.03212 -1.00291 -0.99979 Alpha occ. eigenvalues -- -0.91148 -0.87080 -0.79344 -0.76587 -0.71611 Alpha occ. eigenvalues -- -0.64523 -0.61744 -0.59601 -0.57539 -0.54916 Alpha occ. eigenvalues -- -0.54091 -0.53099 -0.52546 -0.51686 -0.49105 Alpha occ. eigenvalues -- -0.47605 -0.46716 -0.45418 -0.43342 -0.40396 Alpha occ. eigenvalues -- -0.39921 -0.37559 -0.35766 -0.30320 Alpha virt. eigenvalues -- -0.05092 -0.00688 0.00835 0.04029 0.05974 Alpha virt. eigenvalues -- 0.07865 0.08943 0.12547 0.13114 0.15315 Alpha virt. eigenvalues -- 0.15791 0.15983 0.16115 0.17265 0.18570 Alpha virt. eigenvalues -- 0.18883 0.18984 0.19380 0.19792 0.20695 Alpha virt. eigenvalues -- 0.21245 0.21326 0.22299 0.25426 0.26146 Alpha virt. eigenvalues -- 0.27357 0.27631 0.30607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.048765 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259940 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.798019 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.175957 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.061551 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.215559 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.796383 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855771 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836949 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.630416 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.942412 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854832 13 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841975 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850721 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.737177 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.684613 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.743757 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850967 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.814237 Mulliken charges: 1 1 C -0.048765 2 C -0.259940 3 C 0.201981 4 C -0.175957 5 C -0.061551 6 C -0.215559 7 H 0.203617 8 H 0.144229 9 H 0.163051 10 C -0.630416 11 C 0.057588 12 H 0.145168 13 H 0.158025 14 H 0.149279 15 S 1.262823 16 O -0.684613 17 O -0.743757 18 H 0.149033 19 H 0.185763 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095464 2 C -0.096888 3 C 0.201981 4 C -0.175957 5 C 0.083617 6 C -0.057533 10 C -0.241036 11 C 0.355899 15 S 1.262823 16 O -0.684613 17 O -0.743757 APT charges: 1 1 C -0.048765 2 C -0.259940 3 C 0.201981 4 C -0.175957 5 C -0.061551 6 C -0.215559 7 H 0.203617 8 H 0.144229 9 H 0.163051 10 C -0.630416 11 C 0.057588 12 H 0.145168 13 H 0.158025 14 H 0.149279 15 S 1.262823 16 O -0.684613 17 O -0.743757 18 H 0.149033 19 H 0.185763 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095464 2 C -0.096888 3 C 0.201981 4 C -0.175957 5 C 0.083617 6 C -0.057533 10 C -0.241036 11 C 0.355899 15 S 1.262823 16 O -0.684613 17 O -0.743757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3065 Y= -0.0561 Z= 0.3655 Tot= 5.3194 N-N= 3.389459396998D+02 E-N=-6.064949135960D+02 KE=-3.420588008806D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 136.247 14.332 106.452 -4.718 2.814 40.642 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019965 0.000041040 0.000001743 2 6 -0.000027779 -0.000007729 0.000007618 3 6 0.000031661 0.000002604 -0.000010903 4 6 -0.000023476 0.000075492 0.000009652 5 6 -0.000045188 0.000020138 0.000016301 6 6 -0.000010423 -0.000047819 -0.000001128 7 1 -0.000009844 0.000016940 -0.000011046 8 1 -0.000004237 -0.000001576 0.000002284 9 1 0.000006082 0.000002954 -0.000010008 10 6 -0.000035954 -0.000043121 0.000006893 11 6 -0.036839377 -0.019118776 -0.042344288 12 1 -0.000002990 -0.000011842 -0.000008500 13 1 -0.000002522 0.000003919 0.000003173 14 1 -0.000014133 -0.000011341 -0.000013861 15 16 0.000023676 -0.000013006 0.000038337 16 8 0.036912942 0.019077724 0.042338331 17 8 0.000021307 0.000001900 -0.000007573 18 1 0.000000966 0.000006025 -0.000009823 19 1 -0.000000676 0.000006476 -0.000007202 ------------------------------------------------------------------- Cartesian Forces: Max 0.042344288 RMS 0.011109336 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054513314 RMS 0.005659119 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04945 0.00288 0.00774 0.00961 0.01184 Eigenvalues --- 0.01216 0.01809 0.02050 0.02249 0.02548 Eigenvalues --- 0.02756 0.03005 0.03014 0.03351 0.03807 Eigenvalues --- 0.04328 0.05098 0.05934 0.06426 0.07043 Eigenvalues --- 0.07624 0.09633 0.10613 0.10952 0.11069 Eigenvalues --- 0.11153 0.12037 0.13126 0.14099 0.15106 Eigenvalues --- 0.15558 0.16276 0.16668 0.25319 0.25576 Eigenvalues --- 0.25756 0.26239 0.26484 0.26851 0.27188 Eigenvalues --- 0.27794 0.28039 0.28842 0.38605 0.41159 Eigenvalues --- 0.47122 0.48901 0.50977 0.52758 0.57391 Eigenvalues --- 0.68391 Eigenvectors required to have negative eigenvalues: R17 R19 D29 D32 R14 1 -0.85269 0.19749 0.18686 0.17833 -0.15594 A30 R9 D17 D20 A26 1 0.13678 0.12069 -0.10945 -0.10007 0.08665 RFO step: Lambda0=3.158569849D-02 Lambda=-1.09457439D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.05087074 RMS(Int)= 0.00241115 Iteration 2 RMS(Cart)= 0.00226821 RMS(Int)= 0.00091050 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00091049 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60640 0.00005 0.00000 -0.01888 -0.01881 2.58759 R2 2.67861 0.00005 0.00000 0.02210 0.02221 2.70082 R3 2.06100 0.00000 0.00000 0.00047 0.00047 2.06147 R4 2.69028 -0.00007 0.00000 0.02372 0.02369 2.71398 R5 2.05852 0.00000 0.00000 0.00072 0.00072 2.05925 R6 2.68017 -0.00210 0.00000 0.01212 0.01250 2.69267 R7 2.74683 -0.00184 0.00000 -0.03781 -0.03737 2.70946 R8 2.69578 -0.00006 0.00000 0.02895 0.02887 2.72465 R9 2.70296 -0.00025 0.00000 -0.05058 -0.05051 2.65245 R10 2.60302 0.00004 0.00000 -0.02069 -0.02066 2.58236 R11 2.06077 -0.00001 0.00000 0.00056 0.00056 2.06133 R12 2.05697 0.00000 0.00000 -0.00024 -0.00024 2.05673 R13 2.08794 0.00000 0.00000 -0.00845 -0.00845 2.07948 R14 3.63861 -0.00346 0.00000 0.10272 0.10282 3.74144 R15 2.07737 -0.00001 0.00000 -0.00626 -0.00626 2.07111 R16 2.04890 -0.00001 0.00000 -0.00146 -0.00146 2.04745 R17 3.77945 -0.05451 0.00000 0.19421 0.19381 3.97326 R18 2.04959 -0.00001 0.00000 -0.00155 -0.00155 2.04804 R19 2.92320 0.00179 0.00000 -0.08195 -0.08246 2.84073 R20 2.76641 -0.00002 0.00000 -0.01105 -0.01105 2.75536 A1 2.10243 -0.00012 0.00000 0.00149 0.00155 2.10399 A2 2.10319 0.00006 0.00000 0.00791 0.00788 2.11107 A3 2.07755 0.00007 0.00000 -0.00940 -0.00943 2.06812 A4 2.10872 -0.00031 0.00000 0.00640 0.00632 2.11503 A5 2.10038 0.00014 0.00000 0.00581 0.00585 2.10623 A6 2.07404 0.00016 0.00000 -0.01224 -0.01220 2.06185 A7 2.07193 0.00049 0.00000 -0.00693 -0.00699 2.06494 A8 2.10139 0.00177 0.00000 -0.00596 -0.00566 2.09573 A9 2.10763 -0.00228 0.00000 0.01084 0.01014 2.11777 A10 2.08341 0.00024 0.00000 -0.00715 -0.00694 2.07647 A11 2.09854 -0.00037 0.00000 0.01138 0.01044 2.10898 A12 2.09681 0.00005 0.00000 -0.00542 -0.00475 2.09206 A13 2.10744 -0.00017 0.00000 0.00630 0.00612 2.11357 A14 2.07276 0.00008 0.00000 -0.01403 -0.01395 2.05881 A15 2.10292 0.00010 0.00000 0.00769 0.00778 2.11069 A16 2.09155 -0.00012 0.00000 -0.00043 -0.00041 2.09114 A17 2.08219 0.00006 0.00000 -0.00894 -0.00895 2.07324 A18 2.10940 0.00005 0.00000 0.00937 0.00936 2.11876 A19 1.99187 0.00228 0.00000 0.04712 0.04484 2.03671 A20 1.93193 -0.00424 0.00000 -0.02927 -0.02870 1.90323 A21 2.00550 -0.00022 0.00000 0.02084 0.02013 2.02563 A22 1.81331 -0.00127 0.00000 -0.05872 -0.05787 1.75544 A23 1.84873 -0.00042 0.00000 0.02294 0.02110 1.86983 A24 1.85764 0.00405 0.00000 -0.01258 -0.01280 1.84483 A25 2.10346 -0.00094 0.00000 0.01787 0.01604 2.11949 A26 1.67424 0.00304 0.00000 -0.04493 -0.04442 1.62982 A27 2.12818 0.00060 0.00000 0.02860 0.02268 2.15086 A28 1.69102 -0.00255 0.00000 0.01717 0.01742 1.70844 A29 2.01491 0.00010 0.00000 -0.00726 -0.01021 2.00470 A30 1.59885 0.00022 0.00000 -0.10780 -0.10615 1.49271 A31 1.76324 -0.00283 0.00000 -0.00512 -0.00585 1.75739 A32 1.75404 0.00144 0.00000 -0.00526 -0.00504 1.74900 A33 2.03460 -0.00127 0.00000 0.05118 0.05186 2.08646 A34 2.02433 0.00682 0.00000 0.00559 0.00526 2.02959 D1 -0.02440 -0.00019 0.00000 -0.00610 -0.00599 -0.03039 D2 3.12768 0.00047 0.00000 -0.00272 -0.00260 3.12508 D3 3.12265 -0.00041 0.00000 -0.00630 -0.00627 3.11638 D4 -0.00846 0.00026 0.00000 -0.00293 -0.00288 -0.01134 D5 0.00065 -0.00052 0.00000 0.00153 0.00154 0.00219 D6 -3.13162 -0.00006 0.00000 0.00189 0.00182 -3.12980 D7 3.13686 -0.00031 0.00000 0.00179 0.00187 3.13873 D8 0.00460 0.00016 0.00000 0.00214 0.00215 0.00674 D9 0.01324 0.00122 0.00000 0.00358 0.00342 0.01666 D10 3.08348 0.00085 0.00000 -0.02859 -0.02830 3.05518 D11 -3.13869 0.00056 0.00000 0.00037 0.00022 -3.13846 D12 -0.06844 0.00019 0.00000 -0.03181 -0.03150 -0.09994 D13 0.02070 -0.00151 0.00000 0.00288 0.00292 0.02362 D14 3.06152 -0.00240 0.00000 -0.01105 -0.01077 3.05075 D15 -3.04928 -0.00132 0.00000 0.03589 0.03574 -3.01354 D16 -0.00846 -0.00220 0.00000 0.02196 0.02205 0.01359 D17 2.16403 -0.00106 0.00000 0.13089 0.13209 2.29613 D18 -2.08112 -0.00413 0.00000 0.06643 0.06658 -2.01454 D19 0.02350 -0.00221 0.00000 0.04245 0.04203 0.06552 D20 -1.05038 -0.00131 0.00000 0.09730 0.09866 -0.95172 D21 0.98765 -0.00439 0.00000 0.03284 0.03315 1.02080 D22 3.09227 -0.00246 0.00000 0.00887 0.00859 3.10086 D23 -0.04460 0.00083 0.00000 -0.00750 -0.00742 -0.05202 D24 3.10947 0.00017 0.00000 -0.00391 -0.00386 3.10562 D25 -3.08552 0.00174 0.00000 0.00542 0.00523 -3.08029 D26 0.06855 0.00108 0.00000 0.00902 0.00880 0.07735 D27 -2.73350 -0.00058 0.00000 -0.01943 -0.01933 -2.75282 D28 -0.96015 -0.00191 0.00000 -0.02306 -0.02335 -0.98350 D29 0.70874 0.00038 0.00000 -0.17520 -0.17618 0.53256 D30 0.30655 -0.00146 0.00000 -0.03356 -0.03325 0.27329 D31 2.07989 -0.00279 0.00000 -0.03719 -0.03728 2.04262 D32 -2.53440 -0.00050 0.00000 -0.18933 -0.19011 -2.72451 D33 0.03395 0.00019 0.00000 0.00535 0.00526 0.03920 D34 -3.11712 -0.00028 0.00000 0.00489 0.00487 -3.11225 D35 -3.12034 0.00086 0.00000 0.00154 0.00143 -3.11891 D36 0.01178 0.00039 0.00000 0.00108 0.00104 0.01282 D37 -0.58473 -0.00236 0.00000 -0.01855 -0.01797 -0.60270 D38 -2.67870 -0.00056 0.00000 -0.06989 -0.06987 -2.74857 D39 1.56070 -0.00270 0.00000 -0.01376 -0.01268 1.54802 D40 -0.53327 -0.00089 0.00000 -0.06510 -0.06458 -0.59785 D41 -2.77520 -0.00214 0.00000 -0.01746 -0.01681 -2.79201 D42 1.41401 -0.00033 0.00000 -0.06880 -0.06871 1.34530 D43 1.19469 0.00139 0.00000 0.01025 0.01120 1.20588 D44 -2.96286 0.00056 0.00000 0.02270 0.02164 -2.94122 D45 -0.94054 0.00046 0.00000 0.00096 -0.00206 -0.94260 D46 -0.38808 -0.00130 0.00000 0.01706 0.01672 -0.37136 D47 1.49270 -0.00174 0.00000 0.02653 0.02653 1.51922 Item Value Threshold Converged? Maximum Force 0.054513 0.000450 NO RMS Force 0.005659 0.000300 NO Maximum Displacement 0.220533 0.001800 NO RMS Displacement 0.051221 0.001200 NO Predicted change in Energy= 9.721688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.838900 -1.071991 -0.317847 2 6 0 1.596606 -1.514327 0.050950 3 6 0 0.570658 -0.595457 0.458022 4 6 0 0.869293 0.797774 0.450044 5 6 0 2.171783 1.230345 0.008165 6 6 0 3.134666 0.326077 -0.341904 7 1 0 -1.211929 -0.733681 1.677655 8 1 0 3.622653 -1.774744 -0.604012 9 1 0 1.364151 -2.578942 0.055302 10 6 0 -0.752109 -1.073000 0.737261 11 6 0 -0.124204 1.748157 0.732664 12 1 0 2.371070 2.302316 -0.023854 13 1 0 4.128072 0.646418 -0.650263 14 1 0 -0.035833 2.774747 0.397711 15 16 0 -2.009967 -0.300162 -0.582000 16 8 0 -1.395612 1.055648 -0.792033 17 8 0 -3.262020 -0.415641 0.156250 18 1 0 -0.957681 1.556198 1.398277 19 1 0 -0.893889 -2.158356 0.681747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369294 0.000000 3 C 2.444173 1.436175 0.000000 4 C 2.822238 2.456434 1.424900 0.000000 5 C 2.419108 2.804618 2.469722 1.441823 0.000000 6 C 1.429213 2.430442 2.839585 2.445729 1.366526 7 H 4.528322 3.338180 2.164308 2.860747 4.253717 8 H 1.090881 2.145148 3.439958 3.912783 3.392690 9 H 2.141267 1.089706 2.173942 3.435537 3.894247 10 C 3.742806 2.486414 1.433783 2.492235 3.792904 11 C 4.223363 3.750962 2.459835 1.403617 2.462637 12 H 3.419246 3.895145 3.445400 2.177971 1.090808 13 H 2.173798 3.401300 3.927563 3.442851 2.145127 14 H 4.855255 4.602310 3.424872 2.174952 2.722222 15 S 4.917012 3.857744 2.797940 3.249726 4.491968 16 O 4.762645 4.033455 2.855697 2.595969 3.660211 17 O 6.154412 4.982414 3.848743 4.315836 5.679561 18 H 4.926103 4.215186 2.801699 2.193670 3.439787 19 H 4.014111 2.648630 2.153509 3.449812 4.619021 6 7 8 9 10 6 C 0.000000 7 H 4.908625 0.000000 8 H 2.172621 5.446375 0.000000 9 H 3.425147 3.559945 2.486415 0.000000 10 C 4.269547 1.100415 4.629255 2.685421 0.000000 11 C 3.714464 2.869786 5.313800 4.625776 2.890192 12 H 2.142371 4.995027 4.304122 4.984659 4.661148 13 H 1.088375 5.986610 2.473785 4.305813 5.357032 14 H 4.073706 3.915422 5.923330 5.544293 3.928549 15 S 5.188166 2.435332 5.822481 4.121124 1.979882 16 O 4.610673 3.055290 5.764500 4.641607 2.698885 17 O 6.458785 2.572683 7.058604 5.107986 2.658825 18 H 4.613971 2.320828 6.006979 4.928881 2.718802 19 H 4.842471 1.767112 4.711633 2.380771 1.095984 11 12 13 14 15 11 C 0.000000 12 H 2.665671 0.000000 13 H 4.605233 2.494282 0.000000 14 H 1.083462 2.488793 4.792300 0.000000 15 S 3.078969 5.126198 6.210974 3.783134 0.000000 16 O 2.102557 4.041308 5.540637 2.493951 1.503252 17 O 3.854888 6.257110 7.509454 4.543694 1.458076 18 H 1.083777 3.695907 5.557797 1.826416 2.911163 19 H 3.981941 5.572739 5.904329 5.015221 2.509098 16 17 18 19 16 O 0.000000 17 O 2.558791 0.000000 18 H 2.289059 3.277310 0.000000 19 H 3.571215 2.986846 3.783570 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.813374 -1.104208 -0.322954 2 6 0 1.569593 -1.526419 0.063975 3 6 0 0.559070 -0.589804 0.469185 4 6 0 0.874528 0.799430 0.439979 5 6 0 2.177638 1.210191 -0.020494 6 6 0 3.125859 0.289690 -0.368270 7 1 0 -1.212619 -0.690270 1.708237 8 1 0 3.585585 -1.820195 -0.607688 9 1 0 1.324267 -2.587950 0.084590 10 6 0 -0.766509 -1.047390 0.767831 11 6 0 -0.104426 1.765540 0.720017 12 1 0 2.389610 2.279125 -0.068538 13 1 0 4.119912 0.593769 -0.690690 14 1 0 -0.006976 2.786533 0.370780 15 16 0 -2.028176 -0.276336 -0.548833 16 8 0 -1.399541 1.068982 -0.782725 17 8 0 -3.273998 -0.366828 0.203313 18 1 0 -0.933389 1.592493 1.396365 19 1 0 -0.922030 -2.131551 0.727955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2447998 0.6818524 0.5800847 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7787797231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.005117 -0.000327 0.004297 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.276594532022E-02 A.U. after 18 cycles NFock= 17 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000446098 -0.000038937 -0.000112194 2 6 -0.000520024 -0.000514145 -0.000238304 3 6 -0.001415211 -0.002982298 0.000581414 4 6 0.001249246 0.002713400 0.000863141 5 6 -0.000258442 0.000572377 0.000233700 6 6 0.000304486 -0.000364943 -0.000287155 7 1 0.000084335 0.000738923 -0.000018802 8 1 -0.000088012 -0.000017015 0.000008364 9 1 0.000104083 -0.000007268 0.000040274 10 6 0.003054664 -0.001310751 0.001435440 11 6 -0.024131592 -0.012681167 -0.029297690 12 1 0.000073041 -0.000043057 -0.000001776 13 1 -0.000028864 0.000069964 -0.000045189 14 1 0.000824921 0.000511221 0.001230202 15 16 -0.002596883 -0.002425671 -0.000712970 16 8 0.022452649 0.015578948 0.026038277 17 8 0.000333869 -0.000045010 -0.000739656 18 1 0.000482023 0.000382274 0.000886328 19 1 -0.000370387 -0.000136845 0.000136596 ------------------------------------------------------------------- Cartesian Forces: Max 0.029297690 RMS 0.007350942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033132827 RMS 0.003493586 Search for a saddle point. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05396 0.00288 0.00774 0.00998 0.01190 Eigenvalues --- 0.01239 0.01805 0.02049 0.02245 0.02548 Eigenvalues --- 0.02745 0.02961 0.03015 0.03333 0.03790 Eigenvalues --- 0.04350 0.05143 0.05822 0.06409 0.07026 Eigenvalues --- 0.07626 0.09632 0.10603 0.10952 0.11069 Eigenvalues --- 0.11152 0.12019 0.13092 0.14076 0.15105 Eigenvalues --- 0.15552 0.16236 0.16647 0.25319 0.25574 Eigenvalues --- 0.25750 0.26238 0.26478 0.26849 0.27187 Eigenvalues --- 0.27793 0.28039 0.28826 0.38497 0.41153 Eigenvalues --- 0.47122 0.48881 0.50969 0.52747 0.57390 Eigenvalues --- 0.68365 Eigenvectors required to have negative eigenvalues: R17 D29 R19 R14 D32 1 -0.84212 0.19099 0.19084 -0.18781 0.18023 A30 R9 D17 D20 A26 1 0.13352 0.12426 -0.12112 -0.11396 0.08139 RFO step: Lambda0=1.403558905D-02 Lambda=-6.62862798D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.06672803 RMS(Int)= 0.00309808 Iteration 2 RMS(Cart)= 0.00337238 RMS(Int)= 0.00085947 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00085946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58759 0.00048 0.00000 -0.01727 -0.01716 2.57043 R2 2.70082 0.00041 0.00000 0.02213 0.02231 2.72313 R3 2.06147 -0.00005 0.00000 0.00008 0.00008 2.06154 R4 2.71398 0.00014 0.00000 0.02375 0.02370 2.73768 R5 2.05925 -0.00001 0.00000 0.00039 0.00039 2.05963 R6 2.69267 0.00162 0.00000 0.02506 0.02517 2.71784 R7 2.70946 -0.00226 0.00000 -0.04919 -0.04882 2.66064 R8 2.72465 0.00007 0.00000 0.02711 0.02700 2.75165 R9 2.65245 0.00052 0.00000 -0.04978 -0.04986 2.60259 R10 2.58236 0.00074 0.00000 -0.01813 -0.01807 2.56429 R11 2.06133 -0.00003 0.00000 0.00030 0.00030 2.06163 R12 2.05673 0.00001 0.00000 -0.00028 -0.00028 2.05645 R13 2.07948 0.00018 0.00000 -0.00998 -0.00998 2.06950 R14 3.74144 0.00027 0.00000 0.14581 0.14578 3.88722 R15 2.07111 0.00018 0.00000 -0.00832 -0.00832 2.06279 R16 2.04745 0.00017 0.00000 0.00002 0.00002 2.04747 R17 3.97326 -0.03313 0.00000 0.16554 0.16542 4.13868 R18 2.04804 0.00011 0.00000 -0.00047 -0.00047 2.04757 R19 2.84073 0.00450 0.00000 -0.06186 -0.06221 2.77852 R20 2.75536 -0.00066 0.00000 -0.01787 -0.01787 2.73749 A1 2.10399 0.00014 0.00000 0.00225 0.00232 2.10631 A2 2.11107 -0.00014 0.00000 0.00660 0.00656 2.11763 A3 2.06812 0.00000 0.00000 -0.00884 -0.00888 2.05924 A4 2.11503 -0.00029 0.00000 0.00581 0.00565 2.12068 A5 2.10623 0.00005 0.00000 0.00526 0.00534 2.11156 A6 2.06185 0.00023 0.00000 -0.01112 -0.01104 2.05080 A7 2.06494 0.00025 0.00000 -0.00721 -0.00723 2.05771 A8 2.09573 0.00104 0.00000 -0.00188 -0.00121 2.09452 A9 2.11777 -0.00131 0.00000 0.00584 0.00466 2.12243 A10 2.07647 -0.00016 0.00000 -0.00823 -0.00788 2.06859 A11 2.10898 -0.00012 0.00000 0.00636 0.00489 2.11387 A12 2.09206 0.00022 0.00000 0.00055 0.00160 2.09367 A13 2.11357 -0.00019 0.00000 0.00596 0.00570 2.11926 A14 2.05881 0.00017 0.00000 -0.01237 -0.01223 2.04658 A15 2.11069 0.00003 0.00000 0.00641 0.00654 2.11724 A16 2.09114 0.00026 0.00000 0.00142 0.00144 2.09258 A17 2.07324 -0.00006 0.00000 -0.00865 -0.00866 2.06458 A18 2.11876 -0.00020 0.00000 0.00723 0.00722 2.12599 A19 2.03671 0.00118 0.00000 0.04997 0.04599 2.08270 A20 1.90323 -0.00273 0.00000 -0.04242 -0.04202 1.86121 A21 2.02563 0.00003 0.00000 0.03134 0.02954 2.05517 A22 1.75544 -0.00091 0.00000 -0.07297 -0.07188 1.68356 A23 1.86983 -0.00010 0.00000 0.02999 0.02668 1.89651 A24 1.84483 0.00254 0.00000 -0.01864 -0.01810 1.82673 A25 2.11949 -0.00048 0.00000 0.01391 0.01409 2.13358 A26 1.62982 0.00200 0.00000 -0.03147 -0.03152 1.59830 A27 2.15086 0.00026 0.00000 0.01707 0.01366 2.16452 A28 1.70844 -0.00104 0.00000 0.04391 0.04388 1.75232 A29 2.00470 -0.00004 0.00000 -0.02036 -0.02063 1.98407 A30 1.49271 0.00089 0.00000 -0.08883 -0.08749 1.40521 A31 1.75739 -0.00170 0.00000 -0.00653 -0.00774 1.74965 A32 1.74900 0.00136 0.00000 -0.00020 0.00025 1.74925 A33 2.08646 -0.00100 0.00000 0.05110 0.05172 2.13818 A34 2.02959 0.00390 0.00000 0.00705 0.00647 2.03606 D1 -0.03039 -0.00008 0.00000 -0.00308 -0.00304 -0.03342 D2 3.12508 0.00037 0.00000 0.00120 0.00130 3.12638 D3 3.11638 -0.00024 0.00000 -0.00372 -0.00373 3.11265 D4 -0.01134 0.00021 0.00000 0.00056 0.00061 -0.01074 D5 0.00219 -0.00034 0.00000 0.00178 0.00176 0.00395 D6 -3.12980 -0.00004 0.00000 0.00151 0.00148 -3.12832 D7 3.13873 -0.00018 0.00000 0.00245 0.00247 3.14121 D8 0.00674 0.00012 0.00000 0.00218 0.00220 0.00894 D9 0.01666 0.00081 0.00000 0.00349 0.00347 0.02013 D10 3.05518 0.00055 0.00000 -0.03135 -0.03114 3.02404 D11 -3.13846 0.00037 0.00000 -0.00056 -0.00060 -3.13906 D12 -0.09994 0.00010 0.00000 -0.03540 -0.03521 -0.13515 D13 0.02362 -0.00110 0.00000 -0.00308 -0.00308 0.02054 D14 3.05075 -0.00165 0.00000 -0.01633 -0.01614 3.03461 D15 -3.01354 -0.00098 0.00000 0.03271 0.03250 -2.98104 D16 0.01359 -0.00154 0.00000 0.01946 0.01943 0.03303 D17 2.29613 -0.00033 0.00000 0.17502 0.17673 2.47286 D18 -2.01454 -0.00267 0.00000 0.08275 0.08246 -1.93208 D19 0.06552 -0.00141 0.00000 0.04756 0.04648 0.11201 D20 -0.95172 -0.00050 0.00000 0.13830 0.14007 -0.81164 D21 1.02080 -0.00284 0.00000 0.04603 0.04580 1.06661 D22 3.10086 -0.00158 0.00000 0.01085 0.00983 3.11069 D23 -0.05202 0.00072 0.00000 0.00186 0.00193 -0.05010 D24 3.10562 0.00018 0.00000 0.00130 0.00133 3.10694 D25 -3.08029 0.00129 0.00000 0.01458 0.01461 -3.06568 D26 0.07735 0.00075 0.00000 0.01402 0.01401 0.09136 D27 -2.75282 -0.00150 0.00000 -0.06979 -0.06986 -2.82268 D28 -0.98350 -0.00155 0.00000 -0.03514 -0.03539 -1.01890 D29 0.53256 0.00083 0.00000 -0.16152 -0.16201 0.37054 D30 0.27329 -0.00208 0.00000 -0.08372 -0.08372 0.18957 D31 2.04262 -0.00213 0.00000 -0.04907 -0.04926 1.99336 D32 -2.72451 0.00025 0.00000 -0.17545 -0.17588 -2.90039 D33 0.03920 0.00002 0.00000 -0.00101 -0.00106 0.03815 D34 -3.11225 -0.00029 0.00000 -0.00083 -0.00086 -3.11311 D35 -3.11891 0.00058 0.00000 -0.00060 -0.00060 -3.11951 D36 0.01282 0.00027 0.00000 -0.00042 -0.00041 0.01241 D37 -0.60270 -0.00169 0.00000 -0.05755 -0.05744 -0.66014 D38 -2.74857 -0.00051 0.00000 -0.11006 -0.11041 -2.85898 D39 1.54802 -0.00204 0.00000 -0.05822 -0.05696 1.49106 D40 -0.59785 -0.00086 0.00000 -0.11074 -0.10993 -0.70778 D41 -2.79201 -0.00170 0.00000 -0.05884 -0.05836 -2.85037 D42 1.34530 -0.00052 0.00000 -0.11135 -0.11132 1.23397 D43 1.20588 0.00035 0.00000 -0.01505 -0.01504 1.19084 D44 -2.94122 0.00009 0.00000 -0.00025 -0.00071 -2.94192 D45 -0.94260 0.00018 0.00000 -0.03217 -0.03516 -0.97776 D46 -0.37136 -0.00071 0.00000 0.05659 0.05600 -0.31536 D47 1.51922 -0.00056 0.00000 0.07179 0.07157 1.59080 Item Value Threshold Converged? Maximum Force 0.033133 0.000450 NO RMS Force 0.003494 0.000300 NO Maximum Displacement 0.335822 0.001800 NO RMS Displacement 0.067329 0.001200 NO Predicted change in Energy= 3.708302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.811866 -1.076546 -0.346783 2 6 0 1.592832 -1.515275 0.067535 3 6 0 0.571735 -0.594436 0.523816 4 6 0 0.875375 0.811216 0.503167 5 6 0 2.175838 1.234332 0.003142 6 6 0 3.112986 0.332190 -0.383171 7 1 0 -1.268420 -0.650142 1.665273 8 1 0 3.587942 -1.774288 -0.664546 9 1 0 1.355010 -2.578800 0.083645 10 6 0 -0.723730 -1.065357 0.810742 11 6 0 -0.085522 1.751379 0.802399 12 1 0 2.371932 2.306873 -0.034453 13 1 0 4.096162 0.640590 -0.733157 14 1 0 0.017649 2.792864 0.522074 15 16 0 -1.962597 -0.305284 -0.644886 16 8 0 -1.377749 1.033160 -0.813403 17 8 0 -3.252738 -0.518294 -0.021460 18 1 0 -0.983062 1.540832 1.371719 19 1 0 -0.890900 -2.143637 0.780482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360215 0.000000 3 C 2.451237 1.448716 0.000000 4 C 2.834794 2.473273 1.438221 0.000000 5 C 2.422217 2.811472 2.487697 1.456110 0.000000 6 C 1.441019 2.434570 2.852932 2.453969 1.356961 7 H 4.569346 3.389393 2.166148 2.842871 4.263430 8 H 1.090922 2.140910 3.449893 3.925099 3.389932 9 H 2.136460 1.089910 2.178296 3.449385 3.901309 10 C 3.720272 2.474114 1.407949 2.484605 3.787912 11 C 4.208638 3.745387 2.452028 1.377232 2.453548 12 H 3.426167 3.902078 3.459764 2.183051 1.090968 13 H 2.178821 3.399342 3.940414 3.454140 2.140633 14 H 4.851278 4.609541 3.432319 2.159393 2.712212 15 S 4.845535 3.822655 2.805764 3.258632 4.462846 16 O 4.713965 4.011848 2.870141 2.619004 3.651739 17 O 6.098927 4.947872 3.863899 4.368540 5.704537 18 H 4.919898 4.204274 2.774113 2.177272 3.456240 19 H 4.014957 2.659334 2.145973 3.453662 4.628154 6 7 8 9 10 6 C 0.000000 7 H 4.935364 0.000000 8 H 2.177614 5.502364 0.000000 9 H 3.432530 3.619897 2.488577 0.000000 10 C 4.254287 1.095132 4.611895 2.672142 0.000000 11 C 3.694608 2.812669 5.298735 4.619761 2.888145 12 H 2.137788 4.988504 4.304832 4.991781 4.655042 13 H 1.088226 6.016411 2.468731 4.306455 5.340903 14 H 4.056537 3.849048 5.917257 5.552975 3.939396 15 S 5.122149 2.436728 5.741676 4.087316 2.057026 16 O 4.565431 2.998215 5.706313 4.617242 2.733013 17 O 6.432465 2.607676 6.984697 5.048572 2.718036 18 H 4.617149 2.228895 6.002539 4.908879 2.678464 19 H 4.849217 1.776486 4.720651 2.391456 1.091581 11 12 13 14 15 11 C 0.000000 12 H 2.654802 0.000000 13 H 4.591107 2.497530 0.000000 14 H 1.083474 2.467500 4.779347 0.000000 15 S 3.138138 5.097463 6.132784 3.857679 0.000000 16 O 2.190093 4.035990 5.488557 2.612890 1.470332 17 O 3.982640 6.294335 7.473678 4.685576 1.448619 18 H 1.083529 3.717543 5.571307 1.814085 2.904192 19 H 3.977470 5.578282 5.908791 5.026059 2.561201 16 17 18 19 16 O 0.000000 17 O 2.559251 0.000000 18 H 2.277777 3.366359 0.000000 19 H 3.587412 2.977101 3.732742 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.752229 -1.146975 -0.360135 2 6 0 1.532987 -1.539269 0.097838 3 6 0 0.549199 -0.577346 0.551315 4 6 0 0.889898 0.818127 0.480194 5 6 0 2.187870 1.190015 -0.064987 6 6 0 3.090086 0.251181 -0.447011 7 1 0 -1.261578 -0.548084 1.739770 8 1 0 3.500759 -1.875079 -0.675853 9 1 0 1.267145 -2.594856 0.152338 10 6 0 -0.750589 -1.003488 0.884895 11 6 0 -0.037283 1.793014 0.774643 12 1 0 2.411700 2.255124 -0.140181 13 1 0 4.071797 0.521697 -0.830808 14 1 0 0.086559 2.822429 0.460187 15 16 0 -2.005885 -0.253145 -0.561678 16 8 0 -1.389815 1.062990 -0.785559 17 8 0 -3.284693 -0.411709 0.100142 18 1 0 -0.925101 1.624436 1.372470 19 1 0 -0.947428 -2.077153 0.891737 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1711626 0.6857044 0.5866999 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.4911952345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.006228 -0.000866 0.004701 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = 0.629583432328E-03 A.U. after 17 cycles NFock= 16 Conv=0.88D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001031369 0.000298986 -0.000255015 2 6 -0.000752423 -0.000930286 0.000243080 3 6 -0.002456711 -0.005009008 -0.000966748 4 6 0.003677345 0.003388145 0.000050695 5 6 -0.001019646 0.001085021 0.001484211 6 6 0.000739252 -0.001316357 -0.000601391 7 1 -0.000480922 0.001356475 -0.000121198 8 1 -0.000142462 0.000032015 -0.000039015 9 1 0.000120118 -0.000013833 0.000038902 10 6 0.007670862 -0.003675363 0.006244050 11 6 -0.013586808 -0.003752573 -0.015291533 12 1 0.000043777 -0.000066039 0.000025655 13 1 -0.000040246 0.000057852 -0.000130110 14 1 0.001098866 0.000476161 0.001523954 15 16 -0.006224338 -0.002849374 -0.004021319 16 8 0.010372681 0.011165406 0.011596927 17 8 0.000300799 -0.000258203 -0.000925571 18 1 0.000556065 0.000572729 0.001288791 19 1 -0.000907579 -0.000561753 -0.000144365 ------------------------------------------------------------------- Cartesian Forces: Max 0.015291533 RMS 0.004293712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014082178 RMS 0.001912664 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05198 0.00199 0.00773 0.00979 0.01185 Eigenvalues --- 0.01226 0.01792 0.02047 0.02235 0.02548 Eigenvalues --- 0.02710 0.02890 0.03015 0.03294 0.03762 Eigenvalues --- 0.04353 0.05109 0.05655 0.06390 0.06987 Eigenvalues --- 0.07603 0.09634 0.10572 0.10952 0.11068 Eigenvalues --- 0.11152 0.11956 0.13012 0.14032 0.15104 Eigenvalues --- 0.15545 0.16177 0.16614 0.25317 0.25571 Eigenvalues --- 0.25740 0.26237 0.26481 0.26848 0.27183 Eigenvalues --- 0.27792 0.28039 0.28828 0.38468 0.41128 Eigenvalues --- 0.47120 0.48870 0.50945 0.52731 0.57387 Eigenvalues --- 0.68355 Eigenvectors required to have negative eigenvalues: R17 R14 D29 R19 D32 1 0.83542 0.23329 -0.18619 -0.17977 -0.17071 A30 D20 D17 R9 R7 1 -0.12825 0.12641 0.12549 -0.12045 -0.08559 RFO step: Lambda0=2.999891058D-03 Lambda=-5.38561335D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.916 Iteration 1 RMS(Cart)= 0.07706740 RMS(Int)= 0.00482382 Iteration 2 RMS(Cart)= 0.00524139 RMS(Int)= 0.00148684 Iteration 3 RMS(Cart)= 0.00001147 RMS(Int)= 0.00148680 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00148680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57043 0.00095 0.00000 -0.00792 -0.00771 2.56272 R2 2.72313 0.00020 0.00000 0.01234 0.01269 2.73583 R3 2.06154 -0.00011 0.00000 -0.00072 -0.00072 2.06083 R4 2.73768 0.00032 0.00000 0.01579 0.01565 2.75333 R5 2.05963 -0.00001 0.00000 -0.00029 -0.00029 2.05934 R6 2.71784 0.00483 0.00000 0.03729 0.03724 2.75508 R7 2.66064 -0.00175 0.00000 -0.05435 -0.05416 2.60648 R8 2.75165 -0.00052 0.00000 0.01034 0.01015 2.76180 R9 2.60259 0.00329 0.00000 -0.02117 -0.02106 2.58153 R10 2.56429 0.00177 0.00000 -0.00513 -0.00498 2.55930 R11 2.06163 -0.00006 0.00000 -0.00025 -0.00025 2.06138 R12 2.05645 0.00002 0.00000 -0.00036 -0.00036 2.05609 R13 2.06950 0.00066 0.00000 -0.01137 -0.01137 2.05813 R14 3.88722 0.00619 0.00000 0.21925 0.21850 4.10571 R15 2.06279 0.00070 0.00000 -0.01107 -0.01107 2.05172 R16 2.04747 0.00017 0.00000 0.00089 0.00089 2.04836 R17 4.13868 -0.01408 0.00000 0.04440 0.04494 4.18362 R18 2.04757 0.00011 0.00000 -0.00018 -0.00018 2.04739 R19 2.77852 0.00649 0.00000 -0.01242 -0.01271 2.76581 R20 2.73749 -0.00063 0.00000 -0.02483 -0.02483 2.71266 A1 2.10631 0.00029 0.00000 0.00238 0.00249 2.10880 A2 2.11763 -0.00020 0.00000 0.00291 0.00285 2.12048 A3 2.05924 -0.00008 0.00000 -0.00528 -0.00534 2.05390 A4 2.12068 -0.00024 0.00000 0.00312 0.00273 2.12341 A5 2.11156 0.00001 0.00000 0.00362 0.00381 2.11538 A6 2.05080 0.00022 0.00000 -0.00681 -0.00662 2.04419 A7 2.05771 0.00002 0.00000 -0.00583 -0.00569 2.05203 A8 2.09452 0.00042 0.00000 0.00632 0.00812 2.10263 A9 2.12243 -0.00041 0.00000 -0.00199 -0.00402 2.11841 A10 2.06859 -0.00052 0.00000 -0.00639 -0.00608 2.06251 A11 2.11387 0.00035 0.00000 -0.00043 -0.00245 2.11142 A12 2.09367 0.00015 0.00000 0.00675 0.00844 2.10211 A13 2.11926 -0.00010 0.00000 0.00381 0.00332 2.12258 A14 2.04658 0.00009 0.00000 -0.00554 -0.00532 2.04126 A15 2.11724 0.00002 0.00000 0.00186 0.00208 2.11932 A16 2.09258 0.00058 0.00000 0.00390 0.00396 2.09654 A17 2.06458 -0.00024 0.00000 -0.00551 -0.00554 2.05904 A18 2.12599 -0.00034 0.00000 0.00162 0.00159 2.12758 A19 2.08270 0.00066 0.00000 0.04850 0.03998 2.12268 A20 1.86121 -0.00158 0.00000 -0.06528 -0.06592 1.79529 A21 2.05517 0.00036 0.00000 0.04595 0.04194 2.09711 A22 1.68356 -0.00104 0.00000 -0.09615 -0.09469 1.58887 A23 1.89651 0.00008 0.00000 0.04068 0.03442 1.93093 A24 1.82673 0.00119 0.00000 -0.02670 -0.02413 1.80260 A25 2.13358 -0.00008 0.00000 0.00645 0.00726 2.14084 A26 1.59830 0.00091 0.00000 0.00007 -0.00084 1.59746 A27 2.16452 0.00004 0.00000 0.00941 0.00799 2.17251 A28 1.75232 0.00002 0.00000 0.05905 0.05878 1.81110 A29 1.98407 -0.00006 0.00000 -0.01645 -0.01593 1.96814 A30 1.40521 0.00106 0.00000 -0.04570 -0.04486 1.36035 A31 1.74965 -0.00108 0.00000 -0.01903 -0.02284 1.72681 A32 1.74925 0.00117 0.00000 0.00229 0.00381 1.75305 A33 2.13818 -0.00047 0.00000 0.05045 0.05171 2.18989 A34 2.03606 0.00212 0.00000 0.02703 0.02499 2.06105 D1 -0.03342 0.00011 0.00000 0.00767 0.00759 -0.02583 D2 3.12638 0.00037 0.00000 0.01212 0.01218 3.13856 D3 3.11265 -0.00004 0.00000 0.00471 0.00459 3.11724 D4 -0.01074 0.00022 0.00000 0.00916 0.00917 -0.00156 D5 0.00395 -0.00020 0.00000 -0.00095 -0.00108 0.00287 D6 -3.12832 -0.00004 0.00000 -0.00230 -0.00233 -3.13065 D7 3.14121 -0.00006 0.00000 0.00194 0.00184 -3.14014 D8 0.00894 0.00010 0.00000 0.00059 0.00058 0.00952 D9 0.02013 0.00040 0.00000 0.00194 0.00221 0.02234 D10 3.02404 0.00057 0.00000 -0.01038 -0.01036 3.01368 D11 -3.13906 0.00015 0.00000 -0.00226 -0.00209 -3.14115 D12 -0.13515 0.00032 0.00000 -0.01458 -0.01466 -0.14982 D13 0.02054 -0.00079 0.00000 -0.01766 -0.01786 0.00268 D14 3.03461 -0.00094 0.00000 -0.01781 -0.01800 3.01661 D15 -2.98104 -0.00104 0.00000 -0.00581 -0.00617 -2.98721 D16 0.03303 -0.00118 0.00000 -0.00596 -0.00632 0.02671 D17 2.47286 0.00021 0.00000 0.21267 0.21508 2.68794 D18 -1.93208 -0.00184 0.00000 0.07185 0.07071 -1.86137 D19 0.11201 -0.00128 0.00000 0.01685 0.01460 0.12661 D20 -0.81164 0.00042 0.00000 0.19961 0.20194 -0.60970 D21 1.06661 -0.00163 0.00000 0.05878 0.05756 1.12417 D22 3.11069 -0.00106 0.00000 0.00379 0.00146 3.11215 D23 -0.05010 0.00073 0.00000 0.02490 0.02497 -0.02512 D24 3.10694 0.00023 0.00000 0.01512 0.01509 3.12203 D25 -3.06568 0.00086 0.00000 0.02557 0.02593 -3.03976 D26 0.09136 0.00036 0.00000 0.01579 0.01604 0.10740 D27 -2.82268 -0.00158 0.00000 -0.10776 -0.10786 -2.93054 D28 -1.01890 -0.00097 0.00000 -0.03596 -0.03627 -1.05516 D29 0.37054 0.00093 0.00000 -0.09213 -0.09232 0.27823 D30 0.18957 -0.00178 0.00000 -0.10887 -0.10908 0.08050 D31 1.99336 -0.00117 0.00000 -0.03707 -0.03748 1.95587 D32 -2.90039 0.00074 0.00000 -0.09324 -0.09353 -2.99392 D33 0.03815 -0.00019 0.00000 -0.01529 -0.01528 0.02286 D34 -3.11311 -0.00036 0.00000 -0.01392 -0.01402 -3.12712 D35 -3.11951 0.00033 0.00000 -0.00517 -0.00502 -3.12454 D36 0.01241 0.00017 0.00000 -0.00381 -0.00375 0.00866 D37 -0.66014 -0.00100 0.00000 -0.12020 -0.12060 -0.78074 D38 -2.85898 -0.00053 0.00000 -0.16856 -0.16938 -3.02835 D39 1.49106 -0.00124 0.00000 -0.13023 -0.12819 1.36287 D40 -0.70778 -0.00077 0.00000 -0.17859 -0.17696 -0.88474 D41 -2.85037 -0.00123 0.00000 -0.12440 -0.12399 -2.97437 D42 1.23397 -0.00076 0.00000 -0.17277 -0.17277 1.06120 D43 1.19084 -0.00059 0.00000 -0.06939 -0.07166 1.11918 D44 -2.94192 -0.00045 0.00000 -0.05370 -0.05404 -2.99596 D45 -0.97776 -0.00037 0.00000 -0.08262 -0.08443 -1.06219 D46 -0.31536 -0.00044 0.00000 0.11534 0.11532 -0.20004 D47 1.59080 0.00003 0.00000 0.12503 0.12407 1.71487 Item Value Threshold Converged? Maximum Force 0.014082 0.000450 NO RMS Force 0.001913 0.000300 NO Maximum Displacement 0.440872 0.001800 NO RMS Displacement 0.079067 0.001200 NO Predicted change in Energy=-2.095555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.783489 -1.084584 -0.380351 2 6 0 1.587614 -1.524105 0.084198 3 6 0 0.575326 -0.602475 0.582912 4 6 0 0.880338 0.822545 0.540089 5 6 0 2.173847 1.235383 -0.000586 6 6 0 3.086725 0.330278 -0.426773 7 1 0 -1.307300 -0.542526 1.639288 8 1 0 3.547866 -1.778311 -0.732134 9 1 0 1.351835 -2.587473 0.119245 10 6 0 -0.685370 -1.057567 0.908463 11 6 0 -0.068565 1.754354 0.852354 12 1 0 2.373762 2.306992 -0.040681 13 1 0 4.056251 0.631886 -0.817763 14 1 0 0.060609 2.811354 0.649864 15 16 0 -1.907722 -0.303426 -0.721732 16 8 0 -1.377549 1.058963 -0.792101 17 8 0 -3.216063 -0.665061 -0.254759 18 1 0 -0.992546 1.537430 1.374878 19 1 0 -0.897938 -2.122278 0.907727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356135 0.000000 3 C 2.456886 1.456999 0.000000 4 C 2.847163 2.492959 1.457927 0.000000 5 C 2.428607 2.822346 2.504688 1.461482 0.000000 6 C 1.447737 2.438681 2.862974 2.458718 1.354326 7 H 4.594270 3.429625 2.159584 2.803109 4.238931 8 H 1.090542 2.138600 3.456578 3.936841 3.391968 9 H 2.134925 1.089758 2.181323 3.468090 3.912071 10 C 3.700642 2.462423 1.379292 2.474260 3.776124 11 C 4.208722 3.752504 2.458015 1.366086 2.454638 12 H 3.433080 3.912918 3.476815 2.184306 1.090834 13 H 2.181175 3.399413 3.949985 3.459269 2.139026 14 H 4.863512 4.631191 3.453063 2.153919 2.715243 15 S 4.768040 3.789057 2.820825 3.260871 4.421220 16 O 4.698783 4.028936 2.909425 2.632237 3.642805 17 O 6.015512 4.891642 3.883328 4.430039 5.720788 18 H 4.920795 4.206671 2.768506 2.171549 3.465426 19 H 4.035945 2.685885 2.141450 3.459683 4.640558 6 7 8 9 10 6 C 0.000000 7 H 4.933341 0.000000 8 H 2.179918 5.542874 0.000000 9 H 3.438205 3.682844 2.490410 0.000000 10 C 4.235289 1.089115 4.596881 2.667149 0.000000 11 C 3.690530 2.725690 5.298009 4.626710 2.879322 12 H 2.136535 4.948966 4.306545 5.002570 4.645365 13 H 1.088036 6.015316 2.464719 4.307683 5.321380 14 H 4.058604 3.754816 5.927555 5.576393 3.948659 15 S 5.043122 2.447875 5.651445 4.068025 2.172650 16 O 4.538082 2.912276 5.684491 4.645060 2.801915 17 O 6.383214 2.691803 6.871532 4.970034 2.812748 18 H 4.619915 2.120189 6.004081 4.907909 2.654414 19 H 4.865538 1.788400 4.751066 2.428907 1.085723 11 12 13 14 15 11 C 0.000000 12 H 2.658549 0.000000 13 H 4.589481 2.498121 0.000000 14 H 1.083946 2.466153 4.782172 0.000000 15 S 3.177216 5.060555 6.037633 3.931597 0.000000 16 O 2.213874 4.024244 5.450618 2.686714 1.463605 17 O 4.121408 6.334435 7.408481 4.862137 1.435479 18 H 1.083433 3.732032 5.578354 1.804899 2.936337 19 H 3.964744 5.587658 5.925093 5.032497 2.642540 16 17 18 19 16 O 0.000000 17 O 2.577038 0.000000 18 H 2.252322 3.528556 0.000000 19 H 3.638644 2.974652 3.690616 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.686857 -1.191151 -0.402450 2 6 0 1.497140 -1.555528 0.136904 3 6 0 0.546999 -0.567799 0.631343 4 6 0 0.906765 0.839009 0.500910 5 6 0 2.189323 1.168785 -0.117331 6 6 0 3.044275 0.205414 -0.535866 7 1 0 -1.280592 -0.374869 1.765579 8 1 0 3.405547 -1.933550 -0.751177 9 1 0 1.220662 -2.604801 0.237681 10 6 0 -0.714499 -0.951929 1.035709 11 6 0 0.011640 1.824841 0.805997 12 1 0 2.430102 2.227554 -0.221984 13 1 0 4.005941 0.445498 -0.984620 14 1 0 0.173681 2.863894 0.543225 15 16 0 -1.979925 -0.229217 -0.575748 16 8 0 -1.399222 1.104131 -0.740381 17 8 0 -3.278650 -0.510969 -0.033044 18 1 0 -0.895051 1.673921 1.379549 19 1 0 -0.969526 -2.005325 1.099828 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0698932 0.6917314 0.5934690 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9085101711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006241 -0.001817 0.003474 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.131663694208E-02 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216367 0.000381889 0.000318452 2 6 0.001037951 -0.000420732 0.000806786 3 6 0.003077448 0.001714063 -0.003799709 4 6 0.001503397 0.000353143 0.000247280 5 6 -0.000139443 -0.000374770 0.001176308 6 6 -0.000575209 -0.000344885 -0.000049657 7 1 -0.000683660 0.000707567 0.001177957 8 1 -0.000124344 0.000011121 -0.000103379 9 1 0.000042060 0.000021340 -0.000130162 10 6 0.002838975 -0.005006688 0.008055846 11 6 -0.003851749 -0.000027821 -0.004839583 12 1 0.000066046 -0.000080894 0.000083279 13 1 -0.000038384 0.000033215 -0.000013273 14 1 0.000448111 -0.000418366 -0.000344161 15 16 -0.001864811 0.006625403 -0.008121413 16 8 0.000307535 -0.001405272 0.004259535 17 8 -0.001452670 -0.000683802 0.000342313 18 1 0.000633834 0.000199890 0.001051830 19 1 -0.001008720 -0.001284397 -0.000118248 ------------------------------------------------------------------- Cartesian Forces: Max 0.008121413 RMS 0.002343911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008418359 RMS 0.001173402 Search for a saddle point. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05216 0.00268 0.00776 0.01048 0.01195 Eigenvalues --- 0.01331 0.01800 0.02044 0.02226 0.02548 Eigenvalues --- 0.02669 0.02856 0.03014 0.03259 0.03744 Eigenvalues --- 0.04339 0.05077 0.05495 0.06385 0.06965 Eigenvalues --- 0.07501 0.09629 0.10514 0.10951 0.11067 Eigenvalues --- 0.11150 0.11836 0.12894 0.13972 0.15102 Eigenvalues --- 0.15543 0.16083 0.16589 0.25314 0.25568 Eigenvalues --- 0.25722 0.26236 0.26479 0.26839 0.27179 Eigenvalues --- 0.27791 0.28039 0.28803 0.38496 0.41076 Eigenvalues --- 0.47120 0.48853 0.50915 0.52711 0.57386 Eigenvalues --- 0.68349 Eigenvectors required to have negative eigenvalues: R17 R14 R19 D29 D32 1 0.83153 0.25532 -0.18702 -0.18146 -0.16598 D20 A30 D17 R9 R7 1 0.12877 -0.12608 0.12530 -0.12209 -0.08125 RFO step: Lambda0=4.014361625D-05 Lambda=-2.83871937D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05606527 RMS(Int)= 0.00412854 Iteration 2 RMS(Cart)= 0.00502752 RMS(Int)= 0.00118907 Iteration 3 RMS(Cart)= 0.00001200 RMS(Int)= 0.00118904 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56272 -0.00060 0.00000 -0.00576 -0.00554 2.55718 R2 2.73583 -0.00049 0.00000 0.00447 0.00486 2.74069 R3 2.06083 -0.00006 0.00000 -0.00045 -0.00045 2.06038 R4 2.75333 0.00032 0.00000 0.00886 0.00869 2.76202 R5 2.05934 -0.00003 0.00000 -0.00042 -0.00042 2.05892 R6 2.75508 0.00055 0.00000 0.01076 0.01123 2.76631 R7 2.60648 0.00431 0.00000 -0.01028 -0.00985 2.59664 R8 2.76180 -0.00092 0.00000 0.00088 0.00068 2.76248 R9 2.58153 0.00101 0.00000 0.00031 0.00077 2.58230 R10 2.55930 -0.00032 0.00000 -0.00343 -0.00324 2.55606 R11 2.06138 -0.00007 0.00000 -0.00018 -0.00018 2.06119 R12 2.05609 -0.00002 0.00000 -0.00012 -0.00012 2.05597 R13 2.05813 0.00152 0.00000 -0.00614 -0.00614 2.05199 R14 4.10571 0.00842 0.00000 0.19076 0.19024 4.29596 R15 2.05172 0.00146 0.00000 -0.00689 -0.00689 2.04483 R16 2.04836 -0.00029 0.00000 -0.00024 -0.00024 2.04812 R17 4.18362 -0.00308 0.00000 -0.07061 -0.07067 4.11295 R18 2.04739 -0.00007 0.00000 -0.00106 -0.00106 2.04634 R19 2.76581 -0.00257 0.00000 -0.03384 -0.03465 2.73116 R20 2.71266 0.00161 0.00000 -0.01259 -0.01259 2.70007 A1 2.10880 0.00006 0.00000 0.00049 0.00065 2.10946 A2 2.12048 -0.00008 0.00000 0.00172 0.00163 2.12211 A3 2.05390 0.00002 0.00000 -0.00220 -0.00229 2.05162 A4 2.12341 -0.00024 0.00000 -0.00054 -0.00093 2.12248 A5 2.11538 0.00003 0.00000 0.00384 0.00403 2.11941 A6 2.04419 0.00021 0.00000 -0.00326 -0.00306 2.04113 A7 2.05203 0.00002 0.00000 -0.00046 -0.00034 2.05169 A8 2.10263 0.00039 0.00000 0.00067 0.00251 2.10514 A9 2.11841 -0.00037 0.00000 0.00280 0.00063 2.11904 A10 2.06251 -0.00021 0.00000 -0.00321 -0.00296 2.05954 A11 2.11142 0.00042 0.00000 0.00545 0.00343 2.11485 A12 2.10211 -0.00022 0.00000 -0.00119 0.00053 2.10264 A13 2.12258 0.00009 0.00000 0.00182 0.00137 2.12395 A14 2.04126 0.00000 0.00000 -0.00139 -0.00116 2.04010 A15 2.11932 -0.00009 0.00000 -0.00042 -0.00019 2.11913 A16 2.09654 0.00028 0.00000 0.00246 0.00259 2.09914 A17 2.05904 -0.00010 0.00000 -0.00268 -0.00275 2.05629 A18 2.12758 -0.00018 0.00000 0.00025 0.00018 2.12776 A19 2.12268 0.00008 0.00000 0.01503 0.00951 2.13219 A20 1.79529 -0.00168 0.00000 -0.05655 -0.05721 1.73808 A21 2.09711 0.00061 0.00000 0.03179 0.03045 2.12756 A22 1.58887 -0.00004 0.00000 -0.06127 -0.06111 1.52776 A23 1.93093 -0.00028 0.00000 0.02383 0.02111 1.95204 A24 1.80260 0.00105 0.00000 -0.01301 -0.01157 1.79102 A25 2.14084 -0.00046 0.00000 -0.00700 -0.00595 2.13489 A26 1.59746 0.00099 0.00000 0.03641 0.03442 1.63188 A27 2.17251 0.00009 0.00000 0.00043 -0.00121 2.17130 A28 1.81110 -0.00041 0.00000 0.00330 0.00379 1.81489 A29 1.96814 0.00031 0.00000 0.00415 0.00391 1.97205 A30 1.36035 0.00023 0.00000 -0.00408 -0.00296 1.35739 A31 1.72681 -0.00075 0.00000 -0.02858 -0.03329 1.69352 A32 1.75305 0.00001 0.00000 -0.00524 -0.00339 1.74966 A33 2.18989 0.00011 0.00000 0.05730 0.05913 2.24903 A34 2.06105 0.00229 0.00000 0.06246 0.05781 2.11886 D1 -0.02583 0.00011 0.00000 0.01227 0.01222 -0.01361 D2 3.13856 0.00011 0.00000 0.00994 0.00999 -3.13464 D3 3.11724 0.00009 0.00000 0.01016 0.01008 3.12732 D4 -0.00156 0.00009 0.00000 0.00783 0.00785 0.00629 D5 0.00287 -0.00006 0.00000 -0.00120 -0.00130 0.00157 D6 -3.13065 -0.00004 0.00000 -0.00646 -0.00647 -3.13712 D7 -3.14014 -0.00005 0.00000 0.00083 0.00075 -3.13939 D8 0.00952 -0.00002 0.00000 -0.00443 -0.00441 0.00511 D9 0.02234 0.00005 0.00000 -0.00699 -0.00680 0.01555 D10 3.01368 0.00035 0.00000 0.01550 0.01559 3.02927 D11 -3.14115 0.00005 0.00000 -0.00467 -0.00458 3.13746 D12 -0.14982 0.00034 0.00000 0.01783 0.01780 -0.13201 D13 0.00268 -0.00024 0.00000 -0.00846 -0.00864 -0.00596 D14 3.01661 -0.00040 0.00000 0.00080 0.00060 3.01721 D15 -2.98721 -0.00061 0.00000 -0.03097 -0.03138 -3.01859 D16 0.02671 -0.00077 0.00000 -0.02172 -0.02214 0.00457 D17 2.68794 -0.00037 0.00000 0.10492 0.10559 2.79354 D18 -1.86137 -0.00150 0.00000 -0.00228 -0.00281 -1.86418 D19 0.12661 -0.00111 0.00000 -0.04425 -0.04521 0.08139 D20 -0.60970 -0.00003 0.00000 0.12799 0.12878 -0.48093 D21 1.12417 -0.00116 0.00000 0.02079 0.02037 1.14454 D22 3.11215 -0.00077 0.00000 -0.02118 -0.02203 3.09012 D23 -0.02512 0.00029 0.00000 0.01957 0.01962 -0.00550 D24 3.12203 0.00010 0.00000 0.01625 0.01621 3.13824 D25 -3.03976 0.00040 0.00000 0.00986 0.01023 -3.02953 D26 0.10740 0.00021 0.00000 0.00655 0.00681 0.11421 D27 -2.93054 0.00001 0.00000 -0.01690 -0.01675 -2.94729 D28 -1.05516 0.00008 0.00000 0.01025 0.00990 -1.04526 D29 0.27823 0.00105 0.00000 0.03070 0.03032 0.30855 D30 0.08050 -0.00015 0.00000 -0.00757 -0.00753 0.07297 D31 1.95587 -0.00008 0.00000 0.01958 0.01913 1.97500 D32 -2.99392 0.00089 0.00000 0.04003 0.03955 -2.95437 D33 0.02286 -0.00013 0.00000 -0.01484 -0.01481 0.00805 D34 -3.12712 -0.00016 0.00000 -0.00939 -0.00944 -3.13656 D35 -3.12454 0.00007 0.00000 -0.01138 -0.01124 -3.13578 D36 0.00866 0.00005 0.00000 -0.00593 -0.00587 0.00279 D37 -0.78074 -0.00019 0.00000 -0.11986 -0.11865 -0.89939 D38 -3.02835 -0.00005 0.00000 -0.16927 -0.16895 3.08588 D39 1.36287 -0.00040 0.00000 -0.13114 -0.12917 1.23371 D40 -0.88474 -0.00026 0.00000 -0.18056 -0.17947 -1.06421 D41 -2.97437 -0.00058 0.00000 -0.12395 -0.12315 -3.09752 D42 1.06120 -0.00044 0.00000 -0.17337 -0.17346 0.88775 D43 1.11918 -0.00031 0.00000 -0.13247 -0.13479 0.98439 D44 -2.99596 -0.00056 0.00000 -0.12771 -0.12888 -3.12484 D45 -1.06219 -0.00014 0.00000 -0.12458 -0.12587 -1.18805 D46 -0.20004 0.00065 0.00000 0.14489 0.14622 -0.05382 D47 1.71487 0.00010 0.00000 0.13904 0.13798 1.85285 Item Value Threshold Converged? Maximum Force 0.008418 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.346656 0.001800 NO RMS Displacement 0.056555 0.001200 NO Predicted change in Energy=-1.868547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.771484 -1.092025 -0.394467 2 6 0 1.588689 -1.531395 0.094520 3 6 0 0.577951 -0.605390 0.601661 4 6 0 0.881176 0.825596 0.544665 5 6 0 2.172709 1.232112 -0.006401 6 6 0 3.073817 0.325394 -0.448463 7 1 0 -1.315934 -0.492486 1.629439 8 1 0 3.530514 -1.783844 -0.760559 9 1 0 1.354448 -2.594238 0.145334 10 6 0 -0.665074 -1.059894 0.971002 11 6 0 -0.062144 1.761718 0.862671 12 1 0 2.378397 2.302645 -0.043228 13 1 0 4.037883 0.623751 -0.854971 14 1 0 0.078172 2.817382 0.661303 15 16 0 -1.892130 -0.261815 -0.768364 16 8 0 -1.431088 1.106093 -0.697205 17 8 0 -3.176712 -0.793192 -0.438202 18 1 0 -0.965517 1.554381 1.422621 19 1 0 -0.912034 -2.113415 0.970779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353203 0.000000 3 C 2.457778 1.461597 0.000000 4 C 2.851755 2.501722 1.463870 0.000000 5 C 2.431201 2.826346 2.507869 1.461844 0.000000 6 C 1.450310 2.438873 2.863297 2.458492 1.352609 7 H 4.600285 3.445597 2.157747 2.782331 4.221473 8 H 1.090304 2.136722 3.458617 3.941038 3.392400 9 H 2.134484 1.089535 2.183277 3.475445 3.915805 10 C 3.698036 2.463733 1.374081 2.475425 3.776456 11 C 4.213513 3.762963 2.465978 1.366493 2.455674 12 H 3.435356 3.916947 3.480540 2.183796 1.090737 13 H 2.181677 3.397755 3.950151 3.458977 2.137533 14 H 4.863336 4.638400 3.459581 2.150727 2.710349 15 S 4.751668 3.804274 2.845402 3.255416 4.397194 16 O 4.752366 4.086835 2.941507 2.639599 3.671572 17 O 5.955859 4.851575 3.900523 4.478053 5.736254 18 H 4.926505 4.220169 2.778647 2.170762 3.463297 19 H 4.058995 2.712967 2.151846 3.469144 4.654360 6 7 8 9 10 6 C 0.000000 7 H 4.925090 0.000000 8 H 2.180564 5.555876 0.000000 9 H 3.439924 3.708217 2.492518 0.000000 10 C 4.232401 1.085868 4.596235 2.667285 0.000000 11 C 3.690034 2.690977 5.302176 4.636341 2.887344 12 H 2.134794 4.925307 4.305965 5.006346 4.647371 13 H 1.087974 6.006798 2.462285 4.307770 5.318519 14 H 4.051601 3.719683 5.925507 5.583971 3.959999 15 S 5.010767 2.476827 5.632202 4.100648 2.273322 16 O 4.578813 2.825241 5.742233 4.707604 2.839224 17 O 6.349839 2.797867 6.787650 4.910773 2.892285 18 H 4.618180 2.086918 6.010351 4.921864 2.669955 19 H 4.883549 1.795656 4.779371 2.459572 1.082079 11 12 13 14 15 11 C 0.000000 12 H 2.658852 0.000000 13 H 4.588625 2.496299 0.000000 14 H 1.083819 2.460153 4.773930 0.000000 15 S 3.178649 5.033854 5.996397 3.925238 0.000000 16 O 2.176480 4.046183 5.492466 2.655545 1.445267 17 O 4.233246 6.371770 7.364225 4.983917 1.428818 18 H 1.082874 3.726979 5.575617 1.806672 2.992924 19 H 3.968709 5.599709 5.943662 5.038754 2.722798 16 17 18 19 16 O 0.000000 17 O 2.592599 0.000000 18 H 2.216163 3.723324 0.000000 19 H 3.662898 2.976068 3.695909 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.662162 -1.214083 -0.424249 2 6 0 1.493576 -1.564474 0.161236 3 6 0 0.556509 -0.560827 0.662099 4 6 0 0.917069 0.847536 0.490565 5 6 0 2.188886 1.156013 -0.160827 6 6 0 3.021432 0.180995 -0.591822 7 1 0 -1.264506 -0.292129 1.787968 8 1 0 3.366923 -1.963258 -0.785929 9 1 0 1.217293 -2.609537 0.297611 10 6 0 -0.680091 -0.931272 1.132938 11 6 0 0.036127 1.845759 0.798451 12 1 0 2.437882 2.210997 -0.282137 13 1 0 3.970856 0.406503 -1.072893 14 1 0 0.209253 2.878267 0.518061 15 16 0 -1.975463 -0.191472 -0.582492 16 8 0 -1.452424 1.154949 -0.631255 17 8 0 -3.259207 -0.639140 -0.143044 18 1 0 -0.839489 1.718127 1.422649 19 1 0 -0.971771 -1.969773 1.218585 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0069747 0.6932064 0.5931785 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3431081536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001499 -0.002492 -0.000056 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.314395936772E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000567207 0.000715656 -0.000143410 2 6 -0.000694276 0.000155186 0.001045157 3 6 -0.001115005 -0.000109768 -0.000385511 4 6 -0.001308047 0.000896746 0.000915562 5 6 -0.000654919 0.000003976 -0.000016065 6 6 0.000105038 -0.000750277 -0.000110597 7 1 -0.000533044 -0.000169486 0.001648063 8 1 -0.000020987 0.000002204 0.000016402 9 1 -0.000010351 0.000027776 -0.000153520 10 6 0.005784442 -0.000822207 0.003188783 11 6 0.002646732 -0.001211840 0.000571437 12 1 0.000027597 -0.000035422 0.000018795 13 1 0.000044561 -0.000012295 0.000125820 14 1 -0.000379615 -0.000544788 -0.000881189 15 16 -0.004298989 -0.001313196 -0.005682348 16 8 0.000414341 0.004479670 -0.000575718 17 8 -0.000552093 -0.000176628 0.000183988 18 1 -0.000046046 -0.000066786 0.000090944 19 1 0.000023453 -0.001068521 0.000143407 ------------------------------------------------------------------- Cartesian Forces: Max 0.005784442 RMS 0.001568522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006701393 RMS 0.000908816 Search for a saddle point. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05253 0.00417 0.00784 0.01048 0.01195 Eigenvalues --- 0.01321 0.01800 0.02050 0.02222 0.02548 Eigenvalues --- 0.02650 0.02845 0.03015 0.03226 0.03726 Eigenvalues --- 0.04329 0.05067 0.05362 0.06398 0.06978 Eigenvalues --- 0.07378 0.09624 0.10422 0.10950 0.11066 Eigenvalues --- 0.11146 0.11707 0.12739 0.13880 0.15100 Eigenvalues --- 0.15541 0.15992 0.16584 0.25309 0.25568 Eigenvalues --- 0.25707 0.26236 0.26473 0.26829 0.27169 Eigenvalues --- 0.27785 0.28039 0.28789 0.38486 0.41010 Eigenvalues --- 0.47114 0.48825 0.50881 0.52674 0.57384 Eigenvalues --- 0.68339 Eigenvectors required to have negative eigenvalues: R17 R14 R19 D29 D32 1 0.82448 0.27117 -0.18604 -0.17817 -0.16245 D20 D17 A30 R9 R7 1 0.13919 0.13371 -0.12573 -0.12484 -0.08135 RFO step: Lambda0=5.716346011D-05 Lambda=-9.58347678D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03165264 RMS(Int)= 0.00110754 Iteration 2 RMS(Cart)= 0.00145862 RMS(Int)= 0.00032719 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00032719 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55718 0.00039 0.00000 0.00199 0.00204 2.55922 R2 2.74069 -0.00073 0.00000 -0.00263 -0.00254 2.73815 R3 2.06038 -0.00002 0.00000 -0.00022 -0.00022 2.06016 R4 2.76202 -0.00061 0.00000 -0.00077 -0.00081 2.76121 R5 2.05892 -0.00003 0.00000 -0.00033 -0.00033 2.05859 R6 2.76631 -0.00030 0.00000 0.00109 0.00131 2.76762 R7 2.59664 -0.00160 0.00000 -0.01335 -0.01317 2.58347 R8 2.76248 -0.00031 0.00000 -0.00378 -0.00382 2.75866 R9 2.58230 -0.00198 0.00000 -0.00119 -0.00105 2.58125 R10 2.55606 0.00024 0.00000 0.00260 0.00264 2.55870 R11 2.06119 -0.00003 0.00000 -0.00005 -0.00005 2.06114 R12 2.05597 -0.00001 0.00000 -0.00023 -0.00023 2.05574 R13 2.05199 0.00123 0.00000 -0.00051 -0.00051 2.05148 R14 4.29596 0.00670 0.00000 0.11393 0.11377 4.40973 R15 2.04483 0.00103 0.00000 0.00039 0.00039 2.04522 R16 2.04812 -0.00042 0.00000 -0.00007 -0.00007 2.04805 R17 4.11295 0.00094 0.00000 -0.08509 -0.08513 4.02782 R18 2.04634 0.00010 0.00000 0.00167 0.00167 2.04801 R19 2.73116 0.00395 0.00000 0.02430 0.02401 2.75517 R20 2.70007 0.00060 0.00000 -0.00637 -0.00637 2.69370 A1 2.10946 -0.00008 0.00000 -0.00008 -0.00003 2.10943 A2 2.12211 0.00003 0.00000 -0.00082 -0.00085 2.12127 A3 2.05162 0.00006 0.00000 0.00090 0.00088 2.05249 A4 2.12248 0.00010 0.00000 -0.00035 -0.00043 2.12205 A5 2.11941 -0.00010 0.00000 -0.00016 -0.00012 2.11929 A6 2.04113 0.00000 0.00000 0.00055 0.00059 2.04172 A7 2.05169 0.00005 0.00000 0.00001 0.00002 2.05171 A8 2.10514 -0.00038 0.00000 0.00433 0.00468 2.10982 A9 2.11904 0.00036 0.00000 -0.00346 -0.00385 2.11519 A10 2.05954 -0.00009 0.00000 0.00017 0.00021 2.05975 A11 2.11485 0.00043 0.00000 -0.00353 -0.00396 2.11090 A12 2.10264 -0.00034 0.00000 0.00321 0.00359 2.10622 A13 2.12395 0.00013 0.00000 0.00033 0.00024 2.12419 A14 2.04010 -0.00004 0.00000 0.00109 0.00112 2.04123 A15 2.11913 -0.00009 0.00000 -0.00143 -0.00139 2.11774 A16 2.09914 -0.00011 0.00000 -0.00008 -0.00004 2.09910 A17 2.05629 0.00005 0.00000 0.00085 0.00082 2.05711 A18 2.12776 0.00006 0.00000 -0.00076 -0.00078 2.12697 A19 2.13219 0.00001 0.00000 0.01283 0.01199 2.14419 A20 1.73808 0.00005 0.00000 -0.02550 -0.02590 1.71218 A21 2.12756 -0.00009 0.00000 0.01032 0.01015 2.13771 A22 1.52776 0.00040 0.00000 -0.01797 -0.01761 1.51014 A23 1.95204 -0.00021 0.00000 -0.00303 -0.00348 1.94856 A24 1.79102 0.00029 0.00000 -0.00594 -0.00555 1.78548 A25 2.13489 0.00009 0.00000 -0.00263 -0.00215 2.13274 A26 1.63188 0.00121 0.00000 0.03577 0.03551 1.66739 A27 2.17130 -0.00020 0.00000 -0.00137 -0.00199 2.16932 A28 1.81489 -0.00154 0.00000 -0.03081 -0.03069 1.78420 A29 1.97205 0.00013 0.00000 0.00219 0.00217 1.97422 A30 1.35739 0.00002 0.00000 0.00783 0.00805 1.36544 A31 1.69352 -0.00087 0.00000 -0.01871 -0.02023 1.67329 A32 1.74966 0.00018 0.00000 -0.00222 -0.00141 1.74825 A33 2.24903 0.00041 0.00000 0.01630 0.01669 2.26571 A34 2.11886 -0.00074 0.00000 0.01300 0.01125 2.13011 D1 -0.01361 0.00001 0.00000 -0.00096 -0.00097 -0.01458 D2 -3.13464 0.00005 0.00000 -0.00358 -0.00358 -3.13822 D3 3.12732 -0.00004 0.00000 -0.00084 -0.00085 3.12647 D4 0.00629 0.00000 0.00000 -0.00347 -0.00346 0.00283 D5 0.00157 -0.00005 0.00000 0.00132 0.00132 0.00289 D6 -3.13712 -0.00009 0.00000 -0.00212 -0.00211 -3.13923 D7 -3.13939 0.00000 0.00000 0.00121 0.00120 -3.13819 D8 0.00511 -0.00004 0.00000 -0.00223 -0.00222 0.00289 D9 0.01555 0.00003 0.00000 -0.00412 -0.00409 0.01146 D10 3.02927 0.00037 0.00000 0.00328 0.00326 3.03253 D11 3.13746 -0.00001 0.00000 -0.00161 -0.00159 3.13586 D12 -0.13201 0.00033 0.00000 0.00578 0.00576 -0.12625 D13 -0.00596 -0.00003 0.00000 0.00859 0.00857 0.00262 D14 3.01721 -0.00004 0.00000 0.00732 0.00731 3.02452 D15 -3.01859 -0.00031 0.00000 0.00053 0.00053 -3.01806 D16 0.00457 -0.00032 0.00000 -0.00075 -0.00074 0.00384 D17 2.79354 -0.00093 0.00000 0.02349 0.02374 2.81728 D18 -1.86418 -0.00042 0.00000 -0.01173 -0.01191 -1.87608 D19 0.08139 -0.00005 0.00000 -0.03352 -0.03370 0.04769 D20 -0.48093 -0.00061 0.00000 0.03146 0.03168 -0.44924 D21 1.14454 -0.00009 0.00000 -0.00376 -0.00396 1.14058 D22 3.09012 0.00027 0.00000 -0.02554 -0.02576 3.06436 D23 -0.00550 -0.00001 0.00000 -0.00860 -0.00860 -0.01410 D24 3.13824 0.00005 0.00000 -0.00266 -0.00267 3.13557 D25 -3.02953 -0.00005 0.00000 -0.00686 -0.00680 -3.03633 D26 0.11421 0.00001 0.00000 -0.00092 -0.00087 0.11334 D27 -2.94729 0.00018 0.00000 0.00098 0.00099 -2.94630 D28 -1.04526 -0.00083 0.00000 -0.01255 -0.01246 -1.05772 D29 0.30855 0.00004 0.00000 0.02168 0.02161 0.33016 D30 0.07297 0.00019 0.00000 -0.00054 -0.00056 0.07241 D31 1.97500 -0.00083 0.00000 -0.01408 -0.01401 1.96099 D32 -2.95437 0.00004 0.00000 0.02016 0.02006 -2.93431 D33 0.00805 0.00005 0.00000 0.00361 0.00363 0.01168 D34 -3.13656 0.00009 0.00000 0.00720 0.00720 -3.12937 D35 -3.13578 -0.00002 0.00000 -0.00259 -0.00256 -3.13834 D36 0.00279 0.00002 0.00000 0.00100 0.00101 0.00380 D37 -0.89939 0.00034 0.00000 -0.06876 -0.06840 -0.96779 D38 3.08588 0.00016 0.00000 -0.07886 -0.07874 3.00714 D39 1.23371 0.00043 0.00000 -0.06024 -0.05988 1.17382 D40 -1.06421 0.00024 0.00000 -0.07034 -0.07023 -1.13444 D41 -3.09752 0.00031 0.00000 -0.06764 -0.06745 3.11822 D42 0.88775 0.00013 0.00000 -0.07773 -0.07779 0.80995 D43 0.98439 -0.00067 0.00000 -0.08105 -0.08139 0.90300 D44 -3.12484 -0.00054 0.00000 -0.07909 -0.07956 3.07878 D45 -1.18805 -0.00020 0.00000 -0.07116 -0.07175 -1.25980 D46 -0.05382 0.00029 0.00000 0.08824 0.08817 0.03435 D47 1.85285 -0.00008 0.00000 0.07519 0.07462 1.92748 Item Value Threshold Converged? Maximum Force 0.006701 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.186284 0.001800 NO RMS Displacement 0.031981 0.001200 NO Predicted change in Energy=-4.934110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.771686 -1.096547 -0.392620 2 6 0 1.593501 -1.537379 0.109003 3 6 0 0.582051 -0.611304 0.613350 4 6 0 0.880385 0.820904 0.544635 5 6 0 2.161879 1.227864 -0.023904 6 6 0 3.065535 0.320523 -0.463758 7 1 0 -1.313636 -0.484609 1.637105 8 1 0 3.531524 -1.788783 -0.755897 9 1 0 1.364266 -2.600619 0.169671 10 6 0 -0.650451 -1.060099 0.998734 11 6 0 -0.065314 1.751711 0.868729 12 1 0 2.363685 2.298664 -0.071980 13 1 0 4.025853 0.620488 -0.877560 14 1 0 0.067246 2.806758 0.659242 15 16 0 -1.882180 -0.220948 -0.796820 16 8 0 -1.456183 1.164053 -0.635642 17 8 0 -3.147939 -0.822721 -0.536779 18 1 0 -0.951492 1.542738 1.456567 19 1 0 -0.915809 -2.109314 0.990061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354281 0.000000 3 C 2.458035 1.461168 0.000000 4 C 2.851681 2.501962 1.464564 0.000000 5 C 2.431193 2.826179 2.506888 1.459822 0.000000 6 C 1.448964 2.438594 2.862893 2.458072 1.354006 7 H 4.602619 3.448894 2.158183 2.776974 4.215533 8 H 1.090191 2.137098 3.458422 3.940862 3.392919 9 H 2.135236 1.089361 2.183137 3.475854 3.915474 10 C 3.694349 2.460638 1.367113 2.467355 3.766930 11 C 4.213329 3.761246 2.463360 1.365937 2.455932 12 H 3.434637 3.916780 3.480203 2.182697 1.090711 13 H 2.180898 3.397946 3.949671 3.457858 2.138231 14 H 4.863763 4.637213 3.456918 2.148940 2.710550 15 S 4.752738 3.825424 2.865902 3.242950 4.364731 16 O 4.800442 4.141595 2.977629 2.640142 3.669968 17 O 5.927708 4.838288 3.909006 4.483119 5.715078 18 H 4.924162 4.216639 2.775368 2.169893 3.461795 19 H 4.066340 2.720296 2.151634 3.465674 4.651564 6 7 8 9 10 6 C 0.000000 7 H 4.923312 0.000000 8 H 2.179831 5.559038 0.000000 9 H 3.439276 3.715107 2.492541 0.000000 10 C 4.225346 1.085597 4.593324 2.668264 0.000000 11 C 3.691346 2.673918 5.302052 4.634130 2.874990 12 H 2.135210 4.918361 4.305672 5.006017 4.638182 13 H 1.087853 6.004576 2.462469 4.307699 5.311561 14 H 4.053668 3.700831 5.926452 5.582264 3.947522 15 S 4.988387 2.513314 5.636309 4.139608 2.333526 16 O 4.602935 2.811366 5.797492 4.772443 2.875281 17 O 6.318196 2.864395 6.752519 4.901020 2.941360 18 H 4.617138 2.067336 6.007617 4.917951 2.659887 19 H 4.885570 1.793488 4.788515 2.472481 1.082285 11 12 13 14 15 11 C 0.000000 12 H 2.661602 0.000000 13 H 4.589863 2.495603 0.000000 14 H 1.083781 2.463022 4.776202 0.000000 15 S 3.156968 4.990112 5.968199 3.884249 0.000000 16 O 2.131429 4.024481 5.514228 2.587670 1.457972 17 O 4.255083 6.351148 7.325455 4.994096 1.425446 18 H 1.083760 3.728040 5.574286 1.808674 3.009073 19 H 3.955449 5.595827 5.946416 5.024301 2.773579 16 17 18 19 16 O 0.000000 17 O 2.611338 0.000000 18 H 2.185281 3.793838 0.000000 19 H 3.694569 2.994824 3.681900 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.667382 -1.202060 -0.436385 2 6 0 1.511975 -1.563145 0.170847 3 6 0 0.569431 -0.567556 0.676243 4 6 0 0.910840 0.844447 0.490142 5 6 0 2.163528 1.163365 -0.188198 6 6 0 3.003640 0.194862 -0.623566 7 1 0 -1.246394 -0.300692 1.811725 8 1 0 3.376641 -1.945498 -0.800759 9 1 0 1.251445 -2.610448 0.319126 10 6 0 -0.648356 -0.942160 1.171889 11 6 0 0.021687 1.830327 0.811441 12 1 0 2.397827 2.220094 -0.322652 13 1 0 3.943039 0.429673 -1.119364 14 1 0 0.175368 2.863361 0.521953 15 16 0 -1.970799 -0.176553 -0.591726 16 8 0 -1.487978 1.198639 -0.554163 17 8 0 -3.235515 -0.710680 -0.208191 18 1 0 -0.828794 1.694873 1.469369 19 1 0 -0.949170 -1.978666 1.252565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9729198 0.6949553 0.5942243 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1033480724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004295 -0.001225 -0.003554 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.350570094395E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000873785 -0.000551984 0.000367278 2 6 0.001033065 0.000030540 -0.000233063 3 6 0.001582979 0.001708395 -0.000496361 4 6 -0.000578589 -0.000290549 0.000444741 5 6 0.000997546 -0.000497647 -0.000536489 6 6 -0.000458432 0.000898491 0.000407159 7 1 -0.000067820 -0.000145415 0.000827768 8 1 -0.000013703 -0.000007563 0.000011379 9 1 0.000031926 0.000025706 -0.000005632 10 6 -0.000799055 -0.002507998 0.001846390 11 6 0.002259054 0.000689027 0.002319373 12 1 -0.000021420 -0.000030152 -0.000074763 13 1 -0.000030817 0.000005358 0.000013256 14 1 -0.000614401 -0.000341504 -0.000874300 15 16 0.001303289 0.008912578 -0.002150390 16 8 -0.003695538 -0.007453479 -0.003066106 17 8 -0.000787602 0.000141950 0.000518903 18 1 0.000085377 0.000077030 0.000311853 19 1 0.000647926 -0.000662784 0.000369006 ------------------------------------------------------------------- Cartesian Forces: Max 0.008912578 RMS 0.001877786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007188885 RMS 0.000938012 Search for a saddle point. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05204 0.00305 0.00787 0.01065 0.01197 Eigenvalues --- 0.01403 0.01819 0.02045 0.02231 0.02548 Eigenvalues --- 0.02645 0.02839 0.03014 0.03213 0.03718 Eigenvalues --- 0.04375 0.05064 0.05297 0.06408 0.06989 Eigenvalues --- 0.07321 0.09627 0.10370 0.10949 0.11067 Eigenvalues --- 0.11144 0.11549 0.12691 0.13810 0.15101 Eigenvalues --- 0.15539 0.15921 0.16579 0.25306 0.25576 Eigenvalues --- 0.25751 0.26236 0.26478 0.26926 0.27193 Eigenvalues --- 0.27826 0.28039 0.28942 0.38557 0.40970 Eigenvalues --- 0.47109 0.48801 0.50861 0.52646 0.57385 Eigenvalues --- 0.68331 Eigenvectors required to have negative eigenvalues: R17 R14 R19 D20 D29 1 0.76598 0.33522 -0.18202 0.16322 -0.16007 D17 D32 R9 A30 D38 1 0.15368 -0.14563 -0.12462 -0.11982 -0.11672 RFO step: Lambda0=2.844940596D-04 Lambda=-5.05337094D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02084165 RMS(Int)= 0.00038981 Iteration 2 RMS(Cart)= 0.00035761 RMS(Int)= 0.00009830 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00009830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55922 -0.00092 0.00000 -0.00105 -0.00103 2.55819 R2 2.73815 0.00030 0.00000 -0.00102 -0.00097 2.73717 R3 2.06016 -0.00001 0.00000 -0.00006 -0.00006 2.06010 R4 2.76121 0.00027 0.00000 -0.00047 -0.00050 2.76071 R5 2.05859 -0.00003 0.00000 0.00000 0.00000 2.05859 R6 2.76762 -0.00044 0.00000 -0.00726 -0.00728 2.76035 R7 2.58347 0.00198 0.00000 0.01299 0.01296 2.59643 R8 2.75866 0.00045 0.00000 -0.00089 -0.00091 2.75776 R9 2.58125 -0.00022 0.00000 0.00921 0.00925 2.59050 R10 2.55870 -0.00093 0.00000 -0.00080 -0.00078 2.55792 R11 2.06114 -0.00003 0.00000 -0.00011 -0.00011 2.06103 R12 2.05574 -0.00003 0.00000 -0.00015 -0.00015 2.05559 R13 2.05148 0.00045 0.00000 0.00073 0.00073 2.05221 R14 4.40973 0.00373 0.00000 0.00805 0.00811 4.41783 R15 2.04522 0.00048 0.00000 -0.00072 -0.00072 2.04450 R16 2.04805 -0.00024 0.00000 0.00000 0.00000 2.04805 R17 4.02782 0.00263 0.00000 -0.07589 -0.07596 3.95186 R18 2.04801 0.00008 0.00000 0.00060 0.00060 2.04861 R19 2.75517 -0.00719 0.00000 -0.02158 -0.02162 2.73355 R20 2.69370 0.00073 0.00000 0.00288 0.00288 2.69658 A1 2.10943 0.00007 0.00000 -0.00073 -0.00073 2.10870 A2 2.12127 -0.00005 0.00000 0.00027 0.00027 2.12154 A3 2.05249 -0.00002 0.00000 0.00046 0.00046 2.05295 A4 2.12205 0.00000 0.00000 0.00023 0.00017 2.12222 A5 2.11929 -0.00003 0.00000 -0.00016 -0.00013 2.11916 A6 2.04172 0.00002 0.00000 -0.00009 -0.00006 2.04166 A7 2.05171 -0.00001 0.00000 0.00038 0.00042 2.05213 A8 2.10982 0.00005 0.00000 -0.00541 -0.00521 2.10461 A9 2.11519 -0.00005 0.00000 0.00493 0.00468 2.11987 A10 2.05975 -0.00011 0.00000 0.00067 0.00065 2.06041 A11 2.11090 0.00004 0.00000 0.00381 0.00362 2.11452 A12 2.10622 0.00004 0.00000 -0.00493 -0.00474 2.10148 A13 2.12419 0.00001 0.00000 0.00013 0.00007 2.12426 A14 2.04123 0.00001 0.00000 0.00028 0.00030 2.04153 A15 2.11774 -0.00002 0.00000 -0.00043 -0.00040 2.11734 A16 2.09910 0.00004 0.00000 -0.00080 -0.00079 2.09831 A17 2.05711 0.00000 0.00000 0.00056 0.00055 2.05766 A18 2.12697 -0.00003 0.00000 0.00024 0.00023 2.12721 A19 2.14419 -0.00017 0.00000 -0.00771 -0.00785 2.13633 A20 1.71218 -0.00099 0.00000 -0.00240 -0.00250 1.70968 A21 2.13771 -0.00005 0.00000 -0.00224 -0.00217 2.13554 A22 1.51014 0.00023 0.00000 0.00397 0.00407 1.51421 A23 1.94856 0.00005 0.00000 0.00403 0.00392 1.95249 A24 1.78548 0.00137 0.00000 0.01601 0.01599 1.80147 A25 2.13274 0.00000 0.00000 -0.00255 -0.00246 2.13028 A26 1.66739 0.00003 0.00000 0.01780 0.01777 1.68516 A27 2.16932 0.00011 0.00000 -0.00192 -0.00230 2.16702 A28 1.78420 -0.00064 0.00000 -0.03306 -0.03300 1.75120 A29 1.97422 -0.00006 0.00000 0.00255 0.00269 1.97691 A30 1.36544 0.00020 0.00000 0.02913 0.02918 1.39462 A31 1.67329 0.00088 0.00000 0.00415 0.00408 1.67738 A32 1.74825 -0.00045 0.00000 -0.00662 -0.00662 1.74163 A33 2.26571 -0.00034 0.00000 0.00191 0.00204 2.26775 A34 2.13011 0.00048 0.00000 0.01363 0.01337 2.14348 D1 -0.01458 -0.00008 0.00000 -0.00353 -0.00353 -0.01811 D2 -3.13822 -0.00003 0.00000 -0.00241 -0.00243 -3.14065 D3 3.12647 -0.00004 0.00000 -0.00244 -0.00243 3.12404 D4 0.00283 0.00000 0.00000 -0.00132 -0.00133 0.00149 D5 0.00289 -0.00002 0.00000 0.00228 0.00229 0.00518 D6 -3.13923 0.00006 0.00000 0.00333 0.00333 -3.13590 D7 -3.13819 -0.00006 0.00000 0.00123 0.00123 -3.13695 D8 0.00289 0.00002 0.00000 0.00228 0.00227 0.00516 D9 0.01146 0.00007 0.00000 -0.00337 -0.00339 0.00807 D10 3.03253 -0.00003 0.00000 -0.00402 -0.00406 3.02847 D11 3.13586 0.00003 0.00000 -0.00444 -0.00444 3.13142 D12 -0.12625 -0.00007 0.00000 -0.00509 -0.00511 -0.13136 D13 0.00262 0.00003 0.00000 0.01113 0.01117 0.01379 D14 3.02452 -0.00021 0.00000 0.00650 0.00655 3.03107 D15 -3.01806 0.00012 0.00000 0.01254 0.01257 -3.00549 D16 0.00384 -0.00011 0.00000 0.00791 0.00795 0.01179 D17 2.81728 -0.00044 0.00000 -0.03324 -0.03318 2.78410 D18 -1.87608 -0.00083 0.00000 -0.03122 -0.03113 -1.90722 D19 0.04769 0.00014 0.00000 -0.01388 -0.01386 0.03383 D20 -0.44924 -0.00054 0.00000 -0.03427 -0.03421 -0.48346 D21 1.14058 -0.00093 0.00000 -0.03225 -0.03216 1.10842 D22 3.06436 0.00004 0.00000 -0.01491 -0.01489 3.04946 D23 -0.01410 -0.00013 0.00000 -0.01281 -0.01284 -0.02694 D24 3.13557 -0.00011 0.00000 -0.00963 -0.00964 3.12593 D25 -3.03633 0.00011 0.00000 -0.00881 -0.00885 -3.04518 D26 0.11334 0.00012 0.00000 -0.00563 -0.00565 0.10768 D27 -2.94630 0.00081 0.00000 0.03504 0.03506 -2.91124 D28 -1.05772 0.00005 0.00000 0.00623 0.00631 -1.05141 D29 0.33016 0.00031 0.00000 0.05358 0.05356 0.38371 D30 0.07241 0.00056 0.00000 0.03068 0.03072 0.10313 D31 1.96099 -0.00020 0.00000 0.00188 0.00197 1.96296 D32 -2.93431 0.00006 0.00000 0.04923 0.04922 -2.88510 D33 0.01168 0.00012 0.00000 0.00611 0.00611 0.01779 D34 -3.12937 0.00004 0.00000 0.00502 0.00503 -3.12434 D35 -3.13834 0.00011 0.00000 0.00279 0.00277 -3.13557 D36 0.00380 0.00003 0.00000 0.00170 0.00169 0.00549 D37 -0.96779 0.00031 0.00000 -0.00074 -0.00051 -0.96830 D38 3.00714 0.00051 0.00000 -0.00216 -0.00204 3.00510 D39 1.17382 0.00014 0.00000 -0.00805 -0.00797 1.16585 D40 -1.13444 0.00035 0.00000 -0.00947 -0.00949 -1.14393 D41 3.11822 0.00027 0.00000 -0.00277 -0.00263 3.11559 D42 0.80995 0.00048 0.00000 -0.00419 -0.00415 0.80580 D43 0.90300 0.00021 0.00000 -0.03191 -0.03174 0.87126 D44 3.07878 0.00005 0.00000 -0.03758 -0.03751 3.04128 D45 -1.25980 0.00012 0.00000 -0.02596 -0.02648 -1.28628 D46 0.03435 0.00009 0.00000 0.02244 0.02248 0.05684 D47 1.92748 0.00015 0.00000 0.01798 0.01801 1.94549 Item Value Threshold Converged? Maximum Force 0.007189 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.080250 0.001800 NO RMS Displacement 0.020854 0.001200 NO Predicted change in Energy=-1.148436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.780277 -1.097973 -0.381246 2 6 0 1.601507 -1.540321 0.116184 3 6 0 0.583598 -0.615649 0.609223 4 6 0 0.876893 0.813548 0.538127 5 6 0 2.154807 1.224248 -0.034534 6 6 0 3.066112 0.319646 -0.462832 7 1 0 -1.310358 -0.511106 1.642814 8 1 0 3.545942 -1.789146 -0.734062 9 1 0 1.376679 -2.604142 0.182833 10 6 0 -0.655029 -1.075599 0.986119 11 6 0 -0.072253 1.749107 0.859124 12 1 0 2.349177 2.295856 -0.092811 13 1 0 4.025946 0.622354 -0.875551 14 1 0 0.049310 2.798426 0.616776 15 16 0 -1.885744 -0.183603 -0.790133 16 8 0 -1.463892 1.186494 -0.596921 17 8 0 -3.150116 -0.796469 -0.541137 18 1 0 -0.934105 1.551487 1.486330 19 1 0 -0.914143 -2.125778 0.963831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353738 0.000000 3 C 2.457451 1.460906 0.000000 4 C 2.849918 2.498760 1.460712 0.000000 5 C 2.429842 2.823420 2.503665 1.459342 0.000000 6 C 1.448448 2.437172 2.861286 2.457344 1.353595 7 H 4.601578 3.445118 2.160164 2.785517 4.222832 8 H 1.090157 2.136740 3.457888 3.939074 3.391922 9 H 2.134670 1.089360 2.182863 3.472265 3.912710 10 C 3.697501 2.462663 1.373973 2.473127 3.771764 11 C 4.216789 3.764807 2.466711 1.370835 2.456400 12 H 3.433237 3.913942 3.476634 2.182416 1.090651 13 H 2.180723 3.396852 3.948033 3.457105 2.137930 14 H 4.861702 4.635152 3.455637 2.151933 2.708386 15 S 4.772317 3.850067 2.870977 3.223468 4.345000 16 O 4.824756 4.164218 2.982401 2.628059 3.662333 17 O 5.940205 4.854206 3.911093 4.469202 5.699312 18 H 4.929920 4.226808 2.787331 2.173328 3.458538 19 H 4.063786 2.718412 2.156262 3.468238 4.651651 6 7 8 9 10 6 C 0.000000 7 H 4.927208 0.000000 8 H 2.179634 5.555769 0.000000 9 H 3.437965 3.705740 2.492111 0.000000 10 C 4.230019 1.085982 4.595250 2.666373 0.000000 11 C 3.693273 2.693628 5.305545 4.637623 2.886991 12 H 2.134553 4.927842 4.304729 5.003170 4.642849 13 H 1.087773 6.008579 2.462875 4.306863 5.316049 14 H 4.051049 3.722157 5.924273 5.580139 3.954817 15 S 4.988112 2.521420 5.664285 4.177209 2.337817 16 O 4.614146 2.814575 5.828523 4.800602 2.877037 17 O 6.316118 2.869806 6.771989 4.927849 2.938688 18 H 4.617185 2.102461 6.013384 4.930322 2.688806 19 H 4.884455 1.795875 4.784195 2.467115 1.081902 11 12 13 14 15 11 C 0.000000 12 H 2.658654 0.000000 13 H 4.590632 2.494964 0.000000 14 H 1.083781 2.458755 4.772416 0.000000 15 S 3.121564 4.956665 5.966987 3.823130 0.000000 16 O 2.091234 4.003037 5.525776 2.522135 1.446532 17 O 4.232485 6.325006 7.322619 4.949783 1.426969 18 H 1.084080 3.718563 5.571703 1.810549 3.016362 19 H 3.966670 5.596123 5.944748 5.029560 2.791495 16 17 18 19 16 O 0.000000 17 O 2.603576 0.000000 18 H 2.180328 3.812378 0.000000 19 H 3.702610 3.005257 3.714254 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.691520 -1.177061 -0.437061 2 6 0 1.538712 -1.558886 0.161143 3 6 0 0.577445 -0.580919 0.664920 4 6 0 0.898068 0.833614 0.491781 5 6 0 2.144030 1.176947 -0.185996 6 6 0 3.003738 0.225524 -0.619490 7 1 0 -1.240456 -0.367476 1.812085 8 1 0 3.415883 -1.907309 -0.798277 9 1 0 1.294473 -2.610841 0.304121 10 6 0 -0.643515 -0.985527 1.147983 11 6 0 -0.005832 1.810878 0.819053 12 1 0 2.358624 2.237962 -0.319099 13 1 0 3.940600 0.478628 -1.110892 14 1 0 0.123347 2.841185 0.508633 15 16 0 -1.969164 -0.162815 -0.593046 16 8 0 -1.504032 1.204243 -0.507842 17 8 0 -3.227846 -0.726583 -0.226814 18 1 0 -0.828239 1.672165 1.511609 19 1 0 -0.927573 -2.027980 1.203809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9821546 0.6952212 0.5932621 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2216150076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.007560 0.000190 -0.003594 Ang= -0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.348462433914E-02 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258130 0.000039587 -0.000143415 2 6 -0.000372648 -0.000142354 0.000089601 3 6 -0.002723049 -0.000917545 0.001125998 4 6 -0.001271887 0.001186152 0.000542930 5 6 -0.000323085 0.000174202 -0.000150007 6 6 0.000303661 -0.000111726 -0.000060780 7 1 -0.000209979 -0.000497841 -0.000049588 8 1 0.000016991 -0.000013495 0.000012666 9 1 0.000003728 -0.000005660 0.000012234 10 6 0.003524472 0.001441068 -0.000023137 11 6 0.001972358 -0.001325122 0.001392553 12 1 -0.000001747 0.000010620 -0.000027233 13 1 0.000004562 -0.000000760 0.000012477 14 1 -0.000276889 -0.000212761 -0.000312218 15 16 -0.003166196 -0.003552034 -0.001223245 16 8 0.001215288 0.003968364 -0.001558342 17 8 0.000329218 0.000373875 0.000116375 18 1 0.000123091 -0.000182422 0.000093031 19 1 0.000593982 -0.000232147 0.000150100 ------------------------------------------------------------------- Cartesian Forces: Max 0.003968364 RMS 0.001188433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003797585 RMS 0.000621287 Search for a saddle point. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04960 0.00166 0.00787 0.01065 0.01196 Eigenvalues --- 0.01402 0.01810 0.02030 0.02236 0.02548 Eigenvalues --- 0.02664 0.02840 0.03007 0.03141 0.03718 Eigenvalues --- 0.04391 0.05075 0.05337 0.06416 0.07008 Eigenvalues --- 0.07332 0.09625 0.10372 0.10949 0.11067 Eigenvalues --- 0.11143 0.11479 0.12719 0.13792 0.15102 Eigenvalues --- 0.15541 0.15926 0.16573 0.25307 0.25587 Eigenvalues --- 0.25869 0.26236 0.26475 0.27045 0.27281 Eigenvalues --- 0.27916 0.28039 0.29283 0.38903 0.40977 Eigenvalues --- 0.47109 0.48795 0.50927 0.52710 0.57386 Eigenvalues --- 0.68328 Eigenvectors required to have negative eigenvalues: R17 R14 R19 D20 D29 1 -0.74563 -0.33043 0.20897 -0.15928 0.15105 D17 D32 D38 D42 D45 1 -0.14918 0.13619 0.13160 0.12769 0.12573 RFO step: Lambda0=1.185627956D-05 Lambda=-1.91720175D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00522832 RMS(Int)= 0.00005389 Iteration 2 RMS(Cart)= 0.00005549 RMS(Int)= 0.00001385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55819 0.00033 0.00000 0.00070 0.00071 2.55890 R2 2.73717 0.00004 0.00000 -0.00024 -0.00023 2.73694 R3 2.06010 0.00002 0.00000 0.00007 0.00007 2.06016 R4 2.76071 0.00001 0.00000 0.00005 0.00005 2.76076 R5 2.05859 0.00001 0.00000 -0.00006 -0.00006 2.05853 R6 2.76035 -0.00004 0.00000 -0.00036 -0.00036 2.75999 R7 2.59643 -0.00316 0.00000 -0.00701 -0.00701 2.58942 R8 2.75776 0.00007 0.00000 -0.00015 -0.00015 2.75760 R9 2.59050 -0.00186 0.00000 -0.00331 -0.00331 2.58719 R10 2.55792 0.00031 0.00000 0.00069 0.00069 2.55861 R11 2.06103 0.00001 0.00000 0.00003 0.00003 2.06107 R12 2.05559 0.00000 0.00000 -0.00009 -0.00009 2.05550 R13 2.05221 -0.00016 0.00000 -0.00049 -0.00049 2.05172 R14 4.41783 0.00170 0.00000 -0.00226 -0.00227 4.41557 R15 2.04450 0.00008 0.00000 0.00067 0.00067 2.04517 R16 2.04805 -0.00017 0.00000 0.00041 0.00041 2.04846 R17 3.95186 0.00116 0.00000 0.00655 0.00655 3.95841 R18 2.04861 -0.00001 0.00000 -0.00007 -0.00007 2.04854 R19 2.73355 0.00380 0.00000 0.01583 0.01582 2.74937 R20 2.69658 -0.00043 0.00000 -0.00076 -0.00076 2.69582 A1 2.10870 -0.00005 0.00000 0.00012 0.00012 2.10882 A2 2.12154 0.00002 0.00000 -0.00021 -0.00021 2.12133 A3 2.05295 0.00003 0.00000 0.00009 0.00009 2.05304 A4 2.12222 0.00002 0.00000 0.00005 0.00005 2.12226 A5 2.11916 -0.00001 0.00000 -0.00019 -0.00019 2.11897 A6 2.04166 -0.00001 0.00000 0.00013 0.00013 2.04179 A7 2.05213 0.00005 0.00000 -0.00033 -0.00033 2.05180 A8 2.10461 -0.00032 0.00000 0.00118 0.00121 2.10582 A9 2.11987 0.00028 0.00000 -0.00101 -0.00104 2.11883 A10 2.06041 -0.00001 0.00000 0.00049 0.00049 2.06090 A11 2.11452 0.00016 0.00000 -0.00220 -0.00222 2.11230 A12 2.10148 -0.00014 0.00000 0.00133 0.00135 2.10283 A13 2.12426 0.00005 0.00000 -0.00011 -0.00012 2.12414 A14 2.04153 -0.00002 0.00000 0.00013 0.00014 2.04167 A15 2.11734 -0.00003 0.00000 -0.00002 -0.00002 2.11732 A16 2.09831 -0.00007 0.00000 -0.00031 -0.00031 2.09800 A17 2.05766 0.00003 0.00000 0.00027 0.00027 2.05793 A18 2.12721 0.00004 0.00000 0.00005 0.00004 2.12725 A19 2.13633 0.00019 0.00000 0.00473 0.00471 2.14104 A20 1.70968 0.00060 0.00000 0.00481 0.00482 1.71449 A21 2.13554 -0.00035 0.00000 -0.00265 -0.00264 2.13290 A22 1.51421 -0.00004 0.00000 -0.00063 -0.00066 1.51355 A23 1.95249 0.00000 0.00000 -0.00344 -0.00344 1.94905 A24 1.80147 -0.00012 0.00000 -0.00033 -0.00032 1.80115 A25 2.13028 0.00001 0.00000 -0.00056 -0.00057 2.12971 A26 1.68516 0.00044 0.00000 -0.00075 -0.00080 1.68435 A27 2.16702 -0.00010 0.00000 0.00098 0.00096 2.16798 A28 1.75120 -0.00082 0.00000 -0.00986 -0.00986 1.74134 A29 1.97691 0.00009 0.00000 0.00008 0.00009 1.97700 A30 1.39462 0.00028 0.00000 0.00745 0.00748 1.40211 A31 1.67738 -0.00044 0.00000 0.00173 0.00168 1.67906 A32 1.74163 0.00034 0.00000 0.00060 0.00060 1.74223 A33 2.26775 0.00021 0.00000 -0.00668 -0.00666 2.26109 A34 2.14348 -0.00120 0.00000 -0.00952 -0.00956 2.13392 D1 -0.01811 0.00003 0.00000 -0.00119 -0.00119 -0.01930 D2 -3.14065 0.00003 0.00000 -0.00042 -0.00042 -3.14108 D3 3.12404 0.00000 0.00000 -0.00122 -0.00122 3.12281 D4 0.00149 0.00000 0.00000 -0.00046 -0.00046 0.00104 D5 0.00518 0.00001 0.00000 0.00091 0.00090 0.00608 D6 -3.13590 -0.00002 0.00000 0.00169 0.00169 -3.13422 D7 -3.13695 0.00003 0.00000 0.00094 0.00094 -3.13601 D8 0.00516 0.00001 0.00000 0.00172 0.00172 0.00688 D9 0.00807 -0.00007 0.00000 -0.00156 -0.00155 0.00652 D10 3.02847 0.00008 0.00000 -0.00312 -0.00311 3.02536 D11 3.13142 -0.00007 0.00000 -0.00229 -0.00229 3.12913 D12 -0.13136 0.00008 0.00000 -0.00385 -0.00385 -0.13521 D13 0.01379 0.00007 0.00000 0.00444 0.00443 0.01822 D14 3.03107 0.00017 0.00000 0.00109 0.00108 3.03215 D15 -3.00549 -0.00003 0.00000 0.00585 0.00584 -2.99965 D16 0.01179 0.00007 0.00000 0.00251 0.00249 0.01428 D17 2.78410 -0.00012 0.00000 -0.00075 -0.00077 2.78333 D18 -1.90722 0.00024 0.00000 0.00228 0.00227 -1.90494 D19 0.03383 0.00040 0.00000 0.00436 0.00435 0.03818 D20 -0.48346 0.00001 0.00000 -0.00232 -0.00233 -0.48578 D21 1.10842 0.00038 0.00000 0.00072 0.00071 1.10913 D22 3.04946 0.00054 0.00000 0.00279 0.00279 3.05226 D23 -0.02694 -0.00004 0.00000 -0.00489 -0.00489 -0.03183 D24 3.12593 0.00000 0.00000 -0.00447 -0.00447 3.12146 D25 -3.04518 -0.00016 0.00000 -0.00131 -0.00130 -3.04648 D26 0.10768 -0.00012 0.00000 -0.00089 -0.00088 0.10681 D27 -2.91124 -0.00002 0.00000 0.00404 0.00404 -2.90720 D28 -1.05141 -0.00072 0.00000 -0.00867 -0.00868 -1.06009 D29 0.38371 -0.00009 0.00000 -0.00014 -0.00014 0.38357 D30 0.10313 0.00009 0.00000 0.00055 0.00055 0.10368 D31 1.96296 -0.00061 0.00000 -0.01216 -0.01217 1.95079 D32 -2.88510 0.00002 0.00000 -0.00363 -0.00364 -2.88874 D33 0.01779 0.00000 0.00000 0.00221 0.00221 0.02000 D34 -3.12434 0.00003 0.00000 0.00140 0.00140 -3.12294 D35 -3.13557 -0.00005 0.00000 0.00177 0.00178 -3.13379 D36 0.00549 -0.00002 0.00000 0.00096 0.00096 0.00645 D37 -0.96830 0.00031 0.00000 0.00831 0.00834 -0.95996 D38 3.00510 0.00014 0.00000 0.01463 0.01465 3.01975 D39 1.16585 0.00051 0.00000 0.01310 0.01311 1.17897 D40 -1.14393 0.00034 0.00000 0.01942 0.01943 -1.12451 D41 3.11559 0.00050 0.00000 0.00941 0.00942 3.12500 D42 0.80580 0.00032 0.00000 0.01573 0.01573 0.82153 D43 0.87126 0.00009 0.00000 0.01757 0.01755 0.88881 D44 3.04128 0.00002 0.00000 0.01416 0.01417 3.05545 D45 -1.28628 0.00025 0.00000 0.01633 0.01631 -1.26997 D46 0.05684 -0.00046 0.00000 -0.01547 -0.01542 0.04142 D47 1.94549 -0.00032 0.00000 -0.01565 -0.01565 1.92984 Item Value Threshold Converged? Maximum Force 0.003798 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.023666 0.001800 NO RMS Displacement 0.005250 0.001200 NO Predicted change in Energy=-9.021110D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.781149 -1.097619 -0.379656 2 6 0 1.602184 -1.540603 0.117761 3 6 0 0.583557 -0.616389 0.610255 4 6 0 0.877196 0.812605 0.540427 5 6 0 2.153253 1.224305 -0.035440 6 6 0 3.065733 0.320022 -0.463061 7 1 0 -1.312069 -0.513318 1.639157 8 1 0 3.547645 -1.788695 -0.730960 9 1 0 1.378423 -2.604562 0.185282 10 6 0 -0.653209 -1.073715 0.982918 11 6 0 -0.072536 1.744716 0.862252 12 1 0 2.345737 2.296118 -0.096475 13 1 0 4.024791 0.623323 -0.877021 14 1 0 0.046031 2.794153 0.617954 15 16 0 -1.886861 -0.186501 -0.792112 16 8 0 -1.456579 1.191265 -0.609444 17 8 0 -3.155245 -0.784408 -0.529803 18 1 0 -0.934492 1.545502 1.488742 19 1 0 -0.910098 -2.124821 0.961358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354111 0.000000 3 C 2.457827 1.460932 0.000000 4 C 2.849657 2.498368 1.460522 0.000000 5 C 2.429829 2.823449 2.503801 1.459261 0.000000 6 C 1.448326 2.437469 2.861830 2.457504 1.353961 7 H 4.601244 3.444246 2.159320 2.785347 4.222803 8 H 1.090192 2.136983 3.458176 3.938844 3.392086 9 H 2.134870 1.089329 2.182944 3.471943 3.912710 10 C 3.694860 2.460341 1.370261 2.469037 3.767516 11 C 4.214821 3.761951 2.463489 1.369085 2.455771 12 H 3.433253 3.913975 3.476700 2.182446 1.090669 13 H 2.180747 3.397233 3.948540 3.457217 2.138246 14 H 4.860245 4.632700 3.452649 2.150204 2.707717 15 S 4.773947 3.851609 2.873048 3.227055 4.345739 16 O 4.821839 4.165088 2.986207 2.629086 3.655333 17 O 5.946546 4.860483 3.912365 4.467261 5.697321 18 H 4.927777 4.223548 2.783880 2.172246 3.458391 19 H 4.059404 2.713766 2.151661 3.464112 4.646974 6 7 8 9 10 6 C 0.000000 7 H 4.927365 0.000000 8 H 2.179609 5.555256 0.000000 9 H 3.438103 3.704835 2.492120 0.000000 10 C 4.226570 1.085722 4.593011 2.665941 0.000000 11 C 3.692552 2.690491 5.303681 4.634630 2.880156 12 H 2.134886 4.927970 4.304981 5.003174 4.638377 13 H 1.087725 6.008759 2.463094 4.307086 5.312532 14 H 4.050743 3.718420 5.923121 5.577508 3.947472 15 S 4.989292 2.519576 5.666094 4.179043 2.336617 16 O 4.607798 2.825366 5.825564 4.803866 2.882908 17 O 6.318606 2.859226 6.780692 4.937454 2.938062 18 H 4.616616 2.098554 6.011116 4.926624 2.682402 19 H 4.879904 1.793861 4.779999 2.463691 1.082257 11 12 13 14 15 11 C 0.000000 12 H 2.659181 0.000000 13 H 4.590281 2.495340 0.000000 14 H 1.084000 2.459084 4.772629 0.000000 15 S 3.123827 4.956026 5.967466 3.822126 0.000000 16 O 2.094702 3.992674 5.517208 2.516663 1.454905 17 O 4.223433 6.319669 7.324970 4.936760 1.426568 18 H 1.084041 3.719710 5.571512 1.810753 3.018135 19 H 3.960386 5.591438 5.940123 5.022789 2.790306 16 17 18 19 16 O 0.000000 17 O 2.606739 0.000000 18 H 2.190992 3.799309 0.000000 19 H 3.709782 3.010142 3.708100 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.693678 -1.173233 -0.438567 2 6 0 1.541052 -1.558543 0.158599 3 6 0 0.577988 -0.583444 0.664574 4 6 0 0.897550 0.831752 0.496581 5 6 0 2.141117 1.179129 -0.183355 6 6 0 3.003055 0.230129 -0.618867 7 1 0 -1.242165 -0.376745 1.807806 8 1 0 3.419746 -1.901569 -0.800329 9 1 0 1.299038 -2.611262 0.299487 10 6 0 -0.640922 -0.988319 1.142016 11 6 0 -0.007987 1.803780 0.827575 12 1 0 2.352536 2.240836 -0.316173 13 1 0 3.938815 0.486113 -1.110772 14 1 0 0.116997 2.835161 0.518237 15 16 0 -1.970362 -0.166851 -0.595096 16 8 0 -1.498793 1.207328 -0.517607 17 8 0 -3.231242 -0.717195 -0.217741 18 1 0 -0.830446 1.660673 1.519115 19 1 0 -0.921637 -2.032162 1.195602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9834850 0.6948056 0.5933711 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2143485146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000992 -0.000015 -0.000207 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.357818199791E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092987 -0.000136338 0.000054403 2 6 0.000226114 -0.000123100 -0.000051348 3 6 0.000764716 0.000357681 -0.000082473 4 6 -0.000070089 0.000281723 -0.000082518 5 6 0.000131433 -0.000048746 -0.000151557 6 6 -0.000042914 0.000169960 0.000030453 7 1 -0.000251795 -0.000198058 0.000102560 8 1 -0.000012264 -0.000005637 -0.000007040 9 1 0.000011813 -0.000001233 -0.000009019 10 6 -0.000197043 -0.000697540 0.001093446 11 6 0.000539146 0.000333836 0.001071874 12 1 0.000009690 -0.000003714 -0.000000448 13 1 -0.000004736 0.000008174 -0.000000097 14 1 -0.000265489 -0.000108329 -0.000094610 15 16 -0.000257697 0.002917978 -0.000690468 16 8 -0.000584363 -0.002372569 -0.001600952 17 8 -0.000283693 0.000183653 0.000304779 18 1 0.000048373 -0.000182839 -0.000011070 19 1 0.000331785 -0.000374904 0.000124084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002917978 RMS 0.000629138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002224933 RMS 0.000330971 Search for a saddle point. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03507 -0.00602 0.00645 0.01060 0.01190 Eigenvalues --- 0.01320 0.01412 0.01977 0.02131 0.02432 Eigenvalues --- 0.02551 0.02725 0.02849 0.03038 0.03719 Eigenvalues --- 0.04400 0.05039 0.05085 0.06422 0.07023 Eigenvalues --- 0.07389 0.09609 0.10325 0.10949 0.10953 Eigenvalues --- 0.11068 0.11154 0.12852 0.13746 0.15101 Eigenvalues --- 0.15541 0.15791 0.16572 0.25307 0.25588 Eigenvalues --- 0.25974 0.26236 0.26465 0.27074 0.27470 Eigenvalues --- 0.28038 0.28153 0.30739 0.40084 0.41081 Eigenvalues --- 0.47109 0.48801 0.51162 0.52931 0.57386 Eigenvalues --- 0.68336 Eigenvectors required to have negative eigenvalues: R17 R14 R19 D32 D29 1 0.81327 0.26771 -0.17377 -0.15598 -0.13866 D17 D20 R9 A22 D27 1 0.12804 0.12637 -0.12142 -0.09455 0.09032 RFO step: Lambda0=5.419854738D-05 Lambda=-6.17690002D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07114014 RMS(Int)= 0.00955743 Iteration 2 RMS(Cart)= 0.01189605 RMS(Int)= 0.00171171 Iteration 3 RMS(Cart)= 0.00013334 RMS(Int)= 0.00170764 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00170764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55890 -0.00009 0.00000 0.00155 0.00179 2.56069 R2 2.73694 0.00014 0.00000 -0.00133 -0.00092 2.73602 R3 2.06016 0.00000 0.00000 0.00000 0.00000 2.06016 R4 2.76076 0.00019 0.00000 -0.00190 -0.00206 2.75870 R5 2.05853 0.00000 0.00000 -0.00036 -0.00036 2.05818 R6 2.75999 0.00012 0.00000 0.00223 0.00244 2.76242 R7 2.58942 0.00094 0.00000 0.02886 0.02954 2.61895 R8 2.75760 0.00011 0.00000 -0.00295 -0.00316 2.75444 R9 2.58719 -0.00001 0.00000 0.01071 0.01068 2.59787 R10 2.55861 -0.00008 0.00000 0.00147 0.00165 2.56026 R11 2.06107 0.00000 0.00000 -0.00010 -0.00010 2.06097 R12 2.05550 0.00000 0.00000 -0.00016 -0.00016 2.05534 R13 2.05172 0.00011 0.00000 -0.00580 -0.00580 2.04592 R14 4.41557 0.00158 0.00000 -0.03268 -0.03215 4.38341 R15 2.04517 0.00028 0.00000 -0.00198 -0.00198 2.04319 R16 2.04846 -0.00011 0.00000 -0.00116 -0.00116 2.04731 R17 3.95841 0.00092 0.00000 -0.01372 -0.01465 3.94377 R18 2.04854 -0.00001 0.00000 -0.00058 -0.00058 2.04797 R19 2.74937 -0.00222 0.00000 -0.04151 -0.04227 2.70710 R20 2.69582 0.00023 0.00000 0.01232 0.01232 2.70815 A1 2.10882 0.00002 0.00000 0.00096 0.00102 2.10984 A2 2.12133 -0.00002 0.00000 -0.00174 -0.00177 2.11956 A3 2.05304 0.00000 0.00000 0.00078 0.00075 2.05378 A4 2.12226 -0.00004 0.00000 -0.00057 -0.00108 2.12119 A5 2.11897 0.00001 0.00000 -0.00096 -0.00070 2.11827 A6 2.04179 0.00003 0.00000 0.00145 0.00169 2.04348 A7 2.05180 0.00002 0.00000 -0.00159 -0.00167 2.05012 A8 2.10582 0.00011 0.00000 -0.00247 -0.00073 2.10509 A9 2.11883 -0.00014 0.00000 0.00064 -0.00155 2.11729 A10 2.06090 -0.00005 0.00000 0.00203 0.00181 2.06270 A11 2.11230 -0.00004 0.00000 -0.01502 -0.01788 2.09442 A12 2.10283 0.00008 0.00000 0.00756 0.00949 2.11232 A13 2.12414 0.00000 0.00000 -0.00191 -0.00251 2.12163 A14 2.04167 0.00001 0.00000 0.00118 0.00147 2.04314 A15 2.11732 -0.00001 0.00000 0.00075 0.00105 2.11837 A16 2.09800 0.00004 0.00000 -0.00013 -0.00012 2.09788 A17 2.05793 -0.00001 0.00000 0.00126 0.00124 2.05917 A18 2.12725 -0.00003 0.00000 -0.00114 -0.00115 2.12610 A19 2.14104 0.00008 0.00000 0.01521 0.01463 2.15567 A20 1.71449 -0.00032 0.00000 0.01134 0.00856 1.72305 A21 2.13290 -0.00009 0.00000 -0.02028 -0.01953 2.11337 A22 1.51355 -0.00005 0.00000 -0.02398 -0.02352 1.49003 A23 1.94905 -0.00003 0.00000 -0.00068 -0.00064 1.94841 A24 1.80115 0.00052 0.00000 0.02982 0.03183 1.83298 A25 2.12971 0.00000 0.00000 0.01282 0.01328 2.14299 A26 1.68435 0.00002 0.00000 -0.05416 -0.05861 1.62574 A27 2.16798 0.00000 0.00000 -0.01297 -0.01367 2.15431 A28 1.74134 -0.00023 0.00000 -0.03471 -0.03151 1.70984 A29 1.97700 0.00001 0.00000 0.00202 0.00232 1.97932 A30 1.40211 0.00007 0.00000 0.07890 0.07932 1.48143 A31 1.67906 0.00026 0.00000 0.04286 0.03520 1.71426 A32 1.74223 -0.00008 0.00000 -0.02012 -0.01741 1.72482 A33 2.26109 -0.00015 0.00000 -0.05361 -0.05164 2.20946 A34 2.13392 0.00014 0.00000 -0.02972 -0.04034 2.09358 D1 -0.01930 -0.00001 0.00000 -0.01051 -0.01078 -0.03008 D2 -3.14108 -0.00001 0.00000 -0.00558 -0.00586 3.13625 D3 3.12281 0.00000 0.00000 -0.00938 -0.00944 3.11337 D4 0.00104 0.00000 0.00000 -0.00445 -0.00452 -0.00349 D5 0.00608 0.00000 0.00000 0.01668 0.01670 0.02278 D6 -3.13422 0.00001 0.00000 0.02329 0.02352 -3.11069 D7 -3.13601 -0.00002 0.00000 0.01559 0.01541 -3.12060 D8 0.00688 0.00000 0.00000 0.02220 0.02223 0.02911 D9 0.00652 0.00002 0.00000 -0.02535 -0.02513 -0.01861 D10 3.02536 -0.00002 0.00000 -0.05626 -0.05687 2.96849 D11 3.12913 0.00002 0.00000 -0.03009 -0.02987 3.09926 D12 -0.13521 -0.00002 0.00000 -0.06100 -0.06161 -0.19682 D13 0.01822 -0.00001 0.00000 0.05391 0.05414 0.07236 D14 3.03215 -0.00004 0.00000 0.00632 0.00632 3.03847 D15 -2.99965 0.00001 0.00000 0.08530 0.08606 -2.91360 D16 0.01428 -0.00002 0.00000 0.03771 0.03823 0.05251 D17 2.78333 -0.00003 0.00000 0.00165 0.00222 2.78555 D18 -1.90494 -0.00028 0.00000 -0.01735 -0.01819 -1.92313 D19 0.03818 0.00010 0.00000 0.02004 0.01959 0.05777 D20 -0.48578 -0.00006 0.00000 -0.03064 -0.03076 -0.51655 D21 1.10913 -0.00031 0.00000 -0.04963 -0.05117 1.05796 D22 3.05226 0.00007 0.00000 -0.01224 -0.01339 3.03887 D23 -0.03183 -0.00001 0.00000 -0.04999 -0.05045 -0.08228 D24 3.12146 -0.00001 0.00000 -0.05192 -0.05238 3.06908 D25 -3.04648 0.00003 0.00000 -0.00095 -0.00003 -3.04651 D26 0.10681 0.00003 0.00000 -0.00288 -0.00195 0.10485 D27 -2.90720 0.00015 0.00000 -0.00849 -0.00682 -2.91402 D28 -1.06009 -0.00012 0.00000 -0.08386 -0.08124 -1.14133 D29 0.38357 -0.00003 0.00000 -0.02512 -0.02496 0.35861 D30 0.10368 0.00010 0.00000 -0.05767 -0.05666 0.04701 D31 1.95079 -0.00017 0.00000 -0.13305 -0.13109 1.81970 D32 -2.88874 -0.00007 0.00000 -0.07431 -0.07480 -2.96354 D33 0.02000 0.00001 0.00000 0.01455 0.01488 0.03489 D34 -3.12294 0.00000 0.00000 0.00767 0.00780 -3.11514 D35 -3.13379 0.00002 0.00000 0.01657 0.01690 -3.11690 D36 0.00645 0.00000 0.00000 0.00969 0.00981 0.01626 D37 -0.95996 0.00015 0.00000 0.15212 0.15310 -0.80686 D38 3.01975 0.00025 0.00000 0.20079 0.20171 -3.06173 D39 1.17897 0.00022 0.00000 0.16453 0.16489 1.34386 D40 -1.12451 0.00031 0.00000 0.21319 0.21350 -0.91101 D41 3.12500 0.00019 0.00000 0.15924 0.15928 -2.99890 D42 0.82153 0.00029 0.00000 0.20791 0.20789 1.02942 D43 0.88881 0.00037 0.00000 0.24184 0.23845 1.12726 D44 3.05545 0.00032 0.00000 0.23096 0.23130 -2.99644 D45 -1.26997 0.00037 0.00000 0.24617 0.24518 -1.02480 D46 0.04142 -0.00015 0.00000 -0.21715 -0.21545 -0.17403 D47 1.92984 -0.00008 0.00000 -0.22627 -0.22805 1.70179 Item Value Threshold Converged? Maximum Force 0.002225 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.453815 0.001800 NO RMS Displacement 0.077369 0.001200 NO Predicted change in Energy=-2.444197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.796693 -1.091678 -0.358626 2 6 0 1.627222 -1.547101 0.152361 3 6 0 0.595542 -0.632097 0.631468 4 6 0 0.879688 0.800156 0.562171 5 6 0 2.126785 1.225219 -0.061233 6 6 0 3.050867 0.328310 -0.482182 7 1 0 -1.355462 -0.565863 1.600384 8 1 0 3.576672 -1.776539 -0.691961 9 1 0 1.425779 -2.613493 0.244306 10 6 0 -0.666940 -1.100902 0.958662 11 6 0 -0.098033 1.711302 0.884307 12 1 0 2.288509 2.298683 -0.165953 13 1 0 3.993301 0.641341 -0.925799 14 1 0 -0.013637 2.767257 0.657225 15 16 0 -1.858244 -0.154957 -0.792492 16 8 0 -1.301596 1.163539 -0.730239 17 8 0 -3.179063 -0.544259 -0.395469 18 1 0 -0.964872 1.468657 1.487794 19 1 0 -0.898603 -2.156197 0.917412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355057 0.000000 3 C 2.456943 1.459843 0.000000 4 C 2.846368 2.497272 1.461811 0.000000 5 C 2.430068 2.825056 2.504828 1.457587 0.000000 6 C 1.447838 2.438560 2.862032 2.455063 1.354833 7 H 4.621103 3.457746 2.179357 2.817763 4.253820 8 H 1.090191 2.136791 3.456639 3.935217 3.392719 9 H 2.135147 1.089140 2.182915 3.471636 3.914137 10 C 3.705683 2.472326 1.385891 2.482597 3.775702 11 C 4.216754 3.758915 2.456927 1.374735 2.465793 12 H 3.433645 3.915185 3.477282 2.181862 1.090617 13 H 2.181034 3.398534 3.948606 3.454542 2.138286 14 H 4.880705 4.643381 3.453602 2.162533 2.734131 15 S 4.768031 3.870309 2.876872 3.200567 4.280197 16 O 4.692554 4.087117 2.945791 2.561322 3.493589 17 O 6.000890 4.940262 3.912794 4.381551 5.603105 18 H 4.910596 4.194893 2.753425 2.169349 3.466568 19 H 4.051750 2.708522 2.153395 3.468218 4.641625 6 7 8 9 10 6 C 0.000000 7 H 4.955034 0.000000 8 H 2.179649 5.571941 0.000000 9 H 3.438444 3.710396 2.490668 0.000000 10 C 4.235655 1.082653 4.603182 2.679125 0.000000 11 C 3.700747 2.698032 5.305951 4.629844 2.870136 12 H 2.136249 4.960251 4.306215 5.004207 4.642911 13 H 1.087642 6.037235 2.464631 4.307581 5.320193 14 H 4.078958 3.714799 5.946151 5.585239 3.934505 15 S 4.942592 2.479413 5.672562 4.231331 2.319603 16 O 4.438815 2.902678 5.695878 4.759651 2.895319 17 O 6.291338 2.703594 6.873600 5.088773 2.907625 18 H 4.615990 2.074730 5.992350 4.891362 2.640337 19 H 4.871340 1.790065 4.770986 2.462710 1.081210 11 12 13 14 15 11 C 0.000000 12 H 2.672760 0.000000 13 H 4.600033 2.496089 0.000000 14 H 1.083388 2.489390 4.804272 0.000000 15 S 3.064787 4.858854 5.906982 3.747478 0.000000 16 O 2.086951 3.807338 5.324177 2.481090 1.432538 17 O 4.027174 6.166794 7.289012 4.700450 1.433090 18 H 1.083736 3.742768 5.576142 1.811369 2.938357 19 H 3.949627 5.583665 5.929111 5.009118 2.801722 16 17 18 19 16 O 0.000000 17 O 2.559986 0.000000 18 H 2.264100 3.535697 0.000000 19 H 3.727976 3.085855 3.670053 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.730472 -1.089074 -0.455511 2 6 0 1.594332 -1.547094 0.123782 3 6 0 0.587566 -0.634270 0.656997 4 6 0 0.860625 0.798854 0.564885 5 6 0 2.067963 1.226302 -0.130949 6 6 0 2.970557 0.331388 -0.600017 7 1 0 -1.304994 -0.571815 1.735845 8 1 0 3.493238 -1.772146 -0.829832 9 1 0 1.403439 -2.613892 0.232067 10 6 0 -0.651902 -1.106978 1.058195 11 6 0 -0.101247 1.707287 0.938312 12 1 0 2.218438 2.299937 -0.249743 13 1 0 3.884558 0.646357 -1.098376 14 1 0 -0.034904 2.762476 0.701872 15 16 0 -1.945974 -0.174826 -0.626154 16 8 0 -1.392798 1.146377 -0.602027 17 8 0 -3.240051 -0.567945 -0.152266 18 1 0 -0.930944 1.463815 1.591617 19 1 0 -0.880648 -2.163463 1.035186 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0202614 0.7009762 0.6048821 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3057607190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999725 -0.022255 0.003791 -0.006291 Ang= -2.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.226391409825E-02 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088036 0.000224372 0.000387730 2 6 -0.000434744 0.000478180 0.001648635 3 6 -0.010299656 -0.001685323 0.000818564 4 6 -0.005499615 -0.000204024 -0.000058382 5 6 0.000755161 -0.000064055 0.002426484 6 6 -0.000471413 -0.000138510 -0.000203082 7 1 0.000679047 0.000401394 0.002082198 8 1 -0.000057180 0.000039108 -0.000277025 9 1 -0.000135888 -0.000006306 -0.000155820 10 6 0.013219850 0.003655429 -0.003357462 11 6 0.003306133 -0.002055660 -0.003731389 12 1 0.000104672 0.000014139 0.000401163 13 1 -0.000029092 -0.000054958 -0.000162705 14 1 0.000933396 -0.000392719 0.000061853 15 16 -0.011942589 -0.018775405 -0.002327542 16 8 0.008857996 0.019681174 0.002794347 17 8 0.000899387 -0.001331618 -0.000917095 18 1 0.000289434 0.000709330 0.000645071 19 1 -0.000262937 -0.000494549 -0.000075543 ------------------------------------------------------------------- Cartesian Forces: Max 0.019681174 RMS 0.004891258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020911029 RMS 0.002640647 Search for a saddle point. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03515 0.00390 0.00774 0.01023 0.01191 Eigenvalues --- 0.01224 0.01360 0.02006 0.02066 0.02294 Eigenvalues --- 0.02550 0.02642 0.02842 0.03032 0.03719 Eigenvalues --- 0.04393 0.04952 0.05081 0.06418 0.07023 Eigenvalues --- 0.07430 0.09612 0.10421 0.10932 0.10951 Eigenvalues --- 0.11068 0.11158 0.12937 0.13724 0.15097 Eigenvalues --- 0.15531 0.15769 0.16511 0.25310 0.25589 Eigenvalues --- 0.26013 0.26233 0.26467 0.27076 0.27500 Eigenvalues --- 0.28038 0.28164 0.31436 0.40591 0.41256 Eigenvalues --- 0.47114 0.48821 0.51228 0.53105 0.57378 Eigenvalues --- 0.68364 Eigenvectors required to have negative eigenvalues: R17 R14 R19 D32 D17 1 -0.78984 -0.28058 0.17798 0.14236 -0.13987 D20 D29 R9 D45 D27 1 -0.13857 0.12555 0.11500 0.09765 -0.09478 RFO step: Lambda0=2.055226592D-04 Lambda=-2.75100375D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03677494 RMS(Int)= 0.00128578 Iteration 2 RMS(Cart)= 0.00147865 RMS(Int)= 0.00031796 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00031796 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56069 -0.00026 0.00000 -0.00403 -0.00399 2.55669 R2 2.73602 -0.00065 0.00000 0.00272 0.00277 2.73878 R3 2.06016 0.00002 0.00000 0.00006 0.00006 2.06022 R4 2.75870 -0.00107 0.00000 0.00525 0.00524 2.76395 R5 2.05818 0.00002 0.00000 0.00036 0.00036 2.05853 R6 2.76242 -0.00091 0.00000 -0.00252 -0.00254 2.75989 R7 2.61895 -0.01170 0.00000 -0.03204 -0.03195 2.58701 R8 2.75444 -0.00051 0.00000 0.00541 0.00537 2.75981 R9 2.59787 -0.00457 0.00000 -0.01328 -0.01335 2.58452 R10 2.56026 -0.00042 0.00000 -0.00385 -0.00384 2.55642 R11 2.06097 -0.00001 0.00000 0.00019 0.00019 2.06116 R12 2.05534 0.00003 0.00000 0.00004 0.00004 2.05539 R13 2.04592 0.00100 0.00000 0.00458 0.00458 2.05050 R14 4.38341 0.00188 0.00000 0.04862 0.04884 4.43225 R15 2.04319 0.00054 0.00000 0.00211 0.00211 2.04531 R16 2.04731 -0.00032 0.00000 0.00031 0.00031 2.04762 R17 3.94377 -0.00109 0.00000 0.02355 0.02331 3.96708 R18 2.04797 -0.00003 0.00000 0.00022 0.00022 2.04819 R19 2.70710 0.02091 0.00000 0.04185 0.04178 2.74888 R20 2.70815 -0.00072 0.00000 -0.00942 -0.00942 2.69873 A1 2.10984 -0.00019 0.00000 -0.00103 -0.00103 2.10881 A2 2.11956 0.00017 0.00000 0.00259 0.00259 2.12215 A3 2.05378 0.00002 0.00000 -0.00156 -0.00156 2.05222 A4 2.12119 0.00030 0.00000 0.00247 0.00242 2.12360 A5 2.11827 -0.00010 0.00000 0.00082 0.00085 2.11912 A6 2.04348 -0.00020 0.00000 -0.00324 -0.00322 2.04026 A7 2.05012 -0.00001 0.00000 -0.00081 -0.00083 2.04929 A8 2.10509 -0.00205 0.00000 -0.00487 -0.00469 2.10041 A9 2.11729 0.00222 0.00000 0.00936 0.00887 2.12616 A10 2.06270 -0.00006 0.00000 -0.00164 -0.00165 2.06106 A11 2.09442 0.00197 0.00000 0.01642 0.01582 2.11024 A12 2.11232 -0.00177 0.00000 -0.01086 -0.01055 2.10177 A13 2.12163 0.00021 0.00000 0.00297 0.00286 2.12449 A14 2.04314 -0.00019 0.00000 -0.00302 -0.00297 2.04017 A15 2.11837 -0.00002 0.00000 0.00006 0.00011 2.11849 A16 2.09788 -0.00020 0.00000 -0.00047 -0.00050 2.09739 A17 2.05917 0.00004 0.00000 -0.00174 -0.00172 2.05745 A18 2.12610 0.00016 0.00000 0.00223 0.00224 2.12834 A19 2.15567 -0.00106 0.00000 -0.00569 -0.00578 2.14989 A20 1.72305 0.00294 0.00000 0.00532 0.00488 1.72793 A21 2.11337 0.00004 0.00000 0.01214 0.01224 2.12561 A22 1.49003 0.00057 0.00000 -0.00223 -0.00217 1.48787 A23 1.94841 0.00029 0.00000 0.00014 0.00002 1.94843 A24 1.83298 -0.00202 0.00000 -0.02333 -0.02298 1.80999 A25 2.14299 0.00041 0.00000 -0.00691 -0.00685 2.13614 A26 1.62574 0.00058 0.00000 0.03302 0.03205 1.65779 A27 2.15431 -0.00068 0.00000 0.00781 0.00780 2.16211 A28 1.70984 0.00013 0.00000 0.00474 0.00553 1.71537 A29 1.97932 0.00015 0.00000 -0.00157 -0.00161 1.97771 A30 1.48143 0.00011 0.00000 -0.03460 -0.03460 1.44683 A31 1.71426 -0.00383 0.00000 -0.01619 -0.01730 1.69695 A32 1.72482 0.00141 0.00000 0.00486 0.00531 1.73013 A33 2.20946 0.00258 0.00000 0.03338 0.03364 2.24310 A34 2.09358 -0.00139 0.00000 0.02012 0.01810 2.11167 D1 -0.03008 0.00051 0.00000 0.01092 0.01083 -0.01925 D2 3.13625 0.00039 0.00000 0.00837 0.00827 -3.13867 D3 3.11337 0.00032 0.00000 0.00859 0.00856 3.12193 D4 -0.00349 0.00020 0.00000 0.00604 0.00601 0.00252 D5 0.02278 -0.00006 0.00000 -0.00276 -0.00276 0.02003 D6 -3.11069 -0.00027 0.00000 -0.00681 -0.00673 -3.11743 D7 -3.12060 0.00012 0.00000 -0.00051 -0.00057 -3.12118 D8 0.02911 -0.00008 0.00000 -0.00456 -0.00455 0.02456 D9 -0.01861 -0.00027 0.00000 -0.00219 -0.00212 -0.02073 D10 2.96849 0.00103 0.00000 0.02510 0.02488 2.99337 D11 3.09926 -0.00015 0.00000 0.00030 0.00038 3.09965 D12 -0.19682 0.00114 0.00000 0.02760 0.02738 -0.16944 D13 0.07236 -0.00040 0.00000 -0.01410 -0.01402 0.05834 D14 3.03847 0.00035 0.00000 0.00957 0.00972 3.04819 D15 -2.91360 -0.00130 0.00000 -0.04025 -0.04015 -2.95375 D16 0.05251 -0.00055 0.00000 -0.01658 -0.01641 0.03610 D17 2.78555 -0.00188 0.00000 -0.01266 -0.01257 2.77298 D18 -1.92313 0.00060 0.00000 -0.01272 -0.01289 -1.93602 D19 0.05777 0.00024 0.00000 -0.03268 -0.03277 0.02501 D20 -0.51655 -0.00075 0.00000 0.01472 0.01471 -0.50184 D21 1.05796 0.00173 0.00000 0.01466 0.01439 1.07235 D22 3.03887 0.00137 0.00000 -0.00530 -0.00549 3.03337 D23 -0.08228 0.00085 0.00000 0.02249 0.02235 -0.05993 D24 3.06908 0.00063 0.00000 0.02187 0.02174 3.09082 D25 -3.04651 -0.00030 0.00000 -0.00431 -0.00404 -3.05055 D26 0.10485 -0.00052 0.00000 -0.00493 -0.00465 0.10020 D27 -2.91402 -0.00092 0.00000 0.00959 0.00998 -2.90404 D28 -1.14133 -0.00030 0.00000 0.03608 0.03667 -1.10466 D29 0.35861 0.00021 0.00000 0.01641 0.01646 0.37507 D30 0.04701 0.00004 0.00000 0.03499 0.03527 0.08228 D31 1.81970 0.00066 0.00000 0.06148 0.06196 1.88166 D32 -2.96354 0.00117 0.00000 0.04181 0.04175 -2.92179 D33 0.03489 -0.00064 0.00000 -0.01427 -0.01417 0.02072 D34 -3.11514 -0.00042 0.00000 -0.01008 -0.01004 -3.12518 D35 -3.11690 -0.00041 0.00000 -0.01364 -0.01354 -3.13044 D36 0.01626 -0.00020 0.00000 -0.00945 -0.00942 0.00684 D37 -0.80686 0.00166 0.00000 -0.05066 -0.05059 -0.85745 D38 -3.06173 -0.00030 0.00000 -0.08239 -0.08231 3.13915 D39 1.34386 0.00068 0.00000 -0.05669 -0.05670 1.28716 D40 -0.91101 -0.00128 0.00000 -0.08842 -0.08842 -0.99943 D41 -2.99890 0.00109 0.00000 -0.05751 -0.05746 -3.05636 D42 1.02942 -0.00087 0.00000 -0.08924 -0.08918 0.94024 D43 1.12726 -0.00260 0.00000 -0.10630 -0.10678 1.02048 D44 -2.99644 -0.00204 0.00000 -0.10584 -0.10578 -3.10222 D45 -1.02480 -0.00188 0.00000 -0.11155 -0.11152 -1.13631 D46 -0.17403 -0.00070 0.00000 0.08452 0.08477 -0.08926 D47 1.70179 -0.00101 0.00000 0.09037 0.09007 1.79186 Item Value Threshold Converged? Maximum Force 0.020911 0.000450 NO RMS Force 0.002641 0.000300 NO Maximum Displacement 0.209573 0.001800 NO RMS Displacement 0.036148 0.001200 NO Predicted change in Energy=-1.413840D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.792957 -1.095280 -0.361561 2 6 0 1.620817 -1.544665 0.143018 3 6 0 0.586331 -0.625929 0.617375 4 6 0 0.875370 0.804132 0.551421 5 6 0 2.139036 1.223318 -0.048820 6 6 0 3.057748 0.325295 -0.472602 7 1 0 -1.333502 -0.558062 1.610876 8 1 0 3.570414 -1.781527 -0.698025 9 1 0 1.412774 -2.610122 0.233334 10 6 0 -0.652547 -1.096864 0.960194 11 6 0 -0.079075 1.729340 0.873210 12 1 0 2.313414 2.296755 -0.132446 13 1 0 4.006349 0.633528 -0.906377 14 1 0 0.027005 2.780509 0.632637 15 16 0 -1.898580 -0.162505 -0.793516 16 8 0 -1.384038 1.193476 -0.681436 17 8 0 -3.191643 -0.655161 -0.440294 18 1 0 -0.943406 1.515849 1.491347 19 1 0 -0.894814 -2.150710 0.913802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352944 0.000000 3 C 2.459228 1.462618 0.000000 4 C 2.849287 2.497865 1.460469 0.000000 5 C 2.429262 2.822602 2.504880 1.460431 0.000000 6 C 1.449303 2.437316 2.863700 2.457779 1.352799 7 H 4.605081 3.443253 2.162732 2.803058 4.241040 8 H 1.090222 2.136442 3.459832 3.938275 3.391077 9 H 2.133905 1.089329 2.183464 3.470895 3.911819 10 C 3.690330 2.456927 1.368986 2.472936 3.767531 11 C 4.213277 3.760575 2.460795 1.367671 2.454835 12 H 3.433417 3.913065 3.476655 2.182560 1.090719 13 H 2.181266 3.396545 3.950263 3.457935 2.137783 14 H 4.864222 4.635417 3.452086 2.152298 2.711071 15 S 4.802829 3.895332 2.894850 3.230795 4.333292 16 O 4.773679 4.148047 2.979849 2.603162 3.579545 17 O 6.001278 4.928614 3.923341 4.433241 5.665516 18 H 4.920535 4.214259 2.773290 2.167476 3.458199 19 H 4.042294 2.699963 2.146303 3.463519 4.638421 6 7 8 9 10 6 C 0.000000 7 H 4.940068 0.000000 8 H 2.179987 5.556643 0.000000 9 H 3.438162 3.694672 2.491869 0.000000 10 C 4.223947 1.085078 4.588230 2.661546 0.000000 11 C 3.690828 2.711078 5.302240 4.633140 2.885111 12 H 2.134571 4.948651 4.304918 5.002238 4.637611 13 H 1.087664 6.022496 2.462913 4.306604 5.308829 14 H 4.054014 3.735503 5.927781 5.580206 3.950077 15 S 4.990603 2.501376 5.704406 4.243855 2.345447 16 O 4.530652 2.885331 5.779059 4.808983 2.911303 17 O 6.325916 2.769371 6.860069 5.047405 2.933168 18 H 4.613431 2.113663 6.003384 4.915061 2.681976 19 H 4.865744 1.793010 4.761570 2.449298 1.082329 11 12 13 14 15 11 C 0.000000 12 H 2.656559 0.000000 13 H 4.588947 2.496263 0.000000 14 H 1.083552 2.459072 4.776325 0.000000 15 S 3.109284 4.921977 5.959412 3.795144 0.000000 16 O 2.099287 3.897405 5.424059 2.497300 1.454647 17 O 4.135120 6.254136 7.327281 4.828530 1.428106 18 H 1.083854 3.722015 5.570247 1.810647 2.991626 19 H 3.965080 5.582768 5.923380 5.024512 2.806321 16 17 18 19 16 O 0.000000 17 O 2.596736 0.000000 18 H 2.240327 3.674111 0.000000 19 H 3.737339 3.057068 3.712085 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.725227 -1.123495 -0.452813 2 6 0 1.584323 -1.553305 0.133754 3 6 0 0.587095 -0.617007 0.651571 4 6 0 0.879988 0.809143 0.536348 5 6 0 2.106064 1.206032 -0.150729 6 6 0 2.991039 0.292380 -0.611301 7 1 0 -1.266302 -0.513692 1.761369 8 1 0 3.475964 -1.822511 -0.822075 9 1 0 1.375973 -2.615016 0.260231 10 6 0 -0.630675 -1.071349 1.081376 11 6 0 -0.046876 1.748043 0.896789 12 1 0 2.281282 2.276113 -0.268601 13 1 0 3.912437 0.584237 -1.110158 14 1 0 0.050217 2.792987 0.627070 15 16 0 -1.978487 -0.165796 -0.611107 16 8 0 -1.449831 1.188466 -0.561153 17 8 0 -3.249813 -0.641232 -0.167059 18 1 0 -0.872056 1.554248 1.572259 19 1 0 -0.881674 -2.124141 1.073329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0019321 0.6927051 0.5946027 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3834183751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.007107 -0.003041 0.002500 Ang= 0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.359749299093E-02 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000905807 0.000523963 -0.000169372 2 6 -0.000766277 -0.000169207 0.000451679 3 6 0.002368776 -0.000098688 -0.001065596 4 6 0.000275166 -0.000068423 -0.001359278 5 6 -0.000407932 0.000488169 0.001173461 6 6 0.000363464 -0.000859240 -0.000412482 7 1 0.000064628 0.000018044 0.000565469 8 1 -0.000052144 0.000002211 -0.000064954 9 1 -0.000054288 -0.000022170 -0.000191722 10 6 -0.001245603 -0.000375200 0.001522673 11 6 -0.000559847 0.000735881 -0.000000707 12 1 0.000097150 0.000005659 0.000161548 13 1 0.000036657 0.000018954 0.000031250 14 1 0.000270166 0.000044831 0.000206661 15 16 0.000154998 0.002090032 -0.001545434 16 8 -0.001177782 -0.002110885 0.000655975 17 8 -0.000118903 -0.000001705 -0.000086022 18 1 -0.000069391 0.000165256 -0.000195599 19 1 -0.000084645 -0.000387480 0.000322450 ------------------------------------------------------------------- Cartesian Forces: Max 0.002368776 RMS 0.000752195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002173937 RMS 0.000404030 Search for a saddle point. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03474 0.00259 0.00865 0.01051 0.01193 Eigenvalues --- 0.01249 0.01407 0.01999 0.02065 0.02277 Eigenvalues --- 0.02546 0.02612 0.02837 0.03032 0.03720 Eigenvalues --- 0.04376 0.04942 0.05091 0.06421 0.07030 Eigenvalues --- 0.07415 0.09621 0.10384 0.10867 0.10951 Eigenvalues --- 0.11068 0.11156 0.12858 0.13715 0.15099 Eigenvalues --- 0.15538 0.15747 0.16554 0.25309 0.25589 Eigenvalues --- 0.26035 0.26234 0.26474 0.27076 0.27518 Eigenvalues --- 0.28039 0.28204 0.31586 0.40785 0.41561 Eigenvalues --- 0.47118 0.48814 0.51330 0.53185 0.57383 Eigenvalues --- 0.68399 Eigenvectors required to have negative eigenvalues: R17 R14 R19 D20 D17 1 0.77305 0.31070 -0.17648 0.14333 0.14118 D32 D29 R9 A22 D45 1 -0.13853 -0.12095 -0.11658 -0.10251 -0.09887 RFO step: Lambda0=7.025167802D-07 Lambda=-4.42368622D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03583172 RMS(Int)= 0.00107686 Iteration 2 RMS(Cart)= 0.00137616 RMS(Int)= 0.00035608 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00035608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55669 0.00081 0.00000 0.00623 0.00631 2.56300 R2 2.73878 -0.00029 0.00000 -0.00513 -0.00497 2.73382 R3 2.06022 -0.00002 0.00000 -0.00040 -0.00040 2.05982 R4 2.76395 -0.00010 0.00000 -0.00605 -0.00614 2.75781 R5 2.05853 0.00002 0.00000 -0.00032 -0.00032 2.05821 R6 2.75989 0.00022 0.00000 0.00153 0.00156 2.76144 R7 2.58701 0.00217 0.00000 0.00923 0.00926 2.59627 R8 2.75981 -0.00024 0.00000 -0.00669 -0.00677 2.75305 R9 2.58452 0.00089 0.00000 0.00835 0.00852 2.59305 R10 2.55642 0.00084 0.00000 0.00648 0.00657 2.56299 R11 2.06116 0.00001 0.00000 -0.00030 -0.00030 2.06086 R12 2.05539 0.00002 0.00000 0.00008 0.00008 2.05547 R13 2.05050 0.00031 0.00000 -0.00108 -0.00108 2.04942 R14 4.43225 0.00144 0.00000 0.03122 0.03112 4.46337 R15 2.04531 0.00038 0.00000 -0.00030 -0.00030 2.04501 R16 2.04762 0.00002 0.00000 0.00044 0.00044 2.04805 R17 3.96708 0.00027 0.00000 -0.04584 -0.04587 3.92121 R18 2.04819 -0.00009 0.00000 -0.00015 -0.00015 2.04803 R19 2.74888 -0.00170 0.00000 -0.00794 -0.00813 2.74076 R20 2.69873 0.00009 0.00000 -0.00338 -0.00338 2.69535 A1 2.10881 -0.00007 0.00000 0.00000 -0.00002 2.10879 A2 2.12215 0.00002 0.00000 -0.00233 -0.00233 2.11982 A3 2.05222 0.00005 0.00000 0.00234 0.00234 2.05457 A4 2.12360 -0.00007 0.00000 -0.00239 -0.00266 2.12095 A5 2.11912 0.00000 0.00000 -0.00103 -0.00090 2.11822 A6 2.04026 0.00007 0.00000 0.00345 0.00358 2.04384 A7 2.04929 0.00014 0.00000 0.00371 0.00363 2.05292 A8 2.10041 0.00036 0.00000 0.00788 0.00862 2.10903 A9 2.12616 -0.00049 0.00000 -0.00997 -0.01072 2.11543 A10 2.06106 0.00001 0.00000 0.00081 0.00057 2.06163 A11 2.11024 -0.00005 0.00000 -0.00147 -0.00217 2.10807 A12 2.10177 0.00008 0.00000 0.00456 0.00511 2.10687 A13 2.12449 0.00000 0.00000 -0.00105 -0.00129 2.12320 A14 2.04017 0.00002 0.00000 0.00362 0.00375 2.04392 A15 2.11849 -0.00002 0.00000 -0.00258 -0.00246 2.11603 A16 2.09739 0.00001 0.00000 0.00119 0.00119 2.09857 A17 2.05745 0.00001 0.00000 0.00182 0.00182 2.05927 A18 2.12834 -0.00002 0.00000 -0.00300 -0.00300 2.12534 A19 2.14989 0.00005 0.00000 -0.00321 -0.00351 2.14639 A20 1.72793 -0.00017 0.00000 -0.02050 -0.02118 1.70675 A21 2.12561 -0.00009 0.00000 0.00517 0.00554 2.13115 A22 1.48787 0.00031 0.00000 0.01260 0.01271 1.50058 A23 1.94843 -0.00008 0.00000 0.00134 0.00128 1.94971 A24 1.80999 0.00024 0.00000 0.00059 0.00098 1.81098 A25 2.13614 -0.00023 0.00000 -0.00679 -0.00668 2.12946 A26 1.65779 0.00009 0.00000 0.02483 0.02409 1.68189 A27 2.16211 0.00025 0.00000 0.00334 0.00304 2.16515 A28 1.71537 0.00046 0.00000 0.01737 0.01776 1.73312 A29 1.97771 -0.00003 0.00000 0.00095 0.00095 1.97866 A30 1.44683 -0.00043 0.00000 -0.02409 -0.02387 1.42296 A31 1.69695 -0.00032 0.00000 -0.02131 -0.02292 1.67403 A32 1.73013 0.00017 0.00000 0.00706 0.00763 1.73776 A33 2.24310 -0.00017 0.00000 0.01621 0.01681 2.25991 A34 2.11167 0.00085 0.00000 0.03000 0.02817 2.13984 D1 -0.01925 0.00004 0.00000 0.00179 0.00179 -0.01746 D2 -3.13867 0.00005 0.00000 0.00026 0.00026 -3.13841 D3 3.12193 0.00000 0.00000 0.00054 0.00054 3.12247 D4 0.00252 0.00002 0.00000 -0.00099 -0.00099 0.00152 D5 0.02003 -0.00009 0.00000 -0.01423 -0.01422 0.00581 D6 -3.11743 -0.00011 0.00000 -0.01846 -0.01846 -3.13589 D7 -3.12118 -0.00005 0.00000 -0.01302 -0.01302 -3.13419 D8 0.02456 -0.00007 0.00000 -0.01725 -0.01726 0.00730 D9 -0.02073 0.00019 0.00000 0.02834 0.02835 0.00762 D10 2.99337 0.00027 0.00000 0.04167 0.04164 3.03501 D11 3.09965 0.00017 0.00000 0.02976 0.02977 3.12941 D12 -0.16944 0.00026 0.00000 0.04308 0.04306 -0.12638 D13 0.05834 -0.00035 0.00000 -0.04538 -0.04544 0.01290 D14 3.04819 -0.00010 0.00000 -0.01594 -0.01610 3.03210 D15 -2.95375 -0.00051 0.00000 -0.06033 -0.06030 -3.01405 D16 0.03610 -0.00025 0.00000 -0.03089 -0.03096 0.00514 D17 2.77298 -0.00035 0.00000 0.01690 0.01702 2.79000 D18 -1.93602 -0.00008 0.00000 0.01816 0.01798 -1.91804 D19 0.02501 0.00005 0.00000 0.00604 0.00597 0.03098 D20 -0.50184 -0.00021 0.00000 0.03192 0.03193 -0.46991 D21 1.07235 0.00006 0.00000 0.03318 0.03289 1.10524 D22 3.03337 0.00019 0.00000 0.02106 0.02088 3.05426 D23 -0.05993 0.00033 0.00000 0.03523 0.03518 -0.02476 D24 3.09082 0.00026 0.00000 0.03582 0.03577 3.12659 D25 -3.05055 0.00009 0.00000 0.00648 0.00651 -3.04404 D26 0.10020 0.00003 0.00000 0.00707 0.00711 0.10731 D27 -2.90404 -0.00020 0.00000 -0.00667 -0.00647 -2.91050 D28 -1.10466 0.00036 0.00000 0.02937 0.02953 -1.07513 D29 0.37507 -0.00008 0.00000 0.01697 0.01692 0.39199 D30 0.08228 0.00005 0.00000 0.02312 0.02323 0.10551 D31 1.88166 0.00062 0.00000 0.05916 0.05922 1.94088 D32 -2.92179 0.00017 0.00000 0.04676 0.04661 -2.87518 D33 0.02072 -0.00010 0.00000 -0.00500 -0.00500 0.01573 D34 -3.12518 -0.00008 0.00000 -0.00058 -0.00058 -3.12576 D35 -3.13044 -0.00004 0.00000 -0.00558 -0.00558 -3.13602 D36 0.00684 -0.00002 0.00000 -0.00116 -0.00116 0.00568 D37 -0.85745 -0.00036 0.00000 -0.08146 -0.08080 -0.93825 D38 3.13915 -0.00013 0.00000 -0.09390 -0.09348 3.04566 D39 1.28716 -0.00027 0.00000 -0.08308 -0.08282 1.20433 D40 -0.99943 -0.00004 0.00000 -0.09552 -0.09551 -1.09494 D41 -3.05636 -0.00028 0.00000 -0.07881 -0.07854 -3.13490 D42 0.94024 -0.00005 0.00000 -0.09125 -0.09122 0.84902 D43 1.02048 0.00012 0.00000 -0.08660 -0.08743 0.93304 D44 -3.10222 -0.00001 0.00000 -0.08428 -0.08429 3.09668 D45 -1.13631 -0.00012 0.00000 -0.08716 -0.08746 -1.22377 D46 -0.08926 0.00020 0.00000 0.09237 0.09282 0.00356 D47 1.79186 0.00007 0.00000 0.08943 0.08911 1.88097 Item Value Threshold Converged? Maximum Force 0.002174 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.157143 0.001800 NO RMS Displacement 0.035881 0.001200 NO Predicted change in Energy=-2.477611D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.787761 -1.096442 -0.379615 2 6 0 1.607790 -1.543817 0.117401 3 6 0 0.587201 -0.622194 0.606043 4 6 0 0.875459 0.808532 0.533183 5 6 0 2.150881 1.223994 -0.035236 6 6 0 3.067752 0.320463 -0.462398 7 1 0 -1.312497 -0.517676 1.638532 8 1 0 3.556400 -1.786325 -0.728015 9 1 0 1.388954 -2.608526 0.186469 10 6 0 -0.649671 -1.080451 0.990384 11 6 0 -0.084116 1.735482 0.853905 12 1 0 2.342785 2.295884 -0.094812 13 1 0 4.026535 0.628134 -0.873714 14 1 0 0.027927 2.785802 0.611292 15 16 0 -1.897434 -0.171762 -0.797356 16 8 0 -1.433142 1.191524 -0.625933 17 8 0 -3.173920 -0.738317 -0.507564 18 1 0 -0.939928 1.529216 1.486049 19 1 0 -0.904130 -2.132144 0.973521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356283 0.000000 3 C 2.457418 1.459370 0.000000 4 C 2.849391 2.498545 1.461293 0.000000 5 C 2.430769 2.824716 2.502947 1.456849 0.000000 6 C 1.446675 2.437867 2.860648 2.456735 1.356278 7 H 4.606518 3.448895 2.164673 2.787073 4.222547 8 H 1.090012 2.137901 3.457030 3.938445 3.393737 9 H 2.136238 1.089158 2.182743 3.472776 3.913808 10 C 3.700418 2.464333 1.373888 2.470487 3.769012 11 C 4.217707 3.762816 2.463887 1.372182 2.459147 12 H 3.433220 3.915170 3.476846 2.181660 1.090562 13 H 2.180105 3.398531 3.947408 3.455602 2.139200 14 H 4.865224 4.635245 3.453586 2.152675 2.713702 15 S 4.793808 3.873745 2.888914 3.228040 4.349461 16 O 4.807441 4.157151 2.981463 2.611488 3.632519 17 O 5.973798 4.889188 3.924236 4.457955 5.694493 18 H 4.926505 4.219905 2.781204 2.173239 3.458405 19 H 4.066167 2.718236 2.153847 3.465315 4.649123 6 7 8 9 10 6 C 0.000000 7 H 4.929804 0.000000 8 H 2.178964 5.560232 0.000000 9 H 3.437785 3.711870 2.492011 0.000000 10 C 4.229937 1.084504 4.598063 2.671570 0.000000 11 C 3.697190 2.683521 5.306501 4.635279 2.875405 12 H 2.136115 4.927646 4.305606 5.004214 4.640267 13 H 1.087708 6.010785 2.464117 4.307760 5.316110 14 H 4.058479 3.710112 5.928593 5.579574 3.943446 15 S 5.000755 2.528904 5.688227 4.207858 2.361915 16 O 4.587324 2.839669 5.811501 4.802562 2.896235 17 O 6.330997 2.849438 6.814993 4.979877 2.955120 18 H 4.617254 2.086104 6.009314 4.922754 2.672133 19 H 4.883952 1.793184 4.786558 2.470754 1.082170 11 12 13 14 15 11 C 0.000000 12 H 2.665326 0.000000 13 H 4.594382 2.494613 0.000000 14 H 1.083784 2.469245 4.780130 0.000000 15 S 3.106826 4.956037 5.978216 3.799801 0.000000 16 O 2.075013 3.969801 5.494259 2.491419 1.450346 17 O 4.185710 6.309578 7.338107 4.891122 1.426317 18 H 1.083773 3.723319 5.571911 1.811340 3.004012 19 H 3.955409 5.593856 5.944987 5.018579 2.822367 16 17 18 19 16 O 0.000000 17 O 2.601655 0.000000 18 H 2.194941 3.755918 0.000000 19 H 3.726242 3.047673 3.697232 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.710166 -1.151954 -0.449324 2 6 0 1.558806 -1.557033 0.142101 3 6 0 0.586060 -0.597714 0.655164 4 6 0 0.889946 0.823346 0.501475 5 6 0 2.131398 1.191835 -0.165925 6 6 0 3.004951 0.255022 -0.611767 7 1 0 -1.240236 -0.416091 1.802973 8 1 0 3.444119 -1.869398 -0.816358 9 1 0 1.329322 -2.613842 0.271554 10 6 0 -0.629608 -1.017461 1.138415 11 6 0 -0.032837 1.779773 0.842946 12 1 0 2.334738 2.256693 -0.284484 13 1 0 3.939176 0.528068 -1.097336 14 1 0 0.078523 2.816694 0.548020 15 16 0 -1.978214 -0.163946 -0.602680 16 8 0 -1.483693 1.197057 -0.521291 17 8 0 -3.241189 -0.695206 -0.206400 18 1 0 -0.848375 1.615618 1.537579 19 1 0 -0.900068 -2.064300 1.183940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9926306 0.6920683 0.5925661 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1925921072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.009229 -0.000596 0.001807 Ang= 1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.362587636806E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001989113 -0.001289674 0.000901112 2 6 0.001986422 0.000367277 -0.000984757 3 6 -0.003623312 0.000371419 0.001981603 4 6 -0.002096156 0.000232821 0.001220473 5 6 0.001757187 -0.001138913 -0.001417379 6 6 -0.001140690 0.002083686 0.000656255 7 1 0.000057301 -0.000088128 0.000119502 8 1 -0.000000374 -0.000009062 -0.000054381 9 1 -0.000030171 0.000051307 -0.000031010 10 6 0.003045333 0.000375753 -0.001661663 11 6 0.002396043 -0.000818784 0.000204822 12 1 -0.000019428 -0.000022031 0.000001007 13 1 -0.000025226 -0.000022458 0.000049646 14 1 -0.000130543 -0.000094603 -0.000127560 15 16 -0.000697389 -0.001486100 0.000177851 16 8 0.000420056 0.001608093 -0.001077800 17 8 -0.000210765 -0.000029427 0.000115135 18 1 -0.000053620 -0.000149644 0.000008965 19 1 0.000354446 0.000058469 -0.000081822 ------------------------------------------------------------------- Cartesian Forces: Max 0.003623312 RMS 0.001129042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003580699 RMS 0.000583667 Search for a saddle point. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02857 0.00437 0.00763 0.00989 0.01193 Eigenvalues --- 0.01210 0.01456 0.01844 0.02018 0.02220 Eigenvalues --- 0.02543 0.02595 0.02835 0.03032 0.03716 Eigenvalues --- 0.04308 0.04832 0.05092 0.06422 0.07026 Eigenvalues --- 0.07374 0.09668 0.10282 0.10399 0.10950 Eigenvalues --- 0.11068 0.11153 0.12489 0.13674 0.15098 Eigenvalues --- 0.15529 0.15596 0.16562 0.25305 0.25589 Eigenvalues --- 0.26058 0.26233 0.26505 0.27069 0.27528 Eigenvalues --- 0.28039 0.28190 0.31651 0.40773 0.41556 Eigenvalues --- 0.47115 0.48803 0.51329 0.53169 0.57386 Eigenvalues --- 0.68439 Eigenvectors required to have negative eigenvalues: R17 R14 D20 D17 R19 1 0.67684 0.40323 0.20718 0.18428 -0.17464 A22 D27 D30 D38 A28 1 -0.14529 0.13592 0.12170 -0.11853 -0.11470 RFO step: Lambda0=3.767033144D-05 Lambda=-2.37287434D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01559548 RMS(Int)= 0.00030978 Iteration 2 RMS(Cart)= 0.00037258 RMS(Int)= 0.00009314 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56300 -0.00204 0.00000 -0.00493 -0.00492 2.55808 R2 2.73382 0.00070 0.00000 0.00345 0.00348 2.73729 R3 2.05982 0.00002 0.00000 0.00026 0.00026 2.06009 R4 2.75781 0.00034 0.00000 0.00415 0.00414 2.76195 R5 2.05821 -0.00005 0.00000 0.00019 0.00019 2.05840 R6 2.76144 -0.00045 0.00000 -0.00261 -0.00257 2.75887 R7 2.59627 -0.00358 0.00000 -0.00601 -0.00597 2.59030 R8 2.75305 0.00063 0.00000 0.00439 0.00438 2.75742 R9 2.59305 -0.00209 0.00000 -0.00394 -0.00391 2.58914 R10 2.56299 -0.00210 0.00000 -0.00498 -0.00497 2.55802 R11 2.06086 -0.00003 0.00000 0.00014 0.00014 2.06100 R12 2.05547 -0.00005 0.00000 -0.00004 -0.00004 2.05543 R13 2.04942 -0.00001 0.00000 0.00110 0.00110 2.05052 R14 4.46337 0.00008 0.00000 -0.01584 -0.01588 4.44749 R15 2.04501 -0.00014 0.00000 0.00026 0.00026 2.04527 R16 2.04805 -0.00008 0.00000 -0.00015 -0.00015 2.04791 R17 3.92121 0.00075 0.00000 0.01082 0.01082 3.93203 R18 2.04803 0.00008 0.00000 0.00044 0.00044 2.04848 R19 2.74076 0.00162 0.00000 0.00649 0.00643 2.74719 R20 2.69535 0.00022 0.00000 0.00188 0.00188 2.69723 A1 2.10879 0.00019 0.00000 0.00005 0.00006 2.10885 A2 2.11982 -0.00009 0.00000 0.00169 0.00169 2.12151 A3 2.05457 -0.00010 0.00000 -0.00174 -0.00175 2.05282 A4 2.12095 0.00012 0.00000 0.00153 0.00150 2.12245 A5 2.11822 -0.00003 0.00000 0.00082 0.00083 2.11905 A6 2.04384 -0.00009 0.00000 -0.00234 -0.00233 2.04152 A7 2.05292 -0.00028 0.00000 -0.00187 -0.00186 2.05106 A8 2.10903 -0.00054 0.00000 -0.00517 -0.00505 2.10397 A9 2.11543 0.00081 0.00000 0.00626 0.00612 2.12155 A10 2.06163 -0.00009 0.00000 0.00003 0.00003 2.06167 A11 2.10807 0.00041 0.00000 0.00263 0.00246 2.11054 A12 2.10687 -0.00032 0.00000 -0.00382 -0.00372 2.10315 A13 2.12320 0.00003 0.00000 0.00084 0.00081 2.12401 A14 2.04392 -0.00003 0.00000 -0.00240 -0.00239 2.04153 A15 2.11603 0.00000 0.00000 0.00156 0.00157 2.11760 A16 2.09857 0.00004 0.00000 -0.00070 -0.00069 2.09788 A17 2.05927 -0.00003 0.00000 -0.00141 -0.00141 2.05786 A18 2.12534 -0.00001 0.00000 0.00211 0.00210 2.12744 A19 2.14639 -0.00029 0.00000 -0.00021 -0.00027 2.14612 A20 1.70675 0.00015 0.00000 0.00976 0.00959 1.71634 A21 2.13115 0.00009 0.00000 -0.00236 -0.00231 2.12884 A22 1.50058 0.00011 0.00000 -0.00315 -0.00313 1.49745 A23 1.94971 0.00011 0.00000 -0.00052 -0.00054 1.94917 A24 1.81098 -0.00006 0.00000 0.00127 0.00139 1.81236 A25 2.12946 0.00026 0.00000 0.00200 0.00209 2.13155 A26 1.68189 -0.00011 0.00000 -0.00892 -0.00911 1.67278 A27 2.16515 -0.00029 0.00000 -0.00074 -0.00082 2.16433 A28 1.73312 -0.00025 0.00000 -0.00280 -0.00272 1.73041 A29 1.97866 0.00005 0.00000 -0.00071 -0.00071 1.97795 A30 1.42296 0.00019 0.00000 0.00863 0.00869 1.43166 A31 1.67403 0.00005 0.00000 0.01117 0.01068 1.68471 A32 1.73776 0.00008 0.00000 -0.00320 -0.00299 1.73477 A33 2.25991 0.00032 0.00000 -0.00870 -0.00856 2.25135 A34 2.13984 -0.00074 0.00000 -0.01092 -0.01143 2.12840 D1 -0.01746 -0.00003 0.00000 -0.00112 -0.00113 -0.01859 D2 -3.13841 -0.00005 0.00000 -0.00136 -0.00136 -3.13977 D3 3.12247 0.00001 0.00000 0.00069 0.00068 3.12316 D4 0.00152 0.00000 0.00000 0.00045 0.00045 0.00198 D5 0.00581 -0.00001 0.00000 0.00154 0.00153 0.00734 D6 -3.13589 0.00001 0.00000 0.00310 0.00310 -3.13279 D7 -3.13419 -0.00005 0.00000 -0.00021 -0.00021 -3.13440 D8 0.00730 -0.00003 0.00000 0.00135 0.00135 0.00865 D9 0.00762 0.00000 0.00000 -0.00312 -0.00311 0.00451 D10 3.03501 -0.00001 0.00000 -0.01024 -0.01023 3.02478 D11 3.12941 0.00002 0.00000 -0.00286 -0.00286 3.12655 D12 -0.12638 0.00001 0.00000 -0.00998 -0.00998 -0.13636 D13 0.01290 0.00006 0.00000 0.00676 0.00675 0.01965 D14 3.03210 -0.00004 0.00000 -0.00427 -0.00433 3.02777 D15 -3.01405 0.00017 0.00000 0.01470 0.01472 -2.99933 D16 0.00514 0.00006 0.00000 0.00367 0.00365 0.00879 D17 2.79000 -0.00004 0.00000 -0.00663 -0.00661 2.78339 D18 -1.91804 0.00015 0.00000 -0.00410 -0.00418 -1.92222 D19 0.03098 0.00021 0.00000 0.00367 0.00363 0.03461 D20 -0.46991 -0.00013 0.00000 -0.01458 -0.01458 -0.48449 D21 1.10524 0.00006 0.00000 -0.01205 -0.01215 1.09308 D22 3.05426 0.00013 0.00000 -0.00428 -0.00434 3.04991 D23 -0.02476 -0.00010 0.00000 -0.00663 -0.00663 -0.03138 D24 3.12659 -0.00004 0.00000 -0.00610 -0.00611 3.12048 D25 -3.04404 -0.00005 0.00000 0.00393 0.00395 -3.04009 D26 0.10731 0.00002 0.00000 0.00445 0.00447 0.11178 D27 -2.91050 0.00008 0.00000 0.00161 0.00165 -2.90886 D28 -1.07513 -0.00023 0.00000 -0.00727 -0.00723 -1.08236 D29 0.39199 -0.00008 0.00000 -0.00284 -0.00285 0.38914 D30 0.10551 -0.00001 0.00000 -0.00943 -0.00942 0.09610 D31 1.94088 -0.00032 0.00000 -0.01830 -0.01829 1.92259 D32 -2.87518 -0.00017 0.00000 -0.01387 -0.01391 -2.88909 D33 0.01573 0.00008 0.00000 0.00245 0.00245 0.01817 D34 -3.12576 0.00006 0.00000 0.00082 0.00082 -3.12494 D35 -3.13602 0.00001 0.00000 0.00188 0.00188 -3.13414 D36 0.00568 -0.00001 0.00000 0.00025 0.00026 0.00593 D37 -0.93825 0.00068 0.00000 0.04331 0.04342 -0.89483 D38 3.04566 0.00031 0.00000 0.04985 0.04992 3.09559 D39 1.20433 0.00041 0.00000 0.04277 0.04281 1.24715 D40 -1.09494 0.00004 0.00000 0.04931 0.04932 -1.04562 D41 -3.13490 0.00055 0.00000 0.04152 0.04155 -3.09335 D42 0.84902 0.00017 0.00000 0.04806 0.04805 0.89707 D43 0.93304 -0.00036 0.00000 0.04503 0.04484 0.97788 D44 3.09668 -0.00018 0.00000 0.04400 0.04393 3.14060 D45 -1.22377 -0.00008 0.00000 0.04453 0.04445 -1.17932 D46 0.00356 -0.00032 0.00000 -0.05081 -0.05074 -0.04718 D47 1.88097 -0.00005 0.00000 -0.04831 -0.04844 1.83252 Item Value Threshold Converged? Maximum Force 0.003581 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.086192 0.001800 NO RMS Displacement 0.015592 0.001200 NO Predicted change in Energy=-1.027363D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.788681 -1.095282 -0.374355 2 6 0 1.611300 -1.543136 0.121274 3 6 0 0.586043 -0.622933 0.609372 4 6 0 0.873917 0.806593 0.538748 5 6 0 2.149187 1.223931 -0.034557 6 6 0 3.066371 0.323792 -0.459858 7 1 0 -1.317058 -0.536221 1.631892 8 1 0 3.559608 -1.782962 -0.722486 9 1 0 1.393184 -2.608020 0.191469 10 6 0 -0.649002 -1.088557 0.979176 11 6 0 -0.084630 1.734182 0.851753 12 1 0 2.336169 2.296617 -0.096721 13 1 0 4.024195 0.631062 -0.873640 14 1 0 0.028418 2.784252 0.608875 15 16 0 -1.902423 -0.174329 -0.790607 16 8 0 -1.409620 1.186733 -0.656283 17 8 0 -3.187812 -0.700613 -0.461953 18 1 0 -0.946452 1.528391 1.476240 19 1 0 -0.895469 -2.142123 0.953797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353679 0.000000 3 C 2.458139 1.461562 0.000000 4 C 2.849071 2.497848 1.459933 0.000000 5 C 2.429643 2.823166 2.503791 1.459166 0.000000 6 C 1.448514 2.437286 2.862091 2.457064 1.353646 7 H 4.603767 3.445450 2.162143 2.792577 4.229662 8 H 1.090151 2.136669 3.458555 3.938203 3.391746 9 H 2.134466 1.089257 2.183275 3.471285 3.912349 10 C 3.694557 2.460000 1.370728 2.470799 3.768967 11 C 4.214869 3.761727 2.462630 1.370112 2.456794 12 H 3.433195 3.913651 3.476389 2.182241 1.090634 13 H 2.180836 3.396919 3.948762 3.456864 2.138039 14 H 4.861746 4.633526 3.452515 2.151958 2.710400 15 S 4.798737 3.879614 2.890268 3.230705 4.352273 16 O 4.786732 4.145206 2.976482 2.605215 3.612898 17 O 5.990151 4.907288 3.923743 4.446427 5.689472 18 H 4.925401 4.220462 2.779963 2.171088 3.458060 19 H 4.053742 2.708462 2.149754 3.463801 4.645115 6 7 8 9 10 6 C 0.000000 7 H 4.932493 0.000000 8 H 2.179603 5.556918 0.000000 9 H 3.437921 3.703051 2.491872 0.000000 10 C 4.227238 1.085086 4.592412 2.664540 0.000000 11 C 3.693011 2.698561 5.303679 4.634073 2.881425 12 H 2.134737 4.935499 4.304806 5.002773 4.639849 13 H 1.087685 6.014086 2.462967 4.306777 5.313077 14 H 4.052803 3.725911 5.924633 5.577940 3.949009 15 S 5.004641 2.518357 5.694394 4.212879 2.353510 16 O 4.562646 2.865813 5.789361 4.793177 2.903483 17 O 6.337524 2.812638 6.838643 5.005066 2.944981 18 H 4.615439 2.103378 6.008663 4.922847 2.680291 19 H 4.875995 1.793453 4.773534 2.456855 1.082309 11 12 13 14 15 11 C 0.000000 12 H 2.660114 0.000000 13 H 4.590893 2.495417 0.000000 14 H 1.083705 2.461985 4.774967 0.000000 15 S 3.105501 4.955070 5.981668 3.799987 0.000000 16 O 2.080738 3.946630 5.466476 2.494122 1.453750 17 O 4.157378 6.295328 7.345468 4.861594 1.427310 18 H 1.084007 3.720212 5.570859 1.811044 2.991944 19 H 3.961517 5.590124 5.935754 5.024113 2.815868 16 17 18 19 16 O 0.000000 17 O 2.600348 0.000000 18 H 2.208825 3.707930 0.000000 19 H 3.733362 3.055673 3.707859 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.715129 -1.141679 -0.451933 2 6 0 1.565791 -1.555909 0.131064 3 6 0 0.584875 -0.605419 0.651195 4 6 0 0.885559 0.816693 0.514847 5 6 0 2.127311 1.196463 -0.150727 6 6 0 3.004583 0.269649 -0.602135 7 1 0 -1.248833 -0.457645 1.787213 8 1 0 3.453957 -1.851520 -0.824340 9 1 0 1.339247 -2.614642 0.250403 10 6 0 -0.630152 -1.040676 1.112884 11 6 0 -0.039717 1.767874 0.855908 12 1 0 2.323390 2.263709 -0.260370 13 1 0 3.938215 0.549257 -1.085053 14 1 0 0.070917 2.807694 0.571386 15 16 0 -1.981009 -0.166577 -0.604714 16 8 0 -1.463768 1.190823 -0.547148 17 8 0 -3.249625 -0.663067 -0.178891 18 1 0 -0.863009 1.595164 1.539598 19 1 0 -0.890866 -2.090808 1.138282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0027622 0.6918231 0.5927972 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2987666277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003631 0.000353 -0.000225 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.372473196779E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000362788 0.000200762 -0.000121177 2 6 -0.000388028 -0.000084124 0.000213296 3 6 0.000335829 0.000024181 -0.000082637 4 6 -0.000064634 0.000288048 -0.000091652 5 6 -0.000322160 0.000221904 0.000147135 6 6 0.000244275 -0.000309327 -0.000099118 7 1 -0.000007415 -0.000153287 0.000235965 8 1 -0.000001642 -0.000008634 -0.000015842 9 1 -0.000013052 -0.000011300 -0.000042465 10 6 -0.000196567 -0.000066671 0.000246519 11 6 0.000557906 -0.000011363 0.000430202 12 1 0.000011146 0.000013091 0.000006186 13 1 0.000012742 0.000004015 0.000016214 14 1 -0.000053696 -0.000016653 -0.000085446 15 16 0.000090478 0.000692812 -0.000331152 16 8 -0.000511463 -0.000751721 -0.000341112 17 8 -0.000098780 0.000057997 0.000032197 18 1 0.000003917 -0.000002773 -0.000101371 19 1 0.000038354 -0.000086956 -0.000015742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751721 RMS 0.000237426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000613511 RMS 0.000121551 Search for a saddle point. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02726 0.00298 0.00670 0.00932 0.01155 Eigenvalues --- 0.01197 0.01466 0.01826 0.02018 0.02204 Eigenvalues --- 0.02539 0.02580 0.02833 0.03032 0.03727 Eigenvalues --- 0.04257 0.04863 0.05101 0.06420 0.07027 Eigenvalues --- 0.07393 0.09681 0.10305 0.10414 0.10950 Eigenvalues --- 0.11069 0.11154 0.12482 0.13676 0.15098 Eigenvalues --- 0.15533 0.15598 0.16560 0.25307 0.25590 Eigenvalues --- 0.26081 0.26233 0.26512 0.27069 0.27547 Eigenvalues --- 0.28039 0.28252 0.31731 0.40828 0.41813 Eigenvalues --- 0.47119 0.48814 0.51385 0.53232 0.57386 Eigenvalues --- 0.68487 Eigenvectors required to have negative eigenvalues: R17 R14 D20 D17 R19 1 0.71922 0.38939 0.22237 0.19570 -0.17388 A22 D27 D30 R9 D38 1 -0.14845 0.12666 0.11974 -0.11038 -0.09273 RFO step: Lambda0=8.686752309D-06 Lambda=-1.77685064D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00637088 RMS(Int)= 0.00003856 Iteration 2 RMS(Cart)= 0.00004538 RMS(Int)= 0.00000915 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55808 0.00039 0.00000 0.00224 0.00224 2.56032 R2 2.73729 -0.00008 0.00000 -0.00173 -0.00172 2.73557 R3 2.06009 0.00001 0.00000 0.00000 0.00000 2.06008 R4 2.76195 -0.00006 0.00000 -0.00176 -0.00176 2.76019 R5 2.05840 0.00001 0.00000 -0.00001 -0.00001 2.05838 R6 2.75887 0.00011 0.00000 -0.00028 -0.00027 2.75860 R7 2.59030 0.00037 0.00000 0.00296 0.00297 2.59327 R8 2.75742 -0.00006 0.00000 -0.00154 -0.00154 2.75588 R9 2.58914 -0.00024 0.00000 0.00043 0.00043 2.58956 R10 2.55802 0.00036 0.00000 0.00204 0.00204 2.56006 R11 2.06100 0.00001 0.00000 0.00002 0.00002 2.06102 R12 2.05543 0.00001 0.00000 -0.00002 -0.00002 2.05541 R13 2.05052 0.00007 0.00000 -0.00026 -0.00026 2.05025 R14 4.44749 0.00042 0.00000 -0.00915 -0.00915 4.43834 R15 2.04527 0.00008 0.00000 0.00074 0.00074 2.04601 R16 2.04791 0.00000 0.00000 0.00007 0.00007 2.04797 R17 3.93203 0.00047 0.00000 0.00001 0.00001 3.93203 R18 2.04848 -0.00006 0.00000 -0.00028 -0.00028 2.04820 R19 2.74719 -0.00061 0.00000 0.00004 0.00003 2.74722 R20 2.69723 0.00007 0.00000 0.00104 0.00104 2.69827 A1 2.10885 -0.00002 0.00000 -0.00010 -0.00010 2.10875 A2 2.12151 0.00001 0.00000 -0.00076 -0.00076 2.12075 A3 2.05282 0.00001 0.00000 0.00086 0.00086 2.05368 A4 2.12245 0.00000 0.00000 -0.00003 -0.00003 2.12242 A5 2.11905 -0.00001 0.00000 -0.00092 -0.00092 2.11813 A6 2.04152 0.00001 0.00000 0.00096 0.00096 2.04247 A7 2.05106 0.00001 0.00000 0.00007 0.00007 2.05113 A8 2.10397 -0.00003 0.00000 -0.00072 -0.00071 2.10326 A9 2.12155 0.00002 0.00000 0.00064 0.00063 2.12218 A10 2.06167 0.00005 0.00000 0.00054 0.00054 2.06221 A11 2.11054 -0.00005 0.00000 -0.00075 -0.00076 2.10977 A12 2.10315 0.00000 0.00000 0.00025 0.00026 2.10342 A13 2.12401 -0.00001 0.00000 -0.00021 -0.00021 2.12381 A14 2.04153 0.00001 0.00000 0.00083 0.00083 2.04236 A15 2.11760 0.00000 0.00000 -0.00063 -0.00063 2.11697 A16 2.09788 -0.00003 0.00000 -0.00027 -0.00027 2.09762 A17 2.05786 0.00002 0.00000 0.00090 0.00090 2.05876 A18 2.12744 0.00001 0.00000 -0.00064 -0.00064 2.12680 A19 2.14612 0.00002 0.00000 0.00181 0.00178 2.14790 A20 1.71634 -0.00010 0.00000 0.00346 0.00344 1.71978 A21 2.12884 -0.00001 0.00000 -0.00360 -0.00361 2.12523 A22 1.49745 0.00016 0.00000 0.00574 0.00573 1.50317 A23 1.94917 -0.00005 0.00000 -0.00147 -0.00148 1.94769 A24 1.81236 0.00006 0.00000 0.00026 0.00027 1.81264 A25 2.13155 -0.00001 0.00000 0.00013 0.00014 2.13169 A26 1.67278 0.00002 0.00000 -0.00196 -0.00198 1.67079 A27 2.16433 0.00003 0.00000 -0.00014 -0.00015 2.16418 A28 1.73041 -0.00003 0.00000 -0.00187 -0.00186 1.72855 A29 1.97795 0.00000 0.00000 0.00032 0.00032 1.97827 A30 1.43166 -0.00009 0.00000 0.00189 0.00190 1.43356 A31 1.68471 -0.00001 0.00000 0.00212 0.00207 1.68678 A32 1.73477 0.00001 0.00000 0.00003 0.00005 1.73482 A33 2.25135 -0.00002 0.00000 -0.00417 -0.00416 2.24718 A34 2.12840 0.00013 0.00000 -0.00188 -0.00192 2.12648 D1 -0.01859 -0.00001 0.00000 -0.00052 -0.00052 -0.01911 D2 -3.13977 -0.00001 0.00000 -0.00072 -0.00072 -3.14049 D3 3.12316 -0.00001 0.00000 -0.00021 -0.00021 3.12295 D4 0.00198 -0.00001 0.00000 -0.00041 -0.00041 0.00157 D5 0.00734 -0.00002 0.00000 -0.00088 -0.00088 0.00646 D6 -3.13279 -0.00001 0.00000 -0.00054 -0.00054 -3.13333 D7 -3.13440 -0.00002 0.00000 -0.00118 -0.00118 -3.13558 D8 0.00865 -0.00001 0.00000 -0.00084 -0.00084 0.00782 D9 0.00451 0.00003 0.00000 0.00161 0.00161 0.00612 D10 3.02478 0.00003 0.00000 0.00150 0.00150 3.02628 D11 3.12655 0.00003 0.00000 0.00178 0.00178 3.12833 D12 -0.13636 0.00003 0.00000 0.00167 0.00167 -0.13469 D13 0.01965 -0.00003 0.00000 -0.00133 -0.00133 0.01832 D14 3.02777 -0.00003 0.00000 -0.00096 -0.00096 3.02681 D15 -2.99933 -0.00002 0.00000 -0.00112 -0.00112 -3.00044 D16 0.00879 -0.00002 0.00000 -0.00075 -0.00075 0.00804 D17 2.78339 -0.00013 0.00000 -0.01168 -0.01168 2.77171 D18 -1.92222 0.00000 0.00000 -0.00227 -0.00228 -1.92450 D19 0.03461 0.00000 0.00000 -0.00090 -0.00091 0.03370 D20 -0.48449 -0.00014 0.00000 -0.01184 -0.01184 -0.49633 D21 1.09308 0.00000 0.00000 -0.00243 -0.00244 1.09065 D22 3.04991 -0.00001 0.00000 -0.00106 -0.00107 3.04885 D23 -0.03138 0.00000 0.00000 0.00001 0.00001 -0.03138 D24 3.12048 0.00001 0.00000 0.00053 0.00053 3.12101 D25 -3.04009 0.00001 0.00000 -0.00028 -0.00028 -3.04037 D26 0.11178 0.00002 0.00000 0.00024 0.00025 0.11202 D27 -2.90886 0.00008 0.00000 0.00352 0.00352 -2.90533 D28 -1.08236 0.00006 0.00000 -0.00003 -0.00003 -1.08239 D29 0.38914 -0.00003 0.00000 0.00093 0.00093 0.39007 D30 0.09610 0.00008 0.00000 0.00392 0.00392 0.10001 D31 1.92259 0.00006 0.00000 0.00036 0.00037 1.92296 D32 -2.88909 -0.00003 0.00000 0.00133 0.00133 -2.88777 D33 0.01817 0.00002 0.00000 0.00111 0.00112 0.01929 D34 -3.12494 0.00001 0.00000 0.00076 0.00076 -3.12418 D35 -3.13414 0.00001 0.00000 0.00058 0.00058 -3.13356 D36 0.00593 0.00000 0.00000 0.00022 0.00022 0.00615 D37 -0.89483 0.00002 0.00000 0.01257 0.01256 -0.88227 D38 3.09559 0.00005 0.00000 0.01629 0.01628 3.11187 D39 1.24715 0.00007 0.00000 0.01514 0.01515 1.26230 D40 -1.04562 0.00009 0.00000 0.01887 0.01887 -1.02675 D41 -3.09335 0.00006 0.00000 0.01498 0.01499 -3.07836 D42 0.89707 0.00008 0.00000 0.01871 0.01871 0.91577 D43 0.97788 0.00004 0.00000 0.01492 0.01490 0.99279 D44 3.14060 0.00003 0.00000 0.01411 0.01410 -3.12848 D45 -1.17932 0.00002 0.00000 0.01481 0.01480 -1.16452 D46 -0.04718 0.00008 0.00000 -0.01556 -0.01556 -0.06274 D47 1.83252 0.00007 0.00000 -0.01523 -0.01524 1.81728 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.036412 0.001800 NO RMS Displacement 0.006363 0.001200 NO Predicted change in Energy=-4.570114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.790909 -1.094155 -0.373066 2 6 0 1.611202 -1.542317 0.119980 3 6 0 0.586147 -0.622660 0.606745 4 6 0 0.874098 0.806726 0.536602 5 6 0 2.149805 1.224556 -0.033290 6 6 0 3.069047 0.324009 -0.456726 7 1 0 -1.316569 -0.544241 1.635566 8 1 0 3.561749 -1.782506 -0.720059 9 1 0 1.393147 -2.607357 0.187845 10 6 0 -0.650512 -1.089646 0.975254 11 6 0 -0.085940 1.733698 0.847854 12 1 0 2.337390 2.297184 -0.094823 13 1 0 4.027852 0.632251 -0.867474 14 1 0 0.025256 2.783441 0.602558 15 16 0 -1.907194 -0.176140 -0.786136 16 8 0 -1.404791 1.182598 -0.664235 17 8 0 -3.195594 -0.686881 -0.442684 18 1 0 -0.948268 1.527258 1.471171 19 1 0 -0.893126 -2.144439 0.947054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354863 0.000000 3 C 2.458315 1.460632 0.000000 4 C 2.848686 2.496978 1.459788 0.000000 5 C 2.429585 2.822972 2.503373 1.458351 0.000000 6 C 1.447601 2.437432 2.862157 2.457136 1.354728 7 H 4.605257 3.444561 2.164475 2.798545 4.234321 8 H 1.090149 2.137286 3.458303 3.937867 3.392294 9 H 2.134981 1.089250 2.183059 3.470880 3.912160 10 C 3.696129 2.460031 1.372298 2.472464 3.770208 11 C 4.214696 3.760633 2.462165 1.370338 2.456460 12 H 3.432824 3.913471 3.476282 2.182060 1.090644 13 H 2.180583 3.397647 3.948855 3.456594 2.138632 14 H 4.861731 4.632525 3.451976 2.152274 2.710745 15 S 4.804743 3.881571 2.890718 3.232839 4.357519 16 O 4.782498 4.139609 2.972908 2.603195 3.610403 17 O 6.000745 4.914636 3.925174 4.444350 5.691615 18 H 4.924882 4.218874 2.779175 2.171083 3.457324 19 H 4.051904 2.705228 2.149388 3.464235 4.644419 6 7 8 9 10 6 C 0.000000 7 H 4.936109 0.000000 8 H 2.179337 5.557001 0.000000 9 H 3.437590 3.700663 2.491487 0.000000 10 C 4.228960 1.084947 4.593178 2.664583 0.000000 11 C 3.693656 2.706279 5.303553 4.633365 2.882055 12 H 2.135349 4.941594 4.305096 5.002601 4.641469 13 H 1.087674 6.017656 2.463744 4.307021 5.314853 14 H 4.054078 3.733774 5.924861 5.577080 3.949223 15 S 5.012149 2.519717 5.700361 4.213277 2.348668 16 O 4.560204 2.877298 5.784590 4.787302 2.901716 17 O 6.345693 2.805388 6.851205 5.014213 2.941124 18 H 4.615562 2.110398 6.008018 4.921808 2.680071 19 H 4.874695 1.792759 4.770343 2.453107 1.082703 11 12 13 14 15 11 C 0.000000 12 H 2.660579 0.000000 13 H 4.591168 2.495327 0.000000 14 H 1.083741 2.463483 4.775918 0.000000 15 S 3.103928 4.961022 5.990399 3.797625 0.000000 16 O 2.080743 3.945940 5.464229 2.492488 1.453767 17 O 4.146641 6.295995 7.355183 4.848663 1.427862 18 H 1.083859 3.720305 5.570644 1.811141 2.986058 19 H 3.962491 5.590148 5.934521 5.024550 2.811847 16 17 18 19 16 O 0.000000 17 O 2.598271 0.000000 18 H 2.210693 3.689950 0.000000 19 H 3.731921 3.058955 3.709326 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719596 -1.138195 -0.451375 2 6 0 1.567159 -1.555172 0.126268 3 6 0 0.585018 -0.607387 0.646411 4 6 0 0.885160 0.815171 0.515175 5 6 0 2.128323 1.198222 -0.144071 6 6 0 3.008979 0.272881 -0.595155 7 1 0 -1.249788 -0.472152 1.786652 8 1 0 3.459374 -1.847133 -0.823611 9 1 0 1.340985 -2.614613 0.239831 10 6 0 -0.632139 -1.046100 1.103862 11 6 0 -0.042793 1.764147 0.856020 12 1 0 2.324565 2.265855 -0.249687 13 1 0 3.944335 0.555509 -1.072924 14 1 0 0.065642 2.804491 0.572435 15 16 0 -1.983717 -0.168176 -0.604565 16 8 0 -1.458582 1.186530 -0.555146 17 8 0 -3.254575 -0.650653 -0.167616 18 1 0 -0.867579 1.588261 1.536860 19 1 0 -0.888605 -2.097819 1.122772 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0102345 0.6908845 0.5921202 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3072938462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000889 0.000173 -0.000008 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.372514804832E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000573085 -0.000384041 0.000259578 2 6 0.000661187 0.000074354 -0.000336484 3 6 -0.000615064 0.000124546 0.000259664 4 6 -0.000253676 -0.000199760 0.000113164 5 6 0.000599928 -0.000322770 -0.000243103 6 6 -0.000359198 0.000574038 0.000165717 7 1 0.000057089 0.000060354 0.000039388 8 1 -0.000006835 0.000001803 0.000000988 9 1 -0.000005371 0.000011996 -0.000023675 10 6 0.000595828 -0.000000208 -0.000070430 11 6 0.000027773 0.000024879 -0.000119877 12 1 0.000000489 -0.000012493 0.000003539 13 1 -0.000004097 -0.000000874 0.000015799 14 1 0.000019303 0.000000334 0.000006524 15 16 0.000016511 0.000026111 -0.000143509 16 8 -0.000072307 -0.000054919 0.000109587 17 8 -0.000034397 0.000013421 -0.000007615 18 1 -0.000013966 0.000020144 -0.000004036 19 1 -0.000040110 0.000043088 -0.000025219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661187 RMS 0.000233977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614474 RMS 0.000110951 Search for a saddle point. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02609 0.00173 0.00626 0.00913 0.01159 Eigenvalues --- 0.01198 0.01418 0.01814 0.02029 0.02182 Eigenvalues --- 0.02533 0.02568 0.02833 0.03032 0.03733 Eigenvalues --- 0.04216 0.04873 0.05110 0.06420 0.07031 Eigenvalues --- 0.07406 0.09708 0.10316 0.10408 0.10951 Eigenvalues --- 0.11070 0.11156 0.12445 0.13679 0.15098 Eigenvalues --- 0.15535 0.15596 0.16563 0.25306 0.25590 Eigenvalues --- 0.26112 0.26233 0.26543 0.27068 0.27569 Eigenvalues --- 0.28039 0.28377 0.31819 0.40862 0.42066 Eigenvalues --- 0.47122 0.48823 0.51447 0.53293 0.57386 Eigenvalues --- 0.68575 Eigenvectors required to have negative eigenvalues: R17 R14 D20 D17 R19 1 0.74719 0.36860 0.22489 0.19115 -0.17129 A22 D30 D27 R9 D38 1 -0.14120 0.13271 0.12685 -0.10929 -0.08791 RFO step: Lambda0=4.274227633D-07 Lambda=-8.73444629D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00565530 RMS(Int)= 0.00001260 Iteration 2 RMS(Cart)= 0.00001690 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56032 -0.00061 0.00000 -0.00252 -0.00252 2.55780 R2 2.73557 0.00021 0.00000 0.00182 0.00182 2.73739 R3 2.06008 -0.00001 0.00000 0.00005 0.00005 2.06014 R4 2.76019 0.00018 0.00000 0.00213 0.00213 2.76233 R5 2.05838 -0.00001 0.00000 0.00003 0.00003 2.05842 R6 2.75860 -0.00014 0.00000 -0.00130 -0.00130 2.75730 R7 2.59327 -0.00054 0.00000 -0.00239 -0.00239 2.59088 R8 2.75588 0.00020 0.00000 0.00173 0.00173 2.75762 R9 2.58956 -0.00003 0.00000 -0.00008 -0.00008 2.58948 R10 2.56006 -0.00059 0.00000 -0.00236 -0.00236 2.55771 R11 2.06102 -0.00001 0.00000 -0.00001 -0.00001 2.06101 R12 2.05541 -0.00001 0.00000 -0.00001 -0.00001 2.05539 R13 2.05025 0.00002 0.00000 0.00000 0.00000 2.05025 R14 4.43834 0.00011 0.00000 0.00484 0.00484 4.44317 R15 2.04601 -0.00003 0.00000 -0.00033 -0.00033 2.04568 R16 2.04797 0.00000 0.00000 0.00012 0.00012 2.04809 R17 3.93203 -0.00002 0.00000 -0.00518 -0.00518 3.92686 R18 2.04820 0.00000 0.00000 0.00005 0.00005 2.04825 R19 2.74722 -0.00006 0.00000 -0.00061 -0.00061 2.74661 R20 2.69827 0.00002 0.00000 -0.00004 -0.00004 2.69823 A1 2.10875 0.00005 0.00000 0.00012 0.00011 2.10887 A2 2.12075 -0.00003 0.00000 0.00074 0.00074 2.12149 A3 2.05368 -0.00002 0.00000 -0.00085 -0.00085 2.05283 A4 2.12242 0.00001 0.00000 0.00028 0.00028 2.12269 A5 2.11813 -0.00001 0.00000 0.00065 0.00065 2.11878 A6 2.04247 0.00000 0.00000 -0.00093 -0.00093 2.04155 A7 2.05113 -0.00006 0.00000 -0.00055 -0.00056 2.05057 A8 2.10326 -0.00001 0.00000 -0.00079 -0.00078 2.10248 A9 2.12218 0.00006 0.00000 0.00133 0.00133 2.12351 A10 2.06221 -0.00004 0.00000 0.00016 0.00016 2.06236 A11 2.10977 0.00004 0.00000 0.00063 0.00062 2.11040 A12 2.10342 0.00000 0.00000 -0.00081 -0.00080 2.10261 A13 2.12381 0.00000 0.00000 0.00013 0.00013 2.12393 A14 2.04236 0.00000 0.00000 -0.00082 -0.00081 2.04154 A15 2.11697 0.00000 0.00000 0.00068 0.00068 2.11765 A16 2.09762 0.00004 0.00000 -0.00008 -0.00009 2.09753 A17 2.05876 -0.00002 0.00000 -0.00074 -0.00074 2.05802 A18 2.12680 -0.00002 0.00000 0.00083 0.00083 2.12763 A19 2.14790 -0.00007 0.00000 -0.00053 -0.00053 2.14737 A20 1.71978 0.00004 0.00000 -0.00062 -0.00063 1.71915 A21 2.12523 0.00005 0.00000 0.00092 0.00092 2.12615 A22 1.50317 0.00002 0.00000 -0.00086 -0.00086 1.50232 A23 1.94769 0.00002 0.00000 0.00034 0.00034 1.94802 A24 1.81264 -0.00006 0.00000 -0.00062 -0.00062 1.81202 A25 2.13169 0.00002 0.00000 -0.00042 -0.00042 2.13127 A26 1.67079 -0.00002 0.00000 0.00125 0.00124 1.67204 A27 2.16418 -0.00002 0.00000 0.00024 0.00023 2.16442 A28 1.72855 0.00003 0.00000 -0.00050 -0.00050 1.72805 A29 1.97827 -0.00001 0.00000 -0.00008 -0.00008 1.97819 A30 1.43356 -0.00001 0.00000 0.00108 0.00108 1.43463 A31 1.68678 -0.00006 0.00000 -0.00052 -0.00053 1.68625 A32 1.73482 0.00007 0.00000 0.00001 0.00001 1.73483 A33 2.24718 -0.00002 0.00000 -0.00072 -0.00072 2.24646 A34 2.12648 0.00002 0.00000 0.00098 0.00097 2.12745 D1 -0.01911 -0.00001 0.00000 -0.00160 -0.00160 -0.02071 D2 -3.14049 0.00000 0.00000 -0.00150 -0.00150 3.14120 D3 3.12295 -0.00001 0.00000 -0.00118 -0.00118 3.12177 D4 0.00157 0.00000 0.00000 -0.00108 -0.00108 0.00049 D5 0.00646 -0.00001 0.00000 -0.00313 -0.00313 0.00333 D6 -3.13333 -0.00001 0.00000 -0.00319 -0.00319 -3.13652 D7 -3.13558 -0.00001 0.00000 -0.00353 -0.00353 -3.13912 D8 0.00782 0.00000 0.00000 -0.00359 -0.00359 0.00423 D9 0.00612 0.00003 0.00000 0.00700 0.00700 0.01312 D10 3.02628 0.00004 0.00000 0.00701 0.00701 3.03329 D11 3.12833 0.00002 0.00000 0.00692 0.00692 3.13525 D12 -0.13469 0.00003 0.00000 0.00693 0.00693 -0.12776 D13 0.01832 -0.00004 0.00000 -0.00775 -0.00775 0.01057 D14 3.02681 -0.00004 0.00000 -0.00801 -0.00801 3.01880 D15 -3.00044 -0.00004 0.00000 -0.00760 -0.00760 -3.00804 D16 0.00804 -0.00004 0.00000 -0.00786 -0.00785 0.00019 D17 2.77171 -0.00002 0.00000 0.00319 0.00319 2.77490 D18 -1.92450 0.00002 0.00000 0.00167 0.00167 -1.92283 D19 0.03370 -0.00001 0.00000 0.00083 0.00082 0.03453 D20 -0.49633 -0.00002 0.00000 0.00306 0.00306 -0.49328 D21 1.09065 0.00002 0.00000 0.00154 0.00153 1.09218 D22 3.04885 -0.00001 0.00000 0.00069 0.00069 3.04953 D23 -0.03138 0.00002 0.00000 0.00343 0.00343 -0.02795 D24 3.12101 0.00001 0.00000 0.00399 0.00400 3.12501 D25 -3.04037 0.00002 0.00000 0.00357 0.00357 -3.03679 D26 0.11202 0.00001 0.00000 0.00414 0.00414 0.11616 D27 -2.90533 0.00000 0.00000 0.00389 0.00389 -2.90144 D28 -1.08239 0.00003 0.00000 0.00401 0.00401 -1.07837 D29 0.39007 0.00000 0.00000 0.00615 0.00615 0.39622 D30 0.10001 -0.00001 0.00000 0.00370 0.00370 0.10372 D31 1.92296 0.00002 0.00000 0.00382 0.00383 1.92678 D32 -2.88777 -0.00001 0.00000 0.00596 0.00596 -2.88180 D33 0.01929 0.00001 0.00000 0.00210 0.00210 0.02139 D34 -3.12418 0.00000 0.00000 0.00216 0.00216 -3.12202 D35 -3.13356 0.00001 0.00000 0.00150 0.00150 -3.13206 D36 0.00615 0.00001 0.00000 0.00156 0.00156 0.00771 D37 -0.88227 0.00002 0.00000 0.00595 0.00595 -0.87632 D38 3.11187 0.00004 0.00000 0.00688 0.00688 3.11875 D39 1.26230 -0.00005 0.00000 0.00529 0.00529 1.26759 D40 -1.02675 -0.00003 0.00000 0.00622 0.00622 -1.02053 D41 -3.07836 -0.00002 0.00000 0.00542 0.00542 -3.07294 D42 0.91577 0.00000 0.00000 0.00635 0.00635 0.92212 D43 0.99279 -0.00008 0.00000 0.00466 0.00466 0.99745 D44 -3.12848 -0.00005 0.00000 0.00443 0.00443 -3.12405 D45 -1.16452 -0.00006 0.00000 0.00451 0.00451 -1.16001 D46 -0.06274 -0.00005 0.00000 -0.00723 -0.00723 -0.06998 D47 1.81728 -0.00001 0.00000 -0.00796 -0.00796 1.80932 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.021145 0.001800 NO RMS Displacement 0.005655 0.001200 NO Predicted change in Energy=-4.158020D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.790297 -1.093941 -0.374254 2 6 0 1.610298 -1.541895 0.114605 3 6 0 0.585666 -0.622392 0.605916 4 6 0 0.873297 0.806346 0.535612 5 6 0 2.151993 1.224531 -0.029651 6 6 0 3.071083 0.325040 -0.451666 7 1 0 -1.313433 -0.545148 1.638448 8 1 0 3.560956 -1.781409 -0.723480 9 1 0 1.389316 -2.606703 0.176672 10 6 0 -0.648079 -1.090815 0.977648 11 6 0 -0.087850 1.733903 0.841463 12 1 0 2.340119 2.297263 -0.087476 13 1 0 4.032441 0.632533 -0.856951 14 1 0 0.023549 2.782715 0.592032 15 16 0 -1.911187 -0.178644 -0.783252 16 8 0 -1.403654 1.178414 -0.667904 17 8 0 -3.199834 -0.683014 -0.431495 18 1 0 -0.950217 1.530165 1.465659 19 1 0 -0.890152 -2.145571 0.950210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353530 0.000000 3 C 2.458352 1.461761 0.000000 4 C 2.848480 2.496929 1.459098 0.000000 5 C 2.429300 2.822650 2.503687 1.459268 0.000000 6 C 1.448565 2.437212 2.862413 2.456957 1.353480 7 H 4.603558 3.444388 2.163022 2.797244 4.233615 8 H 1.090177 2.136544 3.458752 3.937677 3.391496 9 H 2.134178 1.089267 2.183483 3.470450 3.911854 10 C 3.694602 2.459387 1.371033 2.471680 3.770395 11 C 4.214072 3.760702 2.461957 1.370296 2.456663 12 H 3.432953 3.913132 3.476101 2.182346 1.090637 13 H 2.180970 3.396886 3.949061 3.456824 2.137984 14 H 4.859740 4.631194 3.451220 2.152043 2.710111 15 S 4.807183 3.881425 2.891535 3.234651 4.364200 16 O 4.779023 4.134768 2.970339 2.602190 3.612772 17 O 6.004482 4.916631 3.925545 4.443409 5.695810 18 H 4.925715 4.221272 2.780575 2.171199 3.457322 19 H 4.050411 2.704609 2.148639 3.463446 4.644605 6 7 8 9 10 6 C 0.000000 7 H 4.934551 0.000000 8 H 2.179675 5.555782 0.000000 9 H 3.437771 3.700224 2.491467 0.000000 10 C 4.228446 1.084945 4.592029 2.662791 0.000000 11 C 3.692687 2.707640 5.302853 4.633015 2.882957 12 H 2.134621 4.940299 4.304707 5.002268 4.641432 13 H 1.087666 6.016006 2.463174 4.306639 5.314410 14 H 4.051783 3.735930 5.922419 5.575274 3.950193 15 S 5.018632 2.521164 5.702349 4.208354 2.351227 16 O 4.560514 2.880636 5.780225 4.779237 2.903125 17 O 6.351455 2.803957 6.855655 5.013057 2.943371 18 H 4.615119 2.113931 6.009121 4.924285 2.683092 19 H 4.874480 1.792818 4.769299 2.450913 1.082525 11 12 13 14 15 11 C 0.000000 12 H 2.659950 0.000000 13 H 4.590689 2.495471 0.000000 14 H 1.083804 2.462497 4.774313 0.000000 15 S 3.101950 4.968684 5.999180 3.795294 0.000000 16 O 2.078003 3.950260 5.466705 2.489604 1.453445 17 O 4.140815 6.300117 7.363252 4.842425 1.427841 18 H 1.083886 3.718465 5.570202 1.811167 2.983470 19 H 3.963059 5.590189 5.934274 5.025051 2.813575 16 17 18 19 16 O 0.000000 17 O 2.597511 0.000000 18 H 2.209395 3.682137 0.000000 19 H 3.732406 3.063137 3.712187 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719630 -1.138236 -0.452240 2 6 0 1.566046 -1.555173 0.119995 3 6 0 0.584530 -0.607481 0.644639 4 6 0 0.884948 0.814426 0.514658 5 6 0 2.132035 1.198006 -0.138875 6 6 0 3.012664 0.273810 -0.588609 7 1 0 -1.247304 -0.473619 1.787061 8 1 0 3.459143 -1.846320 -0.826704 9 1 0 1.336134 -2.614518 0.226915 10 6 0 -0.630057 -1.047509 1.103861 11 6 0 -0.044361 1.763906 0.850192 12 1 0 2.329509 2.265857 -0.239816 13 1 0 3.951368 0.555860 -1.060096 14 1 0 0.064608 2.803385 0.563417 15 16 0 -1.986375 -0.168961 -0.604011 16 8 0 -1.456093 1.183576 -0.559889 17 8 0 -3.257413 -0.644721 -0.160338 18 1 0 -0.869700 1.590496 1.531040 19 1 0 -0.886327 -2.099099 1.122451 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0143635 0.6902808 0.5916085 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3169639909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 0.000005 0.000164 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.372395187435E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000618331 0.000392847 -0.000243399 2 6 -0.000675544 -0.000102296 0.000309292 3 6 0.000674251 -0.000188828 -0.000223371 4 6 0.000281951 0.000301808 -0.000146593 5 6 -0.000611973 0.000348826 0.000252584 6 6 0.000380179 -0.000610825 -0.000159799 7 1 -0.000019135 0.000019712 0.000082722 8 1 0.000001606 0.000001894 -0.000009925 9 1 0.000007337 -0.000013128 0.000022573 10 6 -0.000491282 -0.000193414 0.000202128 11 6 0.000046151 0.000102198 0.000081958 12 1 -0.000002076 0.000010625 0.000001382 13 1 0.000000804 -0.000001158 -0.000029486 14 1 0.000032021 0.000005166 0.000064927 15 16 -0.000033216 -0.000200412 -0.000108951 16 8 -0.000074211 0.000198944 0.000024651 17 8 -0.000019114 -0.000028857 -0.000028550 18 1 -0.000033671 -0.000002787 -0.000069915 19 1 -0.000082410 -0.000040315 -0.000022228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675544 RMS 0.000246491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000652994 RMS 0.000125769 Search for a saddle point. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02829 0.00090 0.00611 0.00942 0.01148 Eigenvalues --- 0.01200 0.01418 0.01808 0.02045 0.02164 Eigenvalues --- 0.02517 0.02559 0.02830 0.03032 0.03737 Eigenvalues --- 0.04240 0.04873 0.05115 0.06419 0.07034 Eigenvalues --- 0.07402 0.09857 0.10298 0.10404 0.10951 Eigenvalues --- 0.11072 0.11158 0.12448 0.13680 0.15098 Eigenvalues --- 0.15534 0.15590 0.16569 0.25306 0.25590 Eigenvalues --- 0.26165 0.26234 0.26670 0.27071 0.27610 Eigenvalues --- 0.28040 0.28764 0.32019 0.40898 0.42335 Eigenvalues --- 0.47125 0.48828 0.51559 0.53353 0.57386 Eigenvalues --- 0.68866 Eigenvectors required to have negative eigenvalues: R17 R14 D20 D17 R19 1 0.73836 0.34990 0.21625 0.18235 -0.17424 A22 D30 D38 D42 R9 1 -0.13315 0.12073 -0.11721 -0.11196 -0.10947 RFO step: Lambda0=1.114691765D-07 Lambda=-8.98346821D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00752649 RMS(Int)= 0.00004583 Iteration 2 RMS(Cart)= 0.00005476 RMS(Int)= 0.00001091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55780 0.00064 0.00000 0.00052 0.00052 2.55832 R2 2.73739 -0.00021 0.00000 -0.00053 -0.00053 2.73687 R3 2.06014 0.00000 0.00000 -0.00001 -0.00001 2.06013 R4 2.76233 -0.00015 0.00000 -0.00088 -0.00088 2.76145 R5 2.05842 0.00001 0.00000 -0.00001 -0.00001 2.05841 R6 2.75730 0.00030 0.00000 -0.00029 -0.00028 2.75701 R7 2.59088 0.00065 0.00000 0.00122 0.00122 2.59210 R8 2.75762 -0.00019 0.00000 -0.00065 -0.00065 2.75697 R9 2.58948 0.00010 0.00000 0.00096 0.00096 2.59045 R10 2.55771 0.00063 0.00000 0.00051 0.00051 2.55822 R11 2.06101 0.00001 0.00000 0.00001 0.00001 2.06101 R12 2.05539 0.00001 0.00000 0.00003 0.00003 2.05542 R13 2.05025 0.00007 0.00000 0.00052 0.00052 2.05077 R14 4.44317 0.00007 0.00000 -0.00768 -0.00768 4.43550 R15 2.04568 0.00006 0.00000 0.00038 0.00038 2.04606 R16 2.04809 -0.00001 0.00000 -0.00014 -0.00014 2.04795 R17 3.92686 0.00011 0.00000 -0.00630 -0.00630 3.92055 R18 2.04825 -0.00001 0.00000 0.00024 0.00024 2.04849 R19 2.74661 0.00026 0.00000 0.00164 0.00163 2.74824 R20 2.69823 0.00002 0.00000 0.00000 0.00000 2.69823 A1 2.10887 -0.00004 0.00000 -0.00006 -0.00006 2.10880 A2 2.12149 0.00003 0.00000 -0.00019 -0.00019 2.12130 A3 2.05283 0.00002 0.00000 0.00025 0.00025 2.05308 A4 2.12269 -0.00001 0.00000 -0.00033 -0.00034 2.12235 A5 2.11878 0.00000 0.00000 -0.00004 -0.00004 2.11874 A6 2.04155 0.00001 0.00000 0.00037 0.00038 2.04192 A7 2.05057 0.00005 0.00000 0.00058 0.00058 2.05114 A8 2.10248 0.00001 0.00000 0.00098 0.00100 2.10348 A9 2.12351 -0.00005 0.00000 -0.00172 -0.00174 2.12178 A10 2.06236 0.00002 0.00000 -0.00015 -0.00015 2.06221 A11 2.11040 -0.00001 0.00000 -0.00012 -0.00013 2.11027 A12 2.10261 -0.00001 0.00000 0.00037 0.00038 2.10300 A13 2.12393 0.00000 0.00000 -0.00015 -0.00015 2.12378 A14 2.04154 -0.00001 0.00000 0.00033 0.00033 2.04188 A15 2.11765 0.00000 0.00000 -0.00018 -0.00018 2.11747 A16 2.09753 -0.00002 0.00000 0.00012 0.00012 2.09765 A17 2.05802 0.00000 0.00000 0.00017 0.00017 2.05819 A18 2.12763 0.00001 0.00000 -0.00029 -0.00029 2.12735 A19 2.14737 0.00001 0.00000 -0.00145 -0.00146 2.14591 A20 1.71915 -0.00005 0.00000 -0.00021 -0.00024 1.71891 A21 2.12615 0.00003 0.00000 0.00022 0.00022 2.12638 A22 1.50232 0.00005 0.00000 0.00351 0.00351 1.50583 A23 1.94802 -0.00002 0.00000 -0.00056 -0.00057 1.94745 A24 1.81202 -0.00002 0.00000 0.00156 0.00158 1.81360 A25 2.13127 -0.00001 0.00000 -0.00009 -0.00009 2.13118 A26 1.67204 0.00001 0.00000 0.00190 0.00187 1.67391 A27 2.16442 0.00002 0.00000 -0.00032 -0.00033 2.16409 A28 1.72805 0.00005 0.00000 0.00302 0.00304 1.73109 A29 1.97819 -0.00001 0.00000 0.00011 0.00011 1.97830 A30 1.43463 -0.00006 0.00000 -0.00303 -0.00303 1.43161 A31 1.68625 0.00001 0.00000 -0.00049 -0.00055 1.68571 A32 1.73483 -0.00003 0.00000 0.00117 0.00118 1.73601 A33 2.24646 0.00000 0.00000 0.00138 0.00139 2.24785 A34 2.12745 0.00006 0.00000 0.00145 0.00138 2.12883 D1 -0.02071 0.00000 0.00000 0.00132 0.00132 -0.01939 D2 3.14120 0.00000 0.00000 0.00126 0.00126 -3.14073 D3 3.12177 0.00001 0.00000 0.00105 0.00105 3.12282 D4 0.00049 0.00001 0.00000 0.00099 0.00099 0.00148 D5 0.00333 0.00001 0.00000 0.00285 0.00285 0.00618 D6 -3.13652 0.00001 0.00000 0.00295 0.00295 -3.13357 D7 -3.13912 0.00000 0.00000 0.00311 0.00311 -3.13601 D8 0.00423 0.00001 0.00000 0.00321 0.00321 0.00743 D9 0.01312 -0.00001 0.00000 -0.00581 -0.00581 0.00731 D10 3.03329 -0.00003 0.00000 -0.00743 -0.00743 3.02586 D11 3.13525 -0.00001 0.00000 -0.00576 -0.00576 3.12950 D12 -0.12776 -0.00002 0.00000 -0.00737 -0.00738 -0.13514 D13 0.01057 0.00001 0.00000 0.00621 0.00622 0.01679 D14 3.01880 0.00001 0.00000 0.00715 0.00715 3.02595 D15 -3.00804 0.00002 0.00000 0.00764 0.00765 -3.00039 D16 0.00019 0.00002 0.00000 0.00858 0.00858 0.00877 D17 2.77490 -0.00002 0.00000 -0.00447 -0.00447 2.77043 D18 -1.92283 0.00001 0.00000 -0.00063 -0.00063 -1.92346 D19 0.03453 -0.00004 0.00000 0.00126 0.00125 0.03578 D20 -0.49328 -0.00002 0.00000 -0.00598 -0.00598 -0.49926 D21 1.09218 0.00000 0.00000 -0.00213 -0.00215 1.09003 D22 3.04953 -0.00005 0.00000 -0.00025 -0.00026 3.04927 D23 -0.02795 0.00000 0.00000 -0.00238 -0.00238 -0.03032 D24 3.12501 -0.00001 0.00000 -0.00303 -0.00303 3.12198 D25 -3.03679 0.00000 0.00000 -0.00327 -0.00327 -3.04006 D26 0.11616 -0.00001 0.00000 -0.00392 -0.00392 0.11224 D27 -2.90144 -0.00004 0.00000 -0.00711 -0.00710 -2.90854 D28 -1.07837 0.00002 0.00000 -0.00219 -0.00218 -1.08055 D29 0.39622 -0.00004 0.00000 -0.00459 -0.00459 0.39163 D30 0.10372 -0.00004 0.00000 -0.00619 -0.00619 0.09753 D31 1.92678 0.00002 0.00000 -0.00128 -0.00126 1.92552 D32 -2.88180 -0.00004 0.00000 -0.00367 -0.00368 -2.88548 D33 0.02139 -0.00001 0.00000 -0.00223 -0.00223 0.01916 D34 -3.12202 -0.00002 0.00000 -0.00233 -0.00233 -3.12436 D35 -3.13206 0.00000 0.00000 -0.00155 -0.00155 -3.13361 D36 0.00771 -0.00001 0.00000 -0.00165 -0.00165 0.00606 D37 -0.87632 -0.00004 0.00000 -0.01390 -0.01389 -0.89022 D38 3.11875 -0.00003 0.00000 -0.01555 -0.01555 3.10320 D39 1.26759 -0.00002 0.00000 -0.01490 -0.01490 1.25269 D40 -1.02053 -0.00002 0.00000 -0.01655 -0.01655 -1.03708 D41 -3.07294 -0.00004 0.00000 -0.01462 -0.01461 -3.08755 D42 0.92212 -0.00003 0.00000 -0.01626 -0.01626 0.90586 D43 0.99745 0.00002 0.00000 -0.01656 -0.01657 0.98087 D44 -3.12405 0.00002 0.00000 -0.01547 -0.01547 -3.13952 D45 -1.16001 0.00000 0.00000 -0.01596 -0.01597 -1.17597 D46 -0.06998 0.00009 0.00000 0.01839 0.01840 -0.05157 D47 1.80932 0.00006 0.00000 0.02003 0.02003 1.82935 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.038470 0.001800 NO RMS Displacement 0.007537 0.001200 NO Predicted change in Energy=-4.451156D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.789720 -1.094878 -0.373299 2 6 0 1.611025 -1.542588 0.119677 3 6 0 0.585922 -0.622369 0.607273 4 6 0 0.873410 0.806197 0.536016 5 6 0 2.149739 1.223986 -0.033981 6 6 0 3.068172 0.323919 -0.457066 7 1 0 -1.314290 -0.541899 1.637464 8 1 0 3.560709 -1.782843 -0.720798 9 1 0 1.392196 -2.607477 0.187628 10 6 0 -0.650413 -1.088573 0.975560 11 6 0 -0.086605 1.734034 0.846816 12 1 0 2.337017 2.296675 -0.095319 13 1 0 4.027160 0.631423 -0.867956 14 1 0 0.026603 2.783877 0.602927 15 16 0 -1.903920 -0.175235 -0.786175 16 8 0 -1.407969 1.185653 -0.655688 17 8 0 -3.191488 -0.694013 -0.451852 18 1 0 -0.948171 1.528651 1.471803 19 1 0 -0.894208 -2.143163 0.949104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353806 0.000000 3 C 2.457948 1.461296 0.000000 4 C 2.848365 2.496839 1.458948 0.000000 5 C 2.429370 2.822721 2.503149 1.458924 0.000000 6 C 1.448287 2.437162 2.861790 2.456784 1.353751 7 H 4.603460 3.444201 2.163001 2.795814 4.232206 8 H 1.090173 2.136677 3.458298 3.937549 3.391692 9 H 2.134401 1.089262 2.183307 3.470401 3.911916 10 C 3.695128 2.460237 1.371680 2.470908 3.769343 11 C 4.214815 3.761240 2.462175 1.370804 2.457068 12 H 3.432906 3.913212 3.475742 2.182259 1.090641 13 H 2.180839 3.396977 3.948470 3.456563 2.138073 14 H 4.861334 4.632733 3.451865 2.152388 2.710464 15 S 4.800674 3.878796 2.888069 3.228771 4.353822 16 O 4.785515 4.142319 2.973149 2.601698 3.611824 17 O 5.995140 4.910280 3.923736 4.444087 5.690522 18 H 4.925356 4.220217 2.779881 2.171587 3.457926 19 H 4.052034 2.706443 2.149523 3.463212 4.644326 6 7 8 9 10 6 C 0.000000 7 H 4.933829 0.000000 8 H 2.179586 5.555803 0.000000 9 H 3.437675 3.700500 2.491527 0.000000 10 C 4.227934 1.085220 4.592732 2.664612 0.000000 11 C 3.693393 2.704108 5.303653 4.633583 2.881243 12 H 2.134763 4.938833 4.304778 5.002344 4.640196 13 H 1.087680 6.015388 2.463314 4.306712 5.313815 14 H 4.052915 3.732164 5.924279 5.577097 3.948807 15 S 5.007911 2.521137 5.696565 4.210519 2.347164 16 O 4.562661 2.872587 5.788261 4.789566 2.899477 17 O 6.341889 2.812873 6.844709 5.008037 2.941130 18 H 4.615509 2.109185 6.008618 4.922801 2.680443 19 H 4.874861 1.792862 4.771236 2.454196 1.082726 11 12 13 14 15 11 C 0.000000 12 H 2.660474 0.000000 13 H 4.591215 2.495319 0.000000 14 H 1.083729 2.462300 4.775040 0.000000 15 S 3.100742 4.957133 5.986243 3.796428 0.000000 16 O 2.074667 3.946302 5.467436 2.489262 1.454308 17 O 4.149970 6.295688 7.351109 4.854316 1.427842 18 H 1.084014 3.719972 5.570764 1.811277 2.985825 19 H 3.961734 5.589615 5.934636 5.024286 2.811308 16 17 18 19 16 O 0.000000 17 O 2.599160 0.000000 18 H 2.203470 3.697723 0.000000 19 H 3.730995 3.056175 3.709224 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.717655 -1.139882 -0.450298 2 6 0 1.566340 -1.555293 0.128235 3 6 0 0.584529 -0.605913 0.647956 4 6 0 0.884324 0.815533 0.513256 5 6 0 2.127958 1.197252 -0.147142 6 6 0 3.007541 0.271534 -0.596609 7 1 0 -1.247289 -0.466460 1.789695 8 1 0 3.457322 -1.849180 -0.822139 9 1 0 1.339262 -2.614345 0.243719 10 6 0 -0.632238 -1.042909 1.106232 11 6 0 -0.043359 1.766065 0.852367 12 1 0 2.324050 2.264750 -0.254344 13 1 0 3.942960 0.552487 -1.075259 14 1 0 0.067255 2.806045 0.568332 15 16 0 -1.981059 -0.167764 -0.603733 16 8 0 -1.461568 1.189443 -0.547789 17 8 0 -3.251692 -0.657649 -0.174503 18 1 0 -0.867086 1.592522 1.535334 19 1 0 -0.889942 -2.094279 1.128738 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0089214 0.6917587 0.5925248 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3553507450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000502 0.000012 -0.000227 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.372491612569E-02 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000488447 0.000316060 -0.000188954 2 6 -0.000537791 -0.000091743 0.000235948 3 6 0.000354692 -0.000007000 -0.000286524 4 6 0.000248596 0.000247064 0.000045028 5 6 -0.000486464 0.000284696 0.000230554 6 6 0.000314614 -0.000471164 -0.000147749 7 1 -0.000040909 -0.000024686 -0.000041488 8 1 0.000008179 0.000001191 -0.000006656 9 1 -0.000017433 -0.000005941 -0.000014664 10 6 -0.000321725 -0.000215668 0.000245571 11 6 -0.000046138 -0.000095910 -0.000010842 12 1 -0.000003536 0.000009662 0.000000795 13 1 0.000012583 -0.000005758 0.000012810 14 1 -0.000057363 -0.000005257 -0.000115025 15 16 -0.000007604 0.000003776 0.000027699 16 8 0.000063400 -0.000061715 -0.000056158 17 8 -0.000018870 0.000031740 0.000031697 18 1 0.000068324 0.000041107 0.000111446 19 1 -0.000021003 0.000049545 -0.000073486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537791 RMS 0.000190045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523350 RMS 0.000093910 Search for a saddle point. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02302 0.00099 0.00442 0.00898 0.01180 Eigenvalues --- 0.01239 0.01340 0.01859 0.02048 0.02185 Eigenvalues --- 0.02520 0.02566 0.02831 0.03033 0.03739 Eigenvalues --- 0.04251 0.04900 0.05119 0.06418 0.07037 Eigenvalues --- 0.07395 0.09921 0.10352 0.10454 0.10951 Eigenvalues --- 0.11073 0.11161 0.12412 0.13684 0.15098 Eigenvalues --- 0.15537 0.15596 0.16571 0.25306 0.25591 Eigenvalues --- 0.26184 0.26235 0.26713 0.27095 0.27635 Eigenvalues --- 0.28040 0.29054 0.32169 0.40928 0.42629 Eigenvalues --- 0.47132 0.48848 0.51650 0.53411 0.57386 Eigenvalues --- 0.69069 Eigenvectors required to have negative eigenvalues: R17 R14 D20 D17 D29 1 0.73411 0.39976 0.22825 0.18958 -0.14568 R19 A22 D32 D38 R9 1 -0.14564 -0.13967 -0.11110 -0.10444 -0.10247 RFO step: Lambda0=2.625069548D-07 Lambda=-7.35575570D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00459909 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00001046 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55832 0.00052 0.00000 0.00147 0.00147 2.55980 R2 2.73687 -0.00016 0.00000 -0.00102 -0.00101 2.73585 R3 2.06013 0.00001 0.00000 -0.00002 -0.00002 2.06011 R4 2.76145 -0.00011 0.00000 -0.00082 -0.00082 2.76063 R5 2.05841 0.00001 0.00000 -0.00002 -0.00002 2.05838 R6 2.75701 0.00016 0.00000 0.00090 0.00089 2.75791 R7 2.59210 0.00042 0.00000 0.00085 0.00085 2.59295 R8 2.75697 -0.00015 0.00000 -0.00082 -0.00082 2.75614 R9 2.59045 -0.00003 0.00000 -0.00051 -0.00051 2.58993 R10 2.55822 0.00050 0.00000 0.00139 0.00139 2.55960 R11 2.06101 0.00001 0.00000 0.00000 0.00000 2.06101 R12 2.05542 0.00000 0.00000 -0.00004 -0.00004 2.05538 R13 2.05077 -0.00001 0.00000 -0.00036 -0.00036 2.05041 R14 4.43550 -0.00004 0.00000 0.00308 0.00308 4.43858 R15 2.04606 -0.00004 0.00000 -0.00027 -0.00027 2.04579 R16 2.04795 0.00001 0.00000 0.00020 0.00020 2.04815 R17 3.92055 0.00002 0.00000 0.00454 0.00454 3.92509 R18 2.04849 0.00000 0.00000 -0.00019 -0.00019 2.04830 R19 2.74824 -0.00003 0.00000 -0.00077 -0.00077 2.74748 R20 2.69823 0.00001 0.00000 0.00003 0.00003 2.69826 A1 2.10880 -0.00004 0.00000 -0.00005 -0.00005 2.10876 A2 2.12130 0.00003 0.00000 -0.00037 -0.00037 2.12093 A3 2.05308 0.00001 0.00000 0.00041 0.00041 2.05349 A4 2.12235 -0.00001 0.00000 0.00012 0.00012 2.12247 A5 2.11874 0.00001 0.00000 -0.00045 -0.00045 2.11829 A6 2.04192 -0.00001 0.00000 0.00033 0.00033 2.04226 A7 2.05114 0.00003 0.00000 -0.00012 -0.00012 2.05102 A8 2.10348 -0.00002 0.00000 -0.00060 -0.00060 2.10288 A9 2.12178 -0.00001 0.00000 0.00080 0.00080 2.12257 A10 2.06221 0.00004 0.00000 0.00010 0.00010 2.06231 A11 2.11027 -0.00004 0.00000 0.00004 0.00004 2.11031 A12 2.10300 -0.00001 0.00000 -0.00021 -0.00020 2.10279 A13 2.12378 0.00000 0.00000 0.00010 0.00009 2.12388 A14 2.04188 -0.00001 0.00000 0.00032 0.00032 2.04220 A15 2.11747 0.00000 0.00000 -0.00043 -0.00043 2.11705 A16 2.09765 -0.00003 0.00000 -0.00015 -0.00015 2.09750 A17 2.05819 0.00001 0.00000 0.00044 0.00044 2.05863 A18 2.12735 0.00002 0.00000 -0.00029 -0.00029 2.12705 A19 2.14591 0.00001 0.00000 0.00055 0.00055 2.14646 A20 1.71891 -0.00005 0.00000 -0.00021 -0.00021 1.71870 A21 2.12638 0.00004 0.00000 -0.00030 -0.00030 2.12607 A22 1.50583 -0.00001 0.00000 -0.00029 -0.00029 1.50554 A23 1.94745 -0.00001 0.00000 0.00063 0.00062 1.94808 A24 1.81360 -0.00003 0.00000 -0.00172 -0.00172 1.81188 A25 2.13118 -0.00004 0.00000 -0.00042 -0.00042 2.13076 A26 1.67391 0.00001 0.00000 0.00063 0.00063 1.67454 A27 2.16409 0.00004 0.00000 0.00066 0.00066 2.16475 A28 1.73109 -0.00005 0.00000 -0.00301 -0.00301 1.72808 A29 1.97830 0.00000 0.00000 -0.00001 -0.00001 1.97828 A30 1.43161 0.00005 0.00000 0.00091 0.00091 1.43251 A31 1.68571 0.00001 0.00000 -0.00010 -0.00010 1.68561 A32 1.73601 -0.00002 0.00000 -0.00010 -0.00010 1.73590 A33 2.24785 -0.00001 0.00000 -0.00044 -0.00043 2.24742 A34 2.12883 0.00006 0.00000 0.00024 0.00024 2.12907 D1 -0.01939 -0.00001 0.00000 -0.00129 -0.00129 -0.02068 D2 -3.14073 -0.00001 0.00000 -0.00147 -0.00147 3.14098 D3 3.12282 0.00000 0.00000 -0.00070 -0.00070 3.12211 D4 0.00148 -0.00001 0.00000 -0.00089 -0.00089 0.00059 D5 0.00618 0.00000 0.00000 -0.00252 -0.00252 0.00366 D6 -3.13357 0.00000 0.00000 -0.00259 -0.00259 -3.13615 D7 -3.13601 -0.00001 0.00000 -0.00308 -0.00308 -3.13909 D8 0.00743 -0.00001 0.00000 -0.00315 -0.00315 0.00429 D9 0.00731 0.00001 0.00000 0.00500 0.00500 0.01230 D10 3.02586 0.00000 0.00000 0.00578 0.00578 3.03163 D11 3.12950 0.00001 0.00000 0.00517 0.00517 3.13466 D12 -0.13514 0.00001 0.00000 0.00595 0.00595 -0.12919 D13 0.01679 0.00001 0.00000 -0.00498 -0.00498 0.01181 D14 3.02595 -0.00002 0.00000 -0.00555 -0.00555 3.02040 D15 -3.00039 0.00002 0.00000 -0.00567 -0.00567 -3.00606 D16 0.00877 -0.00002 0.00000 -0.00624 -0.00624 0.00253 D17 2.77043 0.00004 0.00000 0.00255 0.00255 2.77299 D18 -1.92346 0.00000 0.00000 0.00216 0.00216 -1.92130 D19 0.03578 -0.00005 0.00000 -0.00026 -0.00026 0.03551 D20 -0.49926 0.00004 0.00000 0.00330 0.00330 -0.49596 D21 1.09003 0.00000 0.00000 0.00291 0.00290 1.09294 D22 3.04927 -0.00006 0.00000 0.00048 0.00048 3.04975 D23 -0.03032 -0.00003 0.00000 0.00145 0.00145 -0.02888 D24 3.12198 -0.00001 0.00000 0.00243 0.00243 3.12441 D25 -3.04006 0.00001 0.00000 0.00199 0.00200 -3.03807 D26 0.11224 0.00002 0.00000 0.00298 0.00298 0.11522 D27 -2.90854 0.00011 0.00000 0.00738 0.00738 -2.90116 D28 -1.08055 0.00005 0.00000 0.00404 0.00404 -1.07651 D29 0.39163 0.00011 0.00000 0.00558 0.00558 0.39722 D30 0.09753 0.00008 0.00000 0.00682 0.00682 0.10435 D31 1.92552 0.00002 0.00000 0.00348 0.00348 1.92900 D32 -2.88548 0.00008 0.00000 0.00502 0.00502 -2.88045 D33 0.01916 0.00002 0.00000 0.00237 0.00237 0.02153 D34 -3.12436 0.00002 0.00000 0.00244 0.00244 -3.12192 D35 -3.13361 0.00001 0.00000 0.00135 0.00135 -3.13226 D36 0.00606 0.00000 0.00000 0.00142 0.00142 0.00748 D37 -0.89022 0.00003 0.00000 0.00356 0.00356 -0.88666 D38 3.10320 0.00004 0.00000 0.00408 0.00408 3.10728 D39 1.25269 0.00004 0.00000 0.00407 0.00407 1.25676 D40 -1.03708 0.00005 0.00000 0.00459 0.00459 -1.03248 D41 -3.08755 0.00002 0.00000 0.00460 0.00460 -3.08295 D42 0.90586 0.00003 0.00000 0.00512 0.00512 0.91099 D43 0.98087 0.00007 0.00000 0.00322 0.00322 0.98409 D44 -3.13952 0.00003 0.00000 0.00224 0.00224 -3.13728 D45 -1.17597 0.00003 0.00000 0.00259 0.00259 -1.17338 D46 -0.05157 0.00002 0.00000 -0.00434 -0.00434 -0.05591 D47 1.82935 0.00000 0.00000 -0.00473 -0.00473 1.82462 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.017907 0.001800 NO RMS Displacement 0.004598 0.001200 NO Predicted change in Energy=-3.546801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.790075 -1.094100 -0.374590 2 6 0 1.609317 -1.541768 0.115622 3 6 0 0.585931 -0.621974 0.606316 4 6 0 0.873991 0.806995 0.535768 5 6 0 2.151477 1.224530 -0.030699 6 6 0 3.070809 0.323995 -0.453182 7 1 0 -1.313206 -0.542726 1.639757 8 1 0 3.559928 -1.782460 -0.723787 9 1 0 1.388546 -2.606568 0.178268 10 6 0 -0.649595 -1.089174 0.977714 11 6 0 -0.086617 1.734898 0.843328 12 1 0 2.340322 2.297084 -0.089507 13 1 0 4.031680 0.631721 -0.859426 14 1 0 0.025039 2.783609 0.593451 15 16 0 -1.907940 -0.178597 -0.784176 16 8 0 -1.409300 1.181416 -0.659465 17 8 0 -3.195425 -0.693569 -0.443651 18 1 0 -0.947733 1.531838 1.469521 19 1 0 -0.892693 -2.143770 0.950875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354586 0.000000 3 C 2.458319 1.460863 0.000000 4 C 2.848559 2.496781 1.459421 0.000000 5 C 2.429426 2.822720 2.503258 1.458489 0.000000 6 C 1.447750 2.437328 2.862170 2.457096 1.354484 7 H 4.604185 3.444156 2.163561 2.797207 4.232923 8 H 1.090162 2.137153 3.458405 3.937768 3.392063 9 H 2.134829 1.089249 2.183124 3.470589 3.911911 10 C 3.695954 2.459823 1.372128 2.472264 3.770427 11 C 4.214487 3.760623 2.462385 1.370534 2.456310 12 H 3.432736 3.913212 3.476055 2.182077 1.090639 13 H 2.180621 3.397442 3.948840 3.456629 2.138545 14 H 4.859953 4.631106 3.451487 2.151987 2.709617 15 S 4.803878 3.878010 2.889540 3.233076 4.360660 16 O 4.784754 4.138664 2.972434 2.604264 3.616122 17 O 5.999283 4.910985 3.925074 4.446471 5.695523 18 H 4.926205 4.221209 2.781394 2.171628 3.456906 19 H 4.052338 2.705570 2.149631 3.464175 4.644987 6 7 8 9 10 6 C 0.000000 7 H 4.934692 0.000000 8 H 2.179361 5.556142 0.000000 9 H 3.437577 3.700656 2.491537 0.000000 10 C 4.229174 1.085028 4.593020 2.663760 0.000000 11 C 3.693362 2.706730 5.303295 4.633221 2.882774 12 H 2.135170 4.939953 4.304931 5.002338 4.641692 13 H 1.087659 6.016065 2.463578 4.306911 5.315157 14 H 4.052389 3.734991 5.922798 5.575440 3.949840 15 S 5.014987 2.522250 5.698562 4.205730 2.348795 16 O 4.566082 2.875469 5.786357 4.783155 2.900532 17 O 6.348324 2.811777 6.848281 5.005911 2.942454 18 H 4.615664 2.113378 6.009507 4.924626 2.683368 19 H 4.875510 1.792967 4.770836 2.452582 1.082585 11 12 13 14 15 11 C 0.000000 12 H 2.660125 0.000000 13 H 4.590941 2.495376 0.000000 14 H 1.083836 2.462452 4.774373 0.000000 15 S 3.102813 4.965812 5.995112 3.795909 0.000000 16 O 2.077070 3.953382 5.472332 2.488805 1.453902 17 O 4.149513 6.301898 7.359369 4.851570 1.427855 18 H 1.083915 3.718531 5.570346 1.811274 2.987764 19 H 3.963003 5.590704 5.935486 5.024843 2.811233 16 17 18 19 16 O 0.000000 17 O 2.598535 0.000000 18 H 2.206450 3.696591 0.000000 19 H 3.730542 3.057835 3.712428 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.717898 -1.141143 -0.450904 2 6 0 1.563675 -1.555420 0.124462 3 6 0 0.584406 -0.605412 0.646610 4 6 0 0.886240 0.816152 0.512588 5 6 0 2.131931 1.196468 -0.143768 6 6 0 3.011785 0.269411 -0.592153 7 1 0 -1.246589 -0.465248 1.790642 8 1 0 3.455833 -1.851608 -0.823923 9 1 0 1.333271 -2.614294 0.234755 10 6 0 -0.632018 -1.042118 1.107408 11 6 0 -0.041497 1.767571 0.847953 12 1 0 2.330809 2.263690 -0.248537 13 1 0 3.949875 0.549769 -1.065850 14 1 0 0.068316 2.806122 0.558036 15 16 0 -1.984031 -0.168540 -0.603077 16 8 0 -1.460959 1.187081 -0.552897 17 8 0 -3.254829 -0.653180 -0.168374 18 1 0 -0.865174 1.597226 1.531627 19 1 0 -0.890060 -2.093270 1.129457 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112409 0.6908051 0.5917790 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3037895021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000384 -0.000053 0.000348 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.372671197232E-02 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290661 -0.000192780 0.000105378 2 6 0.000346249 0.000041850 -0.000129470 3 6 -0.000257942 0.000046562 0.000080539 4 6 -0.000043702 -0.000169684 -0.000020769 5 6 0.000296374 -0.000170261 -0.000143597 6 6 -0.000178162 0.000276554 0.000106169 7 1 -0.000005623 0.000002933 -0.000001552 8 1 -0.000006498 -0.000000897 0.000006107 9 1 0.000018676 0.000002238 0.000022690 10 6 0.000223526 0.000107489 -0.000066775 11 6 -0.000133009 0.000073804 0.000014571 12 1 0.000001540 -0.000006315 -0.000006198 13 1 -0.000013380 0.000005305 -0.000019253 14 1 -0.000000770 0.000010756 0.000052306 15 16 -0.000032939 -0.000092304 0.000060040 16 8 0.000103540 0.000073106 -0.000000204 17 8 0.000014441 0.000013579 0.000006981 18 1 -0.000010176 -0.000035001 -0.000027967 19 1 -0.000031484 0.000013065 -0.000038996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346249 RMS 0.000115679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313533 RMS 0.000056355 Search for a saddle point. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02448 0.00172 0.00469 0.00949 0.01191 Eigenvalues --- 0.01301 0.01331 0.01876 0.02059 0.02166 Eigenvalues --- 0.02506 0.02558 0.02830 0.03033 0.03740 Eigenvalues --- 0.04249 0.04903 0.05122 0.06417 0.07037 Eigenvalues --- 0.07379 0.09996 0.10376 0.10466 0.10952 Eigenvalues --- 0.11075 0.11164 0.12440 0.13686 0.15099 Eigenvalues --- 0.15537 0.15591 0.16574 0.25306 0.25592 Eigenvalues --- 0.26201 0.26236 0.26763 0.27101 0.27651 Eigenvalues --- 0.28040 0.29550 0.32381 0.40995 0.42866 Eigenvalues --- 0.47135 0.48861 0.51775 0.53504 0.57387 Eigenvalues --- 0.69367 Eigenvectors required to have negative eigenvalues: R17 R14 D20 D17 D29 1 0.73429 0.40358 0.21982 0.18239 -0.16164 R19 A22 D32 R9 D38 1 -0.14736 -0.14356 -0.12862 -0.10458 -0.09852 RFO step: Lambda0=5.405648485D-08 Lambda=-2.19145544D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00181119 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55980 -0.00031 0.00000 -0.00060 -0.00060 2.55920 R2 2.73585 0.00010 0.00000 0.00046 0.00046 2.73631 R3 2.06011 -0.00001 0.00000 0.00000 0.00000 2.06010 R4 2.76063 0.00009 0.00000 0.00044 0.00044 2.76107 R5 2.05838 0.00000 0.00000 0.00001 0.00001 2.05840 R6 2.75791 -0.00009 0.00000 0.00001 0.00001 2.75792 R7 2.59295 -0.00022 0.00000 -0.00052 -0.00052 2.59242 R8 2.75614 0.00010 0.00000 0.00041 0.00041 2.75655 R9 2.58993 0.00011 0.00000 0.00002 0.00002 2.58995 R10 2.55960 -0.00029 0.00000 -0.00056 -0.00056 2.55904 R11 2.06101 -0.00001 0.00000 0.00000 0.00000 2.06101 R12 2.05538 0.00000 0.00000 0.00002 0.00002 2.05540 R13 2.05041 0.00000 0.00000 0.00004 0.00004 2.05044 R14 4.43858 -0.00006 0.00000 0.00077 0.00077 4.43935 R15 2.04579 0.00000 0.00000 0.00002 0.00002 2.04581 R16 2.04815 0.00000 0.00000 -0.00013 -0.00013 2.04802 R17 3.92509 -0.00007 0.00000 0.00147 0.00147 3.92656 R18 2.04830 0.00000 0.00000 0.00001 0.00001 2.04831 R19 2.74748 0.00005 0.00000 0.00021 0.00021 2.74768 R20 2.69826 -0.00002 0.00000 0.00000 0.00000 2.69825 A1 2.10876 0.00002 0.00000 0.00003 0.00003 2.10878 A2 2.12093 -0.00002 0.00000 0.00016 0.00016 2.12109 A3 2.05349 0.00000 0.00000 -0.00018 -0.00018 2.05331 A4 2.12247 0.00001 0.00000 0.00002 0.00002 2.12249 A5 2.11829 -0.00001 0.00000 0.00015 0.00015 2.11844 A6 2.04226 0.00000 0.00000 -0.00017 -0.00017 2.04209 A7 2.05102 -0.00002 0.00000 -0.00005 -0.00005 2.05097 A8 2.10288 0.00002 0.00000 0.00011 0.00011 2.10299 A9 2.12257 0.00000 0.00000 -0.00001 -0.00001 2.12256 A10 2.06231 -0.00003 0.00000 -0.00007 -0.00007 2.06224 A11 2.11031 -0.00001 0.00000 -0.00012 -0.00013 2.11018 A12 2.10279 0.00004 0.00000 0.00020 0.00020 2.10299 A13 2.12388 0.00000 0.00000 -0.00001 -0.00001 2.12387 A14 2.04220 0.00001 0.00000 -0.00018 -0.00018 2.04202 A15 2.11705 0.00000 0.00000 0.00019 0.00019 2.11724 A16 2.09750 0.00002 0.00000 0.00010 0.00010 2.09760 A17 2.05863 -0.00001 0.00000 -0.00020 -0.00020 2.05842 A18 2.12705 -0.00002 0.00000 0.00011 0.00011 2.12716 A19 2.14646 0.00001 0.00000 0.00024 0.00024 2.14670 A20 1.71870 0.00004 0.00000 0.00016 0.00016 1.71886 A21 2.12607 0.00000 0.00000 0.00018 0.00018 2.12625 A22 1.50554 -0.00002 0.00000 -0.00113 -0.00113 1.50441 A23 1.94808 0.00000 0.00000 0.00006 0.00006 1.94814 A24 1.81188 -0.00004 0.00000 -0.00039 -0.00039 1.81149 A25 2.13076 0.00002 0.00000 0.00051 0.00052 2.13127 A26 1.67454 -0.00002 0.00000 -0.00176 -0.00176 1.67278 A27 2.16475 -0.00003 0.00000 -0.00035 -0.00035 2.16439 A28 1.72808 0.00001 0.00000 0.00174 0.00174 1.72982 A29 1.97828 0.00000 0.00000 -0.00012 -0.00012 1.97816 A30 1.43251 0.00001 0.00000 -0.00019 -0.00019 1.43232 A31 1.68561 0.00000 0.00000 0.00036 0.00035 1.68596 A32 1.73590 0.00002 0.00000 -0.00038 -0.00038 1.73552 A33 2.24742 -0.00002 0.00000 -0.00039 -0.00039 2.24703 A34 2.12907 -0.00004 0.00000 -0.00102 -0.00102 2.12805 D1 -0.02068 0.00001 0.00000 0.00065 0.00065 -0.02002 D2 3.14098 0.00001 0.00000 0.00084 0.00084 -3.14136 D3 3.12211 0.00001 0.00000 0.00041 0.00041 3.12252 D4 0.00059 0.00001 0.00000 0.00059 0.00059 0.00118 D5 0.00366 0.00001 0.00000 0.00083 0.00083 0.00449 D6 -3.13615 0.00001 0.00000 0.00096 0.00096 -3.13519 D7 -3.13909 0.00001 0.00000 0.00107 0.00107 -3.13802 D8 0.00429 0.00001 0.00000 0.00120 0.00120 0.00549 D9 0.01230 -0.00002 0.00000 -0.00175 -0.00175 0.01056 D10 3.03163 0.00000 0.00000 -0.00124 -0.00125 3.03039 D11 3.13466 -0.00002 0.00000 -0.00192 -0.00192 3.13274 D12 -0.12919 -0.00001 0.00000 -0.00142 -0.00142 -0.13061 D13 0.01181 0.00001 0.00000 0.00140 0.00140 0.01321 D14 3.02040 0.00002 0.00000 0.00145 0.00145 3.02185 D15 -3.00606 0.00000 0.00000 0.00088 0.00088 -3.00518 D16 0.00253 0.00001 0.00000 0.00093 0.00093 0.00347 D17 2.77299 -0.00001 0.00000 0.00017 0.00017 2.77316 D18 -1.92130 0.00000 0.00000 -0.00105 -0.00105 -1.92235 D19 0.03551 -0.00003 0.00000 -0.00134 -0.00134 0.03417 D20 -0.49596 0.00000 0.00000 0.00069 0.00069 -0.49527 D21 1.09294 0.00001 0.00000 -0.00053 -0.00053 1.09240 D22 3.04975 -0.00002 0.00000 -0.00082 -0.00082 3.04893 D23 -0.02888 0.00000 0.00000 0.00000 0.00000 -0.02888 D24 3.12441 0.00000 0.00000 -0.00055 -0.00055 3.12386 D25 -3.03807 0.00000 0.00000 -0.00003 -0.00003 -3.03809 D26 0.11522 -0.00001 0.00000 -0.00058 -0.00058 0.11464 D27 -2.90116 -0.00004 0.00000 -0.00330 -0.00330 -2.90447 D28 -1.07651 -0.00003 0.00000 -0.00224 -0.00224 -1.07875 D29 0.39722 -0.00004 0.00000 -0.00367 -0.00367 0.39355 D30 0.10435 -0.00003 0.00000 -0.00327 -0.00327 0.10108 D31 1.92900 -0.00003 0.00000 -0.00221 -0.00221 1.92679 D32 -2.88045 -0.00003 0.00000 -0.00364 -0.00364 -2.88409 D33 0.02153 -0.00001 0.00000 -0.00114 -0.00114 0.02039 D34 -3.12192 -0.00001 0.00000 -0.00128 -0.00128 -3.12320 D35 -3.13226 0.00000 0.00000 -0.00056 -0.00056 -3.13282 D36 0.00748 -0.00001 0.00000 -0.00070 -0.00070 0.00678 D37 -0.88666 -0.00002 0.00000 0.00311 0.00311 -0.88354 D38 3.10728 0.00000 0.00000 0.00352 0.00352 3.11080 D39 1.25676 -0.00001 0.00000 0.00320 0.00320 1.25996 D40 -1.03248 0.00000 0.00000 0.00361 0.00361 -1.02887 D41 -3.08295 -0.00002 0.00000 0.00299 0.00299 -3.07996 D42 0.91099 0.00000 0.00000 0.00340 0.00340 0.91439 D43 0.98409 0.00000 0.00000 0.00532 0.00532 0.98941 D44 -3.13728 0.00003 0.00000 0.00580 0.00580 -3.13147 D45 -1.17338 0.00003 0.00000 0.00551 0.00551 -1.16787 D46 -0.05591 -0.00004 0.00000 -0.00485 -0.00485 -0.06076 D47 1.82462 -0.00003 0.00000 -0.00519 -0.00519 1.81943 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.007341 0.001800 NO RMS Displacement 0.001812 0.001200 NO Predicted change in Energy=-1.068713D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.790182 -1.094169 -0.374200 2 6 0 1.610154 -1.542016 0.116735 3 6 0 0.585936 -0.622254 0.606445 4 6 0 0.873779 0.806768 0.535928 5 6 0 2.151162 1.224499 -0.031180 6 6 0 3.070151 0.324251 -0.454070 7 1 0 -1.313825 -0.543051 1.638537 8 1 0 3.560478 -1.782241 -0.722982 9 1 0 1.390179 -2.606885 0.181104 10 6 0 -0.649413 -1.089538 0.977298 11 6 0 -0.086908 1.734389 0.844130 12 1 0 2.339511 2.297117 -0.090393 13 1 0 4.030387 0.631991 -0.861836 14 1 0 0.025189 2.783700 0.597289 15 16 0 -1.907916 -0.178243 -0.784654 16 8 0 -1.406371 1.181061 -0.662618 17 8 0 -3.196053 -0.689685 -0.441287 18 1 0 -0.949261 1.529756 1.468114 19 1 0 -0.892754 -2.144073 0.949776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354271 0.000000 3 C 2.458265 1.461096 0.000000 4 C 2.848596 2.496950 1.459428 0.000000 5 C 2.429451 2.822795 2.503396 1.458704 0.000000 6 C 1.447992 2.437286 2.862148 2.457025 1.354187 7 H 4.604097 3.444338 2.163464 2.797028 4.233003 8 H 1.090160 2.136960 3.458446 3.937789 3.391939 9 H 2.134638 1.089256 2.183228 3.470677 3.911989 10 C 3.695589 2.459867 1.371851 2.472023 3.770280 11 C 4.214584 3.760845 2.462312 1.370543 2.456647 12 H 3.432852 3.913286 3.476109 2.182152 1.090638 13 H 2.180718 3.397269 3.948826 3.456656 2.138351 14 H 4.860745 4.631940 3.451817 2.152238 2.710321 15 S 4.804115 3.879330 2.889914 3.232958 4.360221 16 O 4.782354 4.137870 2.971827 2.603016 3.613397 17 O 6.000259 4.912991 3.925013 4.444980 5.694295 18 H 4.925701 4.220499 2.780369 2.171441 3.457410 19 H 4.052064 2.705731 2.149496 3.464011 4.644887 6 7 8 9 10 6 C 0.000000 7 H 4.934619 0.000000 8 H 2.179460 5.556185 0.000000 9 H 3.437632 3.700697 2.491507 0.000000 10 C 4.228803 1.085048 4.592818 2.663870 0.000000 11 C 3.693351 2.706130 5.303391 4.633363 2.882484 12 H 2.135016 4.939900 4.304892 5.002417 4.641451 13 H 1.087672 6.016078 2.463456 4.306825 5.314754 14 H 4.052905 3.734223 5.923614 5.576272 3.949869 15 S 5.014274 2.521485 5.699119 4.208138 2.349205 16 O 4.562550 2.876881 5.783978 4.783419 2.901367 17 O 6.347719 2.808906 6.850091 5.009646 2.942387 18 H 4.615594 2.111511 6.008991 4.923533 2.681700 19 H 4.875246 1.793033 4.770778 2.452924 1.082597 11 12 13 14 15 11 C 0.000000 12 H 2.660359 0.000000 13 H 4.591049 2.495362 0.000000 14 H 1.083766 2.462876 4.774988 0.000000 15 S 3.102769 4.964882 5.993821 3.797337 0.000000 16 O 2.077846 3.950273 5.468044 2.491020 1.454012 17 O 4.146711 6.299728 7.358337 4.849684 1.427854 18 H 1.083920 3.719383 5.570597 1.811149 2.985171 19 H 3.962703 5.590497 5.935132 5.024919 2.811279 16 17 18 19 16 O 0.000000 17 O 2.598391 0.000000 18 H 2.206933 3.690502 0.000000 19 H 3.730970 3.058674 3.710645 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718373 -1.139889 -0.451286 2 6 0 1.565060 -1.555352 0.124309 3 6 0 0.584467 -0.606288 0.646341 4 6 0 0.885494 0.815583 0.513692 5 6 0 2.130926 1.197207 -0.142876 6 6 0 3.010835 0.271216 -0.592455 7 1 0 -1.247363 -0.468030 1.789083 8 1 0 3.457102 -1.849405 -0.824537 9 1 0 1.335996 -2.614452 0.235283 10 6 0 -0.631659 -1.044037 1.106109 11 6 0 -0.042709 1.766039 0.850530 12 1 0 2.328841 2.264669 -0.247025 13 1 0 3.948109 0.552383 -1.067316 14 1 0 0.067317 2.805589 0.564561 15 16 0 -1.984088 -0.168735 -0.603729 16 8 0 -1.458865 1.186228 -0.555089 17 8 0 -3.255140 -0.650688 -0.166786 18 1 0 -0.867745 1.593095 1.531917 19 1 0 -0.889541 -2.095273 1.126505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113970 0.6908321 0.5919331 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3139437969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000361 0.000035 -0.000097 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.372770328340E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022829 -0.000015809 0.000004394 2 6 0.000027733 -0.000001271 -0.000008394 3 6 -0.000038500 0.000011687 0.000010578 4 6 -0.000036872 0.000019296 0.000022999 5 6 0.000023233 -0.000010942 -0.000012265 6 6 -0.000009819 0.000025642 0.000008730 7 1 0.000004087 -0.000007958 0.000024969 8 1 0.000001577 -0.000000895 0.000004161 9 1 0.000002468 0.000000144 0.000003851 10 6 0.000046149 0.000011627 -0.000020299 11 6 0.000040533 -0.000041719 0.000014037 12 1 -0.000000751 0.000000024 -0.000003470 13 1 -0.000001676 0.000000620 -0.000001544 14 1 -0.000004274 -0.000004069 -0.000018011 15 16 0.000043443 0.000084882 -0.000023508 16 8 -0.000058729 -0.000089835 -0.000012397 17 8 -0.000008739 0.000005083 0.000001122 18 1 0.000009509 0.000005914 0.000010080 19 1 -0.000016543 0.000007576 -0.000005033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089835 RMS 0.000025356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097420 RMS 0.000013487 Search for a saddle point. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02433 0.00276 0.00625 0.00974 0.01191 Eigenvalues --- 0.01285 0.01374 0.01899 0.02086 0.02153 Eigenvalues --- 0.02493 0.02552 0.02830 0.03034 0.03736 Eigenvalues --- 0.04228 0.04902 0.05115 0.06416 0.07032 Eigenvalues --- 0.07344 0.10065 0.10383 0.10443 0.10952 Eigenvalues --- 0.11077 0.11168 0.12448 0.13687 0.15099 Eigenvalues --- 0.15537 0.15587 0.16578 0.25307 0.25592 Eigenvalues --- 0.26211 0.26237 0.26810 0.27105 0.27663 Eigenvalues --- 0.28040 0.30094 0.32736 0.41048 0.43218 Eigenvalues --- 0.47138 0.48879 0.51968 0.53564 0.57387 Eigenvalues --- 0.69784 Eigenvectors required to have negative eigenvalues: R17 R14 D20 D17 D29 1 0.74026 0.40439 0.22281 0.17673 -0.16941 R19 A22 D32 R9 A30 1 -0.14565 -0.13828 -0.12758 -0.10272 -0.09740 RFO step: Lambda0=5.405334369D-08 Lambda=-2.30859281D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067733 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55920 -0.00002 0.00000 -0.00008 -0.00008 2.55912 R2 2.73631 0.00001 0.00000 0.00005 0.00005 2.73636 R3 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 0.00001 0.00000 0.00006 0.00006 2.76113 R5 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75792 -0.00002 0.00000 -0.00019 -0.00019 2.75773 R7 2.59242 -0.00003 0.00000 -0.00003 -0.00003 2.59239 R8 2.75655 0.00001 0.00000 0.00005 0.00005 2.75660 R9 2.58995 -0.00005 0.00000 -0.00002 -0.00002 2.58993 R10 2.55904 -0.00002 0.00000 -0.00008 -0.00008 2.55897 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 -0.00001 -0.00001 2.05540 R13 2.05044 0.00001 0.00000 0.00001 0.00001 2.05045 R14 4.43935 0.00002 0.00000 -0.00035 -0.00035 4.43901 R15 2.04581 0.00000 0.00000 0.00004 0.00004 2.04585 R16 2.04802 0.00000 0.00000 0.00004 0.00004 2.04806 R17 3.92656 0.00002 0.00000 -0.00087 -0.00087 3.92569 R18 2.04831 0.00000 0.00000 -0.00001 -0.00001 2.04830 R19 2.74768 -0.00010 0.00000 -0.00025 -0.00025 2.74743 R20 2.69825 0.00001 0.00000 0.00004 0.00004 2.69829 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00001 0.00001 2.12110 A3 2.05331 0.00000 0.00000 -0.00001 -0.00001 2.05330 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11844 0.00000 0.00000 0.00002 0.00002 2.11846 A6 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04207 A7 2.05097 0.00000 0.00000 -0.00001 -0.00001 2.05096 A8 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A9 2.12256 0.00000 0.00000 0.00000 0.00000 2.12257 A10 2.06224 0.00000 0.00000 0.00003 0.00003 2.06227 A11 2.11018 -0.00001 0.00000 -0.00002 -0.00002 2.11016 A12 2.10299 0.00000 0.00000 -0.00002 -0.00002 2.10297 A13 2.12387 0.00000 0.00000 -0.00001 -0.00001 2.12386 A14 2.04202 0.00000 0.00000 -0.00001 -0.00001 2.04201 A15 2.11724 0.00000 0.00000 0.00001 0.00001 2.11725 A16 2.09760 0.00000 0.00000 -0.00002 -0.00002 2.09758 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12716 0.00000 0.00000 0.00002 0.00002 2.12718 A19 2.14670 0.00000 0.00000 0.00011 0.00011 2.14681 A20 1.71886 0.00000 0.00000 0.00027 0.00027 1.71913 A21 2.12625 0.00001 0.00000 -0.00009 -0.00009 2.12616 A22 1.50441 0.00001 0.00000 0.00040 0.00040 1.50480 A23 1.94814 -0.00001 0.00000 -0.00028 -0.00028 1.94786 A24 1.81149 -0.00001 0.00000 0.00005 0.00005 1.81155 A25 2.13127 -0.00001 0.00000 -0.00008 -0.00008 2.13119 A26 1.67278 0.00000 0.00000 0.00034 0.00034 1.67312 A27 2.16439 0.00000 0.00000 -0.00001 -0.00001 2.16438 A28 1.72982 -0.00001 0.00000 -0.00110 -0.00110 1.72872 A29 1.97816 0.00000 0.00000 0.00009 0.00009 1.97825 A30 1.43232 0.00001 0.00000 0.00079 0.00079 1.43311 A31 1.68596 -0.00001 0.00000 0.00004 0.00004 1.68601 A32 1.73552 0.00000 0.00000 0.00004 0.00004 1.73557 A33 2.24703 -0.00001 0.00000 -0.00011 -0.00011 2.24692 A34 2.12805 0.00001 0.00000 0.00009 0.00009 2.12814 D1 -0.02002 0.00000 0.00000 -0.00011 -0.00011 -0.02014 D2 -3.14136 0.00000 0.00000 -0.00003 -0.00003 -3.14139 D3 3.12252 0.00000 0.00000 -0.00017 -0.00017 3.12235 D4 0.00118 0.00000 0.00000 -0.00008 -0.00008 0.00110 D5 0.00449 0.00000 0.00000 0.00030 0.00030 0.00478 D6 -3.13519 0.00000 0.00000 0.00032 0.00032 -3.13487 D7 -3.13802 0.00000 0.00000 0.00035 0.00035 -3.13767 D8 0.00549 0.00000 0.00000 0.00037 0.00037 0.00586 D9 0.01056 0.00000 0.00000 -0.00047 -0.00047 0.01009 D10 3.03039 0.00000 0.00000 -0.00054 -0.00054 3.02985 D11 3.13274 0.00000 0.00000 -0.00055 -0.00055 3.13220 D12 -0.13061 -0.00001 0.00000 -0.00062 -0.00062 -0.13122 D13 0.01321 0.00001 0.00000 0.00085 0.00085 0.01406 D14 3.02185 0.00000 0.00000 0.00076 0.00076 3.02261 D15 -3.00518 0.00001 0.00000 0.00092 0.00092 -3.00426 D16 0.00347 0.00000 0.00000 0.00083 0.00083 0.00430 D17 2.77316 -0.00001 0.00000 -0.00137 -0.00137 2.77179 D18 -1.92235 0.00000 0.00000 -0.00070 -0.00070 -1.92305 D19 0.03417 -0.00001 0.00000 -0.00047 -0.00047 0.03370 D20 -0.49527 -0.00002 0.00000 -0.00144 -0.00144 -0.49671 D21 1.09240 0.00000 0.00000 -0.00077 -0.00077 1.09163 D22 3.04893 -0.00001 0.00000 -0.00055 -0.00055 3.04838 D23 -0.02888 -0.00001 0.00000 -0.00070 -0.00070 -0.02958 D24 3.12386 0.00000 0.00000 -0.00062 -0.00062 3.12324 D25 -3.03809 0.00000 0.00000 -0.00062 -0.00062 -3.03871 D26 0.11464 0.00000 0.00000 -0.00053 -0.00053 0.11411 D27 -2.90447 0.00001 0.00000 0.00092 0.00092 -2.90355 D28 -1.07875 0.00000 0.00000 -0.00020 -0.00020 -1.07896 D29 0.39355 0.00001 0.00000 0.00098 0.00098 0.39453 D30 0.10108 0.00001 0.00000 0.00083 0.00083 0.10191 D31 1.92679 -0.00001 0.00000 -0.00029 -0.00029 1.92650 D32 -2.88409 0.00001 0.00000 0.00089 0.00089 -2.88320 D33 0.02039 0.00000 0.00000 0.00013 0.00013 0.02052 D34 -3.12320 0.00000 0.00000 0.00010 0.00010 -3.12309 D35 -3.13282 0.00000 0.00000 0.00003 0.00003 -3.13279 D36 0.00678 0.00000 0.00000 0.00001 0.00001 0.00679 D37 -0.88354 -0.00001 0.00000 -0.00031 -0.00031 -0.88386 D38 3.11080 0.00001 0.00000 -0.00023 -0.00023 3.11058 D39 1.25996 -0.00001 0.00000 -0.00015 -0.00015 1.25982 D40 -1.02887 0.00000 0.00000 -0.00006 -0.00006 -1.02893 D41 -3.07996 -0.00001 0.00000 -0.00034 -0.00034 -3.08031 D42 0.91439 0.00000 0.00000 -0.00026 -0.00026 0.91413 D43 0.98941 0.00000 0.00000 -0.00083 -0.00083 0.98859 D44 -3.13147 0.00000 0.00000 -0.00108 -0.00108 -3.13255 D45 -1.16787 0.00000 0.00000 -0.00081 -0.00081 -1.16868 D46 -0.06076 0.00001 0.00000 0.00078 0.00078 -0.05998 D47 1.81943 0.00000 0.00000 0.00084 0.00084 1.82027 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002377 0.001800 NO RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-8.840260D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.790402 -1.094236 -0.373756 2 6 0 1.610432 -1.542101 0.117187 3 6 0 0.585938 -0.622318 0.606383 4 6 0 0.873743 0.806608 0.535859 5 6 0 2.150914 1.224420 -0.031733 6 6 0 3.070050 0.324237 -0.454311 7 1 0 -1.313872 -0.543760 1.638538 8 1 0 3.560952 -1.782298 -0.722006 9 1 0 1.390677 -2.606984 0.182051 10 6 0 -0.649563 -1.089607 0.976662 11 6 0 -0.086853 1.734184 0.844420 12 1 0 2.338966 2.297062 -0.091473 13 1 0 4.030158 0.632007 -0.862345 14 1 0 0.024861 2.783376 0.596822 15 16 0 -1.907919 -0.177391 -0.784674 16 8 0 -1.406763 1.181825 -0.661658 17 8 0 -3.196058 -0.689228 -0.441827 18 1 0 -0.948538 1.529725 1.469372 19 1 0 -0.892920 -2.144145 0.948625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354229 0.000000 3 C 2.458259 1.461130 0.000000 4 C 2.848541 2.496884 1.459326 0.000000 5 C 2.429422 2.822753 2.503354 1.458730 0.000000 6 C 1.448019 2.437275 2.862140 2.457006 1.354146 7 H 4.604065 3.444234 2.163515 2.797330 4.233321 8 H 1.090163 2.136930 3.458451 3.937734 3.391907 9 H 2.134609 1.089255 2.183246 3.470592 3.911946 10 C 3.695539 2.459883 1.371834 2.471922 3.770179 11 C 4.214559 3.760809 2.462196 1.370530 2.456645 12 H 3.432839 3.913243 3.476045 2.182173 1.090639 13 H 2.180741 3.397250 3.948816 3.456648 2.138324 14 H 4.860671 4.631829 3.451616 2.152192 2.710264 15 S 4.804548 3.880024 2.890039 3.232601 4.359601 16 O 4.783255 4.138820 2.972157 2.602988 3.613265 17 O 6.000530 4.913474 3.925139 4.444848 5.693885 18 H 4.925644 4.220526 2.780406 2.171418 3.457330 19 H 4.051896 2.705645 2.149444 3.463873 4.644702 6 7 8 9 10 6 C 0.000000 7 H 4.934795 0.000000 8 H 2.179480 5.556083 0.000000 9 H 3.437631 3.700383 2.491490 0.000000 10 C 4.228730 1.085051 4.592792 2.663911 0.000000 11 C 3.693330 2.706515 5.303378 4.633311 2.882347 12 H 2.134988 4.940287 4.304881 5.002373 4.641309 13 H 1.087669 6.016270 2.463476 4.306819 5.314668 14 H 4.052829 3.734597 5.923566 5.576153 3.949573 15 S 5.014075 2.521721 5.699843 4.209302 2.349022 16 O 4.562926 2.877008 5.785141 4.784620 2.901181 17 O 6.347548 2.809218 6.850583 5.010504 2.942287 18 H 4.615496 2.112209 6.008922 4.923565 2.681986 19 H 4.875066 1.792878 4.770632 2.452891 1.082617 11 12 13 14 15 11 C 0.000000 12 H 2.660325 0.000000 13 H 4.591037 2.495352 0.000000 14 H 1.083785 2.462791 4.774931 0.000000 15 S 3.102313 4.963817 5.993490 3.796092 0.000000 16 O 2.077386 3.949601 5.468335 2.489635 1.453877 17 O 4.146626 6.298981 7.358036 4.848927 1.427873 18 H 1.083914 3.719238 5.570478 1.811212 2.985864 19 H 3.962579 5.590278 5.934925 5.024595 2.811169 16 17 18 19 16 O 0.000000 17 O 2.598219 0.000000 18 H 2.207327 3.691582 0.000000 19 H 3.730834 3.058526 3.711009 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718926 -1.139378 -0.451116 2 6 0 1.565792 -1.555249 0.124444 3 6 0 0.584664 -0.606513 0.646161 4 6 0 0.885285 0.815361 0.513740 5 6 0 2.130362 1.197482 -0.143269 6 6 0 3.010663 0.271861 -0.592724 7 1 0 -1.247227 -0.469555 1.789058 8 1 0 3.458113 -1.848619 -0.823989 9 1 0 1.337250 -2.614428 0.235727 10 6 0 -0.631526 -1.044669 1.105324 11 6 0 -0.043040 1.765488 0.851114 12 1 0 2.327674 2.265023 -0.247753 13 1 0 3.947710 0.553371 -1.067822 14 1 0 0.066283 2.804979 0.564586 15 16 0 -1.984026 -0.168490 -0.603758 16 8 0 -1.459476 1.186545 -0.553902 17 8 0 -3.254982 -0.651251 -0.167370 18 1 0 -0.867287 1.592414 1.533412 19 1 0 -0.889188 -2.095992 1.125039 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115322 0.6908313 0.5919136 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3161775576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000152 -0.000006 -0.000084 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.372775958709E-02 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028591 0.000018180 -0.000012433 2 6 -0.000034003 -0.000004910 0.000007483 3 6 0.000028029 -0.000013431 -0.000011013 4 6 0.000036295 0.000014602 0.000000317 5 6 -0.000029965 0.000017883 0.000012787 6 6 0.000017573 -0.000029883 -0.000008901 7 1 -0.000001778 0.000015050 -0.000003990 8 1 0.000001121 0.000000739 0.000000839 9 1 -0.000000169 -0.000000571 0.000002187 10 6 -0.000013863 -0.000034154 0.000015045 11 6 -0.000030241 0.000019463 -0.000016986 12 1 -0.000001498 0.000000447 -0.000000732 13 1 0.000000415 -0.000000831 -0.000001580 14 1 0.000003147 0.000002605 0.000009266 15 16 -0.000019839 -0.000066758 -0.000002366 16 8 0.000034403 0.000058681 0.000019329 17 8 -0.000002737 -0.000002672 0.000000013 18 1 -0.000001554 -0.000000668 -0.000000817 19 1 -0.000013928 0.000006227 -0.000008448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066758 RMS 0.000019433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066673 RMS 0.000010344 Search for a saddle point. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03111 0.00277 0.00589 0.01042 0.01201 Eigenvalues --- 0.01278 0.01614 0.01948 0.02118 0.02176 Eigenvalues --- 0.02501 0.02549 0.02834 0.03035 0.03741 Eigenvalues --- 0.04263 0.04906 0.05131 0.06412 0.07013 Eigenvalues --- 0.07236 0.10127 0.10391 0.10457 0.10953 Eigenvalues --- 0.11078 0.11170 0.12445 0.13683 0.15099 Eigenvalues --- 0.15536 0.15585 0.16579 0.25305 0.25592 Eigenvalues --- 0.26215 0.26238 0.26850 0.27108 0.27668 Eigenvalues --- 0.28040 0.30367 0.33280 0.41114 0.43395 Eigenvalues --- 0.47142 0.48890 0.52060 0.53617 0.57387 Eigenvalues --- 0.70056 Eigenvectors required to have negative eigenvalues: R17 R14 D20 D17 D29 1 0.73531 0.38725 0.23425 0.18953 -0.18365 R19 D32 A22 A30 R9 1 -0.15672 -0.13616 -0.12216 -0.11868 -0.10760 RFO step: Lambda0=2.409338350D-08 Lambda=-5.98021015D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021093 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55912 0.00003 0.00000 0.00005 0.00005 2.55918 R2 2.73636 -0.00001 0.00000 -0.00003 -0.00003 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76113 -0.00001 0.00000 -0.00004 -0.00004 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75773 0.00003 0.00000 0.00013 0.00013 2.75785 R7 2.59239 0.00003 0.00000 0.00001 0.00001 2.59240 R8 2.75660 -0.00001 0.00000 -0.00003 -0.00003 2.75657 R9 2.58993 0.00003 0.00000 -0.00001 -0.00001 2.58992 R10 2.55897 0.00003 0.00000 0.00005 0.00005 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05045 0.00001 0.00000 0.00002 0.00002 2.05047 R14 4.43901 -0.00001 0.00000 0.00030 0.00030 4.43930 R15 2.04585 0.00000 0.00000 -0.00004 -0.00004 2.04581 R16 2.04806 0.00000 0.00000 -0.00001 -0.00001 2.04805 R17 3.92569 -0.00001 0.00000 0.00042 0.00042 3.92611 R18 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R19 2.74743 0.00007 0.00000 0.00009 0.00009 2.74752 R20 2.69829 0.00000 0.00000 -0.00002 -0.00002 2.69827 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05096 0.00000 0.00000 0.00001 0.00001 2.05097 A8 2.10299 0.00000 0.00000 0.00002 0.00002 2.10301 A9 2.12257 0.00000 0.00000 -0.00002 -0.00002 2.12255 A10 2.06227 0.00000 0.00000 -0.00003 -0.00003 2.06225 A11 2.11016 0.00000 0.00000 0.00001 0.00001 2.11017 A12 2.10297 0.00000 0.00000 0.00000 0.00000 2.10298 A13 2.12386 0.00000 0.00000 0.00001 0.00001 2.12387 A14 2.04201 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 -0.00001 -0.00001 2.11725 A16 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12718 0.00000 0.00000 -0.00001 -0.00001 2.12717 A19 2.14681 -0.00001 0.00000 -0.00011 -0.00011 2.14670 A20 1.71913 0.00000 0.00000 -0.00012 -0.00012 1.71900 A21 2.12616 0.00001 0.00000 0.00016 0.00016 2.12632 A22 1.50480 0.00000 0.00000 -0.00020 -0.00020 1.50460 A23 1.94786 0.00000 0.00000 0.00013 0.00013 1.94798 A24 1.81155 -0.00001 0.00000 -0.00017 -0.00017 1.81137 A25 2.13119 0.00000 0.00000 0.00003 0.00003 2.13122 A26 1.67312 0.00000 0.00000 -0.00008 -0.00008 1.67305 A27 2.16438 0.00000 0.00000 0.00000 0.00000 2.16439 A28 1.72872 0.00001 0.00000 0.00030 0.00030 1.72902 A29 1.97825 0.00000 0.00000 -0.00003 -0.00003 1.97822 A30 1.43311 0.00000 0.00000 -0.00025 -0.00025 1.43286 A31 1.68601 0.00000 0.00000 -0.00007 -0.00007 1.68594 A32 1.73557 0.00000 0.00000 0.00000 0.00000 1.73557 A33 2.24692 0.00000 0.00000 0.00009 0.00009 2.24701 A34 2.12814 0.00001 0.00000 0.00003 0.00003 2.12817 D1 -0.02014 0.00000 0.00000 0.00002 0.00002 -0.02012 D2 -3.14139 0.00000 0.00000 0.00004 0.00004 -3.14135 D3 3.12235 0.00000 0.00000 -0.00001 -0.00001 3.12235 D4 0.00110 0.00000 0.00000 0.00002 0.00002 0.00112 D5 0.00478 0.00000 0.00000 0.00005 0.00005 0.00484 D6 -3.13487 0.00000 0.00000 0.00006 0.00006 -3.13482 D7 -3.13767 0.00000 0.00000 0.00007 0.00007 -3.13760 D8 0.00586 0.00000 0.00000 0.00008 0.00008 0.00593 D9 0.01009 0.00000 0.00000 -0.00006 -0.00006 0.01003 D10 3.02985 0.00000 0.00000 -0.00003 -0.00003 3.02983 D11 3.13220 0.00000 0.00000 -0.00009 -0.00009 3.13211 D12 -0.13122 0.00000 0.00000 -0.00005 -0.00005 -0.13128 D13 0.01406 0.00000 0.00000 0.00004 0.00004 0.01409 D14 3.02261 0.00000 0.00000 -0.00005 -0.00005 3.02256 D15 -3.00426 0.00000 0.00000 0.00000 0.00000 -3.00426 D16 0.00430 0.00000 0.00000 -0.00009 -0.00009 0.00421 D17 2.77179 0.00001 0.00000 0.00054 0.00054 2.77233 D18 -1.92305 0.00000 0.00000 0.00020 0.00020 -1.92286 D19 0.03370 -0.00001 0.00000 -0.00004 -0.00004 0.03365 D20 -0.49671 0.00001 0.00000 0.00058 0.00058 -0.49613 D21 1.09163 0.00000 0.00000 0.00023 0.00023 1.09187 D22 3.04838 -0.00001 0.00000 -0.00001 -0.00001 3.04838 D23 -0.02958 0.00000 0.00000 0.00003 0.00003 -0.02955 D24 3.12324 0.00000 0.00000 -0.00003 -0.00003 3.12321 D25 -3.03871 0.00000 0.00000 0.00012 0.00012 -3.03860 D26 0.11411 0.00000 0.00000 0.00005 0.00005 0.11417 D27 -2.90355 0.00000 0.00000 -0.00031 -0.00031 -2.90386 D28 -1.07896 0.00000 0.00000 0.00001 0.00001 -1.07895 D29 0.39453 0.00000 0.00000 -0.00034 -0.00034 0.39418 D30 0.10191 -0.00001 0.00000 -0.00040 -0.00040 0.10151 D31 1.92650 0.00000 0.00000 -0.00008 -0.00008 1.92642 D32 -2.88320 0.00000 0.00000 -0.00044 -0.00044 -2.88363 D33 0.02052 0.00000 0.00000 -0.00007 -0.00007 0.02044 D34 -3.12309 0.00000 0.00000 -0.00008 -0.00008 -3.12317 D35 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D36 0.00679 0.00000 0.00000 -0.00001 -0.00001 0.00678 D37 -0.88386 0.00000 0.00000 -0.00024 -0.00024 -0.88410 D38 3.11058 0.00000 0.00000 -0.00032 -0.00032 3.11026 D39 1.25982 -0.00001 0.00000 -0.00038 -0.00038 1.25944 D40 -1.02893 0.00000 0.00000 -0.00046 -0.00046 -1.02938 D41 -3.08031 -0.00001 0.00000 -0.00030 -0.00030 -3.08061 D42 0.91413 0.00000 0.00000 -0.00038 -0.00038 0.91375 D43 0.98859 0.00000 0.00000 -0.00014 -0.00014 0.98844 D44 -3.13255 0.00000 0.00000 -0.00006 -0.00006 -3.13262 D45 -1.16868 0.00000 0.00000 -0.00015 -0.00015 -1.16883 D46 -0.05998 0.00000 0.00000 0.00021 0.00021 -0.05977 D47 1.82027 0.00000 0.00000 0.00019 0.00019 1.82045 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000863 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-1.785470D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4593 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3541 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,15) 2.349 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R17 R(11,16) 2.0774 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4539 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.53 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6456 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6098 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.002 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5114 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4925 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6142 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1596 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9034 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4915 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6883 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9988 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3097 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1822 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9392 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8785 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.003 -DE/DX = 0.0 ! ! A20 A(3,10,15) 98.4988 -DE/DX = 0.0 ! ! A21 A(3,10,19) 121.8201 -DE/DX = 0.0 ! ! A22 A(7,10,15) 86.2189 -DE/DX = 0.0 ! ! A23 A(7,10,19) 111.6039 -DE/DX = 0.0 ! ! A24 A(15,10,19) 103.794 -DE/DX = 0.0 ! ! A25 A(4,11,14) 122.108 -DE/DX = 0.0 ! ! A26 A(4,11,16) 95.8629 -DE/DX = 0.0 ! ! A27 A(4,11,18) 124.01 -DE/DX = 0.0 ! ! A28 A(14,11,16) 99.0484 -DE/DX = 0.0 ! ! A29 A(14,11,18) 113.3455 -DE/DX = 0.0 ! ! A30 A(16,11,18) 82.1111 -DE/DX = 0.0 ! ! A31 A(10,15,16) 96.601 -DE/DX = 0.0 ! ! A32 A(10,15,17) 99.4407 -DE/DX = 0.0 ! ! A33 A(16,15,17) 128.7392 -DE/DX = 0.0 ! ! A34 A(11,16,15) 121.9336 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1537 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9885 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8977 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0628 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2741 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.615 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7754 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3356 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.578 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5978 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4616 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5186 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8054 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.183 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1312 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2464 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8119 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -110.1828 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 1.9307 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -28.4594 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 62.5459 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 174.6594 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.695 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 178.9484 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -174.1053 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 6.5381 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -166.361 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -61.8197 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 22.6047 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 5.8393 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 110.3805 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -165.1951 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.1755 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -178.9399 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.4956 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.389 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -50.6414 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 178.223 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 72.1823 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -58.9533 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -176.4886 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 52.3758 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 56.6418 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) -179.4821 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -66.9603 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -3.4366 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) 104.2935 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.790402 -1.094236 -0.373756 2 6 0 1.610432 -1.542101 0.117187 3 6 0 0.585938 -0.622318 0.606383 4 6 0 0.873743 0.806608 0.535859 5 6 0 2.150914 1.224420 -0.031733 6 6 0 3.070050 0.324237 -0.454311 7 1 0 -1.313872 -0.543760 1.638538 8 1 0 3.560952 -1.782298 -0.722006 9 1 0 1.390677 -2.606984 0.182051 10 6 0 -0.649563 -1.089607 0.976662 11 6 0 -0.086853 1.734184 0.844420 12 1 0 2.338966 2.297062 -0.091473 13 1 0 4.030158 0.632007 -0.862345 14 1 0 0.024861 2.783376 0.596822 15 16 0 -1.907919 -0.177391 -0.784674 16 8 0 -1.406763 1.181825 -0.661658 17 8 0 -3.196058 -0.689228 -0.441827 18 1 0 -0.948538 1.529725 1.469372 19 1 0 -0.892920 -2.144145 0.948625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354229 0.000000 3 C 2.458259 1.461130 0.000000 4 C 2.848541 2.496884 1.459326 0.000000 5 C 2.429422 2.822753 2.503354 1.458730 0.000000 6 C 1.448019 2.437275 2.862140 2.457006 1.354146 7 H 4.604065 3.444234 2.163515 2.797330 4.233321 8 H 1.090163 2.136930 3.458451 3.937734 3.391907 9 H 2.134609 1.089255 2.183246 3.470592 3.911946 10 C 3.695539 2.459883 1.371834 2.471922 3.770179 11 C 4.214559 3.760809 2.462196 1.370530 2.456645 12 H 3.432839 3.913243 3.476045 2.182173 1.090639 13 H 2.180741 3.397250 3.948816 3.456648 2.138324 14 H 4.860671 4.631829 3.451616 2.152192 2.710264 15 S 4.804548 3.880024 2.890039 3.232601 4.359601 16 O 4.783255 4.138820 2.972157 2.602988 3.613265 17 O 6.000530 4.913474 3.925139 4.444848 5.693885 18 H 4.925644 4.220526 2.780406 2.171418 3.457330 19 H 4.051896 2.705645 2.149444 3.463873 4.644702 6 7 8 9 10 6 C 0.000000 7 H 4.934795 0.000000 8 H 2.179480 5.556083 0.000000 9 H 3.437631 3.700383 2.491490 0.000000 10 C 4.228730 1.085051 4.592792 2.663911 0.000000 11 C 3.693330 2.706515 5.303378 4.633311 2.882347 12 H 2.134988 4.940287 4.304881 5.002373 4.641309 13 H 1.087669 6.016270 2.463476 4.306819 5.314668 14 H 4.052829 3.734597 5.923566 5.576153 3.949573 15 S 5.014075 2.521721 5.699843 4.209302 2.349022 16 O 4.562926 2.877008 5.785141 4.784620 2.901181 17 O 6.347548 2.809218 6.850583 5.010504 2.942287 18 H 4.615496 2.112209 6.008922 4.923565 2.681986 19 H 4.875066 1.792878 4.770632 2.452891 1.082617 11 12 13 14 15 11 C 0.000000 12 H 2.660325 0.000000 13 H 4.591037 2.495352 0.000000 14 H 1.083785 2.462791 4.774931 0.000000 15 S 3.102313 4.963817 5.993490 3.796092 0.000000 16 O 2.077386 3.949601 5.468335 2.489635 1.453877 17 O 4.146626 6.298981 7.358036 4.848927 1.427873 18 H 1.083914 3.719238 5.570478 1.811212 2.985864 19 H 3.962579 5.590278 5.934925 5.024595 2.811169 16 17 18 19 16 O 0.000000 17 O 2.598219 0.000000 18 H 2.207327 3.691582 0.000000 19 H 3.730834 3.058526 3.711009 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718926 -1.139378 -0.451116 2 6 0 1.565792 -1.555249 0.124444 3 6 0 0.584664 -0.606513 0.646161 4 6 0 0.885285 0.815361 0.513740 5 6 0 2.130362 1.197482 -0.143269 6 6 0 3.010663 0.271861 -0.592724 7 1 0 -1.247227 -0.469555 1.789058 8 1 0 3.458113 -1.848619 -0.823989 9 1 0 1.337250 -2.614428 0.235727 10 6 0 -0.631526 -1.044669 1.105324 11 6 0 -0.043040 1.765488 0.851114 12 1 0 2.327674 2.265023 -0.247753 13 1 0 3.947710 0.553371 -1.067822 14 1 0 0.066283 2.804979 0.564586 15 16 0 -1.984026 -0.168490 -0.603758 16 8 0 -1.459476 1.186545 -0.553902 17 8 0 -3.254982 -0.651251 -0.167370 18 1 0 -0.867287 1.592414 1.533412 19 1 0 -0.889188 -2.095992 1.125039 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115322 0.6908313 0.5919136 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16875 -1.10168 -1.08058 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84890 -0.77591 -0.74767 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44368 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01311 0.02282 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13865 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18987 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27923 0.28863 Alpha virt. eigenvalues -- 0.29453 0.29987 0.33108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055113 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259786 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795475 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142591 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069780 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221135 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839416 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543492 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089127 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856679 13 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852228 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801828 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638778 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633205 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852410 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823312 Mulliken charges: 1 1 C -0.055113 2 C -0.259786 3 C 0.204525 4 C -0.142591 5 C -0.069780 6 C -0.221135 7 H 0.178595 8 H 0.141274 9 H 0.160584 10 C -0.543492 11 C -0.089127 12 H 0.143321 13 H 0.154486 14 H 0.147772 15 S 1.198172 16 O -0.638778 17 O -0.633205 18 H 0.147590 19 H 0.176688 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086161 2 C -0.099202 3 C 0.204525 4 C -0.142591 5 C 0.073541 6 C -0.066649 10 C -0.188209 11 C 0.206235 15 S 1.198172 16 O -0.638778 17 O -0.633205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8207 Y= 0.5586 Z= -0.3803 Tot= 2.9005 N-N= 3.373161775576D+02 E-N=-6.031488313273D+02 KE=-3.430484513200D+01 1\1\GINC-CX1-133-1-20\FTS\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\22-Feb-2018\0\ \# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine\\Title Card Required\\0,1\C,2.7904018198,-1.0942362483,-0.3737 559835\C,1.6104317864,-1.5421006382,0.1171874685\C,0.5859383223,-0.622 3176348,0.6063827886\C,0.8737433953,0.8066078756,0.5358594189\C,2.1509 140827,1.2244197458,-0.0317334711\C,3.0700495192,0.3242368244,-0.45431 1417\H,-1.3138720583,-0.543759568,1.6385382824\H,3.5609524726,-1.78229 7621,-0.7220061671\H,1.3906769326,-2.6069842087,0.1820506622\C,-0.6495 628211,-1.0896067885,0.9766623642\C,-0.08685307,1.7341836006,0.8444204 902\H,2.3389664269,2.2970619615,-0.0914731778\H,4.0301584291,0.6320070 727,-0.862344993\H,0.0248607769,2.7833764544,0.5968220624\S,-1.9079194 263,-0.1773906569,-0.7846743191\O,-1.4067625235,1.1818252042,-0.661658 364\O,-3.1960576513,-0.6892279562,-0.4418270286\H,-0.9485381431,1.5297 25192,1.4693719578\H,-0.8929202702,-2.1441446106,0.948625426\\Version= ES64L-G09RevD.01\State=1-A\HF=-0.0037278\RMSD=4.650e-09\RMSF=1.943e-05 \Dipole=1.1135492,0.2380579,-0.0746033\PG=C01 [X(C8H8O2S1)]\\@ THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 0 minutes 43.1 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Feb 22 21:53:31 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7904018198,-1.0942362483,-0.3737559835 C,0,1.6104317864,-1.5421006382,0.1171874685 C,0,0.5859383223,-0.6223176348,0.6063827886 C,0,0.8737433953,0.8066078756,0.5358594189 C,0,2.1509140827,1.2244197458,-0.0317334711 C,0,3.0700495192,0.3242368244,-0.454311417 H,0,-1.3138720583,-0.543759568,1.6385382824 H,0,3.5609524726,-1.782297621,-0.7220061671 H,0,1.3906769326,-2.6069842087,0.1820506622 C,0,-0.6495628211,-1.0896067885,0.9766623642 C,0,-0.08685307,1.7341836006,0.8444204902 H,0,2.3389664269,2.2970619615,-0.0914731778 H,0,4.0301584291,0.6320070727,-0.862344993 H,0,0.0248607769,2.7833764544,0.5968220624 S,0,-1.9079194263,-0.1773906569,-0.7846743191 O,0,-1.4067625235,1.1818252042,-0.661658364 O,0,-3.1960576513,-0.6892279562,-0.4418270286 H,0,-0.9485381431,1.529725192,1.4693719578 H,0,-0.8929202702,-2.1441446106,0.948625426 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4593 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3541 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.349 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0826 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(11,16) 2.0774 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0839 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8244 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.53 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6456 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6098 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3786 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.002 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5114 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4925 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6142 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1596 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9034 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4915 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6883 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9988 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3097 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1822 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9392 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8785 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.003 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 98.4988 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 121.8201 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 86.2189 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 111.6039 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 103.794 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 122.108 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 95.8629 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 124.01 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 99.0484 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 113.3455 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 82.1111 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 96.601 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 99.4407 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 128.7392 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 121.9336 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1537 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9885 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8977 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0628 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2741 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.615 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7754 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3356 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.578 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5978 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4616 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5186 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8054 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.183 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1312 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2464 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8119 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -110.1828 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 1.9307 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -28.4594 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 62.5459 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 174.6594 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.695 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 178.9484 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -174.1053 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 6.5381 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -166.361 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -61.8197 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 22.6047 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 5.8393 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 110.3805 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -165.1951 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.1755 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -178.9399 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.4956 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.389 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -50.6414 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 178.223 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 72.1823 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -58.9533 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -176.4886 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) 52.3758 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) 56.6418 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) -179.4821 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) -66.9603 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) -3.4366 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) 104.2935 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.790402 -1.094236 -0.373756 2 6 0 1.610432 -1.542101 0.117187 3 6 0 0.585938 -0.622318 0.606383 4 6 0 0.873743 0.806608 0.535859 5 6 0 2.150914 1.224420 -0.031733 6 6 0 3.070050 0.324237 -0.454311 7 1 0 -1.313872 -0.543760 1.638538 8 1 0 3.560952 -1.782298 -0.722006 9 1 0 1.390677 -2.606984 0.182051 10 6 0 -0.649563 -1.089607 0.976662 11 6 0 -0.086853 1.734184 0.844420 12 1 0 2.338966 2.297062 -0.091473 13 1 0 4.030158 0.632007 -0.862345 14 1 0 0.024861 2.783376 0.596822 15 16 0 -1.907919 -0.177391 -0.784674 16 8 0 -1.406763 1.181825 -0.661658 17 8 0 -3.196058 -0.689228 -0.441827 18 1 0 -0.948538 1.529725 1.469372 19 1 0 -0.892920 -2.144145 0.948625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354229 0.000000 3 C 2.458259 1.461130 0.000000 4 C 2.848541 2.496884 1.459326 0.000000 5 C 2.429422 2.822753 2.503354 1.458730 0.000000 6 C 1.448019 2.437275 2.862140 2.457006 1.354146 7 H 4.604065 3.444234 2.163515 2.797330 4.233321 8 H 1.090163 2.136930 3.458451 3.937734 3.391907 9 H 2.134609 1.089255 2.183246 3.470592 3.911946 10 C 3.695539 2.459883 1.371834 2.471922 3.770179 11 C 4.214559 3.760809 2.462196 1.370530 2.456645 12 H 3.432839 3.913243 3.476045 2.182173 1.090639 13 H 2.180741 3.397250 3.948816 3.456648 2.138324 14 H 4.860671 4.631829 3.451616 2.152192 2.710264 15 S 4.804548 3.880024 2.890039 3.232601 4.359601 16 O 4.783255 4.138820 2.972157 2.602988 3.613265 17 O 6.000530 4.913474 3.925139 4.444848 5.693885 18 H 4.925644 4.220526 2.780406 2.171418 3.457330 19 H 4.051896 2.705645 2.149444 3.463873 4.644702 6 7 8 9 10 6 C 0.000000 7 H 4.934795 0.000000 8 H 2.179480 5.556083 0.000000 9 H 3.437631 3.700383 2.491490 0.000000 10 C 4.228730 1.085051 4.592792 2.663911 0.000000 11 C 3.693330 2.706515 5.303378 4.633311 2.882347 12 H 2.134988 4.940287 4.304881 5.002373 4.641309 13 H 1.087669 6.016270 2.463476 4.306819 5.314668 14 H 4.052829 3.734597 5.923566 5.576153 3.949573 15 S 5.014075 2.521721 5.699843 4.209302 2.349022 16 O 4.562926 2.877008 5.785141 4.784620 2.901181 17 O 6.347548 2.809218 6.850583 5.010504 2.942287 18 H 4.615496 2.112209 6.008922 4.923565 2.681986 19 H 4.875066 1.792878 4.770632 2.452891 1.082617 11 12 13 14 15 11 C 0.000000 12 H 2.660325 0.000000 13 H 4.591037 2.495352 0.000000 14 H 1.083785 2.462791 4.774931 0.000000 15 S 3.102313 4.963817 5.993490 3.796092 0.000000 16 O 2.077386 3.949601 5.468335 2.489635 1.453877 17 O 4.146626 6.298981 7.358036 4.848927 1.427873 18 H 1.083914 3.719238 5.570478 1.811212 2.985864 19 H 3.962579 5.590278 5.934925 5.024595 2.811169 16 17 18 19 16 O 0.000000 17 O 2.598219 0.000000 18 H 2.207327 3.691582 0.000000 19 H 3.730834 3.058526 3.711009 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718926 -1.139378 -0.451116 2 6 0 1.565792 -1.555249 0.124444 3 6 0 0.584664 -0.606513 0.646161 4 6 0 0.885285 0.815361 0.513740 5 6 0 2.130362 1.197482 -0.143269 6 6 0 3.010663 0.271861 -0.592724 7 1 0 -1.247227 -0.469555 1.789058 8 1 0 3.458113 -1.848619 -0.823989 9 1 0 1.337250 -2.614428 0.235727 10 6 0 -0.631526 -1.044669 1.105324 11 6 0 -0.043040 1.765488 0.851114 12 1 0 2.327674 2.265023 -0.247753 13 1 0 3.947710 0.553371 -1.067822 14 1 0 0.066283 2.804979 0.564586 15 16 0 -1.984026 -0.168490 -0.603758 16 8 0 -1.459476 1.186545 -0.553902 17 8 0 -3.254982 -0.651251 -0.167370 18 1 0 -0.867287 1.592414 1.533412 19 1 0 -0.889188 -2.095992 1.125039 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115322 0.6908313 0.5919136 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3161775576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.372775958766E-02 A.U. after 2 cycles NFock= 1 Conv=0.54D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16875 -1.10168 -1.08058 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84890 -0.77591 -0.74767 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44368 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01311 0.02282 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13865 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18987 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27923 0.28863 Alpha virt. eigenvalues -- 0.29453 0.29987 0.33108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055113 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259786 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795475 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142591 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069780 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221135 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839416 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543492 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089127 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856679 13 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852228 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801828 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638778 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633205 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852410 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823312 Mulliken charges: 1 1 C -0.055113 2 C -0.259786 3 C 0.204525 4 C -0.142591 5 C -0.069780 6 C -0.221135 7 H 0.178595 8 H 0.141274 9 H 0.160584 10 C -0.543492 11 C -0.089127 12 H 0.143321 13 H 0.154486 14 H 0.147772 15 S 1.198172 16 O -0.638778 17 O -0.633205 18 H 0.147590 19 H 0.176688 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086161 2 C -0.099202 3 C 0.204525 4 C -0.142591 5 C 0.073541 6 C -0.066649 10 C -0.188209 11 C 0.206235 15 S 1.198172 16 O -0.638778 17 O -0.633205 APT charges: 1 1 C 0.118530 2 C -0.407767 3 C 0.488988 4 C -0.430189 5 C 0.039176 6 C -0.438947 7 H 0.186861 8 H 0.172898 9 H 0.183917 10 C -0.885605 11 C 0.039447 12 H 0.161250 13 H 0.201005 14 H 0.185736 15 S 1.399798 16 O -0.536320 17 O -0.835909 18 H 0.129419 19 H 0.227697 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291429 2 C -0.223850 3 C 0.488988 4 C -0.430189 5 C 0.200425 6 C -0.237942 10 C -0.471048 11 C 0.354602 15 S 1.399798 16 O -0.536320 17 O -0.835909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8207 Y= 0.5586 Z= -0.3803 Tot= 2.9005 N-N= 3.373161775576D+02 E-N=-6.031488313223D+02 KE=-3.430484513101D+01 Exact polarizability: 159.976 11.122 117.250 -17.447 0.064 47.185 Approx polarizability: 127.265 14.941 106.595 -18.805 -1.834 37.921 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.8010 -2.8969 -2.0626 -1.5748 0.0275 0.1809 Low frequencies --- 0.3875 66.0457 95.9919 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2899798 37.4432148 41.2769520 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.8010 66.0457 95.9919 Red. masses -- 7.2564 7.5146 5.8514 Frc consts -- 0.5291 0.0193 0.0318 IR Inten -- 33.3652 3.0361 0.9183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 16 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 17 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.05 -0.03 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.05 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7614 158.3563 218.2693 Red. masses -- 4.9950 13.1321 5.5479 Frc consts -- 0.0342 0.1940 0.1557 IR Inten -- 3.9381 6.9506 38.8034 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 8 1 0.11 0.09 0.08 0.01 0.05 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.02 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 14 1 -0.11 -0.09 0.17 0.04 0.01 -0.13 0.22 0.13 0.33 15 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 16 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 17 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 18 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 19 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.18 0.13 -0.37 7 8 9 A A A Frequencies -- 239.2267 291.7667 303.9358 Red. masses -- 3.7035 10.5431 10.8984 Frc consts -- 0.1249 0.5288 0.5932 IR Inten -- 8.3222 42.1387 109.5868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 2 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 3 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 4 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 5 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 6 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 7 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 8 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 9 1 0.22 0.00 0.38 0.04 0.00 0.05 0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 11 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 12 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 13 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 14 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 15 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 16 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 17 8 -0.02 -0.06 0.02 0.00 -0.31 -0.11 -0.01 0.22 -0.09 18 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 19 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.0214 419.6355 436.5343 Red. masses -- 2.7376 2.6534 2.5806 Frc consts -- 0.1954 0.2753 0.2897 IR Inten -- 15.5952 4.4566 8.3265 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.14 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.13 7 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 16 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 17 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.08 -0.06 19 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2469 489.3966 558.2145 Red. masses -- 2.8239 4.8028 6.7800 Frc consts -- 0.3343 0.6777 1.2447 IR Inten -- 7.6164 0.5117 1.3807 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.08 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 17 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 19 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5650 712.6927 747.4687 Red. masses -- 1.4266 1.7199 1.1257 Frc consts -- 0.4208 0.5147 0.3706 IR Inten -- 21.3270 0.7424 7.5486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.05 0.01 -0.10 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 0.05 0.01 0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 5 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 8 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.13 0.05 0.00 0.09 9 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 13 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.40 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.7914 822.3713 855.5091 Red. masses -- 1.2853 5.2341 2.8849 Frc consts -- 0.5015 2.0856 1.2440 IR Inten -- 51.7091 5.3690 28.6236 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 7 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 14 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.4051 897.8440 945.4645 Red. masses -- 4.4313 1.6033 1.5382 Frc consts -- 2.0839 0.7615 0.8101 IR Inten -- 84.1150 16.6302 6.3117 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 8 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 -0.03 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 -0.10 -0.07 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 0.25 0.07 0.10 -0.22 0.00 -0.42 -0.10 -0.03 -0.12 13 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 14 1 0.05 0.17 0.29 -0.03 0.06 0.10 -0.23 0.12 0.20 15 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 17 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 18 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.37 0.02 19 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6215 962.5829 985.6916 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8310 0.8256 0.9627 IR Inten -- 3.0163 1.4728 3.7755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.27 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 17 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 19 1 -0.30 0.03 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5347 1058.0286 1106.3552 Red. masses -- 1.3835 1.2669 1.7930 Frc consts -- 0.8826 0.8356 1.2931 IR Inten -- 122.4322 19.8846 4.0087 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 18 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 19 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9204 1178.5744 1194.4481 Red. masses -- 1.3700 11.5532 1.0587 Frc consts -- 1.0991 9.4551 0.8899 IR Inten -- 11.9781 266.7355 1.8172 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.06 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.02 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.00 0.01 15 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 19 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 34 35 36 A A A Frequencies -- 1271.4330 1301.9161 1322.5783 Red. masses -- 1.3234 1.1477 1.2031 Frc consts -- 1.2605 1.1461 1.2399 IR Inten -- 0.9993 27.1253 23.0161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.00 -0.03 0.02 0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 7 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6456 1382.1827 1448.1034 Red. masses -- 1.9044 1.9544 6.5211 Frc consts -- 2.0742 2.1999 8.0569 IR Inten -- 7.2144 14.5427 16.7521 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.00 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 19 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.7933 1651.1172 1658.8957 Red. masses -- 8.3354 9.6260 9.8548 Frc consts -- 12.1484 15.4615 15.9785 IR Inten -- 140.3197 98.5533 18.0399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.03 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 43 44 45 A A A Frequencies -- 1734.3749 2707.7636 2709.9461 Red. masses -- 9.6140 1.0962 1.0939 Frc consts -- 17.0388 4.7356 4.7333 IR Inten -- 48.6447 34.7674 63.6666 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 19 1 0.00 -0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8993 2746.8378 2756.4979 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7558 4.7993 IR Inten -- 62.5598 50.2142 71.8221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2201 2765.5689 2776.0121 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7462 4.8426 4.7895 IR Inten -- 225.0985 209.4925 111.9552 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 7 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 14 1 0.07 0.70 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.197262612.419433048.99457 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.03315 0.02841 Rotational constants (GHZ): 2.01153 0.69083 0.59191 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.3 (Joules/Mol) 82.76800 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.02 138.11 155.04 227.84 314.04 (Kelvin) 344.19 419.79 437.30 500.72 603.76 628.07 644.93 704.13 803.15 1018.03 1025.40 1075.44 1170.86 1183.21 1230.89 1285.41 1291.80 1360.31 1374.92 1384.94 1418.19 1497.10 1522.27 1591.80 1678.94 1695.70 1718.54 1829.31 1873.16 1902.89 1956.22 1988.65 2083.50 2262.90 2375.59 2386.78 2495.38 3895.86 3899.00 3947.85 3952.08 3965.98 3972.77 3979.03 3994.06 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142127 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092076 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.482 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.869 Vibration 1 0.597 1.970 4.268 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.809 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857741D-44 -44.066644 -101.467197 Total V=0 0.400543D+17 16.602649 38.229011 Vib (Bot) 0.104701D-57 -57.980048 -133.503995 Vib (Bot) 1 0.312436D+01 0.494761 1.139229 Vib (Bot) 2 0.213959D+01 0.330331 0.760616 Vib (Bot) 3 0.190150D+01 0.279096 0.642643 Vib (Bot) 4 0.127729D+01 0.106290 0.244743 Vib (Bot) 5 0.906893D+00 -0.042444 -0.097731 Vib (Bot) 6 0.819933D+00 -0.086222 -0.198533 Vib (Bot) 7 0.654799D+00 -0.183892 -0.423426 Vib (Bot) 8 0.624321D+00 -0.204592 -0.471091 Vib (Bot) 9 0.530818D+00 -0.275054 -0.633336 Vib (Bot) 10 0.418550D+00 -0.378253 -0.870960 Vib (Bot) 11 0.397098D+00 -0.401102 -0.923572 Vib (Bot) 12 0.383117D+00 -0.416668 -0.959415 Vib (Bot) 13 0.338975D+00 -0.469832 -1.081829 Vib (Bot) 14 0.278912D+00 -0.554533 -1.276860 Vib (V=0) 0.488927D+03 2.689244 6.192214 Vib (V=0) 1 0.366412D+01 0.563969 1.298587 Vib (V=0) 2 0.269724D+01 0.430920 0.992229 Vib (V=0) 3 0.246614D+01 0.392018 0.902654 Vib (V=0) 4 0.187167D+01 0.272229 0.626831 Vib (V=0) 5 0.153559D+01 0.186276 0.428917 Vib (V=0) 6 0.146036D+01 0.164460 0.378683 Vib (V=0) 7 0.132387D+01 0.121845 0.280560 Vib (V=0) 8 0.129986D+01 0.113897 0.262257 Vib (V=0) 9 0.122922D+01 0.089631 0.206383 Vib (V=0) 10 0.115206D+01 0.061476 0.141553 Vib (V=0) 11 0.113850D+01 0.056334 0.129715 Vib (V=0) 12 0.112990D+01 0.053041 0.122132 Vib (V=0) 13 0.110407D+01 0.042998 0.099006 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956952D+06 5.980890 13.771509 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028589 0.000018179 -0.000012433 2 6 -0.000034002 -0.000004910 0.000007481 3 6 0.000028027 -0.000013432 -0.000011012 4 6 0.000036293 0.000014604 0.000000318 5 6 -0.000029963 0.000017882 0.000012787 6 6 0.000017572 -0.000029880 -0.000008901 7 1 -0.000001778 0.000015050 -0.000003989 8 1 0.000001121 0.000000739 0.000000839 9 1 -0.000000169 -0.000000571 0.000002187 10 6 -0.000013861 -0.000034154 0.000015046 11 6 -0.000030239 0.000019462 -0.000016986 12 1 -0.000001498 0.000000447 -0.000000731 13 1 0.000000415 -0.000000831 -0.000001580 14 1 0.000003147 0.000002605 0.000009265 15 16 -0.000019838 -0.000066756 -0.000002367 16 8 0.000034401 0.000058680 0.000019330 17 8 -0.000002737 -0.000002673 0.000000012 18 1 -0.000001554 -0.000000668 -0.000000817 19 1 -0.000013928 0.000006227 -0.000008448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066756 RMS 0.000019433 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066672 RMS 0.000010343 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02673 0.00293 0.00636 0.00849 0.01084 Eigenvalues --- 0.01255 0.01590 0.01883 0.02046 0.02171 Eigenvalues --- 0.02279 0.02373 0.02423 0.02886 0.03048 Eigenvalues --- 0.03227 0.03927 0.04592 0.04706 0.05517 Eigenvalues --- 0.05719 0.05928 0.06533 0.07017 0.10319 Eigenvalues --- 0.10940 0.11007 0.11114 0.11246 0.14343 Eigenvalues --- 0.14807 0.15019 0.16422 0.25915 0.25979 Eigenvalues --- 0.26167 0.26246 0.27269 0.27555 0.27791 Eigenvalues --- 0.28035 0.32288 0.36418 0.39744 0.42077 Eigenvalues --- 0.44615 0.51094 0.61548 0.63331 0.64089 Eigenvalues --- 0.70805 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D20 D32 1 0.71394 0.48734 -0.21608 0.19366 -0.18161 D17 A30 R19 A22 R9 1 0.16441 -0.14180 -0.10599 -0.09745 -0.08546 Angle between quadratic step and forces= 75.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022131 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55912 0.00003 0.00000 0.00005 0.00005 2.55917 R2 2.73636 -0.00001 0.00000 -0.00003 -0.00003 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76113 -0.00001 0.00000 -0.00004 -0.00004 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75773 0.00003 0.00000 0.00012 0.00012 2.75785 R7 2.59239 0.00003 0.00000 0.00001 0.00001 2.59240 R8 2.75660 -0.00001 0.00000 -0.00003 -0.00003 2.75657 R9 2.58993 0.00003 0.00000 0.00000 0.00000 2.58993 R10 2.55897 0.00003 0.00000 0.00005 0.00005 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05045 0.00001 0.00000 0.00004 0.00004 2.05049 R14 4.43901 -0.00001 0.00000 0.00021 0.00021 4.43921 R15 2.04585 0.00000 0.00000 -0.00005 -0.00005 2.04580 R16 2.04806 0.00000 0.00000 -0.00001 -0.00001 2.04805 R17 3.92569 -0.00001 0.00000 0.00033 0.00033 3.92602 R18 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R19 2.74743 0.00007 0.00000 0.00010 0.00010 2.74753 R20 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 A3 2.05330 0.00000 0.00000 0.00001 0.00001 2.05331 A4 2.12249 0.00000 0.00000 -0.00001 -0.00001 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05096 0.00000 0.00000 0.00001 0.00001 2.05097 A8 2.10299 0.00000 0.00000 0.00004 0.00004 2.10303 A9 2.12257 0.00000 0.00000 -0.00005 -0.00005 2.12252 A10 2.06227 0.00000 0.00000 -0.00003 -0.00003 2.06225 A11 2.11016 0.00000 0.00000 -0.00001 -0.00001 2.11016 A12 2.10297 0.00000 0.00000 0.00002 0.00002 2.10299 A13 2.12386 0.00000 0.00000 0.00001 0.00001 2.12387 A14 2.04201 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 -0.00001 -0.00001 2.11725 A16 2.09758 0.00000 0.00000 0.00002 0.00002 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12718 0.00000 0.00000 -0.00001 -0.00001 2.12717 A19 2.14681 -0.00001 0.00000 -0.00016 -0.00016 2.14664 A20 1.71913 0.00000 0.00000 -0.00010 -0.00010 1.71902 A21 2.12616 0.00001 0.00000 0.00022 0.00022 2.12638 A22 1.50480 0.00000 0.00000 -0.00007 -0.00007 1.50473 A23 1.94786 0.00000 0.00000 0.00012 0.00012 1.94797 A24 1.81155 -0.00001 0.00000 -0.00032 -0.00032 1.81122 A25 2.13119 0.00000 0.00000 0.00003 0.00003 2.13122 A26 1.67312 0.00000 0.00000 -0.00008 -0.00008 1.67305 A27 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A28 1.72872 0.00001 0.00000 0.00031 0.00031 1.72903 A29 1.97825 0.00000 0.00000 -0.00003 -0.00003 1.97823 A30 1.43311 0.00000 0.00000 -0.00022 -0.00022 1.43289 A31 1.68601 0.00000 0.00000 -0.00013 -0.00013 1.68587 A32 1.73557 0.00000 0.00000 0.00003 0.00003 1.73560 A33 2.24692 0.00000 0.00000 0.00005 0.00005 2.24697 A34 2.12814 0.00001 0.00000 0.00009 0.00009 2.12823 D1 -0.02014 0.00000 0.00000 0.00001 0.00001 -0.02013 D2 -3.14139 0.00000 0.00000 0.00006 0.00006 -3.14134 D3 3.12235 0.00000 0.00000 -0.00002 -0.00002 3.12234 D4 0.00110 0.00000 0.00000 0.00003 0.00003 0.00113 D5 0.00478 0.00000 0.00000 0.00006 0.00006 0.00484 D6 -3.13487 0.00000 0.00000 0.00007 0.00007 -3.13481 D7 -3.13767 0.00000 0.00000 0.00008 0.00008 -3.13759 D8 0.00586 0.00000 0.00000 0.00009 0.00009 0.00595 D9 0.01009 0.00000 0.00000 -0.00004 -0.00004 0.01004 D10 3.02985 0.00000 0.00000 -0.00003 -0.00003 3.02983 D11 3.13220 0.00000 0.00000 -0.00009 -0.00009 3.13211 D12 -0.13122 0.00000 0.00000 -0.00007 -0.00007 -0.13130 D13 0.01406 0.00000 0.00000 0.00002 0.00002 0.01407 D14 3.02261 0.00000 0.00000 -0.00012 -0.00012 3.02249 D15 -3.00426 0.00000 0.00000 -0.00001 -0.00001 -3.00427 D16 0.00430 0.00000 0.00000 -0.00015 -0.00015 0.00415 D17 2.77179 0.00001 0.00000 0.00046 0.00046 2.77225 D18 -1.92305 0.00000 0.00000 0.00028 0.00028 -1.92277 D19 0.03370 -0.00001 0.00000 -0.00011 -0.00011 0.03359 D20 -0.49671 0.00001 0.00000 0.00049 0.00049 -0.49622 D21 1.09163 0.00000 0.00000 0.00030 0.00030 1.09194 D22 3.04838 -0.00001 0.00000 -0.00009 -0.00009 3.04830 D23 -0.02958 0.00000 0.00000 0.00005 0.00005 -0.02953 D24 3.12324 0.00000 0.00000 -0.00002 -0.00002 3.12322 D25 -3.03871 0.00000 0.00000 0.00019 0.00019 -3.03852 D26 0.11411 0.00000 0.00000 0.00012 0.00012 0.11423 D27 -2.90355 0.00000 0.00000 -0.00026 -0.00026 -2.90380 D28 -1.07896 0.00000 0.00000 0.00007 0.00007 -1.07889 D29 0.39453 0.00000 0.00000 -0.00025 -0.00025 0.39428 D30 0.10191 -0.00001 0.00000 -0.00040 -0.00040 0.10151 D31 1.92650 0.00000 0.00000 -0.00008 -0.00008 1.92643 D32 -2.88320 0.00000 0.00000 -0.00039 -0.00039 -2.88359 D33 0.02052 0.00000 0.00000 -0.00009 -0.00009 0.02043 D34 -3.12309 0.00000 0.00000 -0.00010 -0.00010 -3.12319 D35 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D36 0.00679 0.00000 0.00000 -0.00002 -0.00002 0.00677 D37 -0.88386 0.00000 0.00000 -0.00027 -0.00027 -0.88413 D38 3.11058 0.00000 0.00000 -0.00029 -0.00029 3.11029 D39 1.25982 -0.00001 0.00000 -0.00045 -0.00045 1.25937 D40 -1.02893 0.00000 0.00000 -0.00047 -0.00047 -1.02939 D41 -3.08031 -0.00001 0.00000 -0.00035 -0.00035 -3.08066 D42 0.91413 0.00000 0.00000 -0.00037 -0.00037 0.91376 D43 0.98859 0.00000 0.00000 -0.00013 -0.00013 0.98845 D44 -3.13255 0.00000 0.00000 -0.00005 -0.00005 -3.13261 D45 -1.16868 0.00000 0.00000 -0.00013 -0.00013 -1.16881 D46 -0.05998 0.00000 0.00000 0.00020 0.00020 -0.05978 D47 1.82027 0.00000 0.00000 0.00015 0.00015 1.82042 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000861 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-2.171013D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4593 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3541 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,15) 2.349 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R17 R(11,16) 2.0774 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4539 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.53 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6456 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6098 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.002 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5114 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4925 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6142 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1596 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9034 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4915 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6883 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9988 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3097 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1822 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9392 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8785 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.003 -DE/DX = 0.0 ! ! A20 A(3,10,15) 98.4988 -DE/DX = 0.0 ! ! A21 A(3,10,19) 121.8201 -DE/DX = 0.0 ! ! A22 A(7,10,15) 86.2189 -DE/DX = 0.0 ! ! A23 A(7,10,19) 111.6039 -DE/DX = 0.0 ! ! A24 A(15,10,19) 103.794 -DE/DX = 0.0 ! ! A25 A(4,11,14) 122.108 -DE/DX = 0.0 ! ! A26 A(4,11,16) 95.8629 -DE/DX = 0.0 ! ! A27 A(4,11,18) 124.01 -DE/DX = 0.0 ! ! A28 A(14,11,16) 99.0484 -DE/DX = 0.0 ! ! A29 A(14,11,18) 113.3455 -DE/DX = 0.0 ! ! A30 A(16,11,18) 82.1111 -DE/DX = 0.0 ! ! A31 A(10,15,16) 96.601 -DE/DX = 0.0 ! ! A32 A(10,15,17) 99.4407 -DE/DX = 0.0 ! ! A33 A(16,15,17) 128.7392 -DE/DX = 0.0 ! ! A34 A(11,16,15) 121.9336 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1537 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9885 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8977 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0628 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2741 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.615 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7754 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3356 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.578 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5978 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4616 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5186 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8054 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.183 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1312 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2464 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8119 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -110.1828 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 1.9307 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -28.4594 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 62.5459 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 174.6594 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.695 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 178.9484 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -174.1053 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 6.5381 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -166.361 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -61.8197 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 22.6047 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 5.8393 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 110.3805 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -165.1951 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.1755 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -178.9399 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.4956 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.389 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -50.6414 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 178.223 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 72.1823 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -58.9533 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -176.4886 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 52.3758 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 56.6418 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) -179.4821 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -66.9603 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -3.4366 -DE/DX = 0.0 ! ! 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ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 5.9 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Feb 22 21:53:34 2018.