Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5940. 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: EM64W-G09RevD.01 13-Apr-2013 13-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\Reactant\Zinan_Wang_EX 2_REACT1_OPT_PM6_jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq uff geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/6=10,10=10,14=-1,18=4000020,19=15,38=1,56=1,57=2,64=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=30,11=9,16=1,24=100,25=1,30=1,41=10200000,43=2,71=1,75=-5/1; 4/20=10,22=1001,24=3/2; 7/44=-1/16; 1/6=10,10=10,14=-1,18=4000020,19=15,64=2/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1,75=-5/1; 4/16=2,20=10,22=1001,24=3/2; 7/44=-1/16; 1/6=10,10=10,14=-1,18=4000020,19=15,64=2/3(-4); 2/9=110/2; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C-C_3 -1.20218 0.74785 -0.18451 C-C_3 -1.20218 -0.74785 0.18451 C-C_R 0.12099 -1.41894 -0.04877 C-C_R 1.27127 -0.72793 -0.08029 C-C_R 1.27127 0.72793 0.08029 C-C_R 0.12098 1.41895 0.04877 H-H_ -1.46232 0.86625 -1.25922 H-H_ -1.46232 -0.86625 1.25922 H-H_ 0.0877 -2.49968 -0.15953 H-H_ 2.23561 -1.20828 -0.22599 H-H_ 2.23561 1.20828 0.22599 H-H_ 0.0877 2.49968 0.15953 H-H_ -2.00146 -1.26636 -0.37979 H-H_ -2.00146 1.26635 0.37979 Include all MM classes MM sanity checks: All charges sum to: 0.00000000 Charges of atoms sum to: 0.00000000 MMInit generated parameter data with length LenPar= 2395. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061003 -1.202177 0.747845 -0.184509 2 6 10061003 -1.202176 -0.747847 0.184509 3 6 10061000 0.120985 -1.418944 -0.048774 4 6 10061000 1.271271 -0.727932 -0.080294 5 6 10061000 1.271270 0.727934 0.080294 6 6 10061000 0.120983 1.418945 0.048774 7 1 10011000 -1.462317 0.866247 -1.259218 8 1 10011000 -1.462315 -0.866249 1.259218 9 1 10011000 0.087703 -2.499678 -0.159526 10 1 10011000 2.235607 -1.208276 -0.225987 11 1 10011000 2.235605 1.208280 0.225987 12 1 10011000 0.087699 2.499678 0.159526 13 1 10011000 -2.001459 -1.266357 -0.379791 14 1 10011000 -2.001461 1.266354 0.379791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540542 0.000000 3 C 2.542470 1.501848 0.000000 4 C 2.882139 2.487661 1.342255 0.000000 5 C 2.487661 2.882139 2.439037 1.464696 0.000000 6 C 1.501848 2.542471 2.839565 2.439037 1.342256 7 H 1.112066 2.181128 3.032180 3.376947 3.047281 8 H 2.181128 1.112066 2.126771 3.047280 3.376947 9 H 3.494398 2.202512 1.086904 2.132181 3.446132 10 H 3.955564 3.492686 2.132466 1.087153 2.184643 11 H 3.492686 3.955565 3.383699 2.184643 1.087153 12 H 2.202512 3.494398 3.924296 3.446132 2.132181 13 H 2.175775 1.107312 2.153514 3.330219 3.860004 14 H 1.107313 2.175775 3.449532 3.860004 3.330220 6 7 8 9 10 6 C 0.000000 7 H 2.126772 0.000000 8 H 3.032181 3.056806 0.000000 9 H 3.924296 3.865402 2.661481 0.000000 10 H 3.383699 4.364156 3.999680 2.507115 0.000000 11 H 2.132466 3.999681 4.364155 4.302448 2.458460 12 H 1.086903 2.661481 3.865402 5.009526 4.302447 13 H 3.449533 2.368980 1.771190 2.436020 4.240254 14 H 2.153515 1.771190 2.368980 4.340330 4.944037 11 12 13 14 11 H 0.000000 12 H 2.507115 0.000000 13 H 4.944037 4.340330 0.000000 14 H 4.240254 2.436020 2.644161 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 10061003 -1.202175 -0.747849 0.184509 2 6 10061003 -1.202178 0.747843 -0.184509 3 6 10061000 0.120981 1.418944 0.048774 4 6 10061000 1.271269 0.727936 0.080294 5 6 10061000 1.271272 -0.727930 -0.080294 6 6 10061000 0.120987 -1.418945 -0.048774 7 1 10011000 -1.462314 -0.866251 1.259218 8 1 10011000 -1.462318 0.866245 -1.259218 9 1 10011000 0.087695 2.499678 0.159526 10 1 10011000 2.235603 1.208283 0.225987 11 1 10011000 2.235609 -1.208273 -0.225987 12 1 10011000 0.087707 -2.499678 -0.159526 13 1 10011000 -2.001463 1.266351 0.379791 14 1 10011000 -2.001457 -1.266360 -0.379791 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0835973 5.0085225 2.6462687 Standard basis: Dummy (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 1 bf 1 - 1 -2.271780855062 -1.413229021493 0.348671479053 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 2 S 1 bf 2 - 2 -2.271787669919 1.413219237648 -0.348671479053 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 3 S 1 bf 3 - 3 0.228620344155 2.681416476735 0.092169502405 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 4 S 1 bf 4 - 4 2.402349880168 1.375599736604 0.151733670114 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 5 S 1 bf 5 - 5 2.402356463246 -1.375588289569 -0.151733670114 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 6 S 1 bf 6 - 6 0.228633080563 -2.681416528780 -0.092169502405 0.1000000000D+01 0.1000000000D+01 Atom H7 Shell 7 S 1 bf 7 - 7 -2.763373522196 -1.636977889032 2.379577161600 0.1000000000D+01 0.1000000000D+01 Atom H8 Shell 8 S 1 bf 8 - 8 -2.763379825471 1.636965077284 -2.379577161600 0.1000000000D+01 0.1000000000D+01 Atom H9 Shell 9 S 1 bf 9 - 9 0.165720189377 4.723707565530 0.301460451075 0.1000000000D+01 0.1000000000D+01 Atom H10 Shell 10 S 1 bf 10 - 10 4.224678024750 2.283323958388 0.427053539592 0.1000000000D+01 0.1000000000D+01 Atom H11 Shell 11 S 1 bf 11 - 11 4.224688309097 -2.283305066384 -0.427053539592 0.1000000000D+01 0.1000000000D+01 Atom H12 Shell 12 S 1 bf 12 - 12 0.165741725574 -4.723706115247 -0.301460451075 0.1000000000D+01 0.1000000000D+01 Atom H13 Shell 13 S 1 bf 13 - 13 -3.782216660191 2.393056483163 0.717700977735 0.1000000000D+01 0.1000000000D+01 Atom H14 Shell 14 S 1 bf 14 - 14 -3.782205699849 -2.393073680573 -0.717700977735 0.1000000000D+01 0.1000000000D+01 Electric Field Lambdas: 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 There are 14 symmetry adapted cartesian basis functions of A symmetry. There are 14 symmetry adapted basis functions of A symmetry. 14 basis functions, 14 primitive gaussians, 14 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 43.7252859526 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. UFF calculation of energy and first derivatives. NRF= 0 NRA= 0 NVA= 14 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.01031170 0.00425717 0.01031170 0.00425717 0.0204451 ---- 2 0 0 F F 1.23D+00 0.01031170 0.00425717 0.01264036 0.00521855 0.0198548 ---- 3 0 0 F T 1.46D+00 0.01015613 0.00446423 0.02717328 0.00947573 0.0195977 ---- 4 0 0 F F 8.92D-01 0.01015613 0.00446423 0.02423875 0.00845241 0.0186944 ---- 5 0 0 F T 2.25D+00 0.01431754 0.00450815 0.04707599 0.01792814 0.0184355 ---- 6 0 0 F F -4.19D-01 0.01431754 0.00450815 0.01973473 0.00751566 0.0181691 ---- 7 0 0 F T 8.14D+00 0.00324744 0.00117352 0.03359767 0.01041248 0.0178769 ---- 8 0 0 T F 2.99D-01 0.00324744 0.00117352 0.01005966 0.00311766 0.0181912 ---- 9 0 0 F T 2.94D+00 0.00190297 0.00083659 0.00560926 0.00311766 0.0178065 ---- 10 0 0 F F -3.32D-01 0.00190297 0.00083659 0.00185967 0.00103361 0.0177847 ---- 11 0 0 F T 3.17D+00 0.00094333 0.00051679 0.00472182 0.00208404 0.0177776 ---- 12 0 0 F F 9.91D-02 0.00094333 0.00051679 0.00046787 0.00020650 0.0177582 ---+ 13 0 0 F T 2.41D+00 0.00169926 0.00055879 0.00557100 0.00229054 0.0177580 ---- 14 0 0 F F -4.23D-01 0.00169926 0.00055879 0.00235624 0.00096878 0.0177538 ---- 15 0 0 F T 2.27D+00 0.00087395 0.00038048 0.00323577 0.00132176 0.0177489 ---- 16 0 0 F F 7.67D-01 0.00087395 0.00038048 0.00248103 0.00101346 0.0177390 ---- 17 0 0 F T 2.03D+00 0.00102862 0.00050663 0.00517012 0.00233522 0.0177367 ---- 18 0 0 F F 6.77D-01 0.00102862 0.00050663 0.00349837 0.00158013 0.0177213 ---- 19 0 0 F T 3.97D+00 0.00092295 0.00044365 0.00785898 0.00391536 0.0177184 ---- 20 0 0 F F -4.52D-01 0.00092295 0.00044365 0.00355131 0.00176927 0.0177155 ---- 21 0 0 F T 2.27D+00 0.00076633 0.00041338 0.00435294 0.00214609 0.0177094 ---- 22 0 0 F F 4.87D-01 0.00076633 0.00041338 0.00211966 0.00104503 0.0176985 ---- 23 0 0 F T 3.10D+00 0.00125363 0.00041323 0.00677492 0.00319112 0.0176972 ---- 24 0 0 F F -1.02D-01 0.00125363 0.00041323 0.00069183 0.00032586 0.0176874 ---- 25 0 0 F T 5.59D+00 0.00059376 0.00026923 0.00662227 0.00286526 0.0176873 ---- 26 0 0 T F 2.49D-01 0.00059376 0.00026923 0.00164655 0.00071241 0.0177045 ---- 27 0 0 F T 1.46D+00 0.00058308 0.00024476 0.00177854 0.00071241 0.0176851 ---- 28 0 0 F F 6.72D+00 0.00058308 0.00024476 0.01194379 0.00478420 0.0176817 ---- 29 0 0 F T 8.13D+00 0.00048313 0.00027482 0.01259469 0.00549661 0.0176711 ---- 30 0 0 F F -2.80D-01 0.00048313 0.00027482 0.00352174 0.00153697 0.0176632 ---- 31 0 0 F T 1.75D+00 0.00121678 0.00049666 0.00868763 0.00395964 0.0176618 ---- 32 0 0 F F 1.31D+00 0.00121678 0.00049666 0.01137013 0.00518226 0.0176475 ---- 33 0 0 F T 4.46D+00 0.00117662 0.00047138 0.02180916 0.00914191 0.0176408 ---- 34 0 0 T F 2.79D-01 0.00117662 0.00047138 0.00608304 0.00254987 0.0176740 ---- 35 0 0 F T 2.82D+00 0.00075261 0.00030612 0.00700102 0.00254987 0.0176350 ---- 36 0 0 F F 1.13D+00 0.00075261 0.00030612 0.00791492 0.00288273 0.0176265 ---- 37 0 0 F T 1.57D+00 0.00165777 0.00059470 0.01498382 0.00543260 0.0176232 ---- 38 0 0 F F 6.87D-01 0.00165777 0.00059470 0.01029038 0.00373093 0.0176067 ---- 39 0 0 F T 5.98D+00 0.00132914 0.00039475 0.02504226 0.00916353 0.0176034 ---- 40 0 0 T F 3.72D-01 0.00132914 0.00039475 0.00931680 0.00340923 0.0176169 ---- 41 0 0 F T 3.19D+00 0.00075469 0.00032308 0.00877831 0.00340923 0.0175961 ---- 42 0 0 F F -2.77D-01 0.00075469 0.00032308 0.00242842 0.00094312 0.0175918 ---- 43 0 0 F T 3.41D+00 0.00052182 0.00025672 0.00608498 0.00246610 0.0175911 ---- 44 0 0 F F 5.40D-01 0.00052182 0.00025672 0.00328474 0.00133123 0.0175847 ---- 45 0 0 F T 6.67D+00 0.00043865 0.00021887 0.00868046 0.00379734 0.0175838 ---- 46 0 0 T F 3.80D-01 0.00043865 0.00021887 0.00329608 0.00144189 0.0175881 ---- 47 0 0 F T 1.74D+01 0.00014414 0.00006576 0.00268838 0.00144189 0.0175813 -+-- 48 0 0 T T 1.00D+00 0.00292685 0.00099592 0.00292685 0.00099592 0.0175990 ---- 49 0 0 T F 5.00D-01 0.00292685 0.00099592 0.00146342 0.00049796 0.0176084 ---- 50 0 0 T F 5.00D-01 0.00292685 0.00099592 0.00073171 0.00024898 0.0175886 ---+ 51 0 0 T F 5.00D-01 0.00292685 0.00099592 0.00036586 0.00012449 0.0175834 --++ 52 0 0 T F 5.00D-01 0.00292685 0.00099592 0.00018293 0.00006224 0.0175819 --++ 53 0 0 T F 5.00D-01 0.00292685 0.00099592 0.00009146 0.00003112 0.0175815 --++ 54 0 0 T F 5.00D-01 0.00292685 0.00099592 0.00004573 0.00001556 0.0175814 --++ 55 0 0 T F 5.00D-01 0.00292685 0.00099592 0.00002287 0.00000778 0.0175813 --++ 56 0 0 T F 5.00D-01 0.00292685 0.00099592 0.00001143 0.00000389 0.0175813 --++ 57 0 0 T F 5.00D-01 0.00292685 0.00099592 0.00000572 0.00000195 0.0175813 --++ 58 0 0 T F 5.00D-01 0.00292685 0.00099592 0.00000286 0.00000097 0.0175813 --++ 59 0 0 T F 5.00D-01 0.00292685 0.00099592 0.00000143 0.00000049 0.0175813 --++ 60 0 0 T F 5.00D-01 0.00292685 0.00099592 0.00000071 0.00000024 0.0175813 --++ 61 0 0 T T 1.00D+00 0.00014492 0.00006599 0.00010032 0.00003842 0.0175813 -+++ 62 0 0 F F 6.33D+00 0.00014492 0.00006599 0.00063502 0.00024320 0.0175812 -+-+ 63 0 0 F T 3.38D+00 0.00026541 0.00008075 0.00082835 0.00028162 0.0175810 ---+ 64 0 0 T T 1.00D+00 0.00096453 0.00024536 0.00096453 0.00024536 0.0175818 ---+ 65 0 0 T F 5.00D-01 0.00096453 0.00024536 0.00048227 0.00012268 0.0175835 ---+ 66 0 0 T F 5.00D-01 0.00096453 0.00024536 0.00024113 0.00006134 0.0175818 --++ 67 0 0 T F 5.00D-01 0.00096453 0.00024536 0.00012057 0.00003067 0.0175813 --++ 68 0 0 T F 5.00D-01 0.00096453 0.00024536 0.00006028 0.00001534 0.0175812 --++ 69 0 0 T F 5.00D-01 0.00096453 0.00024536 0.00003014 0.00000767 0.0175811 --++ 70 0 0 T F 5.00D-01 0.00096453 0.00024536 0.00001507 0.00000383 0.0175811 --++ 71 0 0 T F 5.00D-01 0.00096453 0.00024536 0.00000754 0.00000192 0.0175810 --++ 72 0 0 T F 5.00D-01 0.00096453 0.00024536 0.00000377 0.00000096 0.0175810 --++ 73 0 0 T F 5.00D-01 0.00096453 0.00024536 0.00000188 0.00000048 0.0175810 --++ 74 0 0 T F 5.00D-01 0.00096453 0.00024536 0.00000094 0.00000024 0.0175810 --++ 75 0 0 T T 1.00D+00 0.00026669 0.00008105 0.00006374 0.00003569 0.0175810 --++ 76 0 0 F T 1.00D+00 0.00027915 0.00007690 0.00028182 0.00007727 0.0175810 --++ 77 0 0 F T 2.26D+00 0.00012817 0.00003747 0.00015695 0.00007727 0.0175809 -+++ 78 0 0 T T 1.00D+00 0.00022354 0.00006244 0.00022354 0.00006244 0.0175809 -+++ 79 0 0 T T 1.00D+00 0.00018322 0.00005793 0.00020385 0.00006284 0.0175809 -+++ 80 0 0 T F 5.00D-01 0.00018322 0.00005793 0.00010192 0.00003142 0.0175810 -+++ 81 0 0 T F 5.00D-01 0.00018322 0.00005793 0.00005096 0.00001571 0.0175809 -+++ 82 0 0 T F 5.00D-01 0.00018322 0.00005793 0.00002548 0.00000785 0.0175809 -+++ 83 0 0 T F 5.00D-01 0.00018322 0.00005793 0.00001274 0.00000393 0.0175809 -+++ 84 0 0 T F 5.00D-01 0.00018322 0.00005793 0.00000637 0.00000196 0.0175809 -+++ 85 0 0 T F 5.00D-01 0.00018322 0.00005793 0.00000319 0.00000098 0.0175809 -+++ 86 0 0 T F 5.00D-01 0.00018322 0.00005793 0.00000159 0.00000049 0.0175809 -+++ 87 0 0 T F 5.00D-01 0.00018322 0.00005793 0.00000080 0.00000025 0.0175809 -+++ 88 0 0 T T 1.00D+00 0.00012928 0.00003765 0.00007866 0.00003427 0.0175809 -+++ 89 0 0 F T 1.42D+00 0.00005741 0.00002243 0.00007613 0.00003427 0.0175809 ==== Energy= 1.758087118E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000951 -0.000021502 0.000003030 2 6 -0.000019772 0.000034796 0.000003414 3 6 0.000057407 -0.000025416 -0.000019368 4 6 -0.000043945 0.000015276 0.000000339 5 6 -0.000002389 0.000000763 0.000004118 6 6 0.000024992 -0.000007946 0.000010789 7 1 -0.000005146 -0.000017843 0.000002573 8 1 -0.000003600 0.000017080 -0.000004984 9 1 -0.000007277 0.000005355 0.000042520 10 1 0.000011535 0.000010941 -0.000043215 11 1 0.000000517 -0.000017951 0.000041441 12 1 -0.000003099 0.000008095 -0.000040575 13 1 -0.000003198 0.000018959 -0.000035115 14 1 -0.000005073 -0.000020609 0.000035034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057407 RMS 0.000022428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- unit matrix used. ITU= 0 RFO step: Lambda=-2.11272569D-08 EMin= 1.00000000D+00 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.27736 0.00000 0.00000 0.00000 0.00000 -2.27736 Y1 1.39922 -0.00002 0.00000 -0.00002 -0.00002 1.39919 Z1 -0.40061 0.00000 0.00000 0.00000 0.00000 -0.40061 X2 -2.27735 -0.00002 0.00000 -0.00002 -0.00002 -2.27737 Y2 -1.39923 0.00003 0.00000 0.00003 0.00003 -1.39920 Z2 0.40061 0.00000 0.00000 0.00000 0.00000 0.40061 X3 0.19789 0.00006 0.00000 0.00006 0.00006 0.19795 Y3 -2.68123 -0.00003 0.00000 -0.00003 -0.00003 -2.68126 Z3 -0.17551 -0.00002 0.00000 -0.00002 -0.00002 -0.17553 X4 2.36200 -0.00004 0.00000 -0.00004 -0.00004 2.36195 Y4 -1.37976 0.00002 0.00000 0.00002 0.00002 -1.37974 Z4 -0.18553 0.00000 0.00000 0.00000 0.00000 -0.18553 X5 2.36197 0.00000 0.00000 0.00000 0.00000 2.36197 Y5 1.37975 0.00000 0.00000 0.00000 0.00000 1.37975 Z5 0.18552 0.00000 0.00000 0.00000 0.00000 0.18553 X6 0.19791 0.00002 0.00000 0.00002 0.00002 0.19793 Y6 2.68126 -0.00001 0.00000 -0.00001 -0.00001 2.68126 Z6 0.17552 0.00001 0.00000 0.00001 0.00001 0.17553 X7 -2.62872 -0.00001 0.00000 -0.00001 -0.00001 -2.62873 Y7 1.53593 -0.00002 0.00000 -0.00002 -0.00002 1.53591 Z7 -2.46650 0.00000 0.00000 0.00000 0.00000 -2.46650 X8 -2.62872 0.00000 0.00000 0.00000 0.00000 -2.62873 Y8 -1.53593 0.00002 0.00000 0.00002 0.00002 -1.53592 Z8 2.46651 0.00000 0.00000 0.00000 0.00000 2.46650 X9 0.24241 -0.00001 0.00000 -0.00001 -0.00001 0.24241 Y9 -4.71416 0.00001 0.00000 0.00001 0.00001 -4.71415 Z9 -0.40303 0.00004 0.00000 0.00004 0.00004 -0.40299 X10 4.13829 0.00001 0.00000 0.00001 0.00001 4.13831 Y10 -2.35947 0.00001 0.00000 0.00001 0.00001 -2.35946 Z10 -0.44800 -0.00004 0.00000 -0.00004 -0.00004 -0.44804 X11 4.13830 0.00000 0.00000 0.00000 0.00000 4.13830 Y11 2.35948 -0.00002 0.00000 -0.00002 -0.00002 2.35946 Z11 0.44800 0.00004 0.00000 0.00004 0.00004 0.44804 X12 0.24240 0.00000 0.00000 0.00000 0.00000 0.24240 Y12 4.71414 0.00001 0.00000 0.00001 0.00001 4.71415 Z12 0.40303 -0.00004 0.00000 -0.00004 -0.00004 0.40299 X13 -3.83049 0.00000 0.00000 0.00000 0.00000 -3.83049 Y13 -2.40427 0.00002 0.00000 0.00002 0.00002 -2.40425 Z13 -0.59156 -0.00004 0.00000 -0.00004 -0.00004 -0.59160 X14 -3.83049 -0.00001 0.00000 -0.00001 -0.00001 -3.83049 Y14 2.40427 -0.00002 0.00000 -0.00002 -0.00002 2.40425 Z14 0.59156 0.00004 0.00000 0.00004 0.00004 0.59160 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-1.056363D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061003 -1.205128 0.740433 -0.211996 2 6 10061003 -1.205120 -0.740441 0.211993 3 6 10061000 0.104718 -1.418847 -0.092875 4 6 10061000 1.249916 -0.730136 -0.098176 5 6 10061000 1.249900 0.730131 0.098174 6 6 10061000 0.104727 1.418863 0.092879 7 1 10011000 -1.391060 0.812779 -1.305217 8 1 10011000 -1.391060 -0.812781 1.305218 9 1 10011000 0.128280 -2.494624 -0.213276 10 1 10011000 2.189891 -1.248577 -0.237069 11 1 10011000 2.189893 1.248584 0.237070 12 1 10011000 0.128275 2.494618 0.213276 13 1 10011000 -2.027006 -1.272286 -0.313041 14 1 10011000 -2.027007 1.272284 0.313041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540375 0.000000 3 C 2.528316 1.506272 0.000000 4 C 2.864048 2.474573 1.336349 0.000000 5 C 2.474565 2.864029 2.442549 1.473409 0.000000 6 C 1.506299 2.528336 2.843784 2.442572 1.336338 7 H 1.111278 2.179219 2.947420 3.288205 2.991823 8 H 2.179216 1.111282 2.135259 2.991838 3.288191 9 H 3.499082 2.244096 1.082750 2.093975 3.428422 10 H 3.934838 3.462075 2.097077 1.082417 2.216136 11 H 3.462087 3.934840 3.401765 2.216141 1.082439 12 H 2.244099 3.499078 3.925493 3.428428 2.093969 13 H 2.176404 1.110863 2.148069 3.328409 3.862238 14 H 1.110862 2.176413 3.457052 3.862255 3.328396 6 7 8 9 10 6 C 0.000000 7 H 2.135273 0.000000 8 H 2.947437 3.075194 0.000000 9 H 3.925515 3.799953 2.728152 0.000000 10 H 3.401766 4.267709 3.923236 2.409033 0.000000 11 H 2.097070 3.923239 4.267715 4.297053 2.541775 12 H 1.082727 2.728146 3.799948 5.007442 4.297043 13 H 3.457072 2.395066 1.798426 2.479782 4.217648 14 H 2.148080 1.798426 2.395066 4.371712 4.943642 11 12 13 14 11 H 0.000000 12 H 2.409033 0.000000 13 H 4.943647 4.371706 0.000000 14 H 4.217652 2.479777 2.620462 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 10061003 -1.195903 -0.736761 0.224450 2 6 10061003 -1.195904 0.736754 -0.224448 3 6 10061000 0.113930 1.420213 0.068938 4 6 10061000 1.259132 0.731696 0.085851 5 6 10061000 1.259125 -0.731674 -0.085849 6 6 10061000 0.113957 -1.420227 -0.068942 7 1 10011000 -1.381834 -0.790665 1.318736 8 1 10011000 -1.381843 0.790650 -1.318738 9 1 10011000 0.137485 2.497866 0.171184 10 1 10011000 2.199104 1.252411 0.215983 11 1 10011000 2.199122 -1.252389 -0.215983 12 1 10011000 0.137511 -2.497858 -0.171183 13 1 10011000 -2.017793 1.277371 0.291544 14 1 10011000 -2.017778 -1.277394 -0.291545 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0638480 5.0587783 2.6733507 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RUFF|ZDO|C6H8|ZW4415|13-Mar-2018|0 ||# opt freq uff geom=connectivity gfprint integral=grid=ultrafine pop =full||Title Card Required||0,1|C,-1.2051283948,0.7404332726,-0.211995 6721|C,-1.2051202312,-0.7404411051,0.2119930103|C,0.1047182669,-1.4188 47273,-0.0928747743|C,1.249915556,-0.730136393,-0.0981762616|C,1.24989 95354,0.7301311265,0.0981741454|C,0.1047272509,1.4188633578,0.09287855 05|H,-1.3910601529,0.8127793589,-1.3052172538|H,-1.3910595041,-0.81278 10062,1.3052183058|H,0.1282800684,-2.4946237052,-0.2132762895|H,2.1898 911992,-1.2485772064,-0.2370692208|H,2.1898933275,1.2485839102,0.23706 96865|H,0.1282745087,2.4946178048,0.2132756009|H,-2.0270060366,-1.2722 864074,-0.3130412867|H,-2.0270073933,1.2722842656,0.3130414593||Versio n=EM64W-G09RevD.01|HF=0.0175809|RMSD=0.000e+000|RMSF=2.243e-005|Dipole =0.,0.,0.|PG=C01 [X(C6H8)]||@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 17:44:42 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RUFF/ZDO Freq ------------------------------------------------------------- 1/10=4,18=10,29=7,30=1,38=1,40=1,56=1,64=2/1,3; 2/12=2,40=1/2; 3/5=30,11=1,14=-4,16=1,24=100,25=1,30=1,41=10200000,43=2,70=40000002,71=2,75=-5,116=1,140=1/1; 4/20=10,22=2,24=3/2; 7/8=1,25=1,44=-1/16; 1/10=4,18=10,30=1,64=2/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\Reactant\Zinan_Wang_EX2_REACT1_OPT_PM6_jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2051283948,0.7404332726,-0.2119956721 C,0,-1.2051202312,-0.7404411051,0.2119930103 C,0,0.1047182669,-1.418847273,-0.0928747743 C,0,1.249915556,-0.730136393,-0.0981762616 C,0,1.2498995354,0.7301311265,0.0981741454 C,0,0.1047272509,1.4188633578,0.0928785505 H,0,-1.3910601529,0.8127793589,-1.3052172538 H,0,-1.3910595041,-0.8127810062,1.3052183058 H,0,0.1282800684,-2.4946237052,-0.2132762895 H,0,2.1898911992,-1.2485772064,-0.2370692208 H,0,2.1898933275,1.2485839102,0.2370696865 H,0,0.1282745087,2.4946178048,0.2132756009 H,0,-2.0270060366,-1.2722864074,-0.3130412867 H,0,-2.0270073933,1.2722842656,0.3130414593 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061003 -1.205128 0.740433 -0.211996 2 6 10061003 -1.205120 -0.740441 0.211993 3 6 10061000 0.104718 -1.418847 -0.092875 4 6 10061000 1.249916 -0.730136 -0.098176 5 6 10061000 1.249900 0.730131 0.098174 6 6 10061000 0.104727 1.418863 0.092879 7 1 10011000 -1.391060 0.812779 -1.305217 8 1 10011000 -1.391060 -0.812781 1.305218 9 1 10011000 0.128280 -2.494624 -0.213276 10 1 10011000 2.189891 -1.248577 -0.237069 11 1 10011000 2.189893 1.248584 0.237070 12 1 10011000 0.128275 2.494618 0.213276 13 1 10011000 -2.027006 -1.272286 -0.313041 14 1 10011000 -2.027007 1.272284 0.313041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540375 0.000000 3 C 2.528316 1.506272 0.000000 4 C 2.864048 2.474573 1.336349 0.000000 5 C 2.474565 2.864029 2.442549 1.473409 0.000000 6 C 1.506299 2.528336 2.843784 2.442572 1.336338 7 H 1.111278 2.179219 2.947420 3.288205 2.991823 8 H 2.179216 1.111282 2.135259 2.991838 3.288191 9 H 3.499082 2.244096 1.082750 2.093975 3.428422 10 H 3.934838 3.462075 2.097077 1.082417 2.216136 11 H 3.462087 3.934840 3.401765 2.216141 1.082439 12 H 2.244099 3.499078 3.925493 3.428428 2.093969 13 H 2.176404 1.110863 2.148069 3.328409 3.862238 14 H 1.110862 2.176413 3.457052 3.862255 3.328396 6 7 8 9 10 6 C 0.000000 7 H 2.135273 0.000000 8 H 2.947437 3.075194 0.000000 9 H 3.925515 3.799953 2.728152 0.000000 10 H 3.401766 4.267709 3.923236 2.409033 0.000000 11 H 2.097070 3.923239 4.267715 4.297053 2.541775 12 H 1.082727 2.728146 3.799948 5.007442 4.297043 13 H 3.457072 2.395066 1.798426 2.479782 4.217648 14 H 2.148080 1.798426 2.395066 4.371712 4.943642 11 12 13 14 11 H 0.000000 12 H 2.409033 0.000000 13 H 4.943647 4.371706 0.000000 14 H 4.217652 2.479777 2.620462 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 10061003 -1.195903 -0.736761 0.224450 2 6 10061003 -1.195904 0.736754 -0.224448 3 6 10061000 0.113930 1.420213 0.068938 4 6 10061000 1.259132 0.731696 0.085851 5 6 10061000 1.259125 -0.731674 -0.085849 6 6 10061000 0.113957 -1.420227 -0.068942 7 1 10011000 -1.381834 -0.790665 1.318736 8 1 10011000 -1.381843 0.790650 -1.318738 9 1 10011000 0.137485 2.497866 0.171184 10 1 10011000 2.199104 1.252411 0.215983 11 1 10011000 2.199122 -1.252389 -0.215983 12 1 10011000 0.137511 -2.497858 -0.171183 13 1 10011000 -2.017793 1.277371 0.291544 14 1 10011000 -2.017778 -1.277394 -0.291545 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0638480 5.0587783 2.6733507 Standard basis: Dummy (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 1 bf 1 - 1 -2.259928846829 -1.392275969309 0.424148604876 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 2 S 1 bf 2 - 2 -2.259930803769 1.392263641982 -0.424145159350 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 3 S 1 bf 3 - 3 0.215296987825 2.683812873812 0.130273953666 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 4 S 1 bf 4 - 4 2.379414426333 1.382705504562 0.162235739583 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 5 S 1 bf 5 - 5 2.379401643891 -1.382664219092 -0.162231431712 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 6 S 1 bf 6 - 6 0.215347845501 -2.683839396672 -0.130280943903 0.1000000000D+01 0.1000000000D+01 Atom H7 Shell 7 S 1 bf 7 - 7 -2.611288710743 -1.494139665431 2.492049408129 0.1000000000D+01 0.1000000000D+01 Atom H8 Shell 8 S 1 bf 8 - 8 -2.611305345085 1.494111104076 -2.492052919755 0.1000000000D+01 0.1000000000D+01 Atom H9 Shell 9 S 1 bf 9 - 9 0.259809467369 4.720283350283 0.323489989815 0.1000000000D+01 0.1000000000D+01 Atom H10 Shell 10 S 1 bf 10 - 10 4.155704713880 2.366714130414 0.408149323369 0.1000000000D+01 0.1000000000D+01 Atom H11 Shell 11 S 1 bf 11 - 11 4.155738727194 -2.366673154178 -0.408148818709 0.1000000000D+01 0.1000000000D+01 Atom H12 Shell 12 S 1 bf 12 - 12 0.259858586177 -4.720267629667 -0.323489226888 0.1000000000D+01 0.1000000000D+01 Atom H13 Shell 13 S 1 bf 13 - 13 -3.813076517501 2.413882136431 0.550938309081 0.1000000000D+01 0.1000000000D+01 Atom H14 Shell 14 S 1 bf 14 - 14 -3.813048439003 -2.413924883630 -0.550940644004 0.1000000000D+01 0.1000000000D+01 Electric Field Lambdas: 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 There are 14 symmetry adapted cartesian basis functions of A symmetry. There are 14 symmetry adapted basis functions of A symmetry. 14 basis functions, 14 primitive gaussians, 14 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 43.8106646798 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. UFF calculation of energy, first and second derivatives. Energy= 1.758087118E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Full mass-weighted force constant matrix: Low frequencies --- -2.7716 -0.0007 -0.0004 0.0012 2.9729 4.0691 Low frequencies --- 208.4358 281.3780 487.0374 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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 -- 208.4358 281.3780 487.0374 Red. masses -- 1.7472 2.6062 2.9295 Frc consts -- 0.0447 0.1216 0.4094 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.14 -0.05 0.00 -0.06 0.01 0.01 -0.01 2 6 0.03 -0.05 -0.14 0.05 0.00 -0.06 0.01 -0.01 0.01 3 6 -0.03 -0.01 0.06 -0.02 -0.02 0.21 -0.03 -0.02 0.16 4 6 -0.02 0.00 0.07 0.01 0.02 -0.14 0.01 0.04 -0.24 5 6 -0.02 0.00 -0.07 -0.01 0.02 -0.14 0.01 -0.04 0.24 6 6 -0.03 0.01 -0.06 0.02 -0.02 0.21 -0.03 0.02 -0.16 7 1 0.30 0.27 0.20 -0.32 -0.02 -0.11 0.20 0.06 0.03 8 1 0.30 -0.27 -0.20 0.32 -0.02 -0.11 0.20 -0.06 -0.03 9 1 -0.07 -0.02 0.18 -0.04 -0.04 0.44 -0.04 -0.01 0.13 10 1 -0.03 -0.01 0.19 0.01 0.02 -0.17 0.03 0.09 -0.56 11 1 -0.03 0.01 -0.19 -0.01 0.02 -0.17 0.03 -0.09 0.56 12 1 -0.07 0.02 -0.18 0.04 -0.04 0.44 -0.04 0.01 -0.13 13 1 -0.10 0.02 -0.43 -0.08 0.02 -0.28 -0.09 -0.02 -0.15 14 1 -0.10 -0.02 0.43 0.08 0.02 -0.28 -0.09 0.02 0.15 4 5 6 A A A Frequencies -- 627.1035 708.1180 710.9302 Red. masses -- 1.3294 2.6480 2.5420 Frc consts -- 0.3080 0.7823 0.7570 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.02 0.10 0.13 -0.04 0.12 -0.05 -0.02 2 6 0.06 -0.06 0.02 -0.10 0.13 -0.04 0.12 0.05 0.02 3 6 0.04 0.02 0.03 -0.12 -0.05 0.08 -0.02 0.17 0.05 4 6 0.04 0.04 0.04 -0.10 -0.11 0.03 -0.12 0.04 0.06 5 6 -0.04 0.04 0.04 0.10 -0.11 0.03 -0.12 -0.04 -0.06 6 6 -0.04 0.02 0.03 0.12 -0.04 0.08 -0.02 -0.17 -0.05 7 1 -0.20 -0.14 -0.01 0.08 0.22 -0.04 0.23 -0.07 -0.01 8 1 0.20 -0.14 -0.01 -0.08 0.22 -0.04 0.23 0.07 0.01 9 1 0.07 0.07 -0.46 -0.01 -0.01 -0.37 0.07 0.23 -0.49 10 1 0.08 0.08 -0.41 -0.10 -0.02 -0.45 -0.08 0.02 -0.25 11 1 -0.08 0.08 -0.41 0.10 -0.02 -0.45 -0.08 -0.02 0.25 12 1 -0.07 0.07 -0.47 0.01 -0.01 -0.37 0.07 -0.23 0.49 13 1 -0.01 -0.02 -0.14 -0.10 0.10 0.02 0.05 0.00 -0.05 14 1 0.01 -0.02 -0.14 0.10 0.10 0.02 0.05 0.00 0.05 7 8 9 A A A Frequencies -- 764.9163 879.2676 915.3409 Red. masses -- 1.8071 1.4345 3.3679 Frc consts -- 0.6229 0.6534 1.6625 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.01 0.01 0.04 0.09 0.19 0.12 0.00 2 6 -0.07 -0.04 0.01 -0.01 0.04 0.09 0.19 -0.12 0.00 3 6 0.00 -0.11 0.06 -0.04 0.02 -0.05 -0.06 -0.17 -0.02 4 6 0.06 -0.05 0.09 -0.05 -0.04 -0.03 -0.14 -0.07 -0.02 5 6 0.06 0.05 -0.09 0.05 -0.04 -0.03 -0.14 0.07 0.02 6 6 0.00 0.11 -0.06 0.04 0.02 -0.05 -0.06 0.17 0.02 7 1 0.00 0.08 0.01 -0.38 -0.27 0.02 0.02 -0.01 -0.04 8 1 0.00 -0.08 -0.01 0.38 -0.27 0.02 0.02 0.01 0.04 9 1 0.08 -0.06 -0.58 -0.02 0.02 -0.07 -0.14 -0.18 -0.03 10 1 0.08 0.03 -0.32 -0.08 -0.06 0.22 -0.17 -0.06 -0.04 11 1 0.08 -0.03 0.31 0.08 -0.06 0.22 -0.17 0.06 0.04 12 1 0.08 0.06 0.58 0.02 0.02 -0.07 -0.14 0.18 0.03 13 1 -0.09 -0.01 -0.05 -0.19 0.19 -0.35 0.36 -0.24 0.35 14 1 -0.09 0.01 0.05 0.19 0.19 -0.35 0.36 0.24 -0.35 10 11 12 A A A Frequencies -- 1007.3541 1008.5953 1047.6695 Red. masses -- 2.0155 2.1910 1.2864 Frc consts -- 1.2050 1.3132 0.8319 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.01 -0.02 0.02 0.11 0.01 -0.01 0.01 0.02 2 6 -0.15 -0.01 -0.02 0.02 -0.11 -0.01 0.01 0.01 0.02 3 6 0.04 0.11 0.01 -0.08 0.06 0.01 0.00 -0.01 -0.08 4 6 0.08 -0.05 0.02 0.10 0.14 0.05 -0.01 0.00 0.07 5 6 -0.08 -0.05 0.02 0.10 -0.14 -0.05 0.01 0.00 0.07 6 6 -0.04 0.11 0.01 -0.08 -0.06 -0.01 0.00 -0.01 -0.08 7 1 0.14 -0.20 -0.03 -0.20 0.09 -0.03 -0.06 -0.07 0.01 8 1 -0.14 -0.20 -0.03 -0.20 -0.09 0.03 0.06 -0.07 0.01 9 1 0.11 0.11 0.12 -0.38 0.07 -0.01 -0.09 -0.07 0.47 10 1 0.21 -0.23 -0.11 0.03 0.34 -0.06 0.00 0.10 -0.47 11 1 -0.21 -0.23 -0.11 0.03 -0.34 0.06 0.00 0.10 -0.47 12 1 -0.11 0.11 0.12 -0.38 -0.07 0.01 0.10 -0.07 0.47 13 1 -0.40 -0.24 -0.16 0.02 -0.31 0.19 0.02 0.10 -0.07 14 1 0.40 -0.24 -0.16 0.02 0.31 -0.19 -0.02 0.10 -0.07 13 14 15 A A A Frequencies -- 1054.8508 1096.9482 1160.3361 Red. masses -- 1.4094 1.7006 4.0589 Frc consts -- 0.9240 1.2056 3.2198 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.11 0.00 -0.03 0.13 0.15 0.09 0.02 2 6 0.00 -0.03 0.11 0.00 0.03 -0.13 -0.15 0.09 0.02 3 6 -0.02 -0.02 0.00 -0.01 0.00 0.09 0.04 -0.24 -0.01 4 6 0.02 0.02 -0.07 0.01 0.01 -0.07 0.17 0.14 0.01 5 6 0.02 -0.02 0.07 0.01 -0.01 0.07 -0.17 0.14 0.01 6 6 -0.02 0.02 0.00 -0.01 0.00 -0.09 -0.04 -0.24 -0.01 7 1 0.26 0.16 -0.07 -0.29 -0.27 0.10 0.00 -0.01 -0.02 8 1 0.26 -0.16 0.07 -0.29 0.27 -0.10 0.00 -0.01 -0.02 9 1 -0.05 0.01 -0.29 0.08 0.04 -0.32 -0.03 -0.28 -0.12 10 1 -0.04 -0.01 0.51 -0.01 -0.04 0.37 0.12 0.30 0.11 11 1 -0.04 0.01 -0.51 -0.01 0.04 -0.37 -0.12 0.30 0.11 12 1 -0.05 -0.01 0.29 0.08 -0.04 0.32 0.03 -0.28 -0.12 13 1 -0.15 -0.05 -0.10 0.18 0.00 0.16 -0.21 0.25 -0.20 14 1 -0.15 0.05 0.10 0.18 0.00 -0.16 0.21 0.25 -0.20 16 17 18 A A A Frequencies -- 1200.9752 1346.4493 1356.2276 Red. masses -- 1.5794 1.4530 1.1332 Frc consts -- 1.3422 1.5520 1.2280 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.10 0.00 0.03 0.00 -0.01 0.00 0.01 -0.02 2 6 0.02 0.10 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.02 3 6 -0.07 -0.08 -0.03 0.09 -0.02 0.02 0.03 -0.01 0.03 4 6 0.04 0.05 0.02 -0.10 0.02 0.00 -0.03 0.05 0.00 5 6 0.04 -0.05 -0.02 0.10 0.02 0.00 -0.03 -0.05 0.00 6 6 -0.07 0.08 0.03 -0.09 -0.02 0.02 0.03 0.01 -0.03 7 1 0.26 -0.34 0.02 0.15 -0.19 -0.01 -0.20 0.40 -0.04 8 1 0.26 0.34 -0.02 -0.15 -0.19 -0.01 -0.20 -0.40 0.04 9 1 -0.26 -0.09 -0.03 0.52 -0.03 0.06 0.13 -0.01 0.00 10 1 -0.06 0.25 -0.01 -0.26 0.26 0.01 -0.13 0.22 0.03 11 1 -0.06 -0.25 0.01 0.26 0.26 0.01 -0.13 -0.22 -0.03 12 1 -0.26 0.09 0.03 -0.52 -0.03 0.06 0.13 0.01 0.00 13 1 0.13 0.35 -0.08 -0.07 -0.03 -0.04 0.25 0.39 0.02 14 1 0.13 -0.35 0.08 0.07 -0.03 -0.04 0.25 -0.39 -0.02 19 20 21 A A A Frequencies -- 1410.7053 1413.4791 1467.0418 Red. masses -- 1.0641 1.3165 1.0970 Frc consts -- 1.2477 1.5497 1.3911 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.01 -0.01 -0.01 -0.03 -0.05 0.02 2 6 0.00 0.00 0.03 0.01 0.01 0.01 0.03 -0.05 0.02 3 6 0.02 -0.01 -0.03 -0.07 0.04 0.01 0.01 0.01 0.00 4 6 -0.01 0.00 0.00 0.05 -0.07 -0.01 -0.01 0.00 0.00 5 6 0.01 0.00 0.00 0.05 0.07 0.01 0.01 0.00 0.00 6 6 -0.02 -0.01 -0.03 -0.07 -0.04 -0.01 -0.01 0.01 0.00 7 1 -0.28 0.46 0.02 -0.06 0.21 -0.02 0.37 0.31 0.12 8 1 0.28 0.46 0.02 -0.06 -0.21 0.02 -0.37 0.31 0.12 9 1 0.07 -0.02 0.02 -0.33 0.07 -0.04 -0.03 0.01 0.00 10 1 -0.05 0.07 -0.01 0.24 -0.40 -0.02 -0.01 -0.01 0.00 11 1 0.05 0.07 -0.01 0.24 0.40 0.02 0.01 -0.01 0.00 12 1 -0.07 -0.02 0.02 -0.33 -0.07 0.04 0.03 0.01 0.00 13 1 -0.25 -0.35 0.00 0.20 0.26 0.05 -0.09 0.20 -0.45 14 1 0.25 -0.35 0.00 0.20 -0.26 -0.05 0.09 0.20 -0.45 22 23 24 A A A Frequencies -- 1502.2666 1608.8884 1707.2099 Red. masses -- 1.1359 1.4056 1.8528 Frc consts -- 1.5104 2.1437 3.1816 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.03 -0.09 0.09 0.00 -0.04 0.18 -0.02 2 6 0.07 -0.01 0.03 0.09 0.09 0.00 -0.04 -0.18 0.02 3 6 0.00 -0.01 0.00 0.02 -0.02 0.00 -0.02 0.03 -0.01 4 6 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 0.04 0.01 5 6 -0.01 0.01 0.00 0.00 -0.02 0.00 0.00 -0.04 -0.01 6 6 0.00 0.01 0.00 -0.02 -0.02 0.00 -0.02 -0.03 0.01 7 1 -0.44 -0.16 -0.15 0.27 -0.26 0.06 0.17 -0.41 -0.03 8 1 -0.44 0.16 0.15 -0.27 -0.26 0.06 0.17 0.41 0.03 9 1 -0.11 -0.01 -0.02 -0.32 -0.02 -0.05 0.26 0.04 0.05 10 1 -0.01 -0.01 0.00 -0.09 0.14 0.01 0.12 -0.15 -0.01 11 1 -0.01 0.01 0.00 0.09 0.14 0.01 0.12 0.15 0.01 12 1 -0.11 0.01 0.02 0.32 -0.02 -0.05 0.26 -0.04 -0.05 13 1 -0.16 0.06 -0.46 -0.24 -0.38 -0.07 0.23 0.30 -0.12 14 1 -0.16 -0.06 0.46 0.24 -0.38 -0.07 0.23 -0.30 0.12 25 26 27 A A A Frequencies -- 1744.9633 1797.2073 1869.9840 Red. masses -- 1.4855 1.8588 2.3838 Frc consts -- 2.6650 3.5374 4.9114 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.01 -0.06 0.05 0.01 0.00 -0.04 0.01 2 6 0.06 0.03 0.01 -0.06 -0.05 -0.01 0.00 0.04 -0.01 3 6 -0.06 -0.05 -0.02 0.17 0.02 0.02 0.07 -0.08 0.00 4 6 -0.04 0.09 0.01 -0.05 -0.03 -0.01 -0.08 0.21 0.02 5 6 0.04 0.09 0.01 -0.05 0.03 0.01 -0.08 -0.21 -0.02 6 6 0.06 -0.05 -0.02 0.17 -0.02 -0.02 0.07 0.08 0.00 7 1 0.09 -0.07 0.04 0.09 -0.11 0.04 -0.02 0.06 0.02 8 1 -0.09 -0.07 0.04 0.09 0.11 -0.04 -0.02 -0.06 -0.02 9 1 0.32 -0.10 0.03 -0.62 0.07 -0.08 -0.11 -0.14 -0.03 10 1 0.28 -0.49 -0.05 -0.16 0.08 0.01 0.36 -0.51 -0.04 11 1 -0.28 -0.49 -0.05 -0.16 -0.08 -0.01 0.36 0.51 0.04 12 1 -0.32 -0.10 0.03 -0.62 -0.07 0.08 -0.11 0.14 0.03 13 1 -0.07 -0.15 -0.04 0.04 0.09 0.03 -0.07 -0.05 0.03 14 1 0.07 -0.15 -0.04 0.04 -0.09 -0.03 -0.07 0.05 -0.03 28 29 30 A A A Frequencies -- 1875.3823 2877.1884 2887.8522 Red. masses -- 2.3183 1.0800 1.0804 Frc consts -- 4.8040 5.2675 5.3085 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.01 0.05 0.02 -0.03 0.04 0.03 -0.02 2 6 -0.07 -0.01 -0.01 -0.05 0.02 -0.03 0.04 -0.03 0.02 3 6 0.17 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.14 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.14 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.17 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 0.03 -0.05 -0.10 -0.03 0.51 -0.09 -0.04 0.48 8 1 0.06 0.03 -0.05 0.10 -0.03 0.51 -0.09 0.04 -0.48 9 1 -0.50 -0.02 -0.07 -0.01 0.01 0.00 0.01 0.00 0.00 10 1 0.04 -0.40 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 -0.04 -0.40 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.50 -0.02 -0.07 0.01 0.01 0.00 0.01 0.00 0.00 13 1 -0.02 0.08 0.05 0.36 -0.23 -0.22 -0.38 0.26 0.22 14 1 0.02 0.08 0.05 -0.36 -0.23 -0.22 -0.38 -0.26 -0.22 31 32 33 A A A Frequencies -- 2947.9069 2947.9710 3033.3591 Red. masses -- 1.1252 1.1161 1.1111 Frc consts -- 5.7613 5.7145 6.0233 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.07 0.03 0.02 0.06 0.00 0.00 0.00 2 6 -0.02 0.02 0.07 -0.03 0.02 0.06 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 7 1 -0.08 -0.01 0.50 0.07 0.03 -0.48 0.00 0.00 -0.01 8 1 -0.08 0.01 -0.50 -0.07 0.03 -0.47 0.00 0.00 0.01 9 1 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.20 -0.02 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.58 0.34 0.08 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.58 -0.34 -0.08 12 1 0.00 0.01 0.00 0.01 -0.02 0.00 -0.02 0.20 0.02 13 1 0.36 -0.24 -0.24 0.37 -0.25 -0.24 0.00 0.01 0.00 14 1 0.36 0.23 0.23 -0.38 -0.25 -0.24 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3034.4757 3037.7717 3037.8761 Red. masses -- 1.1129 1.1162 1.1102 Frc consts -- 6.0379 6.0690 6.0367 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.07 -0.01 4 6 0.02 0.01 0.00 -0.06 -0.03 -0.01 -0.02 0.00 0.00 5 6 -0.02 0.01 0.00 0.06 -0.03 -0.01 -0.02 0.00 0.00 6 6 0.00 -0.07 -0.01 -0.01 -0.02 0.00 0.00 0.07 0.01 7 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.67 0.06 -0.01 0.20 0.02 0.01 0.67 0.06 10 1 -0.16 -0.10 -0.02 0.59 0.31 0.08 0.18 0.09 0.02 11 1 0.16 -0.10 -0.02 -0.59 0.31 0.08 0.18 -0.09 -0.02 12 1 -0.02 0.67 0.06 0.01 0.19 0.02 0.01 -0.67 -0.06 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 356.39719 356.75435 675.08584 X -0.00002 1.00000 0.00000 Y 1.00000 0.00002 0.00062 Z -0.00062 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24303 0.24278 0.12830 Rotational constants (GHZ): 5.06385 5.05878 2.67335 Zero-point vibrational energy 335334.0 (Joules/Mol) 80.14674 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 299.89 404.84 700.74 902.26 1018.82 (Kelvin) 1022.87 1100.54 1265.07 1316.97 1449.36 1451.14 1507.36 1517.69 1578.26 1669.46 1727.93 1937.24 1951.31 2029.69 2033.68 2110.74 2161.42 2314.83 2456.29 2510.61 2585.78 2690.49 2698.25 4139.63 4154.97 4241.38 4241.47 4364.32 4365.93 4370.67 4370.82 Zero-point correction= 0.127722 (Hartree/Particle) Thermal correction to Energy= 0.132588 Thermal correction to Enthalpy= 0.133533 Thermal correction to Gibbs Free Energy= 0.099602 Sum of electronic and zero-point Energies= 0.145303 Sum of electronic and thermal Energies= 0.150169 Sum of electronic and thermal Enthalpies= 0.151114 Sum of electronic and thermal Free Energies= 0.117183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 83.201 17.992 71.414 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.954 Vibrational 81.423 12.030 6.404 Vibration 1 0.642 1.828 2.057 Vibration 2 0.681 1.708 1.525 Vibration 3 0.843 1.279 0.691 Q Log10(Q) Ln(Q) Total Bot 0.153618D-45 -45.813557 -105.489614 Total V=0 0.859693D+13 12.934343 29.782426 Vib (Bot) 0.520194D-58 -58.283835 -134.203489 Vib (Bot) 1 0.953485D+00 -0.020686 -0.047632 Vib (Bot) 2 0.682789D+00 -0.165713 -0.381569 Vib (Bot) 3 0.341317D+00 -0.466842 -1.074944 Vib (V=0) 0.291116D+01 0.464066 1.068551 Vib (V=0) 1 0.157663D+01 0.197730 0.455290 Vib (V=0) 2 0.134629D+01 0.129138 0.297350 Vib (V=0) 3 0.110539D+01 0.043516 0.100198 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.104876D+06 5.020678 11.560538 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000951 -0.000021502 0.000003030 2 6 -0.000019772 0.000034796 0.000003414 3 6 0.000057407 -0.000025416 -0.000019368 4 6 -0.000043945 0.000015276 0.000000339 5 6 -0.000002389 0.000000763 0.000004118 6 6 0.000024992 -0.000007946 0.000010789 7 1 -0.000005146 -0.000017843 0.000002573 8 1 -0.000003600 0.000017080 -0.000004984 9 1 -0.000007277 0.000005355 0.000042520 10 1 0.000011535 0.000010941 -0.000043215 11 1 0.000000517 -0.000017951 0.000041441 12 1 -0.000003099 0.000008095 -0.000040575 13 1 -0.000003198 0.000018959 -0.000035115 14 1 -0.000005073 -0.000020609 0.000035034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057407 RMS 0.000022428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00284 0.00771 0.02083 0.02361 0.04361 Eigenvalues --- 0.05444 0.06147 0.06534 0.06606 0.07666 Eigenvalues --- 0.08225 0.08474 0.08703 0.09259 0.10387 Eigenvalues --- 0.13053 0.13394 0.14274 0.18387 0.18480 Eigenvalues --- 0.20114 0.23349 0.34501 0.40949 0.42458 Eigenvalues --- 0.59124 0.61928 0.73810 0.86441 0.90833 Eigenvalues --- 1.00074 1.03592 1.15530 1.24141 1.47988 Eigenvalues --- 1.51007 Angle between quadratic step and forces= 64.69 degrees. Linear search not attempted -- first point. TrRot= 0.000023 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.27736 0.00000 0.00000 -0.00014 -0.00011 -2.27748 Y1 1.39922 -0.00002 0.00000 0.00022 0.00022 1.39944 Z1 -0.40061 0.00000 0.00000 0.00089 0.00089 -0.39973 X2 -2.27735 -0.00002 0.00000 -0.00015 -0.00013 -2.27747 Y2 -1.39923 0.00003 0.00000 -0.00021 -0.00021 -1.39944 Z2 0.40061 0.00000 0.00000 -0.00088 -0.00088 0.39973 X3 0.19789 0.00006 0.00000 0.00039 0.00041 0.19830 Y3 -2.68123 -0.00003 0.00000 -0.00015 -0.00015 -2.68139 Z3 -0.17551 -0.00002 0.00000 0.00095 0.00095 -0.17456 X4 2.36200 -0.00004 0.00000 0.00014 0.00017 2.36216 Y4 -1.37976 0.00002 0.00000 0.00007 0.00007 -1.37969 Z4 -0.18553 0.00000 0.00000 0.00008 0.00008 -0.18545 X5 2.36197 0.00000 0.00000 0.00017 0.00019 2.36216 Y5 1.37975 0.00000 0.00000 -0.00006 -0.00006 1.37969 Z5 0.18552 0.00000 0.00000 -0.00007 -0.00007 0.18545 X6 0.19791 0.00002 0.00000 0.00037 0.00039 0.19830 Y6 2.68126 -0.00001 0.00000 0.00012 0.00012 2.68139 Z6 0.17552 0.00001 0.00000 -0.00096 -0.00096 0.17456 X7 -2.62872 -0.00001 0.00000 -0.00249 -0.00247 -2.63119 Y7 1.53593 -0.00002 0.00000 0.00151 0.00151 1.53744 Z7 -2.46650 0.00000 0.00000 0.00138 0.00138 -2.46512 X8 -2.62872 0.00000 0.00000 -0.00249 -0.00247 -2.63119 Y8 -1.53593 0.00002 0.00000 -0.00151 -0.00151 -1.53745 Z8 2.46651 0.00000 0.00000 -0.00139 -0.00139 2.46512 X9 0.24241 -0.00001 0.00000 0.00070 0.00072 0.24313 Y9 -4.71416 0.00001 0.00000 -0.00034 -0.00034 -4.71450 Z9 -0.40303 0.00004 0.00000 0.00298 0.00298 -0.40006 X10 4.13829 0.00001 0.00000 0.00023 0.00025 4.13854 Y10 -2.35947 0.00001 0.00000 0.00031 0.00031 -2.35916 Z10 -0.44800 -0.00004 0.00000 -0.00051 -0.00051 -0.44850 X11 4.13830 0.00000 0.00000 0.00022 0.00024 4.13854 Y11 2.35948 -0.00002 0.00000 -0.00031 -0.00031 2.35917 Z11 0.44800 0.00004 0.00000 0.00051 0.00051 0.44850 X12 0.24240 0.00000 0.00000 0.00070 0.00072 0.24313 Y12 4.71414 0.00001 0.00000 0.00035 0.00035 4.71450 Z12 0.40303 -0.00004 0.00000 -0.00298 -0.00298 0.40005 X13 -3.83049 0.00000 0.00000 0.00102 0.00104 -3.82945 Y13 -2.40427 0.00002 0.00000 0.00055 0.00055 -2.40372 Z13 -0.59156 -0.00004 0.00000 -0.00356 -0.00356 -0.59512 X14 -3.83049 -0.00001 0.00000 0.00101 0.00104 -3.82945 Y14 2.40427 -0.00002 0.00000 -0.00055 -0.00055 2.40372 Z14 0.59156 0.00004 0.00000 0.00356 0.00356 0.59512 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 17:44:44 2018.