Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70504/Gau-2975.inp -scrdir=/home/scan-user-1/run/70504/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 2976. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 28-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3712843.cx1b/rwf --------------------------------------- # opt hf/3-21g nosymm geom=connectivity --------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- hexadiene optimiisation ----------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.8463 -0.41791 2.2086 H -2.55818 -1.10195 1.75307 C -1.42225 0.97367 1.57879 H -1.76366 1.73695 2.25676 H -0.36336 1.02789 1.51474 C -1.9346 1.15923 0.14312 H -2.90288 0.7068 0.09185 C -2.05874 2.54774 -0.4405 H -1.30268 2.88648 -1.07897 C -3.19367 3.21515 -0.02902 H -3.67041 2.8437 0.82878 C -1.25481 -0.64355 3.4014 H -0.75508 0.24841 3.70933 H -3.65509 4.04372 -0.52618 H -1.26659 -1.55178 3.98128 H -1.28421 0.60308 -0.49921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 estimate D2E/DX2 ! ! R2 R(1,3) 1.5852 estimate D2E/DX2 ! ! R3 R(1,12) 1.3504 estimate D2E/DX2 ! ! R4 R(3,4) 1.0765 estimate D2E/DX2 ! ! R5 R(3,5) 1.0622 estimate D2E/DX2 ! ! R6 R(3,6) 1.5356 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.5113 estimate D2E/DX2 ! ! R9 R(6,16) 1.07 estimate D2E/DX2 ! ! R10 R(8,9) 1.046 estimate D2E/DX2 ! ! R11 R(8,10) 1.3794 estimate D2E/DX2 ! ! R12 R(10,11) 1.0493 estimate D2E/DX2 ! ! R13 R(10,14) 1.0708 estimate D2E/DX2 ! ! R14 R(12,13) 1.0678 estimate D2E/DX2 ! ! R15 R(12,15) 1.0776 estimate D2E/DX2 ! ! A1 A(2,1,3) 124.1225 estimate D2E/DX2 ! ! A2 A(2,1,12) 123.4848 estimate D2E/DX2 ! ! A3 A(3,1,12) 112.3618 estimate D2E/DX2 ! ! A4 A(1,3,4) 106.701 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.5984 estimate D2E/DX2 ! ! A6 A(1,3,6) 112.847 estimate D2E/DX2 ! ! A7 A(4,3,5) 108.5386 estimate D2E/DX2 ! ! A8 A(4,3,6) 113.4108 estimate D2E/DX2 ! ! A9 A(5,3,6) 105.6679 estimate D2E/DX2 ! ! A10 A(3,6,7) 107.1958 estimate D2E/DX2 ! ! A11 A(3,6,8) 119.9653 estimate D2E/DX2 ! ! A12 A(3,6,16) 107.1958 estimate D2E/DX2 ! ! A13 A(7,6,8) 107.1958 estimate D2E/DX2 ! ! A14 A(7,6,16) 107.5488 estimate D2E/DX2 ! ! A15 A(8,6,16) 107.1958 estimate D2E/DX2 ! ! A16 A(6,8,9) 118.2878 estimate D2E/DX2 ! ! A17 A(6,8,10) 113.3853 estimate D2E/DX2 ! ! A18 A(9,8,10) 128.3248 estimate D2E/DX2 ! ! A19 A(8,10,11) 116.5123 estimate D2E/DX2 ! ! A20 A(8,10,14) 126.1867 estimate D2E/DX2 ! ! A21 A(11,10,14) 117.2377 estimate D2E/DX2 ! ! A22 A(1,12,13) 108.6711 estimate D2E/DX2 ! ! A23 A(1,12,15) 127.6877 estimate D2E/DX2 ! ! A24 A(13,12,15) 123.6397 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 115.4784 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -127.187 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -9.7297 estimate D2E/DX2 ! ! D4 D(12,1,3,4) -62.5559 estimate D2E/DX2 ! ! D5 D(12,1,3,5) 54.7787 estimate D2E/DX2 ! ! D6 D(12,1,3,6) 172.236 estimate D2E/DX2 ! ! D7 D(2,1,12,13) -169.2055 estimate D2E/DX2 ! ! D8 D(2,1,12,15) 10.3659 estimate D2E/DX2 ! ! D9 D(3,1,12,13) 8.8434 estimate D2E/DX2 ! ! D10 D(3,1,12,15) -171.5851 estimate D2E/DX2 ! ! D11 D(1,3,6,7) 36.3556 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 158.7433 estimate D2E/DX2 ! ! D13 D(1,3,6,16) -78.869 estimate D2E/DX2 ! ! D14 D(4,3,6,7) -85.1268 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 37.2609 estimate D2E/DX2 ! ! D16 D(4,3,6,16) 159.6487 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 156.1046 estimate D2E/DX2 ! ! D18 D(5,3,6,8) -81.5077 estimate D2E/DX2 ! ! D19 D(5,3,6,16) 40.8801 estimate D2E/DX2 ! ! D20 D(3,6,8,9) 99.9606 estimate D2E/DX2 ! ! D21 D(3,6,8,10) -79.5545 estimate D2E/DX2 ! ! D22 D(7,6,8,9) -137.6517 estimate D2E/DX2 ! ! D23 D(7,6,8,10) 42.8332 estimate D2E/DX2 ! ! D24 D(16,6,8,9) -22.4271 estimate D2E/DX2 ! ! D25 D(16,6,8,10) 158.0578 estimate D2E/DX2 ! ! D26 D(6,8,10,11) 18.0803 estimate D2E/DX2 ! ! D27 D(6,8,10,14) -158.9312 estimate D2E/DX2 ! ! D28 D(9,8,10,11) -161.3754 estimate D2E/DX2 ! ! D29 D(9,8,10,14) 21.613 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.846299 -0.417905 2.208599 2 1 0 -2.558182 -1.101954 1.753075 3 6 0 -1.422254 0.973668 1.578790 4 1 0 -1.763661 1.736952 2.256762 5 1 0 -0.363358 1.027886 1.514742 6 6 0 -1.934597 1.159228 0.143125 7 1 0 -2.902883 0.706799 0.091846 8 6 0 -2.058739 2.547736 -0.440502 9 1 0 -1.302676 2.886476 -1.078973 10 6 0 -3.193667 3.215148 -0.029019 11 1 0 -3.670409 2.843704 0.828782 12 6 0 -1.254813 -0.643553 3.401405 13 1 0 -0.755077 0.248414 3.709330 14 1 0 -3.655086 4.043719 -0.526184 15 1 0 -1.266592 -1.551777 3.981284 16 1 0 -1.284209 0.603082 -0.499212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087291 0.000000 3 C 1.585228 2.372533 0.000000 4 H 2.156978 2.990710 1.076479 0.000000 5 H 2.184231 3.067616 1.062216 1.736150 0.000000 6 C 2.600256 2.844950 1.535598 2.197827 2.089827 7 H 2.619536 2.479936 2.115297 2.654411 2.928637 8 C 3.982197 4.287360 2.638246 2.831903 3.001207 9 H 4.692824 5.050184 3.276712 3.558236 3.326265 10 C 4.474529 4.713498 3.278290 3.074861 3.895891 11 H 3.983637 4.202330 3.018899 2.626731 3.834622 12 C 1.350392 2.150789 2.442409 2.689969 2.673555 13 H 1.971532 2.983557 2.347407 2.311480 2.361618 14 H 5.536861 5.733773 4.340699 4.079638 4.908778 15 H 2.182690 2.614472 3.489137 3.746570 3.681619 16 H 2.947983 3.098863 2.115297 3.018431 2.254869 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.511285 2.094044 0.000000 9 H 2.208219 2.946604 1.045955 0.000000 10 C 2.416960 2.528039 1.379427 2.187756 0.000000 11 H 2.514086 2.387161 2.072718 3.040974 1.049322 12 C 3.785303 3.936085 5.058742 5.704137 5.515118 13 H 3.865058 4.231947 4.920114 5.494278 5.359429 14 H 3.424666 3.476033 2.189436 2.679294 1.070799 15 H 4.746288 4.786056 6.081586 6.730943 6.520714 16 H 1.070000 1.726330 2.094044 2.355918 3.269557 11 12 13 14 15 11 H 0.000000 12 C 4.961296 0.000000 13 H 4.851005 1.067782 0.000000 14 H 1.810029 6.569458 6.383883 0.000000 15 H 5.919194 1.077622 1.891109 7.571772 0.000000 16 H 3.532409 4.095092 4.256477 4.178488 4.971778 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 11.5137356 1.4505655 1.4046301 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8383314628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.642566151 A.U. after 12 cycles Convg = 0.9879D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.18197 -11.17923 -11.16816 -11.16314 -11.15935 Alpha occ. eigenvalues -- -11.15890 -1.09404 -1.04543 -0.96356 -0.85861 Alpha occ. eigenvalues -- -0.76771 -0.75788 -0.66055 -0.63461 -0.60305 Alpha occ. eigenvalues -- -0.58112 -0.55017 -0.51331 -0.51118 -0.48814 Alpha occ. eigenvalues -- -0.46254 -0.35223 -0.33588 Alpha virt. eigenvalues -- 0.15707 0.17457 0.27837 0.30039 0.30484 Alpha virt. eigenvalues -- 0.30830 0.33977 0.35033 0.36442 0.37606 Alpha virt. eigenvalues -- 0.38551 0.41307 0.47642 0.49481 0.50375 Alpha virt. eigenvalues -- 0.54645 0.57797 0.88324 0.90103 0.94884 Alpha virt. eigenvalues -- 0.97003 0.97515 0.99454 1.04404 1.05370 Alpha virt. eigenvalues -- 1.07492 1.08550 1.09631 1.11418 1.14857 Alpha virt. eigenvalues -- 1.16229 1.21916 1.30161 1.32768 1.34344 Alpha virt. eigenvalues -- 1.36297 1.37046 1.39482 1.40698 1.41829 Alpha virt. eigenvalues -- 1.46999 1.48156 1.57138 1.60806 1.63887 Alpha virt. eigenvalues -- 1.72116 1.76801 2.01692 2.10790 2.16332 Alpha virt. eigenvalues -- 2.56335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.317852 0.390050 0.296072 -0.047201 -0.042200 -0.060177 2 H 0.390050 0.441185 -0.024342 0.001305 0.001064 -0.000945 3 C 0.296072 -0.024342 5.440031 0.382781 0.389016 0.216907 4 H -0.047201 0.001305 0.382781 0.489417 -0.025134 -0.035536 5 H -0.042200 0.001064 0.389016 -0.025134 0.496685 -0.051717 6 C -0.060177 -0.000945 0.216907 -0.035536 -0.051717 5.494618 7 H -0.003043 0.001887 -0.051647 0.000004 0.003816 0.400392 8 C 0.003172 -0.000014 -0.062307 -0.002639 0.001793 0.270663 9 H -0.000033 0.000000 0.001846 0.000032 0.000068 -0.037490 10 C -0.000164 -0.000006 0.002206 0.002057 0.000097 -0.124207 11 H -0.000087 0.000001 0.001170 0.001053 -0.000018 -0.005866 12 C 0.509652 -0.034273 -0.110537 -0.001844 -0.003099 0.004238 13 H -0.084549 0.002647 -0.005455 0.001628 0.000480 0.000267 14 H 0.000001 0.000000 -0.000038 -0.000008 0.000000 0.002870 15 H -0.035792 -0.000625 0.002240 -0.000021 0.000041 -0.000047 16 H 0.000906 0.000348 -0.046314 0.002977 -0.004989 0.389056 7 8 9 10 11 12 1 C -0.003043 0.003172 -0.000033 -0.000164 -0.000087 0.509652 2 H 0.001887 -0.000014 0.000000 -0.000006 0.000001 -0.034273 3 C -0.051647 -0.062307 0.001846 0.002206 0.001170 -0.110537 4 H 0.000004 -0.002639 0.000032 0.002057 0.001053 -0.001844 5 H 0.003816 0.001793 0.000068 0.000097 -0.000018 -0.003099 6 C 0.400392 0.270663 -0.037490 -0.124207 -0.005866 0.004238 7 H 0.495871 -0.048197 0.001784 -0.007272 0.000403 0.000173 8 C -0.048197 5.303258 0.399570 0.534251 -0.062801 -0.000066 9 H 0.001784 0.399570 0.426869 -0.024945 0.001770 0.000001 10 C -0.007272 0.534251 -0.024945 5.229507 0.404964 0.000001 11 H 0.000403 -0.062801 0.001770 0.404964 0.471355 0.000001 12 C 0.000173 -0.000066 0.000001 0.000001 0.000001 5.259001 13 H 0.000008 -0.000007 0.000000 0.000000 0.000000 0.412199 14 H 0.000099 -0.038122 -0.000902 0.386903 -0.024310 0.000000 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.390032 16 H -0.026264 -0.046487 -0.002558 0.004390 0.000196 -0.000029 13 14 15 16 1 C -0.084549 0.000001 -0.035792 0.000906 2 H 0.002647 0.000000 -0.000625 0.000348 3 C -0.005455 -0.000038 0.002240 -0.046314 4 H 0.001628 -0.000008 -0.000021 0.002977 5 H 0.000480 0.000000 0.000041 -0.004989 6 C 0.000267 0.002870 -0.000047 0.389056 7 H 0.000008 0.000099 -0.000001 -0.026264 8 C -0.000007 -0.038122 0.000000 -0.046487 9 H 0.000000 -0.000902 0.000000 -0.002558 10 C 0.000000 0.386903 0.000000 0.004390 11 H 0.000000 -0.024310 0.000000 0.000196 12 C 0.412199 0.000000 0.390032 -0.000029 13 H 0.480495 0.000000 -0.015920 0.000002 14 H 0.000000 0.462045 0.000000 -0.000063 15 H -0.015920 0.000000 0.441279 0.000001 16 H 0.000002 -0.000063 0.000001 0.508040 Mulliken atomic charges: 1 1 C -0.244458 2 H 0.221718 3 C -0.431631 4 H 0.231130 5 H 0.234097 6 C -0.463026 7 H 0.231987 8 C -0.252066 9 H 0.233988 10 C -0.407784 11 H 0.212169 12 C -0.425451 13 H 0.208206 14 H 0.211523 15 H 0.218812 16 H 0.220787 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022740 3 C 0.033597 6 C -0.010253 8 C -0.018078 10 C 0.015908 12 C 0.001567 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1940.2437 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1077 Y= -0.0345 Z= -0.2006 Tot= 0.2303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2856 YY= -39.1837 ZZ= -39.7148 XY= 0.8179 XZ= -0.1431 YZ= -0.9554 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1091 YY= 0.2110 ZZ= -0.3202 XY= 0.8179 XZ= -0.1431 YZ= -0.9554 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 227.5492 YYY= -138.7332 ZZZ= -135.4983 XYY= 71.8374 XXY= -42.7237 XXZ= -45.2905 XZZ= 83.5001 YZZ= -46.7603 YYZ= -46.8496 XYZ= 1.0344 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1049.2282 YYYY= -859.2145 ZZZZ= -834.7772 XXXY= 326.4059 XXXZ= 189.8741 YYYX= 334.4931 YYYZ= 19.6122 ZZZX= 213.9486 ZZZY= 38.3266 XXYY= -284.5105 XXZZ= -346.7798 YYZZ= -261.8449 XXYZ= 21.1191 YYXZ= 64.0564 ZZXY= 122.7054 N-N= 2.128383314628D+02 E-N=-9.637204641054D+02 KE= 2.311401526496D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026900238 0.006462172 0.031883235 2 1 0.011991879 0.007520030 -0.003901231 3 6 -0.023097334 -0.017123903 -0.004931590 4 1 -0.004367919 0.007061674 -0.002509060 5 1 0.015796147 -0.002144935 0.008615905 6 6 0.004771067 -0.007613686 0.001140024 7 1 -0.007418312 -0.004540622 -0.004386743 8 6 -0.076163709 0.022814458 0.055556406 9 1 0.004199536 0.009712350 -0.022739340 10 6 0.064800233 -0.014712731 -0.043078047 11 1 -0.020231645 -0.011852346 0.008586525 12 6 -0.024840424 0.006579361 -0.043543174 13 1 0.017662014 -0.009540136 0.021113147 14 1 0.010681164 0.010401874 0.004817310 15 1 -0.005202110 0.007950689 -0.000399221 16 1 0.004519175 -0.010974247 -0.006224146 ------------------------------------------------------------------- Cartesian Forces: Max 0.076163709 RMS 0.022491383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062129018 RMS 0.015285171 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00295 0.00617 0.01229 0.01413 Eigenvalues --- 0.02361 0.02369 0.02745 0.02745 0.03409 Eigenvalues --- 0.03947 0.05309 0.05331 0.09253 0.10425 Eigenvalues --- 0.12770 0.13524 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21993 0.22000 Eigenvalues --- 0.22001 0.22135 0.24860 0.28912 0.31222 Eigenvalues --- 0.35128 0.36283 0.36423 0.37129 0.37230 Eigenvalues --- 0.37230 0.37512 0.38232 0.39971 0.40442 Eigenvalues --- 0.49207 0.54938 RFO step: Lambda=-5.66435954D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.10067864 RMS(Int)= 0.00631185 Iteration 2 RMS(Cart)= 0.00770931 RMS(Int)= 0.00016053 Iteration 3 RMS(Cart)= 0.00004850 RMS(Int)= 0.00015639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05468 -0.01095 0.00000 -0.01997 -0.01997 2.03471 R2 2.99565 -0.02170 0.00000 -0.05290 -0.05290 2.94275 R3 2.55187 -0.02642 0.00000 -0.03244 -0.03244 2.51943 R4 2.03425 0.00481 0.00000 0.00851 0.00851 2.04276 R5 2.00730 0.01512 0.00000 0.02563 0.02563 2.03292 R6 2.90186 0.01005 0.00000 0.02163 0.02163 2.92349 R7 2.02201 0.00884 0.00000 0.01534 0.01534 2.03735 R8 2.85592 0.01519 0.00000 0.03065 0.03065 2.88657 R9 2.02201 0.01219 0.00000 0.02114 0.02114 2.04315 R10 1.97657 0.02006 0.00000 0.03238 0.03238 2.00895 R11 2.60674 -0.06213 0.00000 -0.08425 -0.08425 2.52249 R12 1.98293 0.02041 0.00000 0.03327 0.03327 2.01621 R13 2.02352 0.00121 0.00000 0.00210 0.00210 2.02562 R14 2.01782 0.00639 0.00000 0.01100 0.01100 2.02882 R15 2.03641 -0.00686 0.00000 -0.01217 -0.01217 2.02424 A1 2.16635 -0.02698 0.00000 -0.07760 -0.07760 2.08875 A2 2.15522 -0.01347 0.00000 -0.03117 -0.03117 2.12404 A3 1.96108 0.04045 0.00000 0.10880 0.10880 2.06988 A4 1.86228 0.00666 0.00000 0.02231 0.02219 1.88448 A5 1.91285 -0.00728 0.00000 -0.02828 -0.02833 1.88452 A6 1.96955 -0.00101 0.00000 -0.00232 -0.00239 1.96716 A7 1.89436 -0.00090 0.00000 -0.00306 -0.00262 1.89173 A8 1.97939 -0.00839 0.00000 -0.03574 -0.03556 1.94383 A9 1.84425 0.01048 0.00000 0.04549 0.04571 1.88996 A10 1.87092 0.00958 0.00000 0.03029 0.03048 1.90140 A11 2.09379 -0.02317 0.00000 -0.06195 -0.06175 2.03205 A12 1.87092 0.00438 0.00000 0.00675 0.00677 1.87769 A13 1.87092 0.00597 0.00000 0.01619 0.01654 1.88746 A14 1.87708 -0.00499 0.00000 -0.01359 -0.01393 1.86315 A15 1.87092 0.00912 0.00000 0.02462 0.02436 1.89528 A16 2.06451 -0.01058 0.00000 -0.02205 -0.02212 2.04239 A17 1.97895 0.03850 0.00000 0.10352 0.10346 2.08241 A18 2.23969 -0.02793 0.00000 -0.08164 -0.08169 2.15800 A19 2.03352 0.00899 0.00000 0.03089 0.03089 2.06442 A20 2.20237 -0.00829 0.00000 -0.02843 -0.02843 2.17395 A21 2.04618 -0.00068 0.00000 -0.00232 -0.00232 2.04387 A22 1.89667 0.03663 0.00000 0.12584 0.12579 2.02246 A23 2.22857 -0.01801 0.00000 -0.06183 -0.06188 2.16669 A24 2.15792 -0.01861 0.00000 -0.06389 -0.06394 2.09398 D1 2.01548 -0.00152 0.00000 -0.00594 -0.00598 2.00950 D2 -2.21983 -0.00268 0.00000 -0.01191 -0.01192 -2.23175 D3 -0.16981 0.00498 0.00000 0.02485 0.02483 -0.14498 D4 -1.09181 -0.00172 0.00000 -0.00657 -0.00656 -1.09837 D5 0.95607 -0.00288 0.00000 -0.01254 -0.01251 0.94356 D6 3.00609 0.00478 0.00000 0.02422 0.02425 3.03033 D7 -2.95319 -0.00731 0.00000 -0.06501 -0.06505 -3.01824 D8 0.18092 -0.00518 0.00000 -0.04613 -0.04617 0.13475 D9 0.15435 -0.00744 0.00000 -0.06547 -0.06543 0.08891 D10 -2.99473 -0.00530 0.00000 -0.04659 -0.04656 -3.04128 D11 0.63452 0.00293 0.00000 0.01432 0.01449 0.64901 D12 2.77059 0.00254 0.00000 0.01772 0.01753 2.78813 D13 -1.37652 0.00189 0.00000 0.01195 0.01201 -1.36451 D14 -1.48574 0.00122 0.00000 0.01361 0.01361 -1.47214 D15 0.65033 0.00084 0.00000 0.01700 0.01665 0.66697 D16 2.78639 0.00019 0.00000 0.01124 0.01113 2.79753 D17 2.72454 0.00021 0.00000 0.00780 0.00809 2.73263 D18 -1.42258 -0.00017 0.00000 0.01120 0.01113 -1.41144 D19 0.71349 -0.00083 0.00000 0.00543 0.00562 0.71911 D20 1.74464 -0.00272 0.00000 -0.02186 -0.02217 1.72247 D21 -1.38849 -0.00081 0.00000 -0.00213 -0.00205 -1.39054 D22 -2.40247 -0.00134 0.00000 -0.01159 -0.01186 -2.41434 D23 0.74758 0.00056 0.00000 0.00814 0.00826 0.75584 D24 -0.39143 0.00025 0.00000 -0.00738 -0.00739 -0.39881 D25 2.75863 0.00216 0.00000 0.01235 0.01273 2.77136 D26 0.31556 -0.01299 0.00000 -0.12207 -0.12179 0.19377 D27 -2.77387 -0.01339 0.00000 -0.12576 -0.12548 -2.89936 D28 -2.81653 -0.01101 0.00000 -0.10042 -0.10070 -2.91723 D29 0.37722 -0.01141 0.00000 -0.10412 -0.10439 0.27282 Item Value Threshold Converged? Maximum Force 0.062129 0.000450 NO RMS Force 0.015285 0.000300 NO Maximum Displacement 0.333745 0.001800 NO RMS Displacement 0.102021 0.001200 NO Predicted change in Energy=-3.093545D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.758187 -0.378541 2.237209 2 1 0 -2.432004 -1.058945 1.744915 3 6 0 -1.423501 0.990023 1.573881 4 1 0 -1.809616 1.772978 2.211389 5 1 0 -0.352794 1.084880 1.530443 6 6 0 -1.980081 1.108469 0.135294 7 1 0 -2.941816 0.623236 0.091077 8 6 0 -2.135182 2.523259 -0.419308 9 1 0 -1.363151 2.879107 -1.057663 10 6 0 -3.193999 3.253065 -0.061403 11 1 0 -3.805535 2.898545 0.737770 12 6 0 -1.226424 -0.657759 3.427483 13 1 0 -0.662755 0.132635 3.885940 14 1 0 -3.502927 4.156188 -0.549181 15 1 0 -1.324028 -1.602475 3.922881 16 1 0 -1.320502 0.552957 -0.516879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076723 0.000000 3 C 1.557237 2.290109 0.000000 4 H 2.152288 2.936793 1.080981 0.000000 5 H 2.148546 2.994177 1.075777 1.749142 0.000000 6 C 2.584277 2.737298 1.547044 2.186505 2.143609 7 H 2.647720 2.413467 2.153723 2.664490 2.997986 8 C 3.952171 4.195730 2.613448 2.754902 3.007885 9 H 4.650217 4.950268 3.239955 3.479879 3.307320 10 C 4.531417 4.736756 3.306082 3.045121 3.912473 11 H 4.144785 4.308440 3.164748 2.724362 3.979841 12 C 1.333224 2.108414 2.487944 2.779834 2.720070 13 H 2.044404 3.022266 2.580593 2.609623 2.559534 14 H 5.601059 5.797186 4.342351 4.020913 4.866324 15 H 2.127909 2.503312 3.499820 3.815584 3.726786 16 H 2.940112 2.991551 2.138437 3.028387 2.326140 6 7 8 9 10 6 C 0.000000 7 H 1.078118 0.000000 8 C 1.527505 2.126320 0.000000 9 H 2.222366 2.983411 1.063089 0.000000 10 C 2.472161 2.646289 1.334842 2.117636 0.000000 11 H 2.626715 2.518185 2.066337 3.031369 1.066930 12 C 3.811309 3.964231 5.073709 5.713551 5.598056 13 H 4.093281 4.453739 5.139872 5.698498 5.632565 14 H 3.475076 3.634078 2.134022 2.543251 1.071912 15 H 4.703769 4.717388 6.044358 6.700145 6.553441 16 H 1.081188 1.732976 2.134318 2.388565 3.317835 11 12 13 14 15 11 H 0.000000 12 C 5.151085 0.000000 13 H 5.238158 1.073605 0.000000 14 H 1.824687 6.646083 6.627658 0.000000 15 H 6.046651 1.071184 1.857217 7.609806 0.000000 16 H 3.640236 4.127067 4.471478 4.212754 4.935319 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 11.8626158 1.4263451 1.3794936 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4393338435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.673145921 A.U. after 12 cycles Convg = 0.3565D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013798317 0.008873575 0.017599111 2 1 0.005171930 0.000483391 -0.003483571 3 6 -0.011359256 -0.013403389 0.001257253 4 1 -0.002029955 0.003213193 -0.002131957 5 1 0.005235758 0.002627654 0.002489922 6 6 0.005447158 0.000299348 -0.000690288 7 1 -0.004119339 -0.000476014 0.000039707 8 6 -0.021815614 0.003824478 0.024591006 9 1 -0.000900852 0.002840423 -0.012658713 10 6 0.020879585 -0.010968186 -0.013349421 11 1 -0.011832615 -0.003256442 -0.001495344 12 6 -0.010074292 0.007681277 -0.025938739 13 1 0.007125938 -0.007149787 0.007540097 14 1 0.007947372 0.006144882 0.005503368 15 1 -0.003822277 0.002098542 0.002959472 16 1 0.000348142 -0.002832945 -0.002231904 ------------------------------------------------------------------- Cartesian Forces: Max 0.025938739 RMS 0.009520879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020402305 RMS 0.006613884 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.06D-02 DEPred=-3.09D-02 R= 9.89D-01 SS= 1.41D+00 RLast= 3.97D-01 DXNew= 5.0454D-01 1.1914D+00 Trust test= 9.89D-01 RLast= 3.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00295 0.00616 0.01263 0.01379 Eigenvalues --- 0.02360 0.02420 0.02734 0.02787 0.03705 Eigenvalues --- 0.03991 0.05291 0.05338 0.09276 0.09920 Eigenvalues --- 0.12891 0.13249 0.15359 0.15993 0.15995 Eigenvalues --- 0.16000 0.16000 0.16606 0.20832 0.22004 Eigenvalues --- 0.22014 0.22271 0.24692 0.29028 0.32092 Eigenvalues --- 0.35272 0.36370 0.36445 0.37130 0.37194 Eigenvalues --- 0.37345 0.37559 0.38255 0.40035 0.40341 Eigenvalues --- 0.48898 0.54569 RFO step: Lambda=-1.04338293D-02 EMin= 2.30030195D-03 Quartic linear search produced a step of 0.85826. Iteration 1 RMS(Cart)= 0.11863765 RMS(Int)= 0.02707283 Iteration 2 RMS(Cart)= 0.03074040 RMS(Int)= 0.00163720 Iteration 3 RMS(Cart)= 0.00169772 RMS(Int)= 0.00020325 Iteration 4 RMS(Cart)= 0.00000492 RMS(Int)= 0.00020321 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03471 -0.00195 -0.01714 0.01440 -0.00274 2.03198 R2 2.94275 -0.01372 -0.04540 -0.02926 -0.07466 2.86809 R3 2.51943 -0.01704 -0.02784 -0.01736 -0.04521 2.47422 R4 2.04276 0.00180 0.00730 -0.00158 0.00573 2.04848 R5 2.03292 0.00534 0.02199 -0.00610 0.01589 2.04881 R6 2.92349 0.00139 0.01856 -0.01836 0.00020 2.92369 R7 2.03735 0.00389 0.01317 -0.00005 0.01311 2.05046 R8 2.88657 -0.00167 0.02631 -0.04696 -0.02065 2.86592 R9 2.04315 0.00301 0.01815 -0.01117 0.00698 2.05013 R10 2.00895 0.00790 0.02779 -0.00415 0.02364 2.03258 R11 2.52249 -0.02040 -0.07231 0.02534 -0.04697 2.47552 R12 2.01621 0.00674 0.02856 -0.00997 0.01859 2.03480 R13 2.02562 0.00038 0.00181 -0.00072 0.00109 2.02671 R14 2.02882 0.00170 0.00944 -0.00525 0.00419 2.03301 R15 2.02424 -0.00013 -0.01044 0.01403 0.00358 2.02783 A1 2.08875 -0.01127 -0.06660 0.00571 -0.06100 2.02774 A2 2.12404 -0.00608 -0.02675 -0.00197 -0.02884 2.09521 A3 2.06988 0.01737 0.09338 -0.00293 0.09033 2.16021 A4 1.88448 0.00379 0.01905 0.01601 0.03478 1.91926 A5 1.88452 -0.00087 -0.02432 0.03872 0.01422 1.89874 A6 1.96716 -0.00135 -0.00205 -0.00356 -0.00564 1.96152 A7 1.89173 -0.00072 -0.00225 -0.01288 -0.01513 1.87660 A8 1.94383 -0.00387 -0.03052 -0.01131 -0.04159 1.90224 A9 1.88996 0.00306 0.03923 -0.02581 0.01354 1.90351 A10 1.90140 0.00367 0.02616 -0.01234 0.01356 1.91496 A11 2.03205 -0.01164 -0.05299 -0.01736 -0.07026 1.96179 A12 1.87769 0.00355 0.00581 0.02145 0.02697 1.90466 A13 1.88746 0.00350 0.01419 0.00011 0.01438 1.90184 A14 1.86315 -0.00169 -0.01195 0.02436 0.01159 1.87474 A15 1.89528 0.00322 0.02091 -0.01235 0.00854 1.90382 A16 2.04239 -0.00352 -0.01898 0.00965 -0.00957 2.03283 A17 2.08241 0.01483 0.08880 -0.01599 0.07257 2.15498 A18 2.15800 -0.01131 -0.07011 0.00770 -0.06264 2.09536 A19 2.06442 0.00752 0.02651 0.03869 0.06475 2.12916 A20 2.17395 -0.00581 -0.02440 -0.02260 -0.04746 2.12649 A21 2.04387 -0.00166 -0.00199 -0.01392 -0.01637 2.02750 A22 2.02246 0.01492 0.10796 -0.01175 0.09608 2.11854 A23 2.16669 -0.00654 -0.05311 0.01448 -0.03877 2.12793 A24 2.09398 -0.00838 -0.05488 -0.00232 -0.05734 2.03664 D1 2.00950 -0.00110 -0.00513 -0.00813 -0.01361 1.99589 D2 -2.23175 -0.00040 -0.01023 0.00568 -0.00455 -2.23630 D3 -0.14498 0.00200 0.02131 -0.00285 0.01844 -0.12654 D4 -1.09837 -0.00151 -0.00563 -0.03486 -0.04059 -1.13896 D5 0.94356 -0.00081 -0.01073 -0.02104 -0.03154 0.91203 D6 3.03033 0.00159 0.02081 -0.02957 -0.00854 3.02179 D7 -3.01824 -0.00459 -0.05583 -0.07488 -0.13088 3.13407 D8 0.13475 -0.00455 -0.03963 -0.11634 -0.15614 -0.02139 D9 0.08891 -0.00427 -0.05616 -0.04743 -0.10342 -0.01451 D10 -3.04128 -0.00423 -0.03996 -0.08890 -0.12868 3.11322 D11 0.64901 0.00214 0.01244 0.08427 0.09699 0.74601 D12 2.78813 0.00134 0.01505 0.06186 0.07694 2.86506 D13 -1.36451 0.00037 0.01031 0.05061 0.06079 -1.30372 D14 -1.47214 0.00101 0.01168 0.07429 0.08604 -1.38610 D15 0.66697 0.00021 0.01429 0.05187 0.06598 0.73296 D16 2.79753 -0.00077 0.00955 0.04063 0.04983 2.84736 D17 2.73263 0.00226 0.00694 0.11314 0.12040 2.85303 D18 -1.41144 0.00146 0.00956 0.09073 0.10035 -1.31110 D19 0.71911 0.00048 0.00482 0.07948 0.08420 0.80331 D20 1.72247 -0.00065 -0.01903 0.00227 -0.01666 1.70581 D21 -1.39054 -0.00046 -0.00176 -0.04877 -0.05065 -1.44119 D22 -2.41434 -0.00127 -0.01018 -0.02638 -0.03650 -2.45084 D23 0.75584 -0.00108 0.00709 -0.07742 -0.07050 0.68534 D24 -0.39881 0.00027 -0.00634 -0.00410 -0.01026 -0.40907 D25 2.77136 0.00046 0.01093 -0.05513 -0.04425 2.72711 D26 0.19377 -0.00825 -0.10453 -0.13804 -0.24274 -0.04897 D27 -2.89936 -0.00944 -0.10770 -0.19260 -0.30046 3.08337 D28 -2.91723 -0.00822 -0.08643 -0.19265 -0.27892 3.08703 D29 0.27282 -0.00941 -0.08960 -0.24721 -0.33664 -0.06381 Item Value Threshold Converged? Maximum Force 0.020402 0.000450 NO RMS Force 0.006614 0.000300 NO Maximum Displacement 0.518091 0.001800 NO RMS Displacement 0.134579 0.001200 NO Predicted change in Energy=-1.414758D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.675931 -0.332292 2.255831 2 1 0 -2.296422 -1.032315 1.725571 3 6 0 -1.458071 1.011495 1.584807 4 1 0 -1.913700 1.798223 2.175180 5 1 0 -0.393371 1.211347 1.540847 6 6 0 -2.040118 1.055897 0.152002 7 1 0 -3.015803 0.581342 0.138326 8 6 0 -2.173350 2.472049 -0.374088 9 1 0 -1.381404 2.823188 -1.011609 10 6 0 -3.186331 3.254268 -0.094671 11 1 0 -4.019514 2.918569 0.499082 12 6 0 -1.163296 -0.658254 3.415669 13 1 0 -0.534110 0.022701 3.961398 14 1 0 -3.228765 4.269443 -0.437963 15 1 0 -1.357693 -1.608330 3.875090 16 1 0 -1.394626 0.490292 -0.511623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075275 0.000000 3 C 1.517728 2.213550 0.000000 4 H 2.145258 2.891465 1.084011 0.000000 5 H 2.130489 2.947837 1.084186 1.748771 0.000000 6 C 2.546722 2.627249 1.547152 2.158768 2.159822 7 H 2.667173 2.375025 2.168840 2.616143 3.039922 8 C 3.876625 4.087087 2.545999 2.649571 2.902529 9 H 4.551918 4.816047 3.166936 3.389618 3.176361 10 C 4.546380 4.741308 3.292045 2.981925 3.827410 11 H 4.375687 4.481384 3.372940 2.915292 4.141110 12 C 1.309302 2.068895 2.495398 2.852403 2.757381 13 H 2.082964 3.036071 2.734887 2.871641 2.700325 14 H 5.553718 5.801618 4.223883 3.829470 4.615961 15 H 2.086037 2.415251 3.481229 3.847524 3.785391 16 H 2.900789 2.852473 2.161179 3.032990 2.394800 6 7 8 9 10 6 C 0.000000 7 H 1.085058 0.000000 8 C 1.516578 2.132386 0.000000 9 H 2.216125 3.003246 1.075597 0.000000 10 C 2.491482 2.688475 1.309989 2.069871 0.000000 11 H 2.740076 2.569088 2.090485 3.041531 1.076769 12 C 3.789281 3.963503 5.018094 5.636382 5.632316 13 H 4.224578 4.592033 5.242409 5.769873 5.824860 14 H 3.476754 3.738924 2.085331 2.415257 1.072488 15 H 4.628736 4.637607 5.947294 6.596874 6.538178 16 H 1.084881 1.748982 2.133703 2.385910 3.320183 11 12 13 14 15 11 H 0.000000 12 C 5.427534 0.000000 13 H 5.702782 1.075824 0.000000 14 H 1.824335 6.587780 6.682093 0.000000 15 H 6.243039 1.073081 1.829207 7.526723 0.000000 16 H 3.715924 4.098328 4.578979 4.201366 4.863006 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4225749 1.4310503 1.3866736 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6579762823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.685532618 A.U. after 12 cycles Convg = 0.8164D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001962612 0.002300399 -0.006688764 2 1 -0.000974898 -0.000595513 0.000616050 3 6 0.001431458 -0.000385020 -0.001725719 4 1 -0.001129479 -0.000872380 -0.000084235 5 1 0.000281817 0.002831349 0.000150184 6 6 -0.001201651 0.000816493 -0.005449318 7 1 -0.000129203 0.000095363 0.001866821 8 6 0.006082823 -0.006740691 -0.002018823 9 1 0.001562752 0.001739951 0.002876880 10 6 -0.006543522 0.006029798 0.002017081 11 1 0.001563638 0.000603127 0.000541353 12 6 0.002503782 -0.002449624 0.007740731 13 1 -0.000072952 -0.001153173 0.000824773 14 1 -0.001317736 0.000212356 -0.001848459 15 1 0.000963231 -0.000262562 0.000180644 16 1 -0.001057449 -0.002169873 0.001000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.007740731 RMS 0.002813982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010038934 RMS 0.001973836 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.24D-02 DEPred=-1.41D-02 R= 8.76D-01 SS= 1.41D+00 RLast= 7.43D-01 DXNew= 8.4853D-01 2.2304D+00 Trust test= 8.76D-01 RLast= 7.43D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00291 0.00612 0.01281 0.01361 Eigenvalues --- 0.02365 0.02653 0.02756 0.03219 0.03997 Eigenvalues --- 0.04113 0.05332 0.05407 0.09097 0.09353 Eigenvalues --- 0.12729 0.12960 0.14539 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16439 0.19551 0.21983 Eigenvalues --- 0.21993 0.22143 0.24924 0.29011 0.32107 Eigenvalues --- 0.35268 0.36376 0.36443 0.37127 0.37189 Eigenvalues --- 0.37333 0.37555 0.38201 0.40042 0.40317 Eigenvalues --- 0.50632 0.55496 RFO step: Lambda=-2.62081414D-03 EMin= 2.29804132D-03 Quartic linear search produced a step of -0.04493. Iteration 1 RMS(Cart)= 0.11855285 RMS(Int)= 0.00348553 Iteration 2 RMS(Cart)= 0.00600120 RMS(Int)= 0.00004939 Iteration 3 RMS(Cart)= 0.00000794 RMS(Int)= 0.00004912 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03198 0.00065 0.00012 0.00143 0.00155 2.03353 R2 2.86809 0.00303 0.00335 0.00395 0.00730 2.87539 R3 2.47422 0.01004 0.00203 0.01271 0.01474 2.48896 R4 2.04848 -0.00020 -0.00026 0.00004 -0.00021 2.04827 R5 2.04881 0.00079 -0.00071 0.00352 0.00280 2.05162 R6 2.92369 0.00135 -0.00001 0.00440 0.00439 2.92809 R7 2.05046 0.00005 -0.00059 0.00143 0.00084 2.05130 R8 2.86592 0.00106 0.00093 0.00119 0.00212 2.86804 R9 2.05013 -0.00011 -0.00031 0.00043 0.00011 2.05024 R10 2.03258 0.00001 -0.00106 0.00237 0.00131 2.03389 R11 2.47552 0.00911 0.00211 0.01270 0.01481 2.49034 R12 2.03480 -0.00110 -0.00084 -0.00073 -0.00156 2.03324 R13 2.02671 0.00084 -0.00005 0.00224 0.00219 2.02890 R14 2.03301 -0.00035 -0.00019 -0.00046 -0.00065 2.03236 R15 2.02783 0.00014 -0.00016 0.00068 0.00052 2.02835 A1 2.02774 -0.00074 0.00274 -0.00815 -0.00540 2.02234 A2 2.09521 -0.00223 0.00130 -0.01346 -0.01216 2.08305 A3 2.16021 0.00296 -0.00406 0.02163 0.01757 2.17779 A4 1.91926 -0.00037 -0.00156 0.00052 -0.00101 1.91825 A5 1.89874 0.00051 -0.00064 0.01114 0.01048 1.90922 A6 1.96152 0.00109 0.00025 0.00551 0.00574 1.96725 A7 1.87660 -0.00010 0.00068 -0.00697 -0.00629 1.87031 A8 1.90224 -0.00053 0.00187 -0.01064 -0.00878 1.89346 A9 1.90351 -0.00065 -0.00061 -0.00007 -0.00075 1.90275 A10 1.91496 -0.00038 -0.00061 -0.00397 -0.00451 1.91045 A11 1.96179 -0.00200 0.00316 -0.01530 -0.01212 1.94967 A12 1.90466 -0.00046 -0.00121 -0.00693 -0.00811 1.89654 A13 1.90184 0.00182 -0.00065 0.01751 0.01682 1.91866 A14 1.87474 -0.00029 -0.00052 -0.00040 -0.00103 1.87371 A15 1.90382 0.00139 -0.00038 0.00980 0.00930 1.91312 A16 2.03283 -0.00059 0.00043 -0.00258 -0.00227 2.03055 A17 2.15498 0.00226 -0.00326 0.01692 0.01354 2.16852 A18 2.09536 -0.00167 0.00281 -0.01421 -0.01152 2.08384 A19 2.12916 -0.00048 -0.00291 0.00368 0.00075 2.12991 A20 2.12649 0.00061 0.00213 -0.00124 0.00087 2.12736 A21 2.02750 -0.00012 0.00074 -0.00232 -0.00161 2.02589 A22 2.11854 0.00144 -0.00432 0.01826 0.01389 2.13243 A23 2.12793 -0.00008 0.00174 -0.00443 -0.00274 2.12519 A24 2.03664 -0.00135 0.00258 -0.01362 -0.01109 2.02555 D1 1.99589 -0.00034 0.00061 -0.05859 -0.05796 1.93793 D2 -2.23630 -0.00038 0.00020 -0.06017 -0.06000 -2.29630 D3 -0.12654 -0.00014 -0.00083 -0.04911 -0.04991 -0.17645 D4 -1.13896 -0.00035 0.00182 -0.06249 -0.06066 -1.19963 D5 0.91203 -0.00039 0.00142 -0.06408 -0.06270 0.84932 D6 3.02179 -0.00016 0.00038 -0.05301 -0.05261 2.96918 D7 3.13407 -0.00001 0.00588 -0.01570 -0.00981 3.12426 D8 -0.02139 0.00068 0.00701 0.00339 0.01042 -0.01097 D9 -0.01451 0.00001 0.00465 -0.01162 -0.00698 -0.02149 D10 3.11322 0.00069 0.00578 0.00747 0.01324 3.12646 D11 0.74601 0.00004 -0.00436 0.15341 0.14904 0.89504 D12 2.86506 0.00075 -0.00346 0.16263 0.15915 3.02421 D13 -1.30372 0.00088 -0.00273 0.16022 0.15752 -1.14620 D14 -1.38610 0.00016 -0.00387 0.15656 0.15270 -1.23340 D15 0.73296 0.00087 -0.00296 0.16579 0.16282 0.89577 D16 2.84736 0.00100 -0.00224 0.16338 0.16118 3.00854 D17 2.85303 0.00095 -0.00541 0.17096 0.16553 3.01856 D18 -1.31110 0.00166 -0.00451 0.18019 0.17565 -1.13545 D19 0.80331 0.00179 -0.00378 0.17778 0.17401 0.97732 D20 1.70581 -0.00114 0.00075 -0.10089 -0.10019 1.60562 D21 -1.44119 -0.00059 0.00228 -0.07193 -0.06961 -1.51081 D22 -2.45084 -0.00167 0.00164 -0.10380 -0.10228 -2.55312 D23 0.68534 -0.00111 0.00317 -0.07484 -0.07171 0.61363 D24 -0.40907 -0.00021 0.00046 -0.08891 -0.08841 -0.49748 D25 2.72711 0.00034 0.00199 -0.05995 -0.05784 2.66927 D26 -0.04897 0.00089 0.01091 -0.00317 0.00780 -0.04116 D27 3.08337 0.00151 0.01350 0.01274 0.02631 3.10968 D28 3.08703 0.00146 0.01253 0.02681 0.03928 3.12631 D29 -0.06381 0.00208 0.01512 0.04273 0.05779 -0.00603 Item Value Threshold Converged? Maximum Force 0.010039 0.000450 NO RMS Force 0.001974 0.000300 NO Maximum Displacement 0.327826 0.001800 NO RMS Displacement 0.118541 0.001200 NO Predicted change in Energy=-1.741997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.644366 -0.356291 2.267204 2 1 0 -2.235651 -1.079928 1.733617 3 6 0 -1.545053 1.021062 1.628237 4 1 0 -2.082194 1.746102 2.228764 5 1 0 -0.505407 1.332839 1.603552 6 6 0 -2.116850 1.055392 0.188533 7 1 0 -3.114572 0.627781 0.185378 8 6 0 -2.157486 2.467649 -0.365807 9 1 0 -1.294609 2.786378 -0.924605 10 6 0 -3.154540 3.309020 -0.179667 11 1 0 -4.042791 3.030908 0.360071 12 6 0 -1.070547 -0.701462 3.401377 13 1 0 -0.457412 -0.019935 3.963732 14 1 0 -3.131022 4.310628 -0.565602 15 1 0 -1.184214 -1.685078 3.815717 16 1 0 -1.495789 0.432558 -0.446652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076097 0.000000 3 C 1.521592 2.214089 0.000000 4 H 2.147843 2.873180 1.083898 0.000000 5 H 2.142621 2.971886 1.085670 1.745833 0.000000 6 C 2.556749 2.638369 1.549477 2.154257 2.162407 7 H 2.732014 2.466944 2.167926 2.547915 3.052223 8 C 3.894956 4.122984 2.538485 2.694086 2.809899 9 H 4.492922 4.785397 3.113851 3.412653 3.021124 10 C 4.658574 4.875231 3.330724 3.064829 3.755406 11 H 4.567572 4.695887 3.447669 2.997779 4.116159 12 C 1.317103 2.069331 2.517195 2.896381 2.773074 13 H 2.097666 3.042882 2.778699 2.961236 2.720799 14 H 5.658186 5.928422 4.260220 3.935138 4.523970 15 H 2.091723 2.409744 3.498351 3.885586 3.802930 16 H 2.830084 2.754738 2.157297 3.037618 2.448408 6 7 8 9 10 6 C 0.000000 7 H 1.085500 0.000000 8 C 1.517701 2.145911 0.000000 9 H 2.216183 3.033788 1.076289 0.000000 10 C 2.508229 2.706271 1.317829 2.070612 0.000000 11 H 2.764297 2.582078 2.097268 3.043467 1.075942 12 C 3.808366 4.035787 5.041466 5.561416 5.766357 13 H 4.261711 4.664331 5.274773 5.698432 5.960218 14 H 3.491966 3.758671 2.093863 2.413428 1.073646 15 H 4.640737 4.717515 5.973068 6.517419 6.692256 16 H 1.084942 1.748723 2.141489 2.410266 3.331182 11 12 13 14 15 11 H 0.000000 12 C 5.658123 0.000000 13 H 5.928655 1.075479 0.000000 14 H 1.823699 6.715916 6.812989 0.000000 15 H 6.507954 1.073358 1.822869 7.676881 0.000000 16 H 3.726854 4.034125 4.553511 4.210411 4.769617 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 13.4144990 1.3889582 1.3521206 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6955249938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.687444001 A.U. after 11 cycles Convg = 0.7014D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000995217 0.000455164 -0.000359629 2 1 -0.001063584 -0.000166566 0.000618863 3 6 0.002010902 -0.000076969 0.000234804 4 1 -0.001136865 -0.000429619 0.000357764 5 1 -0.000533261 0.000993946 0.000304623 6 6 -0.000251245 0.000253193 -0.001588298 7 1 -0.000142678 0.001238161 0.001196578 8 6 -0.000472315 0.000000417 0.001071373 9 1 0.000519114 -0.000025987 0.001347098 10 6 0.000045491 -0.001574850 -0.001018031 11 1 0.000773106 -0.000224564 -0.000007259 12 6 0.000525213 0.000221893 -0.001336742 13 1 -0.000603815 0.000333708 -0.000251896 14 1 0.000226285 -0.000252404 -0.000071140 15 1 -0.000153039 -0.000120871 -0.000265907 16 1 -0.000738528 -0.000624652 -0.000232200 ------------------------------------------------------------------- Cartesian Forces: Max 0.002010902 RMS 0.000750987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002445166 RMS 0.000688074 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.91D-03 DEPred=-1.74D-03 R= 1.10D+00 SS= 1.41D+00 RLast= 5.54D-01 DXNew= 1.4270D+00 1.6616D+00 Trust test= 1.10D+00 RLast= 5.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00172 0.00286 0.00535 0.01279 0.01367 Eigenvalues --- 0.02370 0.02674 0.02792 0.03177 0.03950 Eigenvalues --- 0.04186 0.05362 0.05503 0.09093 0.09227 Eigenvalues --- 0.12681 0.12957 0.14699 0.15954 0.15998 Eigenvalues --- 0.16000 0.16116 0.16440 0.19425 0.21968 Eigenvalues --- 0.22078 0.22344 0.25703 0.29084 0.33073 Eigenvalues --- 0.35279 0.36406 0.36444 0.37157 0.37188 Eigenvalues --- 0.37337 0.37554 0.38240 0.39982 0.40314 Eigenvalues --- 0.52472 0.62263 RFO step: Lambda=-1.44271188D-03 EMin= 1.72051324D-03 Quartic linear search produced a step of 0.63443. Iteration 1 RMS(Cart)= 0.16746476 RMS(Int)= 0.00727199 Iteration 2 RMS(Cart)= 0.01314163 RMS(Int)= 0.00005778 Iteration 3 RMS(Cart)= 0.00005036 RMS(Int)= 0.00004810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03353 0.00039 0.00099 0.00070 0.00168 2.03521 R2 2.87539 -0.00131 0.00463 -0.01129 -0.00665 2.86874 R3 2.48896 -0.00181 0.00935 -0.00894 0.00042 2.48938 R4 2.04827 0.00047 -0.00014 0.00221 0.00207 2.05034 R5 2.05162 -0.00023 0.00178 -0.00049 0.00129 2.05290 R6 2.92809 -0.00066 0.00279 -0.00348 -0.00069 2.92739 R7 2.05130 -0.00036 0.00053 -0.00096 -0.00042 2.05087 R8 2.86804 -0.00245 0.00135 -0.01097 -0.00963 2.85841 R9 2.05024 0.00007 0.00007 0.00093 0.00100 2.05124 R10 2.03389 -0.00029 0.00083 -0.00009 0.00074 2.03463 R11 2.49034 -0.00226 0.00940 -0.01224 -0.00284 2.48750 R12 2.03324 -0.00058 -0.00099 -0.00064 -0.00164 2.03160 R13 2.02890 -0.00020 0.00139 -0.00113 0.00026 2.02915 R14 2.03236 -0.00026 -0.00041 -0.00053 -0.00094 2.03142 R15 2.02835 0.00002 0.00033 -0.00030 0.00003 2.02838 A1 2.02234 0.00072 -0.00343 0.00352 0.00006 2.02240 A2 2.08305 0.00001 -0.00771 0.00034 -0.00741 2.07564 A3 2.17779 -0.00073 0.01115 -0.00391 0.00721 2.18500 A4 1.91825 0.00023 -0.00064 0.00064 -0.00003 1.91822 A5 1.90922 0.00066 0.00665 0.00281 0.00945 1.91867 A6 1.96725 -0.00140 0.00364 -0.01133 -0.00771 1.95954 A7 1.87031 -0.00016 -0.00399 0.00336 -0.00065 1.86966 A8 1.89346 0.00054 -0.00557 0.00308 -0.00251 1.89095 A9 1.90275 0.00020 -0.00048 0.00217 0.00166 1.90441 A10 1.91045 0.00007 -0.00286 0.00063 -0.00215 1.90829 A11 1.94967 -0.00106 -0.00769 -0.00875 -0.01644 1.93323 A12 1.89654 0.00026 -0.00515 0.00306 -0.00208 1.89447 A13 1.91866 0.00043 0.01067 -0.00014 0.01044 1.92910 A14 1.87371 0.00008 -0.00066 0.00599 0.00519 1.87890 A15 1.91312 0.00026 0.00590 -0.00016 0.00559 1.91871 A16 2.03055 -0.00018 -0.00144 -0.00255 -0.00410 2.02645 A17 2.16852 -0.00054 0.00859 -0.00222 0.00627 2.17479 A18 2.08384 0.00072 -0.00731 0.00490 -0.00252 2.08132 A19 2.12991 -0.00048 0.00047 -0.00275 -0.00231 2.12760 A20 2.12736 -0.00004 0.00055 -0.00187 -0.00135 2.12601 A21 2.02589 0.00052 -0.00102 0.00473 0.00368 2.02956 A22 2.13243 -0.00046 0.00881 -0.00187 0.00690 2.13933 A23 2.12519 -0.00010 -0.00174 -0.00262 -0.00440 2.12079 A24 2.02555 0.00056 -0.00704 0.00460 -0.00248 2.02307 D1 1.93793 -0.00063 -0.03677 -0.13775 -0.17453 1.76341 D2 -2.29630 -0.00030 -0.03806 -0.13164 -0.16972 -2.46602 D3 -0.17645 -0.00052 -0.03166 -0.13447 -0.16614 -0.34259 D4 -1.19963 -0.00048 -0.03849 -0.12188 -0.16036 -1.35999 D5 0.84932 -0.00015 -0.03978 -0.11578 -0.15556 0.69377 D6 2.96918 -0.00038 -0.03338 -0.11861 -0.15197 2.81721 D7 3.12426 0.00047 -0.00622 0.02601 0.01978 -3.13915 D8 -0.01097 0.00012 0.00661 0.00452 0.01111 0.00013 D9 -0.02149 0.00032 -0.00443 0.00965 0.00523 -0.01626 D10 3.12646 -0.00003 0.00840 -0.01185 -0.00344 3.12302 D11 0.89504 0.00052 0.09455 0.08865 0.18319 1.07823 D12 3.02421 0.00041 0.10097 0.08309 0.18405 -3.07492 D13 -1.14620 0.00024 0.09993 0.07938 0.17935 -0.96685 D14 -1.23340 0.00078 0.09688 0.09311 0.18997 -1.04343 D15 0.89577 0.00067 0.10330 0.08754 0.19083 1.08660 D16 3.00854 0.00049 0.10226 0.08384 0.18613 -3.08851 D17 3.01856 0.00056 0.10502 0.08623 0.19123 -3.07339 D18 -1.13545 0.00045 0.11144 0.08067 0.19209 -0.94336 D19 0.97732 0.00028 0.11040 0.07697 0.18739 1.16471 D20 1.60562 -0.00068 -0.06356 -0.10447 -0.16803 1.43759 D21 -1.51081 -0.00068 -0.04416 -0.11050 -0.15462 -1.66543 D22 -2.55312 -0.00100 -0.06489 -0.10965 -0.17466 -2.72779 D23 0.61363 -0.00100 -0.04549 -0.11568 -0.16126 0.45238 D24 -0.49748 -0.00050 -0.05609 -0.10253 -0.15856 -0.65604 D25 2.66927 -0.00049 -0.03670 -0.10856 -0.14515 2.52412 D26 -0.04116 0.00020 0.00495 0.00276 0.00774 -0.03342 D27 3.10968 0.00003 0.01669 -0.01193 0.00479 3.11447 D28 3.12631 0.00022 0.02492 -0.00333 0.02156 -3.13532 D29 -0.00603 0.00005 0.03666 -0.01803 0.01860 0.01258 Item Value Threshold Converged? Maximum Force 0.002445 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.521325 0.001800 NO RMS Displacement 0.168075 0.001200 NO Predicted change in Energy=-1.357765D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.639391 -0.365245 2.285916 2 1 0 -2.276843 -1.083891 1.798980 3 6 0 -1.660017 1.038032 1.707187 4 1 0 -2.283494 1.681056 2.319569 5 1 0 -0.658315 1.458279 1.719054 6 6 0 -2.205279 1.067335 0.257508 7 1 0 -3.230926 0.712593 0.252100 8 6 0 -2.123966 2.463848 -0.317922 9 1 0 -1.169463 2.754843 -0.722257 10 6 0 -3.112736 3.332774 -0.313981 11 1 0 -4.081278 3.089524 0.084198 12 6 0 -0.928543 -0.746578 3.327368 13 1 0 -0.275437 -0.078012 3.858458 14 1 0 -2.997922 4.322690 -0.713846 15 1 0 -0.971652 -1.753040 3.697919 16 1 0 -1.617241 0.383413 -0.346403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076988 0.000000 3 C 1.518071 2.211664 0.000000 4 H 2.145542 2.813537 1.084995 0.000000 5 H 2.146878 3.014739 1.086350 1.746842 0.000000 6 C 2.546951 2.647458 1.549109 2.152874 2.163806 7 H 2.798415 2.555479 2.165859 2.471837 3.053905 8 C 3.875378 4.134139 2.519775 2.755825 2.703437 9 H 4.359460 4.724279 3.015009 3.412739 2.811112 10 C 4.754530 4.966916 3.385462 3.217359 3.697452 11 H 4.769256 4.859409 3.564437 3.195730 4.129212 12 C 1.317323 2.065832 2.518903 2.957187 2.742460 13 H 2.101372 3.042839 2.791162 3.081363 2.661547 14 H 5.728954 6.005446 4.294225 4.085370 4.426920 15 H 2.089402 2.399427 3.496705 3.926041 3.785057 16 H 2.736802 2.681553 2.155827 3.038944 2.518133 6 7 8 9 10 6 C 0.000000 7 H 1.085275 0.000000 8 C 1.512607 2.148763 0.000000 9 H 2.209194 3.061011 1.076680 0.000000 10 C 2.506450 2.683238 1.316326 2.068092 0.000000 11 H 2.763811 2.530037 2.093858 3.039909 1.075077 12 C 3.787397 4.109431 5.002400 5.358867 5.888228 13 H 4.242989 4.729249 5.226879 5.459606 6.090400 14 H 3.488430 3.744348 2.091853 2.408625 1.073782 15 H 4.616577 4.801805 5.936072 6.316494 6.822396 16 H 1.085471 1.752298 2.141446 2.442428 3.307006 11 12 13 14 15 11 H 0.000000 12 C 5.930730 0.000000 13 H 6.225974 1.074982 0.000000 14 H 1.825167 6.805234 6.905365 0.000000 15 H 6.795526 1.073375 1.821046 7.777142 0.000000 16 H 3.685096 3.904840 4.437816 4.190370 4.619281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 14.9326342 1.3605008 1.3352391 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6670664728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.688984104 A.U. after 12 cycles Convg = 0.6038D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231285 -0.000268517 0.001694163 2 1 -0.000575458 0.000470061 0.000124175 3 6 0.001948697 -0.000456998 0.000263932 4 1 -0.000727573 -0.000105978 -0.000134807 5 1 -0.000776354 -0.000555142 0.000782884 6 6 0.001382176 0.000508689 0.000064305 7 1 0.000106565 0.001071002 0.000252803 8 6 -0.000466078 0.000288720 -0.000134898 9 1 0.000256681 -0.000875132 0.000588675 10 6 -0.000720352 -0.000529845 -0.000735586 11 1 -0.000063737 -0.000214149 -0.000472665 12 6 0.000065589 -0.000035967 -0.001222090 13 1 -0.000041312 0.000734076 -0.000970286 14 1 0.000049132 -0.000119567 0.000610092 15 1 -0.000187604 -0.000160430 -0.000021003 16 1 -0.000481656 0.000249177 -0.000689694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948697 RMS 0.000652395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001993634 RMS 0.000645433 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.54D-03 DEPred=-1.36D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 7.95D-01 DXNew= 2.4000D+00 2.3860D+00 Trust test= 1.13D+00 RLast= 7.95D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00069 0.00436 0.00575 0.01297 0.01373 Eigenvalues --- 0.02375 0.02679 0.02834 0.03335 0.03994 Eigenvalues --- 0.04322 0.05383 0.05542 0.09113 0.09207 Eigenvalues --- 0.12603 0.12973 0.14807 0.15961 0.16000 Eigenvalues --- 0.16080 0.16198 0.16573 0.19820 0.21962 Eigenvalues --- 0.22070 0.22740 0.25625 0.29174 0.32757 Eigenvalues --- 0.35278 0.36392 0.36441 0.37155 0.37175 Eigenvalues --- 0.37336 0.37553 0.38257 0.39988 0.40313 Eigenvalues --- 0.52780 0.61560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.83248490D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.91813 -0.91813 Iteration 1 RMS(Cart)= 0.20352559 RMS(Int)= 0.20765744 Iteration 2 RMS(Cart)= 0.17760279 RMS(Int)= 0.12521715 Iteration 3 RMS(Cart)= 0.12202053 RMS(Int)= 0.06183566 Iteration 4 RMS(Cart)= 0.09558853 RMS(Int)= 0.00489974 Iteration 5 RMS(Cart)= 0.00686600 RMS(Int)= 0.00009496 Iteration 6 RMS(Cart)= 0.00002802 RMS(Int)= 0.00009245 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009245 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03521 -0.00003 0.00155 0.00159 0.00314 2.03835 R2 2.86874 -0.00084 -0.00611 -0.00562 -0.01173 2.85701 R3 2.48938 -0.00199 0.00038 0.00528 0.00567 2.49505 R4 2.05034 0.00028 0.00190 0.00311 0.00501 2.05535 R5 2.05290 -0.00092 0.00118 -0.00087 0.00031 2.05321 R6 2.92739 0.00047 -0.00064 0.00704 0.00640 2.93379 R7 2.05087 -0.00045 -0.00039 -0.00182 -0.00221 2.04866 R8 2.85841 -0.00133 -0.00884 -0.01193 -0.02076 2.83765 R9 2.05124 -0.00003 0.00092 0.00139 0.00231 2.05355 R10 2.03463 -0.00023 0.00068 0.00106 0.00174 2.03637 R11 2.48750 -0.00002 -0.00261 0.00747 0.00486 2.49236 R12 2.03160 -0.00007 -0.00150 -0.00208 -0.00358 2.02802 R13 2.02915 -0.00033 0.00024 0.00026 0.00050 2.02965 R14 2.03142 -0.00005 -0.00086 -0.00117 -0.00203 2.02939 R15 2.02838 0.00015 0.00003 0.00055 0.00058 2.02896 A1 2.02240 0.00028 0.00006 -0.00462 -0.00459 2.01781 A2 2.07564 0.00116 -0.00680 -0.00403 -0.01086 2.06479 A3 2.18500 -0.00143 0.00662 0.00895 0.01554 2.20054 A4 1.91822 -0.00022 -0.00003 -0.00541 -0.00558 1.91264 A5 1.91867 -0.00034 0.00867 0.00772 0.01639 1.93506 A6 1.95954 0.00030 -0.00708 0.00065 -0.00652 1.95302 A7 1.86966 0.00012 -0.00060 -0.00204 -0.00260 1.86706 A8 1.89095 0.00000 -0.00231 -0.00783 -0.01024 1.88071 A9 1.90441 0.00014 0.00153 0.00663 0.00816 1.91257 A10 1.90829 0.00000 -0.00198 -0.00262 -0.00452 1.90377 A11 1.93323 0.00131 -0.01509 -0.01144 -0.02658 1.90665 A12 1.89447 -0.00007 -0.00191 -0.00162 -0.00343 1.89104 A13 1.92910 -0.00106 0.00959 0.00190 0.01121 1.94031 A14 1.87890 0.00029 0.00476 0.00486 0.00942 1.88832 A15 1.91871 -0.00049 0.00513 0.00928 0.01416 1.93287 A16 2.02645 -0.00071 -0.00377 -0.01537 -0.01931 2.00714 A17 2.17479 -0.00070 0.00575 0.01168 0.01726 2.19204 A18 2.08132 0.00141 -0.00232 0.00301 0.00051 2.08183 A19 2.12760 -0.00014 -0.00212 -0.00387 -0.00602 2.12158 A20 2.12601 0.00014 -0.00124 0.00171 0.00045 2.12646 A21 2.02956 0.00000 0.00337 0.00209 0.00544 2.03501 A22 2.13933 -0.00145 0.00633 0.00184 0.00810 2.14742 A23 2.12079 0.00055 -0.00404 -0.00080 -0.00491 2.11588 A24 2.02307 0.00090 -0.00228 -0.00099 -0.00334 2.01972 D1 1.76341 -0.00051 -0.16024 -0.64913 -0.80936 0.95405 D2 -2.46602 -0.00069 -0.15583 -0.65024 -0.80608 3.01108 D3 -0.34259 -0.00055 -0.15254 -0.63590 -0.78845 -1.13104 D4 -1.35999 -0.00070 -0.14723 -0.66881 -0.81602 -2.17600 D5 0.69377 -0.00089 -0.14282 -0.66992 -0.81274 -0.11897 D6 2.81721 -0.00075 -0.13953 -0.65558 -0.79511 2.02209 D7 -3.13915 -0.00041 0.01816 -0.03180 -0.01365 3.13039 D8 0.00013 -0.00017 0.01020 -0.00138 0.00881 0.00895 D9 -0.01626 -0.00022 0.00480 -0.01158 -0.00676 -0.02303 D10 3.12302 0.00002 -0.00316 0.01885 0.01570 3.13872 D11 1.07823 0.00017 0.16819 0.15196 0.32010 1.39833 D12 -3.07492 -0.00029 0.16898 0.14514 0.31416 -2.76076 D13 -0.96685 -0.00013 0.16467 0.14851 0.31328 -0.65357 D14 -1.04343 0.00026 0.17441 0.16369 0.33799 -0.70544 D15 1.08660 -0.00021 0.17520 0.15688 0.33205 1.41865 D16 -3.08851 -0.00004 0.17089 0.16024 0.33116 -2.75735 D17 -3.07339 0.00004 0.17557 0.16685 0.34235 -2.73104 D18 -0.94336 -0.00043 0.17636 0.16003 0.33641 -0.60695 D19 1.16471 -0.00027 0.17205 0.16340 0.33553 1.50024 D20 1.43759 -0.00045 -0.15428 -0.36248 -0.51669 0.92090 D21 -1.66543 -0.00061 -0.14197 -0.34154 -0.48357 -2.14900 D22 -2.72779 -0.00028 -0.16036 -0.37217 -0.53263 3.02277 D23 0.45238 -0.00044 -0.14805 -0.35123 -0.49952 -0.04714 D24 -0.65604 -0.00088 -0.14557 -0.35918 -0.50452 -1.16056 D25 2.52412 -0.00104 -0.13326 -0.33824 -0.47140 2.05272 D26 -0.03342 -0.00038 0.00711 -0.01814 -0.01112 -0.04455 D27 3.11447 -0.00039 0.00440 -0.00326 0.00104 3.11552 D28 -3.13532 -0.00050 0.01979 0.00378 0.02367 -3.11165 D29 0.01258 -0.00051 0.01708 0.01866 0.03584 0.04841 Item Value Threshold Converged? Maximum Force 0.001994 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 1.778294 0.001800 NO RMS Displacement 0.548235 0.001200 NO Predicted change in Energy=-2.377968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.745967 -0.332361 2.459684 2 1 0 -2.604377 -0.985067 2.435399 3 6 0 -1.984372 1.079283 1.973726 4 1 0 -2.809519 1.521125 2.527696 5 1 0 -1.112547 1.702589 2.152397 6 6 0 -2.351716 1.118316 0.465821 7 1 0 -3.400186 0.868185 0.349942 8 6 0 -2.056835 2.485733 -0.080143 9 1 0 -1.057903 2.844638 0.105708 10 6 0 -2.925842 3.277361 -0.678179 11 1 0 -3.937645 2.967439 -0.856835 12 6 0 -0.603981 -0.816534 2.912119 13 1 0 0.299277 -0.237672 2.960307 14 1 0 -2.654371 4.256639 -1.025872 15 1 0 -0.522667 -1.835296 3.241212 16 1 0 -1.763852 0.363244 -0.049135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078649 0.000000 3 C 1.511864 2.204334 0.000000 4 H 2.138032 2.516267 1.087646 0.000000 5 H 2.153292 3.086931 1.086514 1.747425 0.000000 6 C 2.539072 2.892628 1.552496 2.150155 2.172891 7 H 2.937476 2.901204 2.164663 2.349006 3.029582 8 C 3.806444 4.321366 2.490327 2.880595 2.547397 9 H 4.013472 4.741907 2.732090 3.268925 2.344398 10 C 4.926295 5.288289 3.570786 3.657257 3.712157 11 H 5.166376 5.314011 3.923326 3.849616 4.317002 12 C 1.320322 2.063310 2.525902 3.236793 2.679887 13 H 2.107750 3.043901 2.814741 3.597934 2.531911 14 H 5.833800 6.281590 4.420642 4.487199 4.359104 15 H 2.089512 2.388670 3.498268 4.123635 3.748347 16 H 2.603528 2.949124 2.157153 3.012336 2.657967 6 7 8 9 10 6 C 0.000000 7 H 1.084105 0.000000 8 C 1.501619 2.146165 0.000000 9 H 2.187194 3.074460 1.077598 0.000000 10 C 2.509946 2.661984 1.318899 2.071454 0.000000 11 H 2.771975 2.480331 2.091110 3.038829 1.073180 12 C 3.575275 4.149914 4.687150 4.635317 5.919565 13 H 3.884447 4.660788 4.713017 4.414896 5.999619 14 H 3.487953 3.732388 2.094651 2.413075 1.074045 15 H 4.446577 4.893707 5.661834 5.658591 6.875765 16 H 1.086692 1.758357 2.142839 2.584503 3.199687 11 12 13 14 15 11 H 0.000000 12 C 6.295775 0.000000 13 H 6.541775 1.073908 0.000000 14 H 1.826855 6.741583 6.694213 0.000000 15 H 7.177906 1.073682 1.818489 7.737173 0.000000 16 H 3.487061 3.392079 3.697884 4.111638 4.147349 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 15.2382892 1.3760103 1.3490413 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0894058124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689535665 A.U. after 13 cycles Convg = 0.5749D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001739023 -0.001556018 0.005463622 2 1 -0.000124902 0.001617148 -0.001067343 3 6 -0.000684769 -0.002560297 0.004763151 4 1 0.001952745 -0.000010731 0.000445002 5 1 0.000550359 -0.004051529 0.000097089 6 6 0.002496567 -0.002694208 0.002614329 7 1 0.000572168 -0.000111000 -0.002680820 8 6 -0.004804352 0.008644640 -0.002480714 9 1 0.000557221 -0.001529023 -0.002959895 10 6 0.003310440 -0.003425948 0.000087780 11 1 -0.001178708 0.000319242 -0.000280993 12 6 -0.003123715 0.001185845 -0.003785798 13 1 -0.000995350 0.002317638 0.000474203 14 1 -0.000409626 -0.000384844 0.000675249 15 1 -0.000123950 -0.000100994 -0.000199698 16 1 0.000266850 0.002340080 -0.001165164 ------------------------------------------------------------------- Cartesian Forces: Max 0.008644640 RMS 0.002486814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009467372 RMS 0.002276734 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.52D-04 DEPred=-2.38D-03 R= 2.32D-01 Trust test= 2.32D-01 RLast= 2.53D+00 DXMaxT set to 2.39D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.00466 0.00559 0.01295 0.01431 Eigenvalues --- 0.02378 0.02682 0.02857 0.03349 0.04025 Eigenvalues --- 0.04497 0.05415 0.05646 0.08923 0.09153 Eigenvalues --- 0.12436 0.12928 0.14749 0.15993 0.16005 Eigenvalues --- 0.16080 0.16171 0.16551 0.20094 0.22007 Eigenvalues --- 0.22127 0.23014 0.25808 0.29327 0.33126 Eigenvalues --- 0.35309 0.36408 0.36455 0.37151 0.37174 Eigenvalues --- 0.37339 0.37557 0.38240 0.40016 0.40313 Eigenvalues --- 0.52768 0.61688 RFO step: Lambda=-1.21450676D-03 EMin= 1.40759420D-03 Quartic linear search produced a step of -0.39065. Iteration 1 RMS(Cart)= 0.17740661 RMS(Int)= 0.01035220 Iteration 2 RMS(Cart)= 0.01486369 RMS(Int)= 0.00015746 Iteration 3 RMS(Cart)= 0.00010633 RMS(Int)= 0.00013050 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03835 -0.00086 -0.00123 -0.00125 -0.00247 2.03588 R2 2.85701 -0.00336 0.00458 -0.00571 -0.00113 2.85588 R3 2.49505 -0.00612 -0.00221 -0.00385 -0.00606 2.48898 R4 2.05535 -0.00126 -0.00196 -0.00167 -0.00363 2.05173 R5 2.05321 -0.00187 -0.00012 -0.00289 -0.00301 2.05020 R6 2.93379 0.00590 -0.00250 0.01205 0.00955 2.94334 R7 2.04866 -0.00024 0.00086 -0.00087 -0.00001 2.04865 R8 2.83765 0.00461 0.00811 0.00809 0.01620 2.85385 R9 2.05355 -0.00093 -0.00090 -0.00118 -0.00209 2.05146 R10 2.03637 -0.00050 -0.00068 -0.00117 -0.00185 2.03452 R11 2.49236 -0.00345 -0.00190 -0.00265 -0.00455 2.48781 R12 2.02802 0.00107 0.00140 0.00078 0.00218 2.03020 R13 2.02965 -0.00067 -0.00019 -0.00094 -0.00113 2.02852 R14 2.02939 0.00043 0.00079 0.00044 0.00123 2.03062 R15 2.02896 0.00003 -0.00023 -0.00032 -0.00054 2.02842 A1 2.01781 0.00048 0.00179 0.00088 0.00260 2.02041 A2 2.06479 0.00387 0.00424 0.01095 0.01512 2.07990 A3 2.20054 -0.00435 -0.00607 -0.01158 -0.01773 2.18281 A4 1.91264 -0.00095 0.00218 -0.00523 -0.00307 1.90957 A5 1.93506 -0.00179 -0.00640 -0.01098 -0.01740 1.91766 A6 1.95302 0.00093 0.00255 0.00119 0.00376 1.95678 A7 1.86706 0.00037 0.00102 0.00340 0.00433 1.87138 A8 1.88071 0.00082 0.00400 0.00804 0.01205 1.89276 A9 1.91257 0.00067 -0.00319 0.00420 0.00099 1.91356 A10 1.90377 -0.00122 0.00177 0.00096 0.00291 1.90668 A11 1.90665 0.00947 0.01038 0.02602 0.03636 1.94301 A12 1.89104 -0.00117 0.00134 0.00392 0.00525 1.89628 A13 1.94031 -0.00461 -0.00438 -0.01720 -0.02174 1.91857 A14 1.88832 0.00089 -0.00368 -0.00635 -0.01023 1.87809 A15 1.93287 -0.00337 -0.00553 -0.00710 -0.01297 1.91990 A16 2.00714 0.00065 0.00754 0.00142 0.00848 2.01562 A17 2.19204 -0.00134 -0.00674 -0.00269 -0.00992 2.18212 A18 2.08183 0.00079 -0.00020 0.00426 0.00357 2.08541 A19 2.12158 0.00079 0.00235 -0.00022 0.00210 2.12368 A20 2.12646 -0.00028 -0.00018 0.00074 0.00054 2.12700 A21 2.03501 -0.00049 -0.00213 -0.00036 -0.00251 2.03250 A22 2.14742 -0.00276 -0.00316 -0.01023 -0.01344 2.13398 A23 2.11588 0.00121 0.00192 0.00416 0.00603 2.12190 A24 2.01972 0.00157 0.00131 0.00632 0.00757 2.02729 D1 0.95405 0.00125 0.31618 -0.08941 0.22669 1.18074 D2 3.01108 0.00003 0.31490 -0.09510 0.21978 -3.05233 D3 -1.13104 0.00026 0.30801 -0.09676 0.21123 -0.91981 D4 -2.17600 0.00054 0.31878 -0.11611 0.20267 -1.97334 D5 -0.11897 -0.00068 0.31750 -0.12180 0.19575 0.07678 D6 2.02209 -0.00045 0.31061 -0.12347 0.18720 2.20930 D7 3.13039 0.00080 0.00533 0.01023 0.01551 -3.13729 D8 0.00895 -0.00018 -0.00344 -0.00538 -0.00887 0.00007 D9 -0.02303 0.00150 0.00264 0.03751 0.04021 0.01718 D10 3.13872 0.00052 -0.00613 0.02191 0.01583 -3.12864 D11 1.39833 -0.00054 -0.12505 -0.03228 -0.15738 1.24096 D12 -2.76076 -0.00108 -0.12273 -0.03662 -0.15936 -2.92012 D13 -0.65357 -0.00027 -0.12238 -0.02743 -0.14972 -0.80329 D14 -0.70544 -0.00047 -0.13203 -0.03180 -0.16389 -0.86934 D15 1.41865 -0.00101 -0.12971 -0.03614 -0.16588 1.25277 D16 -2.75735 -0.00019 -0.12937 -0.02696 -0.15623 -2.91358 D17 -2.73104 -0.00172 -0.13374 -0.04251 -0.17633 -2.90737 D18 -0.60695 -0.00226 -0.13142 -0.04685 -0.17831 -0.78527 D19 1.50024 -0.00144 -0.13107 -0.03766 -0.16867 1.33157 D20 0.92090 0.00161 0.20185 0.00597 0.20788 1.12878 D21 -2.14900 0.00007 0.18891 -0.04348 0.14548 -2.00352 D22 3.02277 0.00337 0.20807 0.01332 0.22119 -3.03923 D23 -0.04714 0.00183 0.19514 -0.03614 0.15879 0.11165 D24 -1.16056 -0.00084 0.19709 -0.01089 0.18635 -0.97421 D25 2.05272 -0.00238 0.18415 -0.06035 0.12395 2.17667 D26 -0.04455 0.00096 0.00435 0.03594 0.04029 -0.00426 D27 3.11552 0.00031 -0.00041 0.02479 0.02438 3.13989 D28 -3.11165 -0.00063 -0.00925 -0.01533 -0.02457 -3.13622 D29 0.04841 -0.00128 -0.01400 -0.02648 -0.04048 0.00793 Item Value Threshold Converged? Maximum Force 0.009467 0.000450 NO RMS Force 0.002277 0.000300 NO Maximum Displacement 0.570093 0.001800 NO RMS Displacement 0.179512 0.001200 NO Predicted change in Energy=-2.194379D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.751743 -0.346313 2.422997 2 1 0 -2.601462 -0.981522 2.235520 3 6 0 -1.868875 1.073345 1.918238 4 1 0 -2.631398 1.596739 2.486941 5 1 0 -0.933073 1.599185 2.075770 6 6 0 -2.253447 1.129551 0.409959 7 1 0 -3.285426 0.818909 0.292519 8 6 0 -2.066763 2.518380 -0.153050 9 1 0 -1.052123 2.877885 -0.172438 10 6 0 -3.036507 3.290940 -0.595659 11 1 0 -4.061696 2.969812 -0.588118 12 6 0 -0.703355 -0.843834 3.046008 13 1 0 0.168760 -0.254390 3.261987 14 1 0 -2.845864 4.272959 -0.984994 15 1 0 -0.675658 -1.866470 3.371009 16 1 0 -1.633873 0.422446 -0.132842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077340 0.000000 3 C 1.511268 2.204502 0.000000 4 H 2.133854 2.590664 1.085728 0.000000 5 H 2.139100 3.077189 1.084920 1.747391 0.000000 6 C 2.546017 2.812546 1.557549 2.162167 2.176894 7 H 2.872084 2.735802 2.171247 2.418318 3.053257 8 C 3.865452 4.270888 2.533282 2.852681 2.664172 9 H 4.197762 4.805594 2.879996 3.347797 2.589148 10 C 4.898215 5.143809 3.549756 3.540742 3.797763 11 H 5.039781 5.071318 3.832346 3.658835 4.331651 12 C 1.317113 2.068492 2.511151 3.160111 2.638650 13 H 2.097781 3.042447 2.778578 3.445034 2.461074 14 H 5.843730 6.167740 4.429536 4.388905 4.491783 15 H 2.089871 2.404410 3.489530 4.074348 3.708729 16 H 2.671554 2.918303 2.164677 3.039290 2.598808 6 7 8 9 10 6 C 0.000000 7 H 1.084100 0.000000 8 C 1.510191 2.138194 0.000000 9 H 2.199782 3.072981 1.076622 0.000000 10 C 2.509194 2.638514 1.316494 2.070631 0.000000 11 H 2.766313 2.450409 2.091132 3.039535 1.074333 12 C 3.639476 4.124744 4.837079 4.932670 5.983452 13 H 3.989541 4.679862 4.934399 4.805932 6.142030 14 H 3.489680 3.708870 2.092290 2.413293 1.073447 15 H 4.498152 4.847602 5.794918 5.933519 6.921484 16 H 1.085588 1.750926 2.140266 2.523724 3.226428 11 12 13 14 15 11 H 0.000000 12 C 6.247338 0.000000 13 H 6.566243 1.074558 0.000000 14 H 1.825910 6.857179 6.900847 0.000000 15 H 7.108415 1.073395 1.823110 7.834357 0.000000 16 H 3.548334 3.546043 3.902878 4.125716 4.293517 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 16.1541644 1.3465245 1.3246425 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5041848191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691596411 A.U. after 13 cycles Convg = 0.2862D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000948359 -0.000477238 -0.000953299 2 1 -0.000499657 0.000758016 0.000030864 3 6 -0.000067164 -0.000237407 0.000521553 4 1 -0.000375463 0.001083188 -0.000881560 5 1 0.000350941 -0.000971723 -0.000239039 6 6 0.000289724 0.000032850 0.002566438 7 1 -0.000243586 -0.000580938 -0.000209597 8 6 -0.000489432 -0.000006696 -0.000486516 9 1 0.000348583 -0.000401929 0.000081378 10 6 0.000142464 -0.000943155 0.000650005 11 1 -0.000307690 0.000118933 -0.000461047 12 6 -0.000783758 0.000179148 -0.000494407 13 1 -0.000099513 0.000377451 -0.000792860 14 1 -0.000133123 0.000014912 0.000392010 15 1 -0.000095433 0.000043040 0.000457966 16 1 0.001014748 0.001011548 -0.000181888 ------------------------------------------------------------------- Cartesian Forces: Max 0.002566438 RMS 0.000646983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002457145 RMS 0.000635944 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -2.06D-03 DEPred=-2.19D-03 R= 9.39D-01 SS= 1.41D+00 RLast= 8.37D-01 DXNew= 4.0127D+00 2.5114D+00 Trust test= 9.39D-01 RLast= 8.37D-01 DXMaxT set to 2.51D+00 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00180 0.00394 0.00518 0.01308 0.01477 Eigenvalues --- 0.02378 0.02695 0.02885 0.03416 0.04005 Eigenvalues --- 0.04271 0.05351 0.05608 0.09131 0.09418 Eigenvalues --- 0.12649 0.12939 0.14651 0.15904 0.15999 Eigenvalues --- 0.16082 0.16111 0.16431 0.19807 0.21946 Eigenvalues --- 0.22051 0.23163 0.25325 0.29917 0.34055 Eigenvalues --- 0.35380 0.36428 0.36532 0.37151 0.37179 Eigenvalues --- 0.37335 0.37571 0.38217 0.39996 0.40315 Eigenvalues --- 0.52771 0.60882 RFO step: Lambda=-8.29033300D-04 EMin= 1.79584652D-03 Quartic linear search produced a step of 0.10527. Iteration 1 RMS(Cart)= 0.08346319 RMS(Int)= 0.00196217 Iteration 2 RMS(Cart)= 0.00317255 RMS(Int)= 0.00002573 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00002565 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03588 -0.00006 -0.00026 -0.00016 -0.00042 2.03546 R2 2.85588 -0.00145 -0.00012 -0.00489 -0.00501 2.85087 R3 2.48898 -0.00140 -0.00064 -0.00057 -0.00121 2.48778 R4 2.05173 0.00032 -0.00038 0.00040 0.00002 2.05175 R5 2.05020 -0.00020 -0.00032 0.00031 -0.00001 2.05020 R6 2.94334 -0.00246 0.00101 -0.00824 -0.00723 2.93611 R7 2.04865 0.00042 0.00000 0.00165 0.00165 2.05030 R8 2.85385 -0.00124 0.00171 -0.00128 0.00043 2.85428 R9 2.05146 0.00001 -0.00022 -0.00007 -0.00029 2.05117 R10 2.03452 0.00019 -0.00019 0.00058 0.00039 2.03491 R11 2.48781 -0.00045 -0.00048 -0.00057 -0.00105 2.48676 R12 2.03020 0.00025 0.00023 0.00063 0.00086 2.03106 R13 2.02852 -0.00015 -0.00012 -0.00003 -0.00015 2.02837 R14 2.03062 -0.00003 0.00013 -0.00007 0.00006 2.03068 R15 2.02842 0.00010 -0.00006 0.00003 -0.00003 2.02840 A1 2.02041 -0.00043 0.00027 -0.00349 -0.00328 2.01713 A2 2.07990 0.00117 0.00159 0.00518 0.00671 2.08661 A3 2.18281 -0.00074 -0.00187 -0.00146 -0.00338 2.17942 A4 1.90957 0.00099 -0.00032 0.00826 0.00792 1.91749 A5 1.91766 0.00038 -0.00183 0.00182 -0.00005 1.91761 A6 1.95678 -0.00142 0.00040 -0.00894 -0.00856 1.94822 A7 1.87138 0.00009 0.00046 0.00514 0.00558 1.87696 A8 1.89276 -0.00024 0.00127 -0.00357 -0.00228 1.89048 A9 1.91356 0.00026 0.00010 -0.00212 -0.00204 1.91152 A10 1.90668 0.00018 0.00031 0.00185 0.00217 1.90885 A11 1.94301 -0.00004 0.00383 -0.00143 0.00239 1.94540 A12 1.89628 0.00002 0.00055 -0.00225 -0.00170 1.89458 A13 1.91857 -0.00017 -0.00229 0.00217 -0.00016 1.91841 A14 1.87809 0.00022 -0.00108 0.00296 0.00186 1.87995 A15 1.91990 -0.00020 -0.00137 -0.00316 -0.00457 1.91533 A16 2.01562 -0.00012 0.00089 0.00078 0.00160 2.01722 A17 2.18212 -0.00075 -0.00104 -0.00224 -0.00336 2.17877 A18 2.08541 0.00087 0.00038 0.00134 0.00165 2.08705 A19 2.12368 0.00046 0.00022 0.00299 0.00321 2.12689 A20 2.12700 -0.00016 0.00006 -0.00114 -0.00109 2.12591 A21 2.03250 -0.00030 -0.00026 -0.00184 -0.00211 2.03038 A22 2.13398 -0.00099 -0.00142 -0.00335 -0.00478 2.12920 A23 2.12190 0.00058 0.00063 0.00276 0.00338 2.12528 A24 2.02729 0.00040 0.00080 0.00059 0.00137 2.02867 D1 1.18074 -0.00097 0.02386 -0.08565 -0.06179 1.11895 D2 -3.05233 -0.00006 0.02314 -0.07346 -0.05030 -3.10263 D3 -0.91981 -0.00043 0.02224 -0.08098 -0.05871 -0.97852 D4 -1.97334 -0.00075 0.02133 -0.06343 -0.04214 -2.01548 D5 0.07678 0.00017 0.02061 -0.05125 -0.03065 0.04612 D6 2.20930 -0.00020 0.01971 -0.05877 -0.03906 2.17023 D7 -3.13729 -0.00037 0.00163 0.00336 0.00502 -3.13227 D8 0.00007 -0.00028 -0.00093 0.00136 0.00045 0.00053 D9 0.01718 -0.00059 0.00423 -0.01950 -0.01529 0.00190 D10 -3.12864 -0.00050 0.00167 -0.02149 -0.01985 3.13469 D11 1.24096 -0.00026 -0.01657 -0.10010 -0.11668 1.12428 D12 -2.92012 -0.00038 -0.01678 -0.09707 -0.11384 -3.03396 D13 -0.80329 -0.00064 -0.01576 -0.10340 -0.11915 -0.92244 D14 -0.86934 -0.00044 -0.01725 -0.10239 -0.11966 -0.98899 D15 1.25277 -0.00056 -0.01746 -0.09935 -0.11682 1.13595 D16 -2.91358 -0.00082 -0.01645 -0.10569 -0.12213 -3.03571 D17 -2.90737 -0.00056 -0.01856 -0.10535 -0.12391 -3.03128 D18 -0.78527 -0.00068 -0.01877 -0.10231 -0.12108 -0.90634 D19 1.33157 -0.00094 -0.01776 -0.10865 -0.12639 1.20518 D20 1.12878 -0.00015 0.02188 0.00781 0.02970 1.15848 D21 -2.00352 0.00003 0.01531 0.02384 0.03916 -1.96436 D22 -3.03923 -0.00006 0.02328 0.01066 0.03392 -3.00531 D23 0.11165 0.00012 0.01672 0.02669 0.04338 0.15503 D24 -0.97421 -0.00002 0.01962 0.01368 0.03333 -0.94088 D25 2.17667 0.00015 0.01305 0.02972 0.04278 2.21946 D26 -0.00426 -0.00039 0.00424 -0.00538 -0.00115 -0.00541 D27 3.13989 -0.00042 0.00257 -0.00642 -0.00386 3.13603 D28 -3.13622 -0.00020 -0.00259 0.01125 0.00866 -3.12756 D29 0.00793 -0.00023 -0.00426 0.01021 0.00595 0.01388 Item Value Threshold Converged? Maximum Force 0.002457 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.248614 0.001800 NO RMS Displacement 0.084047 0.001200 NO Predicted change in Energy=-4.831205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.782509 -0.322044 2.432074 2 1 0 -2.682583 -0.895698 2.287242 3 6 0 -1.820626 1.092533 1.909157 4 1 0 -2.564779 1.666805 2.452552 5 1 0 -0.859436 1.570176 2.067316 6 6 0 -2.179055 1.134887 0.397938 7 1 0 -3.186820 0.758649 0.256466 8 6 0 -2.070121 2.535494 -0.156858 9 1 0 -1.076212 2.949009 -0.183476 10 6 0 -3.086367 3.259646 -0.574636 11 1 0 -4.094735 2.888325 -0.552484 12 6 0 -0.752556 -0.872302 3.039953 13 1 0 0.161091 -0.333610 3.212599 14 1 0 -2.953442 4.254047 -0.956234 15 1 0 -0.782041 -1.883653 3.398349 16 1 0 -1.502312 0.475357 -0.136109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077120 0.000000 3 C 1.508616 2.199767 0.000000 4 H 2.137262 2.570531 1.085740 0.000000 5 H 2.136729 3.074535 1.084917 1.750982 0.000000 6 C 2.533299 2.818915 1.553721 2.157118 2.172025 7 H 2.805933 2.667428 2.170105 2.456518 3.058508 8 C 3.866628 4.256972 2.532351 2.794338 2.710082 9 H 4.247322 4.844238 2.894783 3.287631 2.648440 10 C 4.854776 5.061646 3.530964 3.460211 3.846224 11 H 4.955849 4.937311 3.802120 3.586519 4.366695 12 C 1.316474 2.071744 2.506002 3.174312 2.631188 13 H 2.094501 3.042813 2.767679 3.465501 2.444903 14 H 5.813116 6.092074 4.414625 4.297057 4.553007 15 H 2.091231 2.413022 3.486263 4.083924 3.702240 16 H 2.703687 3.024146 2.159941 3.041307 2.543029 6 7 8 9 10 6 C 0.000000 7 H 1.084970 0.000000 8 C 1.510419 2.138932 0.000000 9 H 2.201214 3.073417 1.076828 0.000000 10 C 2.506734 2.637386 1.315937 2.071286 0.000000 11 H 2.765443 2.452392 2.092862 3.041599 1.074790 12 C 3.611641 4.041466 4.854756 5.009757 5.965310 13 H 3.943993 4.597855 4.956138 4.882605 6.148221 14 H 3.487494 3.707143 2.091096 2.413353 1.073368 15 H 4.479475 4.757747 5.816142 6.022510 6.895509 16 H 1.085433 1.752694 2.137054 2.510529 3.233233 11 12 13 14 15 11 H 0.000000 12 C 6.182077 0.000000 13 H 6.532134 1.074592 0.000000 14 H 1.825037 6.862424 6.937297 0.000000 15 H 7.025297 1.073381 1.823906 7.832543 0.000000 16 H 3.566011 3.530679 3.825596 4.129997 4.310002 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 16.1718922 1.3527516 1.3339008 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8160997371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.692211556 A.U. after 11 cycles Convg = 0.4620D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000302118 0.000097597 0.001646462 2 1 -0.000010611 0.000052673 -0.000166188 3 6 0.000443748 0.000171003 -0.001175443 4 1 -0.000168336 0.000258598 -0.000216215 5 1 -0.000001926 -0.000260516 0.000018758 6 6 0.000199858 0.000748162 0.000254462 7 1 0.000227151 -0.000190736 0.000085187 8 6 -0.000323248 -0.000451083 0.000686135 9 1 0.000177852 -0.000451245 -0.000265135 10 6 -0.000356176 0.000117413 0.000174210 11 1 0.000173905 -0.000216536 -0.000628896 12 6 -0.000302085 -0.000192867 -0.000221424 13 1 -0.000015781 0.000114175 -0.000408022 14 1 -0.000160089 0.000188373 0.000393267 15 1 0.000077419 -0.000115108 -0.000187292 16 1 0.000340437 0.000130098 0.000010136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001646462 RMS 0.000405895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000921220 RMS 0.000299406 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -6.15D-04 DEPred=-4.83D-04 R= 1.27D+00 SS= 1.41D+00 RLast= 3.92D-01 DXNew= 4.2236D+00 1.1745D+00 Trust test= 1.27D+00 RLast= 3.92D-01 DXMaxT set to 2.51D+00 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00177 0.00240 0.00488 0.01379 0.01545 Eigenvalues --- 0.02387 0.02850 0.02891 0.03294 0.04094 Eigenvalues --- 0.04283 0.05388 0.05598 0.09170 0.09367 Eigenvalues --- 0.12675 0.12939 0.14609 0.15955 0.16002 Eigenvalues --- 0.16044 0.16090 0.16424 0.19913 0.22010 Eigenvalues --- 0.22229 0.23163 0.25786 0.29947 0.33653 Eigenvalues --- 0.35350 0.36423 0.36492 0.37149 0.37234 Eigenvalues --- 0.37342 0.37570 0.38212 0.40008 0.40315 Eigenvalues --- 0.52779 0.60873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.61755027D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.72036 -0.72036 Iteration 1 RMS(Cart)= 0.12832565 RMS(Int)= 0.00633324 Iteration 2 RMS(Cart)= 0.01053945 RMS(Int)= 0.00007613 Iteration 3 RMS(Cart)= 0.00005543 RMS(Int)= 0.00007031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03546 0.00000 -0.00030 0.00012 -0.00018 2.03528 R2 2.85087 0.00026 -0.00361 0.00119 -0.00242 2.84845 R3 2.48778 -0.00048 -0.00087 -0.00023 -0.00110 2.48667 R4 2.05175 0.00014 0.00002 0.00000 0.00001 2.05176 R5 2.05020 -0.00011 0.00000 -0.00016 -0.00017 2.05003 R6 2.93611 -0.00076 -0.00521 0.00125 -0.00396 2.93215 R7 2.05030 -0.00016 0.00119 -0.00092 0.00027 2.05056 R8 2.85428 -0.00092 0.00031 -0.00164 -0.00133 2.85294 R9 2.05117 0.00013 -0.00021 0.00036 0.00015 2.05133 R10 2.03491 0.00000 0.00028 -0.00018 0.00010 2.03501 R11 2.48676 0.00033 -0.00076 0.00043 -0.00032 2.48644 R12 2.03106 -0.00010 0.00062 -0.00073 -0.00011 2.03095 R13 2.02837 0.00001 -0.00011 0.00031 0.00020 2.02857 R14 2.03068 -0.00002 0.00005 -0.00013 -0.00009 2.03060 R15 2.02840 0.00004 -0.00002 -0.00008 -0.00010 2.02829 A1 2.01713 -0.00015 -0.00236 -0.00047 -0.00316 2.01397 A2 2.08661 0.00010 0.00483 -0.00060 0.00390 2.09050 A3 2.17942 0.00005 -0.00244 0.00144 -0.00133 2.17810 A4 1.91749 -0.00013 0.00571 -0.00531 0.00037 1.91787 A5 1.91761 0.00012 -0.00004 0.00270 0.00262 1.92023 A6 1.94822 0.00017 -0.00616 0.00137 -0.00480 1.94342 A7 1.87696 0.00009 0.00402 0.00045 0.00446 1.88142 A8 1.89048 -0.00006 -0.00164 0.00111 -0.00052 1.88996 A9 1.91152 -0.00019 -0.00147 -0.00039 -0.00186 1.90966 A10 1.90885 0.00017 0.00156 -0.00143 0.00013 1.90898 A11 1.94540 -0.00051 0.00172 -0.00109 0.00063 1.94604 A12 1.89458 -0.00003 -0.00122 -0.00161 -0.00283 1.89176 A13 1.91841 0.00004 -0.00011 -0.00044 -0.00056 1.91785 A14 1.87995 -0.00001 0.00134 -0.00074 0.00060 1.88055 A15 1.91533 0.00035 -0.00329 0.00529 0.00200 1.91732 A16 2.01722 -0.00029 0.00115 -0.00165 -0.00052 2.01670 A17 2.17877 -0.00014 -0.00242 0.00137 -0.00107 2.17769 A18 2.08705 0.00043 0.00119 0.00053 0.00169 2.08875 A19 2.12689 -0.00008 0.00231 -0.00188 0.00042 2.12731 A20 2.12591 0.00015 -0.00079 0.00160 0.00080 2.12671 A21 2.03038 -0.00007 -0.00152 0.00028 -0.00125 2.02913 A22 2.12920 -0.00038 -0.00344 -0.00122 -0.00470 2.12450 A23 2.12528 0.00019 0.00244 0.00050 0.00291 2.12820 A24 2.02867 0.00019 0.00099 0.00085 0.00180 2.03047 D1 1.11895 -0.00014 -0.04451 -0.10731 -0.15186 0.96709 D2 -3.10263 -0.00004 -0.03624 -0.10834 -0.14459 3.03597 D3 -0.97852 -0.00009 -0.04230 -0.10605 -0.14836 -1.12689 D4 -2.01548 -0.00054 -0.03036 -0.16655 -0.19690 -2.21237 D5 0.04612 -0.00044 -0.02208 -0.16757 -0.18962 -0.14350 D6 2.17023 -0.00049 -0.02814 -0.16528 -0.19340 1.97684 D7 -3.13227 -0.00048 0.00362 -0.02558 -0.02199 3.12893 D8 0.00053 -0.00001 0.00033 -0.00777 -0.00747 -0.00694 D9 0.00190 -0.00007 -0.01101 0.03585 0.02486 0.02675 D10 3.13469 0.00040 -0.01430 0.05365 0.03938 -3.10911 D11 1.12428 -0.00029 -0.08405 -0.04980 -0.13385 0.99043 D12 -3.03396 -0.00046 -0.08201 -0.05203 -0.13404 3.11518 D13 -0.92244 -0.00036 -0.08583 -0.04720 -0.13303 -1.05547 D14 -0.98899 -0.00020 -0.08620 -0.04478 -0.13098 -1.11997 D15 1.13595 -0.00036 -0.08415 -0.04702 -0.13118 1.00477 D16 -3.03571 -0.00027 -0.08798 -0.04218 -0.13017 3.11731 D17 -3.03128 -0.00016 -0.08926 -0.04574 -0.13499 3.11691 D18 -0.90634 -0.00033 -0.08722 -0.04798 -0.13519 -1.04153 D19 1.20518 -0.00023 -0.09104 -0.04314 -0.13418 1.07101 D20 1.15848 -0.00008 0.02140 -0.02679 -0.00539 1.15309 D21 -1.96436 -0.00010 0.02821 -0.04232 -0.01411 -1.97848 D22 -3.00531 -0.00018 0.02443 -0.02962 -0.00519 -3.01050 D23 0.15503 -0.00020 0.03125 -0.04515 -0.01391 0.14112 D24 -0.94088 0.00004 0.02401 -0.02759 -0.00358 -0.94447 D25 2.21946 0.00003 0.03082 -0.04313 -0.01230 2.20715 D26 -0.00541 -0.00058 -0.00083 -0.01202 -0.01284 -0.01825 D27 3.13603 -0.00039 -0.00278 -0.00089 -0.00367 3.13236 D28 -3.12756 -0.00059 0.00624 -0.02811 -0.02187 3.13375 D29 0.01388 -0.00039 0.00429 -0.01698 -0.01270 0.00118 Item Value Threshold Converged? Maximum Force 0.000921 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.389413 0.001800 NO RMS Displacement 0.131817 0.001200 NO Predicted change in Energy=-3.734180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836849 -0.263206 2.496913 2 1 0 -2.802271 -0.739165 2.459464 3 6 0 -1.784990 1.137782 1.943201 4 1 0 -2.519049 1.760694 2.445179 5 1 0 -0.806201 1.570950 2.119811 6 6 0 -2.090046 1.155597 0.421963 7 1 0 -3.058357 0.699497 0.243597 8 6 0 -2.075179 2.561139 -0.128914 9 1 0 -1.118593 3.055514 -0.114522 10 6 0 -3.128925 3.194710 -0.597364 11 1 0 -4.098699 2.732999 -0.634933 12 6 0 -0.800065 -0.924277 2.965564 13 1 0 0.179291 -0.484014 3.006531 14 1 0 -3.066273 4.199106 -0.971006 15 1 0 -0.884035 -1.932954 3.322706 16 1 0 -1.342264 0.553251 -0.084341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077023 0.000000 3 C 1.507333 2.196433 0.000000 4 H 2.136409 2.515892 1.085746 0.000000 5 H 2.137421 3.071854 1.084829 1.753771 0.000000 6 C 2.526367 2.872072 1.551626 2.154899 2.168747 7 H 2.737939 2.654316 2.168458 2.502789 3.058073 8 C 3.863766 4.256802 2.530576 2.731974 2.765419 9 H 4.283619 4.884646 2.890676 3.192163 2.700697 10 C 4.816762 4.992621 3.534343 3.418394 3.926154 11 H 4.888933 4.828244 3.813757 3.595519 4.447417 12 C 1.315892 2.073459 2.503476 3.230291 2.634671 13 H 2.091241 3.042055 2.760307 3.554557 2.445474 14 H 5.783613 6.018666 4.416559 4.232686 4.644167 15 H 2.092330 2.418666 3.484849 4.133565 3.705449 16 H 2.752107 3.205137 2.156064 3.039936 2.486234 6 7 8 9 10 6 C 0.000000 7 H 1.085112 0.000000 8 C 1.509713 2.138016 0.000000 9 H 2.200278 3.072743 1.076880 0.000000 10 C 2.505250 2.634062 1.315766 2.072184 0.000000 11 H 2.764039 2.447296 2.092899 3.042347 1.074733 12 C 3.529849 3.891738 4.832166 5.042532 5.923183 13 H 3.810277 4.417790 4.917988 4.894256 6.120896 14 H 3.486593 3.704402 2.091489 2.415538 1.073474 15 H 4.405442 4.597649 5.790455 6.062538 6.833697 16 H 1.085515 1.753256 2.137935 2.512421 3.229962 11 12 13 14 15 11 H 0.000000 12 C 6.100839 0.000000 13 H 6.473843 1.074546 0.000000 14 H 1.824368 6.846995 6.948821 0.000000 15 H 6.911446 1.073327 1.824844 7.797454 0.000000 16 H 3.557020 3.432053 3.597852 4.129243 4.242541 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 15.7761345 1.3681782 1.3514166 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2075304148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.692493993 A.U. after 13 cycles Convg = 0.2073D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067614 -0.001223773 -0.001615900 2 1 0.000016667 0.000018828 0.000682211 3 6 -0.000149256 0.001329341 0.000999343 4 1 0.000251355 0.000154740 -0.000060656 5 1 -0.000142433 0.000146615 0.000080643 6 6 -0.000486753 0.000155833 -0.000830154 7 1 0.000204703 0.000076526 0.000041329 8 6 0.000623086 -0.000781655 -0.000115825 9 1 -0.000062969 0.000145399 0.000413632 10 6 -0.000370059 0.000292409 -0.000564064 11 1 0.000054167 -0.000015782 0.000206448 12 6 0.000232184 -0.000232787 -0.000231532 13 1 0.000101004 0.000024615 0.000327350 14 1 -0.000035792 0.000031502 0.000204857 15 1 -0.000119299 0.000136152 0.000383899 16 1 -0.000184217 -0.000257961 0.000078419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001615900 RMS 0.000476802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001009849 RMS 0.000260612 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -2.82D-04 DEPred=-3.73D-04 R= 7.56D-01 SS= 1.41D+00 RLast= 5.85D-01 DXNew= 4.2236D+00 1.7539D+00 Trust test= 7.56D-01 RLast= 5.85D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00171 0.00276 0.00483 0.01393 0.01666 Eigenvalues --- 0.02404 0.02882 0.03007 0.03257 0.04155 Eigenvalues --- 0.04294 0.05405 0.05605 0.09137 0.09344 Eigenvalues --- 0.12667 0.12915 0.14610 0.15984 0.16006 Eigenvalues --- 0.16040 0.16090 0.16432 0.19905 0.22010 Eigenvalues --- 0.22235 0.23290 0.25757 0.30015 0.33591 Eigenvalues --- 0.35349 0.36422 0.36496 0.37149 0.37233 Eigenvalues --- 0.37342 0.37574 0.38210 0.40006 0.40315 Eigenvalues --- 0.52750 0.60947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.65336300D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75342 0.34619 -0.09961 Iteration 1 RMS(Cart)= 0.01793414 RMS(Int)= 0.00009499 Iteration 2 RMS(Cart)= 0.00017727 RMS(Int)= 0.00000654 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000654 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03528 -0.00005 0.00000 -0.00004 -0.00003 2.03525 R2 2.84845 0.00101 0.00010 0.00346 0.00356 2.85201 R3 2.48667 0.00038 0.00015 0.00055 0.00070 2.48738 R4 2.05176 -0.00011 0.00000 -0.00027 -0.00027 2.05149 R5 2.05003 -0.00006 0.00004 -0.00034 -0.00030 2.04973 R6 2.93215 0.00060 0.00026 0.00283 0.00309 2.93524 R7 2.05056 -0.00022 0.00010 -0.00084 -0.00074 2.04982 R8 2.85294 -0.00036 0.00037 -0.00121 -0.00084 2.85211 R9 2.05133 -0.00002 -0.00007 -0.00001 -0.00008 2.05124 R10 2.03501 0.00002 0.00001 -0.00010 -0.00008 2.03493 R11 2.48644 0.00048 -0.00002 0.00129 0.00127 2.48770 R12 2.03095 -0.00005 0.00011 -0.00036 -0.00024 2.03071 R13 2.02857 -0.00004 -0.00006 -0.00004 -0.00010 2.02847 R14 2.03060 0.00011 0.00003 0.00018 0.00021 2.03080 R15 2.02829 0.00001 0.00002 0.00006 0.00008 2.02837 A1 2.01397 0.00022 0.00045 0.00123 0.00168 2.01565 A2 2.09050 -0.00033 -0.00029 -0.00142 -0.00172 2.08879 A3 2.17810 0.00012 -0.00001 0.00060 0.00059 2.17869 A4 1.91787 0.00035 0.00070 0.00077 0.00147 1.91933 A5 1.92023 0.00006 -0.00065 -0.00027 -0.00093 1.91930 A6 1.94342 -0.00045 0.00033 -0.00018 0.00015 1.94357 A7 1.88142 -0.00019 -0.00054 -0.00168 -0.00222 1.87919 A8 1.88996 0.00008 -0.00010 0.00133 0.00123 1.89119 A9 1.90966 0.00016 0.00026 0.00000 0.00026 1.90991 A10 1.90898 0.00020 0.00018 0.00034 0.00053 1.90950 A11 1.94604 -0.00053 0.00008 -0.00114 -0.00106 1.94497 A12 1.89176 0.00001 0.00053 -0.00082 -0.00030 1.89146 A13 1.91785 0.00020 0.00012 0.00036 0.00048 1.91834 A14 1.88055 -0.00014 0.00004 -0.00122 -0.00118 1.87936 A15 1.91732 0.00027 -0.00095 0.00246 0.00151 1.91883 A16 2.01670 -0.00002 0.00029 -0.00089 -0.00061 2.01609 A17 2.17769 -0.00001 -0.00007 0.00041 0.00033 2.17802 A18 2.08875 0.00003 -0.00025 0.00042 0.00016 2.08890 A19 2.12731 -0.00015 0.00022 -0.00129 -0.00109 2.12623 A20 2.12671 0.00007 -0.00031 0.00086 0.00054 2.12725 A21 2.02913 0.00008 0.00010 0.00049 0.00057 2.02971 A22 2.12450 0.00022 0.00068 0.00043 0.00108 2.12559 A23 2.12820 -0.00015 -0.00038 -0.00043 -0.00083 2.12736 A24 2.03047 -0.00007 -0.00031 0.00005 -0.00028 2.03019 D1 0.96709 -0.00022 0.03129 -0.03718 -0.00590 0.96120 D2 3.03597 -0.00021 0.03064 -0.03893 -0.00829 3.02767 D3 -1.12689 -0.00027 0.03073 -0.03924 -0.00850 -1.13539 D4 -2.21237 0.00029 0.04435 -0.02451 0.01985 -2.19252 D5 -0.14350 0.00029 0.04370 -0.02626 0.01745 -0.12605 D6 1.97684 0.00024 0.04380 -0.02656 0.01724 1.99408 D7 3.12893 0.00052 0.00592 0.01478 0.02070 -3.13355 D8 -0.00694 -0.00009 0.00189 0.00288 0.00476 -0.00217 D9 0.02675 -0.00002 -0.00765 0.00154 -0.00611 0.02064 D10 -3.10911 -0.00063 -0.01169 -0.01037 -0.02205 -3.13116 D11 0.99043 0.00016 0.02138 0.00272 0.02410 1.01454 D12 3.11518 0.00020 0.02171 0.00266 0.02437 3.13955 D13 -1.05547 0.00021 0.02093 0.00446 0.02539 -1.03008 D14 -1.11997 -0.00005 0.02038 0.00101 0.02139 -1.09859 D15 1.00477 -0.00001 0.02071 0.00095 0.02166 1.02643 D16 3.11731 0.00000 0.01993 0.00275 0.02268 3.13999 D17 3.11691 0.00004 0.02094 0.00226 0.02321 3.14012 D18 -1.04153 0.00008 0.02127 0.00220 0.02348 -1.01805 D19 1.07101 0.00010 0.02050 0.00400 0.02450 1.09550 D20 1.15309 -0.00025 0.00429 -0.02521 -0.02092 1.13217 D21 -1.97848 -0.00001 0.00738 -0.01814 -0.01076 -1.98924 D22 -3.01050 -0.00022 0.00466 -0.02529 -0.02063 -3.03113 D23 0.14112 0.00003 0.00775 -0.01822 -0.01047 0.13065 D24 -0.94447 -0.00011 0.00420 -0.02507 -0.02087 -0.96533 D25 2.20715 0.00013 0.00730 -0.01800 -0.01071 2.19644 D26 -0.01825 0.00002 0.00305 -0.00454 -0.00149 -0.01974 D27 3.13236 -0.00030 0.00052 -0.01216 -0.01164 3.12073 D28 3.13375 0.00027 0.00626 0.00281 0.00907 -3.14036 D29 0.00118 -0.00005 0.00372 -0.00481 -0.00108 0.00010 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.052459 0.001800 NO RMS Displacement 0.017872 0.001200 NO Predicted change in Energy=-4.704805D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829042 -0.274113 2.488583 2 1 0 -2.790812 -0.758073 2.461734 3 6 0 -1.793764 1.131508 1.940197 4 1 0 -2.529343 1.746632 2.449195 5 1 0 -0.818325 1.572715 2.114459 6 6 0 -2.106363 1.153219 0.418872 7 1 0 -3.081249 0.710563 0.244889 8 6 0 -2.074356 2.558438 -0.130881 9 1 0 -1.114684 3.046054 -0.101964 10 6 0 -3.119443 3.203628 -0.604723 11 1 0 -4.092957 2.750723 -0.648530 12 6 0 -0.787135 -0.920863 2.966805 13 1 0 0.186288 -0.468220 3.016270 14 1 0 -3.046988 4.211205 -0.967728 15 1 0 -0.864307 -1.925346 3.337179 16 1 0 -1.370024 0.539552 -0.090507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077005 0.000000 3 C 1.509219 2.199232 0.000000 4 H 2.139014 2.518346 1.085603 0.000000 5 H 2.138292 3.073090 1.084672 1.752107 0.000000 6 C 2.529404 2.880068 1.553261 2.157143 2.170261 7 H 2.751686 2.675004 2.169996 2.497400 3.059318 8 C 3.865892 4.270153 2.530657 2.742779 2.755143 9 H 4.271387 4.883987 2.880461 3.193457 2.677888 10 C 4.829944 5.020580 3.539452 3.434745 3.917776 11 H 4.910847 4.866309 3.822258 3.612339 4.443537 12 C 1.316264 2.072756 2.505883 3.227806 2.635412 13 H 2.092292 3.042146 2.763633 3.549900 2.447025 14 H 5.792025 6.043223 4.417141 4.244696 4.629086 15 H 2.092223 2.416683 3.487091 4.128471 3.705886 16 H 2.743074 3.196310 2.157249 3.041570 2.496733 6 7 8 9 10 6 C 0.000000 7 H 1.084720 0.000000 8 C 1.509270 2.137681 0.000000 9 H 2.199437 3.072817 1.076836 0.000000 10 C 2.505645 2.634136 1.316435 2.072837 0.000000 11 H 2.763679 2.446222 2.092769 3.042378 1.074603 12 C 3.540358 3.915780 4.833025 5.026037 5.933539 13 H 3.825152 4.443747 4.916883 4.875042 6.125513 14 H 3.486935 3.704876 2.092358 2.416801 1.073421 15 H 4.420043 4.628726 5.796204 6.050223 6.850591 16 H 1.085472 1.752149 2.138602 2.519501 3.228341 11 12 13 14 15 11 H 0.000000 12 C 6.122062 0.000000 13 H 6.488782 1.074656 0.000000 14 H 1.824539 6.850226 6.944302 0.000000 15 H 6.940870 1.073368 1.824814 7.807277 0.000000 16 H 3.551765 3.437982 3.617980 4.130710 4.252117 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 15.8498137 1.3642396 1.3473044 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0693883143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.692528674 A.U. after 10 cycles Convg = 0.4542D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186806 0.000149366 0.000386485 2 1 0.000126461 -0.000109641 -0.000298655 3 6 0.000082928 0.000025629 -0.000165459 4 1 -0.000024886 -0.000085146 -0.000060330 5 1 0.000102020 -0.000004064 -0.000098423 6 6 -0.000115561 0.000007702 -0.000297946 7 1 -0.000047557 -0.000050799 0.000103474 8 6 -0.000276770 0.000101409 0.000236895 9 1 0.000038784 0.000056993 0.000014808 10 6 0.000238051 -0.000036397 0.000414221 11 1 -0.000014277 -0.000068871 -0.000063679 12 6 -0.000170863 0.000386570 0.000315378 13 1 0.000088001 -0.000134295 -0.000220718 14 1 0.000087245 -0.000109270 -0.000181595 15 1 0.000014119 -0.000053821 -0.000178062 16 1 0.000059114 -0.000075367 0.000093607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414221 RMS 0.000167858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000419855 RMS 0.000128295 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -3.47D-05 DEPred=-4.70D-05 R= 7.37D-01 SS= 1.41D+00 RLast= 9.49D-02 DXNew= 4.2236D+00 2.8473D-01 Trust test= 7.37D-01 RLast= 9.49D-02 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00182 0.00267 0.00459 0.01392 0.01821 Eigenvalues --- 0.02453 0.02888 0.03247 0.03850 0.04265 Eigenvalues --- 0.04344 0.05420 0.05629 0.09148 0.09291 Eigenvalues --- 0.12652 0.12927 0.14628 0.15898 0.16002 Eigenvalues --- 0.16044 0.16090 0.16404 0.19858 0.21863 Eigenvalues --- 0.22153 0.22840 0.25843 0.30293 0.33548 Eigenvalues --- 0.35351 0.36422 0.36494 0.37142 0.37267 Eigenvalues --- 0.37342 0.37579 0.38228 0.40009 0.40316 Eigenvalues --- 0.52975 0.61530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-3.20106325D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70466 0.23783 0.02512 0.03239 Iteration 1 RMS(Cart)= 0.00557003 RMS(Int)= 0.00001776 Iteration 2 RMS(Cart)= 0.00002081 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03525 -0.00006 0.00003 -0.00015 -0.00012 2.03513 R2 2.85201 -0.00022 -0.00075 0.00040 -0.00035 2.85166 R3 2.48738 -0.00018 -0.00011 -0.00013 -0.00024 2.48714 R4 2.05149 -0.00006 0.00008 -0.00020 -0.00012 2.05137 R5 2.04973 0.00007 0.00010 0.00004 0.00014 2.04987 R6 2.93524 -0.00031 -0.00045 -0.00007 -0.00052 2.93471 R7 2.04982 0.00005 0.00015 -0.00010 0.00005 2.04987 R8 2.85211 -0.00020 0.00031 -0.00099 -0.00068 2.85143 R9 2.05124 0.00004 0.00002 0.00005 0.00008 2.05132 R10 2.03493 0.00006 0.00001 0.00014 0.00015 2.03508 R11 2.48770 -0.00041 -0.00032 -0.00023 -0.00055 2.48716 R12 2.03071 0.00004 0.00005 0.00005 0.00010 2.03080 R13 2.02847 -0.00004 0.00002 -0.00011 -0.00009 2.02838 R14 2.03080 0.00001 -0.00006 0.00012 0.00006 2.03086 R15 2.02837 -0.00001 -0.00002 0.00002 0.00000 2.02837 A1 2.01565 0.00008 -0.00021 0.00057 0.00038 2.01603 A2 2.08879 0.00004 0.00007 -0.00030 -0.00022 2.08857 A3 2.17869 -0.00013 0.00001 -0.00026 -0.00022 2.17846 A4 1.91933 0.00001 -0.00071 0.00107 0.00036 1.91969 A5 1.91930 0.00005 0.00013 0.00006 0.00019 1.91949 A6 1.94357 -0.00006 0.00051 -0.00094 -0.00043 1.94314 A7 1.87919 0.00005 0.00022 0.00022 0.00044 1.87963 A8 1.89119 -0.00002 -0.00026 -0.00004 -0.00030 1.89088 A9 1.90991 -0.00003 0.00010 -0.00033 -0.00024 1.90968 A10 1.90950 0.00006 -0.00023 0.00029 0.00006 1.90956 A11 1.94497 -0.00042 0.00020 -0.00214 -0.00194 1.94304 A12 1.89146 0.00000 0.00030 -0.00084 -0.00053 1.89093 A13 1.91834 0.00019 -0.00011 0.00123 0.00112 1.91946 A14 1.87936 -0.00002 0.00025 0.00023 0.00049 1.87985 A15 1.91883 0.00020 -0.00041 0.00127 0.00086 1.91969 A16 2.01609 0.00004 0.00016 -0.00008 0.00008 2.01617 A17 2.17802 -0.00003 0.00007 -0.00004 0.00004 2.17806 A18 2.08890 -0.00001 -0.00020 0.00009 -0.00010 2.08880 A19 2.12623 -0.00001 0.00019 -0.00020 -0.00001 2.12621 A20 2.12725 -0.00004 -0.00017 -0.00008 -0.00026 2.12699 A21 2.02971 0.00005 -0.00003 0.00029 0.00026 2.02997 A22 2.12559 0.00009 0.00011 0.00065 0.00075 2.12634 A23 2.12736 -0.00007 -0.00003 -0.00045 -0.00048 2.12688 A24 2.03019 -0.00002 -0.00007 -0.00016 -0.00023 2.02997 D1 0.96120 0.00007 0.01248 0.00087 0.01335 0.97454 D2 3.02767 0.00017 0.01239 0.00182 0.01422 3.04189 D3 -1.13539 0.00012 0.01295 0.00082 0.01377 -1.12162 D4 -2.19252 -0.00012 0.00683 0.00150 0.00832 -2.18420 D5 -0.12605 -0.00001 0.00675 0.00245 0.00920 -0.11685 D6 1.99408 -0.00006 0.00730 0.00145 0.00874 2.00282 D7 -3.13355 -0.00032 -0.00501 -0.00312 -0.00813 3.14150 D8 -0.00217 0.00006 -0.00099 0.00054 -0.00045 -0.00262 D9 0.02064 -0.00014 0.00087 -0.00378 -0.00291 0.01773 D10 -3.13116 0.00025 0.00489 -0.00012 0.00476 -3.12640 D11 1.01454 -0.00001 0.00436 -0.00029 0.00406 1.01860 D12 3.13955 0.00000 0.00420 0.00004 0.00424 -3.13939 D13 -1.03008 -0.00002 0.00401 -0.00026 0.00375 -1.02633 D14 -1.09859 0.00003 0.00509 -0.00101 0.00408 -1.09450 D15 1.02643 0.00004 0.00493 -0.00067 0.00426 1.03069 D16 3.13999 0.00002 0.00474 -0.00098 0.00377 -3.13943 D17 3.14012 -0.00001 0.00492 -0.00106 0.00386 -3.13921 D18 -1.01805 0.00000 0.00476 -0.00072 0.00404 -1.01402 D19 1.09550 -0.00002 0.00457 -0.00103 0.00355 1.09905 D20 1.13217 -0.00002 0.00553 -0.00919 -0.00367 1.12850 D21 -1.98924 -0.00007 0.00272 -0.00759 -0.00487 -1.99411 D22 -3.03113 -0.00009 0.00529 -0.00941 -0.00412 -3.03525 D23 0.13065 -0.00014 0.00249 -0.00781 -0.00532 0.12533 D24 -0.96533 0.00012 0.00529 -0.00760 -0.00231 -0.96765 D25 2.19644 0.00006 0.00248 -0.00600 -0.00352 2.19293 D26 -0.01974 -0.00004 0.00122 -0.00197 -0.00075 -0.02049 D27 3.12073 0.00022 0.00377 0.00170 0.00547 3.12620 D28 -3.14036 -0.00010 -0.00170 -0.00030 -0.00201 3.14082 D29 0.00010 0.00016 0.00086 0.00336 0.00422 0.00432 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.020165 0.001800 NO RMS Displacement 0.005571 0.001200 NO Predicted change in Energy=-6.750013D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.827363 -0.274947 2.487310 2 1 0 -2.785963 -0.764417 2.451063 3 6 0 -1.794291 1.130758 1.939507 4 1 0 -2.528788 1.745509 2.450383 5 1 0 -0.818386 1.572349 2.110625 6 6 0 -2.111355 1.152335 0.419387 7 1 0 -3.088306 0.712922 0.248642 8 6 0 -2.075242 2.557660 -0.128857 9 1 0 -1.114240 3.042766 -0.098940 10 6 0 -3.117796 3.205556 -0.603782 11 1 0 -4.092173 2.754662 -0.650323 12 6 0 -0.785573 -0.917762 2.970716 13 1 0 0.186742 -0.463007 3.023162 14 1 0 -3.041128 4.211535 -0.970197 15 1 0 -0.860426 -1.924129 3.336422 16 1 0 -1.378215 0.535832 -0.091267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076944 0.000000 3 C 1.509035 2.199270 0.000000 4 H 2.139065 2.523067 1.085541 0.000000 5 H 2.138323 3.073716 1.084746 1.752397 0.000000 6 C 2.528654 2.873454 1.552984 2.156629 2.169900 7 H 2.752725 2.669194 2.169812 2.495388 3.059106 8 C 3.863863 4.265830 2.528460 2.741856 2.750601 9 H 4.266668 4.877685 2.876371 3.191061 2.670549 10 C 4.830524 5.020246 3.539034 3.436072 3.914416 11 H 4.914533 4.869157 3.824205 3.616205 4.442789 12 C 1.316138 2.072465 2.505462 3.225300 2.634670 13 H 2.092635 3.042222 2.763854 3.546790 2.446565 14 H 5.792762 6.044024 4.417257 4.247840 4.625727 15 H 2.091832 2.415882 3.486519 4.127317 3.705361 16 H 2.740101 3.183683 2.156640 3.040908 2.497219 6 7 8 9 10 6 C 0.000000 7 H 1.084744 0.000000 8 C 1.508912 2.138192 0.000000 9 H 2.199234 3.073422 1.076916 0.000000 10 C 2.505097 2.634524 1.316146 2.072583 0.000000 11 H 2.763217 2.446342 2.092545 3.042221 1.074654 12 C 3.542920 3.920637 4.832097 5.021613 5.934479 13 H 3.830173 4.450473 4.916933 4.871398 6.126422 14 H 3.486277 3.705143 2.091911 2.416197 1.073374 15 H 4.420243 4.631617 5.793994 6.044517 6.850882 16 H 1.085513 1.752514 2.138937 2.520806 3.227420 11 12 13 14 15 11 H 0.000000 12 C 6.126355 0.000000 13 H 6.492842 1.074685 0.000000 14 H 1.824690 6.850402 6.943875 0.000000 15 H 6.944740 1.073368 1.824710 7.806971 0.000000 16 H 3.549833 3.440916 3.625802 4.128994 4.250713 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 15.8853400 1.3643558 1.3472337 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1010219159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.692534750 A.U. after 9 cycles Convg = 0.6071D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040395 0.000117936 0.000109374 2 1 -0.000003152 0.000017778 -0.000021036 3 6 -0.000001674 -0.000116589 -0.000037041 4 1 -0.000028664 -0.000029506 0.000002258 5 1 0.000027720 -0.000034149 -0.000026424 6 6 0.000049643 0.000049061 0.000029936 7 1 -0.000017967 0.000011329 0.000031506 8 6 -0.000054757 -0.000008008 0.000035864 9 1 0.000006986 -0.000008720 0.000008135 10 6 0.000035838 -0.000033604 -0.000156897 11 1 -0.000008549 0.000010604 0.000032638 12 6 0.000056423 -0.000017648 -0.000083642 13 1 -0.000033925 0.000009829 0.000033392 14 1 -0.000014863 0.000024315 0.000053914 15 1 0.000005891 -0.000007427 0.000006574 16 1 0.000021445 0.000014800 -0.000018552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156897 RMS 0.000046844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000095674 RMS 0.000027015 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -6.08D-06 DEPred=-6.75D-06 R= 9.00D-01 SS= 1.41D+00 RLast= 3.47D-02 DXNew= 4.2236D+00 1.0396D-01 Trust test= 9.00D-01 RLast= 3.47D-02 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00185 0.00268 0.00410 0.01387 0.01815 Eigenvalues --- 0.02491 0.02946 0.03243 0.04038 0.04307 Eigenvalues --- 0.04537 0.05412 0.05601 0.09133 0.09304 Eigenvalues --- 0.12647 0.12927 0.14684 0.15940 0.16008 Eigenvalues --- 0.16068 0.16090 0.16407 0.19849 0.21827 Eigenvalues --- 0.22238 0.23660 0.25827 0.30295 0.33426 Eigenvalues --- 0.35354 0.36414 0.36496 0.37142 0.37264 Eigenvalues --- 0.37349 0.37581 0.38223 0.40008 0.40315 Eigenvalues --- 0.52998 0.61647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.57145760D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90639 0.08030 0.02606 -0.02915 0.01640 Iteration 1 RMS(Cart)= 0.00200928 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03513 0.00000 0.00002 -0.00004 -0.00003 2.03510 R2 2.85166 -0.00010 0.00004 -0.00042 -0.00038 2.85128 R3 2.48714 0.00001 0.00002 0.00003 0.00005 2.48719 R4 2.05137 0.00000 0.00001 -0.00002 -0.00001 2.05137 R5 2.04987 0.00001 -0.00001 0.00004 0.00003 2.04991 R6 2.93471 -0.00002 0.00008 -0.00011 -0.00004 2.93468 R7 2.04987 0.00001 -0.00002 0.00004 0.00002 2.04989 R8 2.85143 -0.00001 0.00005 -0.00012 -0.00007 2.85136 R9 2.05132 0.00001 0.00000 0.00005 0.00005 2.05137 R10 2.03508 0.00000 -0.00002 0.00005 0.00003 2.03511 R11 2.48716 0.00002 0.00005 -0.00004 0.00001 2.48717 R12 2.03080 0.00000 -0.00002 0.00003 0.00001 2.03081 R13 2.02838 0.00000 0.00001 -0.00001 0.00000 2.02839 R14 2.03086 -0.00002 -0.00001 -0.00004 -0.00005 2.03081 R15 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 A1 2.01603 -0.00001 -0.00004 -0.00005 -0.00010 2.01593 A2 2.08857 0.00004 -0.00002 0.00018 0.00016 2.08873 A3 2.17846 -0.00002 0.00005 -0.00014 -0.00009 2.17837 A4 1.91969 -0.00005 -0.00018 -0.00002 -0.00020 1.91949 A5 1.91949 -0.00003 0.00003 -0.00014 -0.00011 1.91938 A6 1.94314 0.00009 0.00012 0.00006 0.00018 1.94332 A7 1.87963 0.00004 -0.00005 0.00045 0.00040 1.88003 A8 1.89088 -0.00002 0.00004 -0.00012 -0.00008 1.89081 A9 1.90968 -0.00004 0.00003 -0.00022 -0.00019 1.90949 A10 1.90956 -0.00003 -0.00005 -0.00011 -0.00015 1.90941 A11 1.94304 0.00006 0.00016 -0.00016 0.00001 1.94304 A12 1.89093 -0.00001 0.00005 -0.00017 -0.00012 1.89081 A13 1.91946 -0.00001 -0.00012 0.00018 0.00007 1.91952 A14 1.87985 0.00002 -0.00005 0.00026 0.00021 1.88006 A15 1.91969 -0.00003 0.00000 0.00000 0.00000 1.91969 A16 2.01617 -0.00003 -0.00003 -0.00015 -0.00018 2.01599 A17 2.17806 0.00004 0.00003 0.00019 0.00023 2.17829 A18 2.08880 -0.00001 0.00000 -0.00005 -0.00004 2.08875 A19 2.12621 0.00000 -0.00003 0.00000 -0.00003 2.12618 A20 2.12699 0.00000 0.00004 -0.00003 0.00002 2.12701 A21 2.02997 0.00000 -0.00001 0.00004 0.00002 2.02999 A22 2.12634 -0.00001 -0.00007 0.00008 0.00001 2.12635 A23 2.12688 0.00001 0.00004 -0.00001 0.00003 2.12691 A24 2.02997 0.00000 0.00003 -0.00007 -0.00005 2.02992 D1 0.97454 0.00001 -0.00209 0.00149 -0.00060 0.97394 D2 3.04189 0.00001 -0.00224 0.00194 -0.00030 3.04159 D3 -1.12162 0.00001 -0.00210 0.00161 -0.00049 -1.12211 D4 -2.18420 -0.00001 -0.00286 0.00064 -0.00222 -2.18642 D5 -0.11685 -0.00001 -0.00301 0.00109 -0.00192 -0.11877 D6 2.00282 -0.00002 -0.00287 0.00077 -0.00211 2.00071 D7 3.14150 0.00002 0.00012 -0.00005 0.00007 3.14158 D8 -0.00262 -0.00001 -0.00012 -0.00064 -0.00076 -0.00338 D9 0.01773 0.00005 0.00092 0.00084 0.00176 0.01949 D10 -3.12640 0.00001 0.00068 0.00025 0.00092 -3.12548 D11 1.01860 -0.00001 -0.00049 -0.00049 -0.00098 1.01762 D12 -3.13939 -0.00001 -0.00056 -0.00044 -0.00100 -3.14039 D13 -1.02633 -0.00001 -0.00043 -0.00065 -0.00108 -1.02741 D14 -1.09450 0.00001 -0.00037 -0.00042 -0.00080 -1.09530 D15 1.03069 0.00000 -0.00044 -0.00037 -0.00081 1.02987 D16 -3.13943 0.00000 -0.00031 -0.00058 -0.00089 -3.14032 D17 -3.13921 -0.00001 -0.00036 -0.00077 -0.00113 -3.14034 D18 -1.01402 -0.00001 -0.00043 -0.00072 -0.00115 -1.01516 D19 1.09905 -0.00001 -0.00030 -0.00093 -0.00123 1.09783 D20 1.12850 -0.00001 0.00007 -0.00355 -0.00348 1.12502 D21 -1.99411 -0.00001 -0.00022 -0.00342 -0.00364 -1.99774 D22 -3.03525 -0.00002 0.00004 -0.00367 -0.00363 -3.03887 D23 0.12533 -0.00002 -0.00025 -0.00353 -0.00379 0.12154 D24 -0.96765 -0.00001 -0.00010 -0.00323 -0.00333 -0.97098 D25 2.19293 -0.00002 -0.00039 -0.00310 -0.00349 2.18944 D26 -0.02049 0.00003 -0.00005 0.00153 0.00147 -0.01902 D27 3.12620 -0.00005 -0.00034 -0.00095 -0.00129 3.12491 D28 3.14082 0.00003 -0.00035 0.00167 0.00131 -3.14105 D29 0.00432 -0.00005 -0.00064 -0.00081 -0.00145 0.00287 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.007547 0.001800 NO RMS Displacement 0.002009 0.001200 NO Predicted change in Energy=-4.503188D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.827620 -0.274255 2.488372 2 1 0 -2.786728 -0.762763 2.453063 3 6 0 -1.793748 1.131076 1.940211 4 1 0 -2.527710 1.746317 2.451257 5 1 0 -0.817333 1.571836 2.110669 6 6 0 -2.111407 1.152717 0.420237 7 1 0 -3.088368 0.713104 0.250001 8 6 0 -2.075798 2.558056 -0.127896 9 1 0 -1.115508 3.044425 -0.095160 10 6 0 -3.117745 3.204595 -0.606008 11 1 0 -4.091648 2.752848 -0.654317 12 6 0 -0.785558 -0.918439 2.969439 13 1 0 0.187173 -0.464525 3.020885 14 1 0 -3.041536 4.211099 -0.971079 15 1 0 -0.860753 -1.924902 3.334836 16 1 0 -1.378218 0.536432 -0.090661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076928 0.000000 3 C 1.508835 2.199012 0.000000 4 H 2.138742 2.522415 1.085537 0.000000 5 H 2.138081 3.073451 1.084763 1.752665 0.000000 6 C 2.528629 2.873587 1.552964 2.156552 2.169758 7 H 2.752211 2.668830 2.169689 2.495475 3.058938 8 C 3.863733 4.265514 2.528417 2.741382 2.750915 9 H 4.265604 4.876586 2.874656 3.188047 2.668915 10 C 4.831356 5.020698 3.540576 3.438253 3.916392 11 H 4.915858 4.870127 3.826495 3.619889 4.445343 12 C 1.316166 2.072574 2.505248 3.225606 2.634381 13 H 2.092646 3.042278 2.763666 3.547237 2.446282 14 H 5.793082 6.043921 4.418046 4.248712 4.627090 15 H 2.091882 2.416086 3.486324 4.127627 3.705084 16 H 2.740545 3.184704 2.156551 3.040807 2.496499 6 7 8 9 10 6 C 0.000000 7 H 1.084754 0.000000 8 C 1.508872 2.138212 0.000000 9 H 2.199092 3.073494 1.076932 0.000000 10 C 2.505214 2.634604 1.316152 2.072576 0.000000 11 H 2.763410 2.446409 2.092537 3.042216 1.074661 12 C 3.542033 3.919210 4.831586 5.020451 5.934840 13 H 3.829140 4.449020 4.916488 4.870262 6.126931 14 H 3.486345 3.705293 2.091927 2.416184 1.073376 15 H 4.419362 4.630070 5.793423 6.043507 6.850985 16 H 1.085537 1.752677 2.138918 2.521719 3.226551 11 12 13 14 15 11 H 0.000000 12 C 6.127004 0.000000 13 H 6.493605 1.074658 0.000000 14 H 1.824711 6.850495 6.944192 0.000000 15 H 6.945024 1.073376 1.824668 7.806870 0.000000 16 H 3.548649 3.439783 3.624098 4.128553 4.249701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 15.8909362 1.3642862 1.3471408 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1034206480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.692535146 A.U. after 9 cycles Convg = 0.1940D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035559 -0.000042387 -0.000032766 2 1 -0.000008519 0.000001521 0.000019715 3 6 -0.000003021 0.000004788 0.000001547 4 1 0.000002455 0.000014392 0.000007323 5 1 -0.000004311 -0.000001996 -0.000003986 6 6 0.000029578 -0.000000128 0.000040844 7 1 -0.000001954 0.000007208 -0.000004854 8 6 -0.000019145 0.000009782 -0.000008297 9 1 0.000003717 -0.000010456 -0.000011091 10 6 -0.000017848 0.000019443 0.000069197 11 1 0.000009875 -0.000009515 -0.000037866 12 6 -0.000020524 -0.000002034 0.000007930 13 1 -0.000009749 0.000010460 -0.000004234 14 1 0.000005793 -0.000010624 -0.000026879 15 1 0.000001132 -0.000000866 0.000005837 16 1 -0.000003037 0.000010413 -0.000022419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069197 RMS 0.000019192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000041569 RMS 0.000012731 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -3.96D-07 DEPred=-4.50D-07 R= 8.80D-01 Trust test= 8.80D-01 RLast= 1.06D-02 DXMaxT set to 2.51D+00 ITU= 0 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00176 0.00266 0.00288 0.01464 0.01950 Eigenvalues --- 0.02837 0.03204 0.03410 0.04144 0.04306 Eigenvalues --- 0.04799 0.05450 0.05674 0.09179 0.09491 Eigenvalues --- 0.12651 0.12906 0.14706 0.15946 0.16005 Eigenvalues --- 0.16056 0.16090 0.16509 0.19954 0.21919 Eigenvalues --- 0.22440 0.23237 0.26428 0.30323 0.33629 Eigenvalues --- 0.35356 0.36410 0.36503 0.37142 0.37265 Eigenvalues --- 0.37332 0.37570 0.38234 0.40009 0.40314 Eigenvalues --- 0.53055 0.61655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.12583193D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86257 0.17041 -0.01343 -0.00853 -0.01102 Iteration 1 RMS(Cart)= 0.00166431 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03510 0.00001 0.00000 0.00000 0.00000 2.03510 R2 2.85128 0.00003 0.00008 -0.00009 0.00000 2.85128 R3 2.48719 -0.00002 -0.00001 0.00001 -0.00001 2.48719 R4 2.05137 0.00001 -0.00001 0.00002 0.00001 2.05138 R5 2.04991 -0.00001 -0.00001 0.00001 0.00000 2.04991 R6 2.93468 0.00000 0.00000 -0.00001 0.00000 2.93467 R7 2.04989 0.00000 -0.00001 0.00001 0.00000 2.04989 R8 2.85136 0.00000 -0.00004 0.00002 -0.00003 2.85133 R9 2.05137 0.00000 0.00000 0.00003 0.00002 2.05139 R10 2.03511 0.00000 0.00000 0.00001 0.00001 2.03511 R11 2.48717 0.00000 0.00000 0.00000 0.00001 2.48717 R12 2.03081 0.00000 0.00000 0.00000 -0.00001 2.03081 R13 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R14 2.03081 0.00000 0.00001 -0.00004 -0.00003 2.03078 R15 2.02839 0.00000 0.00000 0.00001 0.00001 2.02840 A1 2.01593 0.00001 0.00002 -0.00001 0.00001 2.01594 A2 2.08873 0.00000 -0.00002 0.00006 0.00004 2.08877 A3 2.17837 0.00000 0.00000 -0.00004 -0.00004 2.17833 A4 1.91949 0.00000 0.00007 -0.00010 -0.00002 1.91947 A5 1.91938 0.00000 0.00003 -0.00005 -0.00002 1.91936 A6 1.94332 0.00001 -0.00009 0.00015 0.00006 1.94338 A7 1.88003 0.00000 -0.00004 0.00013 0.00009 1.88012 A8 1.89081 0.00000 0.00002 0.00000 0.00001 1.89082 A9 1.90949 -0.00001 0.00000 -0.00012 -0.00012 1.90937 A10 1.90941 0.00000 0.00003 -0.00006 -0.00002 1.90938 A11 1.94304 0.00004 -0.00008 0.00021 0.00013 1.94317 A12 1.89081 0.00000 -0.00004 0.00006 0.00002 1.89083 A13 1.91952 -0.00002 0.00003 -0.00011 -0.00008 1.91944 A14 1.88006 0.00000 -0.00003 0.00006 0.00004 1.88010 A15 1.91969 -0.00002 0.00008 -0.00017 -0.00009 1.91960 A16 2.01599 -0.00001 0.00001 -0.00010 -0.00009 2.01590 A17 2.17829 0.00000 -0.00004 0.00014 0.00010 2.17839 A18 2.08875 0.00000 0.00002 -0.00002 0.00001 2.08876 A19 2.12618 0.00000 -0.00001 0.00000 -0.00001 2.12617 A20 2.12701 0.00000 0.00001 -0.00001 0.00000 2.12701 A21 2.02999 0.00000 0.00000 0.00000 0.00000 2.03000 A22 2.12635 -0.00002 -0.00001 -0.00008 -0.00009 2.12626 A23 2.12691 0.00001 0.00000 0.00007 0.00007 2.12698 A24 2.02992 0.00001 0.00001 0.00001 0.00002 2.02994 D1 0.97394 0.00000 -0.00127 0.00038 -0.00089 0.97306 D2 3.04159 -0.00001 -0.00125 0.00044 -0.00080 3.04079 D3 -1.12211 -0.00001 -0.00128 0.00036 -0.00092 -1.12304 D4 -2.18642 0.00001 -0.00120 0.00075 -0.00045 -2.18687 D5 -0.11877 0.00001 -0.00118 0.00082 -0.00036 -0.11913 D6 2.00071 0.00001 -0.00122 0.00073 -0.00049 2.00022 D7 3.14158 0.00001 -0.00012 0.00066 0.00054 -3.14107 D8 -0.00338 0.00000 0.00010 0.00011 0.00021 -0.00317 D9 0.01949 -0.00001 -0.00018 0.00027 0.00009 0.01957 D10 -3.12548 -0.00001 0.00003 -0.00027 -0.00024 -3.12572 D11 1.01762 0.00000 -0.00073 -0.00022 -0.00095 1.01667 D12 -3.14039 0.00000 -0.00072 -0.00026 -0.00099 -3.14138 D13 -1.02741 0.00000 -0.00070 -0.00030 -0.00099 -1.02840 D14 -1.09530 0.00000 -0.00078 -0.00019 -0.00097 -1.09627 D15 1.02987 -0.00001 -0.00077 -0.00023 -0.00100 1.02887 D16 -3.14032 -0.00001 -0.00074 -0.00027 -0.00101 -3.14133 D17 -3.14034 0.00000 -0.00075 -0.00027 -0.00102 -3.14135 D18 -1.01516 0.00000 -0.00074 -0.00031 -0.00105 -1.01621 D19 1.09783 0.00000 -0.00071 -0.00035 -0.00106 1.09677 D20 1.12502 0.00000 -0.00011 -0.00180 -0.00191 1.12311 D21 -1.99774 -0.00001 -0.00003 -0.00277 -0.00280 -2.00054 D22 -3.03887 0.00001 -0.00010 -0.00181 -0.00191 -3.04079 D23 0.12154 0.00000 -0.00001 -0.00279 -0.00280 0.11874 D24 -0.97098 -0.00001 -0.00007 -0.00190 -0.00197 -0.97295 D25 2.18944 -0.00003 0.00002 -0.00288 -0.00286 2.18658 D26 -0.01902 -0.00003 -0.00040 0.00006 -0.00034 -0.01936 D27 3.12491 0.00003 0.00009 0.00099 0.00108 3.12599 D28 -3.14105 -0.00004 -0.00031 -0.00095 -0.00126 3.14087 D29 0.00287 0.00002 0.00018 -0.00002 0.00016 0.00303 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006784 0.001800 NO RMS Displacement 0.001664 0.001200 NO Predicted change in Energy=-1.405875D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.827627 -0.274174 2.488754 2 1 0 -2.787278 -0.761704 2.454642 3 6 0 -1.793041 1.131205 1.940765 4 1 0 -2.526329 1.746877 2.452276 5 1 0 -0.816199 1.571210 2.110729 6 6 0 -2.111374 1.153354 0.420942 7 1 0 -3.088312 0.713575 0.250995 8 6 0 -2.076426 2.558834 -0.126833 9 1 0 -1.116617 3.046061 -0.092677 10 6 0 -3.118113 3.204210 -0.607086 11 1 0 -4.091286 2.751174 -0.657907 12 6 0 -0.785652 -0.919281 2.968764 13 1 0 0.187435 -0.466071 3.019398 14 1 0 -3.042128 4.210543 -0.972675 15 1 0 -0.861312 -1.925659 3.334312 16 1 0 -1.378245 0.537468 -0.090549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076930 0.000000 3 C 1.508833 2.199018 0.000000 4 H 2.138729 2.522118 1.085545 0.000000 5 H 2.138067 3.073420 1.084764 1.752729 0.000000 6 C 2.528674 2.874061 1.552962 2.156566 2.169669 7 H 2.751824 2.668919 2.169670 2.495832 3.058864 8 C 3.863823 4.265594 2.528517 2.741075 2.751411 9 H 4.265358 4.876373 2.873867 3.186214 2.668415 10 C 4.832053 5.021165 3.541852 3.440018 3.918165 11 H 4.917149 4.871212 3.828750 3.623664 4.447905 12 C 1.316163 2.072597 2.505215 3.225696 2.634331 13 H 2.092579 3.042247 2.763517 3.547293 2.446114 14 H 5.793892 6.044393 4.419353 4.250411 4.629063 15 H 2.091922 2.416186 3.486332 4.127686 3.705034 16 H 2.741078 3.186097 2.156576 3.040843 2.496026 6 7 8 9 10 6 C 0.000000 7 H 1.084755 0.000000 8 C 1.508858 2.138141 0.000000 9 H 2.199020 3.073465 1.076936 0.000000 10 C 2.505269 2.634474 1.316155 2.072587 0.000000 11 H 2.763511 2.446195 2.092533 3.042220 1.074658 12 C 3.541857 3.918511 4.831780 5.020547 5.935508 13 H 3.828713 4.448161 4.916695 4.870384 6.127724 14 H 3.486384 3.705170 2.091930 2.416197 1.073376 15 H 4.419356 4.629463 5.793678 6.043793 6.851520 16 H 1.085549 1.752710 2.138854 2.522200 3.225750 11 12 13 14 15 11 H 0.000000 12 C 6.127985 0.000000 13 H 6.494667 1.074645 0.000000 14 H 1.824710 6.851403 6.945319 0.000000 15 H 6.945741 1.073381 1.824674 7.807629 0.000000 16 H 3.547249 3.439866 3.623564 4.127727 4.250163 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 15.8988389 1.3640476 1.3468618 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0985228822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.692535265 A.U. after 8 cycles Convg = 0.7261D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021816 -0.000034141 -0.000005666 2 1 -0.000000469 -0.000007224 -0.000002908 3 6 0.000000206 0.000013073 -0.000018304 4 1 0.000009823 0.000011052 0.000008267 5 1 -0.000008448 0.000004842 0.000007747 6 6 -0.000001511 -0.000003658 0.000055776 7 1 0.000000995 -0.000000923 -0.000011581 8 6 0.000008041 0.000004906 -0.000044298 9 1 -0.000005157 0.000008390 0.000015408 10 6 0.000006502 -0.000023742 -0.000017517 11 1 -0.000003605 0.000010122 0.000013319 12 6 -0.000027757 0.000003850 0.000024910 13 1 0.000007296 0.000002331 -0.000015931 14 1 -0.000000500 0.000001523 0.000006759 15 1 -0.000000895 0.000002269 -0.000001718 16 1 -0.000006336 0.000007331 -0.000014262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055776 RMS 0.000015551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030181 RMS 0.000008807 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.19D-07 DEPred=-1.41D-07 R= 8.46D-01 Trust test= 8.46D-01 RLast= 7.10D-03 DXMaxT set to 2.51D+00 ITU= 0 0 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00182 0.00212 0.00267 0.01509 0.01988 Eigenvalues --- 0.03048 0.03262 0.03849 0.04230 0.04393 Eigenvalues --- 0.05045 0.05453 0.05732 0.09169 0.09454 Eigenvalues --- 0.12652 0.12917 0.14623 0.15943 0.16007 Eigenvalues --- 0.16070 0.16098 0.16414 0.19876 0.22060 Eigenvalues --- 0.22170 0.23667 0.26851 0.30317 0.33666 Eigenvalues --- 0.35355 0.36426 0.36495 0.37143 0.37264 Eigenvalues --- 0.37347 0.37643 0.38238 0.40010 0.40313 Eigenvalues --- 0.53035 0.61604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.44820042D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91279 0.12234 -0.02940 -0.00201 -0.00372 Iteration 1 RMS(Cart)= 0.00046181 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03510 0.00000 0.00000 0.00001 0.00001 2.03511 R2 2.85128 0.00003 0.00000 0.00011 0.00011 2.85139 R3 2.48719 -0.00002 0.00000 -0.00003 -0.00003 2.48716 R4 2.05138 0.00000 0.00000 0.00001 0.00001 2.05139 R5 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R6 2.93467 0.00000 0.00001 -0.00004 -0.00003 2.93464 R7 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R8 2.85133 0.00001 -0.00001 0.00002 0.00001 2.85134 R9 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R10 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R11 2.48717 -0.00001 0.00000 -0.00001 -0.00001 2.48716 R12 2.03081 0.00000 0.00000 -0.00001 -0.00001 2.03080 R13 2.02839 0.00000 0.00000 0.00000 0.00000 2.02838 R14 2.03078 0.00001 0.00000 0.00001 0.00001 2.03079 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A1 2.01594 0.00000 0.00000 0.00003 0.00004 2.01598 A2 2.08877 -0.00001 -0.00001 -0.00001 -0.00002 2.08876 A3 2.17833 0.00000 0.00000 -0.00002 -0.00002 2.17831 A4 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A5 1.91936 0.00000 0.00000 0.00002 0.00002 1.91937 A6 1.94338 -0.00001 0.00000 0.00000 0.00000 1.94338 A7 1.88012 -0.00001 0.00000 -0.00008 -0.00008 1.88004 A8 1.89082 0.00001 0.00000 0.00005 0.00005 1.89087 A9 1.90937 0.00001 0.00000 0.00001 0.00001 1.90938 A10 1.90938 0.00000 0.00000 0.00005 0.00005 1.90943 A11 1.94317 0.00003 -0.00003 0.00018 0.00015 1.94332 A12 1.89083 0.00000 -0.00001 0.00007 0.00006 1.89089 A13 1.91944 -0.00001 0.00002 -0.00009 -0.00007 1.91937 A14 1.88010 0.00000 0.00000 -0.00006 -0.00005 1.88005 A15 1.91960 -0.00002 0.00002 -0.00016 -0.00014 1.91946 A16 2.01590 0.00001 0.00000 0.00001 0.00001 2.01591 A17 2.17839 -0.00001 0.00000 -0.00002 -0.00002 2.17836 A18 2.08876 0.00000 0.00000 0.00001 0.00001 2.08877 A19 2.12617 0.00001 0.00000 0.00003 0.00003 2.12620 A20 2.12701 0.00000 0.00000 -0.00002 -0.00002 2.12699 A21 2.03000 0.00000 0.00000 -0.00001 -0.00001 2.02999 A22 2.12626 -0.00001 0.00002 -0.00008 -0.00006 2.12619 A23 2.12698 0.00000 -0.00001 0.00004 0.00003 2.12701 A24 2.02994 0.00000 -0.00001 0.00004 0.00004 2.02998 D1 0.97306 0.00000 0.00011 0.00051 0.00062 0.97367 D2 3.04079 0.00000 0.00011 0.00042 0.00053 3.04132 D3 -1.12304 0.00000 0.00011 0.00044 0.00055 -1.12248 D4 -2.18687 0.00001 0.00008 0.00067 0.00075 -2.18612 D5 -0.11913 0.00000 0.00008 0.00058 0.00066 -0.11847 D6 2.00022 0.00000 0.00008 0.00060 0.00068 2.00091 D7 -3.14107 -0.00001 -0.00001 -0.00031 -0.00032 -3.14139 D8 -0.00317 0.00000 -0.00003 0.00016 0.00013 -0.00304 D9 0.01957 -0.00001 0.00001 -0.00047 -0.00046 0.01911 D10 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D11 1.01667 0.00000 0.00016 -0.00055 -0.00039 1.01628 D12 -3.14138 0.00000 0.00017 -0.00051 -0.00034 3.14146 D13 -1.02840 0.00000 0.00016 -0.00055 -0.00038 -1.02879 D14 -1.09627 0.00000 0.00016 -0.00059 -0.00043 -1.09669 D15 1.02887 0.00000 0.00016 -0.00054 -0.00038 1.02849 D16 -3.14133 0.00000 0.00016 -0.00059 -0.00042 3.14143 D17 -3.14135 0.00000 0.00016 -0.00052 -0.00036 3.14147 D18 -1.01621 0.00000 0.00016 -0.00048 -0.00032 -1.01653 D19 1.09677 0.00000 0.00016 -0.00052 -0.00036 1.09641 D20 1.12311 -0.00001 -0.00005 -0.00091 -0.00097 1.12215 D21 -2.00054 0.00000 0.00005 -0.00074 -0.00069 -2.00123 D22 -3.04079 0.00000 -0.00006 -0.00079 -0.00085 -3.04164 D23 0.11874 0.00001 0.00004 -0.00062 -0.00057 0.11817 D24 -0.97295 -0.00002 -0.00004 -0.00101 -0.00105 -0.97399 D25 2.18658 -0.00001 0.00007 -0.00084 -0.00077 2.18581 D26 -0.01936 0.00001 0.00007 0.00008 0.00015 -0.01921 D27 3.12599 -0.00001 -0.00015 -0.00010 -0.00025 3.12573 D28 3.14087 0.00002 0.00018 0.00026 0.00044 3.14131 D29 0.00303 0.00000 -0.00004 0.00008 0.00004 0.00306 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001517 0.001800 YES RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-3.154838D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5088 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3162 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0855 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(3,6) 1.553 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5089 -DE/DX = 0.0 ! ! R9 R(6,16) 1.0855 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0769 -DE/DX = 0.0 ! ! R11 R(8,10) 1.3162 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0747 -DE/DX = 0.0 ! ! R13 R(10,14) 1.0734 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0746 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5048 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.678 -DE/DX = 0.0 ! ! A3 A(3,1,12) 124.8091 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.9773 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9712 -DE/DX = 0.0 ! ! A6 A(1,3,6) 111.3474 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.7231 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.3361 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.3991 -DE/DX = 0.0 ! ! A10 A(3,6,7) 109.3995 -DE/DX = 0.0 ! ! A11 A(3,6,8) 111.3356 -DE/DX = 0.0 ! ! A12 A(3,6,16) 108.3366 -DE/DX = 0.0 ! ! A13 A(7,6,8) 109.9759 -DE/DX = 0.0 ! ! A14 A(7,6,16) 107.7217 -DE/DX = 0.0 ! ! A15 A(8,6,16) 109.9853 -DE/DX = 0.0 ! ! A16 A(6,8,9) 115.5025 -DE/DX = 0.0 ! ! A17 A(6,8,10) 124.8124 -DE/DX = 0.0 ! ! A18 A(9,8,10) 119.6772 -DE/DX = 0.0 ! ! A19 A(8,10,11) 121.8207 -DE/DX = 0.0 ! ! A20 A(8,10,14) 121.8687 -DE/DX = 0.0 ! ! A21 A(11,10,14) 116.3102 -DE/DX = 0.0 ! ! A22 A(1,12,13) 121.8257 -DE/DX = 0.0 ! ! A23 A(1,12,15) 121.8668 -DE/DX = 0.0 ! ! A24 A(13,12,15) 116.3072 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 55.752 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 174.2245 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -64.3452 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) -125.2984 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -6.8259 -DE/DX = 0.0 ! ! D6 D(12,1,3,6) 114.6044 -DE/DX = 0.0 ! ! D7 D(2,1,12,13) -179.9698 -DE/DX = 0.0 ! ! D8 D(2,1,12,15) -0.1817 -DE/DX = 0.0 ! ! D9 D(3,1,12,13) 1.1213 -DE/DX = 0.0 ! ! D10 D(3,1,12,15) -179.0905 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) 58.2507 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 180.0121 -DE/DX = 0.0 ! ! D13 D(1,3,6,16) -58.923 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) -62.8114 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 58.95 -DE/DX = 0.0 ! ! D16 D(4,3,6,16) 180.0149 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 180.0137 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -58.2248 -DE/DX = 0.0 ! ! D19 D(5,3,6,16) 62.84 -DE/DX = 0.0 ! ! D20 D(3,6,8,9) 64.3496 -DE/DX = 0.0 ! ! D21 D(3,6,8,10) -114.6227 -DE/DX = 0.0 ! ! D22 D(7,6,8,9) -174.2242 -DE/DX = 0.0 ! ! D23 D(7,6,8,10) 6.8035 -DE/DX = 0.0 ! ! D24 D(16,6,8,9) -55.7457 -DE/DX = 0.0 ! ! D25 D(16,6,8,10) 125.282 -DE/DX = 0.0 ! ! D26 D(6,8,10,11) -1.1092 -DE/DX = 0.0 ! ! D27 D(6,8,10,14) 179.1059 -DE/DX = 0.0 ! ! D28 D(9,8,10,11) 179.9584 -DE/DX = 0.0 ! ! D29 D(9,8,10,14) 0.1735 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.827627 -0.274174 2.488754 2 1 0 -2.787278 -0.761704 2.454642 3 6 0 -1.793041 1.131205 1.940765 4 1 0 -2.526329 1.746877 2.452276 5 1 0 -0.816199 1.571210 2.110729 6 6 0 -2.111374 1.153354 0.420942 7 1 0 -3.088312 0.713575 0.250995 8 6 0 -2.076426 2.558834 -0.126833 9 1 0 -1.116617 3.046061 -0.092677 10 6 0 -3.118113 3.204210 -0.607086 11 1 0 -4.091286 2.751174 -0.657907 12 6 0 -0.785652 -0.919281 2.968764 13 1 0 0.187435 -0.466071 3.019398 14 1 0 -3.042128 4.210543 -0.972675 15 1 0 -0.861312 -1.925659 3.334312 16 1 0 -1.378245 0.537468 -0.090549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076930 0.000000 3 C 1.508833 2.199018 0.000000 4 H 2.138729 2.522118 1.085545 0.000000 5 H 2.138067 3.073420 1.084764 1.752729 0.000000 6 C 2.528674 2.874061 1.552962 2.156566 2.169669 7 H 2.751824 2.668919 2.169670 2.495832 3.058864 8 C 3.863823 4.265594 2.528517 2.741075 2.751411 9 H 4.265358 4.876373 2.873867 3.186214 2.668415 10 C 4.832053 5.021165 3.541852 3.440018 3.918165 11 H 4.917149 4.871212 3.828750 3.623664 4.447905 12 C 1.316163 2.072597 2.505215 3.225696 2.634331 13 H 2.092579 3.042247 2.763517 3.547293 2.446114 14 H 5.793892 6.044393 4.419353 4.250411 4.629063 15 H 2.091922 2.416186 3.486332 4.127686 3.705034 16 H 2.741078 3.186097 2.156576 3.040843 2.496026 6 7 8 9 10 6 C 0.000000 7 H 1.084755 0.000000 8 C 1.508858 2.138141 0.000000 9 H 2.199020 3.073465 1.076936 0.000000 10 C 2.505269 2.634474 1.316155 2.072587 0.000000 11 H 2.763511 2.446195 2.092533 3.042220 1.074658 12 C 3.541857 3.918511 4.831780 5.020547 5.935508 13 H 3.828713 4.448161 4.916695 4.870384 6.127724 14 H 3.486384 3.705170 2.091930 2.416197 1.073376 15 H 4.419356 4.629463 5.793678 6.043793 6.851520 16 H 1.085549 1.752710 2.138854 2.522200 3.225750 11 12 13 14 15 11 H 0.000000 12 C 6.127985 0.000000 13 H 6.494667 1.074645 0.000000 14 H 1.824710 6.851403 6.945319 0.000000 15 H 6.945741 1.073381 1.824674 7.807629 0.000000 16 H 3.547249 3.439866 3.623564 4.127727 4.250163 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 15.8988389 1.3640476 1.3468618 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97642 -0.86631 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65917 -0.63805 -0.61329 Alpha occ. eigenvalues -- -0.56627 -0.56534 -0.52794 -0.49670 -0.48257 Alpha occ. eigenvalues -- -0.46367 -0.37256 -0.35295 Alpha virt. eigenvalues -- 0.18367 0.19662 0.28200 0.28623 0.30481 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34215 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37827 0.39228 0.43780 0.51321 0.53022 Alpha virt. eigenvalues -- 0.60382 0.60432 0.85535 0.90362 0.92871 Alpha virt. eigenvalues -- 0.94058 0.98694 0.99994 1.01558 1.01849 Alpha virt. eigenvalues -- 1.09457 1.10505 1.11893 1.12369 1.12456 Alpha virt. eigenvalues -- 1.19319 1.21514 1.27299 1.30307 1.33137 Alpha virt. eigenvalues -- 1.36146 1.36850 1.39496 1.39598 1.42237 Alpha virt. eigenvalues -- 1.43028 1.46179 1.62116 1.66276 1.72140 Alpha virt. eigenvalues -- 1.76263 1.81111 1.98565 2.16378 2.22793 Alpha virt. eigenvalues -- 2.52943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268883 0.398243 0.273802 -0.045507 -0.049633 -0.082173 2 H 0.398243 0.459303 -0.040153 -0.000555 0.002211 -0.000136 3 C 0.273802 -0.040153 5.463003 0.382650 0.391656 0.234617 4 H -0.045507 -0.000555 0.382650 0.500975 -0.022563 -0.049131 5 H -0.049633 0.002211 0.391656 -0.022563 0.499266 -0.043508 6 C -0.082173 -0.000136 0.234617 -0.049131 -0.043508 5.462956 7 H -0.000102 0.001401 -0.043505 -0.001045 0.002814 0.391649 8 C 0.004461 -0.000032 -0.082211 0.000962 -0.000105 0.273820 9 H -0.000032 0.000000 -0.000138 0.000209 0.001403 -0.040155 10 C -0.000055 0.000002 0.000759 0.000920 0.000183 -0.080088 11 H -0.000001 0.000000 0.000056 0.000062 0.000003 -0.001949 12 C 0.544565 -0.040979 -0.080106 0.000955 0.001783 0.000756 13 H -0.054801 0.002309 -0.001949 0.000057 0.002262 0.000056 14 H 0.000001 0.000000 -0.000070 -0.000010 0.000000 0.002627 15 H -0.051138 -0.002115 0.002628 -0.000059 0.000055 -0.000070 16 H 0.000962 0.000209 -0.049132 0.003367 -0.001043 0.382653 7 8 9 10 11 12 1 C -0.000102 0.004461 -0.000032 -0.000055 -0.000001 0.544565 2 H 0.001401 -0.000032 0.000000 0.000002 0.000000 -0.040979 3 C -0.043505 -0.082211 -0.000138 0.000759 0.000056 -0.080106 4 H -0.001045 0.000962 0.000209 0.000920 0.000062 0.000955 5 H 0.002814 -0.000105 0.001403 0.000183 0.000003 0.001783 6 C 0.391649 0.273820 -0.040155 -0.080088 -0.001949 0.000756 7 H 0.499257 -0.049622 0.002211 0.001784 0.002262 0.000182 8 C -0.049622 5.268880 0.398239 0.544559 -0.054810 -0.000055 9 H 0.002211 0.398239 0.459308 -0.040981 0.002310 0.000002 10 C 0.001784 0.544559 -0.040981 5.195557 0.399801 0.000000 11 H 0.002262 -0.054810 0.002310 0.399801 0.469538 0.000000 12 C 0.000182 -0.000055 0.000002 0.000000 0.000000 5.195560 13 H 0.000003 -0.000001 0.000000 0.000000 0.000000 0.399800 14 H 0.000055 -0.051136 -0.002115 0.396011 -0.021667 0.000000 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.396008 16 H -0.022565 -0.045488 -0.000554 0.000952 0.000057 0.000921 13 14 15 16 1 C -0.054801 0.000001 -0.051138 0.000962 2 H 0.002309 0.000000 -0.002115 0.000209 3 C -0.001949 -0.000070 0.002628 -0.049132 4 H 0.000057 -0.000010 -0.000059 0.003367 5 H 0.002262 0.000000 0.000055 -0.001043 6 C 0.000056 0.002627 -0.000070 0.382653 7 H 0.000003 0.000055 0.000000 -0.022565 8 C -0.000001 -0.051136 0.000001 -0.045488 9 H 0.000000 -0.002115 0.000000 -0.000554 10 C 0.000000 0.396011 0.000000 0.000952 11 H 0.000000 -0.021667 0.000000 0.000057 12 C 0.399800 0.000000 0.396008 0.000921 13 H 0.469531 0.000000 -0.021671 0.000062 14 H 0.000000 0.466138 0.000000 -0.000059 15 H -0.021671 0.000000 0.466156 -0.000010 16 H 0.000062 -0.000059 -0.000010 0.500950 Mulliken atomic charges: 1 1 C -0.207477 2 H 0.220292 3 C -0.451907 4 H 0.228712 5 H 0.215218 6 C -0.451927 7 H 0.215220 8 C -0.207462 9 H 0.220294 10 C -0.419404 11 H 0.204338 12 C -0.419392 13 H 0.204340 14 H 0.210225 15 H 0.210216 16 H 0.228716 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012815 3 C -0.007978 6 C -0.007991 8 C 0.012832 10 C -0.004842 12 C -0.004837 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1979.5386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5534 YY= -38.2463 ZZ= -42.3879 XY= 0.8720 XZ= 0.6495 YZ= -1.1129 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5091 YY= 0.8162 ZZ= -3.3253 XY= 0.8720 XZ= 0.6495 YZ= -1.1129 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 214.0617 YYY= -131.0728 ZZZ= -150.1666 XYY= 76.6508 XXY= -45.1617 XXZ= -45.6994 XZZ= 84.2739 YZZ= -51.0475 YYZ= -47.7082 XYZ= 3.9434 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.2237 YYYY= -845.7541 ZZZZ= -902.2631 XXXY= 356.7292 XXXZ= 171.1025 YYYX= 362.8213 YYYZ= 29.9188 ZZZX= 192.7116 ZZZY= 59.6601 XXYY= -326.0750 XXZZ= -325.8207 YYZZ= -278.2245 XXYZ= 6.4499 YYXZ= 70.7230 ZZXY= 131.4194 N-N= 2.130985228822D+02 E-N=-9.643720822853D+02 KE= 2.312828926813D+02 1\1\GINC-CX1-15-36-2\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\28-Jan-2013\0\\# opt hf/3-21g nosymm geom=connectivity\\hexadiene optimiisation\\0,1\C ,-1.8276274823,-0.2741738797,2.4887536568\H,-2.7872776207,-0.761703835 3,2.4546417501\C,-1.7930408529,1.1312049456,1.940765332\H,-2.526329373 9,1.7468768727,2.4522763264\H,-0.8161990837,1.5712098447,2.1107294132\ C,-2.1113743738,1.1533538148,0.4209415583\H,-3.0883116016,0.7135747062 ,0.2509945854\C,-2.0764261465,2.5588342688,-0.126833065\H,-1.116616534 1,3.0460611393,-0.0926770049\C,-3.1181129724,3.2042099481,-0.607086256 5\H,-4.0912856111,2.7511741272,-0.6579072129\C,-0.7856522191,-0.919280 6736,2.9687640228\H,0.1874351428,-0.4660714319,3.0193980953\H,-3.04212 81482,4.210543035,-0.9726751683\H,-0.8613116736,-1.9256588654,3.334312 1291\H,-1.3782452989,0.5374679436,-0.0905492719\\Version=EM64L-G09RevC .01\HF=-231.6925353\RMSD=7.261e-09\RMSF=1.555e-05\Dipole=-0.0000081,-0 .0000507,-0.0001148\Quadrupole=1.8654879,0.6068196,-2.4723075,0.648310 3,0.482872,-0.8274064\PG=C01 [X(C6H10)]\\@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 2 minutes 17.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 28 16:23:09 2013.