Entering Link 1 = C:\G09W\l1.exe PID= 2700. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\jm3109\compmod3\Cope\jmgau1.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=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//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 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//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.0934 -0.05342 0.98783 H -1.88177 -0.04412 1.71122 C -0.25355 1.21491 0.74786 H 0.59114 1.21292 1.40466 H -0.85233 2.08073 0.93951 C 0.23236 1.23999 -0.71326 H -0.61233 1.24198 -1.37006 H 0.8159 2.12123 -0.87999 C -0.83397 -1.18134 0.28281 H -0.04561 -1.19064 -0.44059 H -1.4175 -2.06258 0.44954 C 1.09416 -0.00614 -0.98909 H 1.88206 0.03755 -1.71172 C 0.85462 -1.15805 -0.31657 H 1.4534 -2.02387 -0.50822 H 0.06672 -1.20174 0.40606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,9) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,12) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,16) 0.9093 estimate D2E/DX2 ! ! R13 R(10,14) 0.9093 estimate D2E/DX2 ! ! R14 R(10,16) 0.8541 estimate D2E/DX2 ! ! R15 R(12,13) 1.07 estimate D2E/DX2 ! ! R16 R(12,14) 1.3552 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,9) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,12) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,12) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,12) 109.4712 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(1,9,16) 97.9188 estimate D2E/DX2 ! ! A19 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A20 A(11,9,16) 120.0387 estimate D2E/DX2 ! ! A21 A(9,10,14) 129.5618 estimate D2E/DX2 ! ! A22 A(6,12,13) 120.0 estimate D2E/DX2 ! ! A23 A(6,12,14) 120.0 estimate D2E/DX2 ! ! A24 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A25 A(10,14,12) 97.9187 estimate D2E/DX2 ! ! A26 A(10,14,15) 120.0388 estimate D2E/DX2 ! ! A27 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A28 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A29 A(15,14,16) 120.0 estimate D2E/DX2 ! ! A30 A(9,16,14) 129.5619 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -30.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -150.0 estimate D2E/DX2 ! ! D4 D(9,1,3,4) -90.0 estimate D2E/DX2 ! ! D5 D(9,1,3,5) 150.0 estimate D2E/DX2 ! ! D6 D(9,1,3,6) 30.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 179.9998 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -0.0001 estimate D2E/DX2 ! ! D9 D(2,1,9,16) -131.5979 estimate D2E/DX2 ! ! D10 D(3,1,9,10) -0.0002 estimate D2E/DX2 ! ! D11 D(3,1,9,11) 179.9999 estimate D2E/DX2 ! ! D12 D(3,1,9,16) 48.4021 estimate D2E/DX2 ! ! D13 D(1,3,6,7) 60.0 estimate D2E/DX2 ! ! D14 D(1,3,6,8) 180.0 estimate D2E/DX2 ! ! D15 D(1,3,6,12) -60.0 estimate D2E/DX2 ! ! D16 D(4,3,6,7) 180.0 estimate D2E/DX2 ! ! D17 D(4,3,6,8) -60.0 estimate D2E/DX2 ! ! D18 D(4,3,6,12) 60.0 estimate D2E/DX2 ! ! D19 D(5,3,6,7) -60.0 estimate D2E/DX2 ! ! D20 D(5,3,6,8) 60.0 estimate D2E/DX2 ! ! D21 D(5,3,6,12) -180.0 estimate D2E/DX2 ! ! D22 D(3,6,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(3,6,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(7,6,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(7,6,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(8,6,12,13) -30.0 estimate D2E/DX2 ! ! D27 D(8,6,12,14) 150.0 estimate D2E/DX2 ! ! D28 D(1,9,10,14) 69.8754 estimate D2E/DX2 ! ! D29 D(11,9,10,14) -110.1246 estimate D2E/DX2 ! ! D30 D(1,9,16,14) -119.0338 estimate D2E/DX2 ! ! D31 D(11,9,16,14) 109.3936 estimate D2E/DX2 ! ! D32 D(9,10,14,12) -119.0338 estimate D2E/DX2 ! ! D33 D(9,10,14,15) 109.3936 estimate D2E/DX2 ! ! D34 D(6,12,14,10) 48.4021 estimate D2E/DX2 ! ! D35 D(6,12,14,15) 180.0 estimate D2E/DX2 ! ! D36 D(6,12,14,16) -0.0001 estimate D2E/DX2 ! ! D37 D(13,12,14,10) -131.5979 estimate D2E/DX2 ! ! D38 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D39 D(13,12,14,16) 179.9999 estimate D2E/DX2 ! ! D40 D(12,14,16,9) 69.8753 estimate D2E/DX2 ! ! D41 D(15,14,16,9) -110.1248 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093401 -0.053421 0.987834 2 1 0 -1.881766 -0.044116 1.711225 3 6 0 -0.253553 1.214911 0.747859 4 1 0 0.591139 1.212916 1.404664 5 1 0 -0.852331 2.080726 0.939509 6 6 0 0.232364 1.239988 -0.713255 7 1 0 -0.612327 1.241983 -1.370060 8 1 0 0.815895 2.121232 -0.879991 9 6 0 -0.833972 -1.181339 0.282805 10 1 0 -0.045609 -1.190643 -0.440588 11 1 0 -1.417502 -2.062583 0.449542 12 6 0 1.094157 -0.006137 -0.989088 13 1 0 1.882059 0.037546 -1.711724 14 6 0 0.854623 -1.158055 -0.316573 15 1 0 1.453401 -2.023870 -0.508223 16 1 0 0.066722 -1.201738 0.406064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 2.790944 1.070000 0.000000 5 H 2.148263 2.483995 1.070000 1.747303 0.000000 6 C 2.514809 3.463607 1.540000 2.148263 2.148263 7 H 2.732978 3.572092 2.148263 3.024610 2.468846 8 H 3.444314 4.322095 2.148263 2.468846 2.468846 9 C 1.355200 2.105120 2.509019 3.003658 3.327561 10 H 2.105120 3.052261 2.691159 3.096369 3.641061 11 H 2.105120 2.425200 3.490808 3.959266 4.210285 12 C 2.948875 4.018613 2.514809 2.732978 3.444314 13 H 4.018613 5.088185 3.463607 3.572092 4.322095 14 C 2.591620 3.583385 2.827019 2.941697 3.870547 15 H 3.550642 4.468637 3.870547 3.857384 4.925447 16 H 1.732909 2.615366 2.461624 2.665102 3.450187 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 2.827019 2.941697 3.870547 0.000000 10 H 2.461623 2.665101 3.450186 1.070000 0.000000 11 H 3.870547 3.857385 4.925448 1.070000 1.853294 12 C 1.540000 2.148263 2.148263 2.591620 1.732909 13 H 2.272510 2.790944 2.483995 3.583385 2.615366 14 C 2.509019 3.003658 3.327561 1.791968 0.909319 15 H 3.490808 3.959267 4.210284 2.562744 1.716354 16 H 2.691159 3.096368 3.641061 0.909317 0.854143 11 12 13 14 15 11 H 0.000000 12 C 3.550642 0.000000 13 H 4.468637 1.070000 0.000000 14 C 2.562744 1.355200 2.105120 0.000000 15 H 3.026697 2.105120 2.425200 1.070000 0.000000 16 H 1.716352 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474430 -0.040809 0.004698 2 1 0 -2.544041 -0.014311 0.016095 3 6 0 -0.668987 1.216595 0.381255 4 1 0 -0.479368 1.216595 1.434320 5 1 0 -1.228612 2.090247 0.119621 6 6 0 0.668988 1.216595 -0.381255 7 1 0 0.479369 1.216595 -1.434320 8 1 0 1.228614 2.090246 -0.119621 9 6 0 -0.828513 -1.180886 -0.341108 10 1 0 0.241098 -1.207384 -0.352508 11 1 0 -1.388139 -2.054538 -0.602740 12 6 0 1.474430 -0.040810 -0.004698 13 1 0 2.544041 -0.014313 -0.016095 14 6 0 0.828512 -1.180887 0.341108 15 1 0 1.388137 -2.054539 0.602742 16 1 0 -0.241099 -1.207384 0.352507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8731382 4.5373042 2.6292969 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 243.2857495697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=4687201. SCF Done: E(RHF) = -231.009841915 A.U. after 16 cycles Convg = 0.5749D-08 -V/T = 1.9921 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18653 -11.18526 -11.15849 -11.15833 -11.15564 Alpha occ. eigenvalues -- -11.15549 -1.34979 -1.05997 -1.02743 -0.87233 Alpha occ. eigenvalues -- -0.85747 -0.71851 -0.69770 -0.64903 -0.63375 Alpha occ. eigenvalues -- -0.59606 -0.56357 -0.54261 -0.50728 -0.47484 Alpha occ. eigenvalues -- -0.46132 -0.34354 -0.17398 Alpha virt. eigenvalues -- 0.13213 0.13346 0.26653 0.31142 0.31955 Alpha virt. eigenvalues -- 0.34569 0.34881 0.36352 0.38634 0.40039 Alpha virt. eigenvalues -- 0.40565 0.45173 0.45474 0.50355 0.53253 Alpha virt. eigenvalues -- 0.54805 0.65605 0.85052 0.86573 0.89097 Alpha virt. eigenvalues -- 0.93940 0.98232 1.02345 1.02797 1.05461 Alpha virt. eigenvalues -- 1.05635 1.07861 1.15385 1.15972 1.18150 Alpha virt. eigenvalues -- 1.21545 1.29059 1.30634 1.31128 1.34095 Alpha virt. eigenvalues -- 1.38706 1.39279 1.43418 1.43899 1.45529 Alpha virt. eigenvalues -- 1.53896 1.57538 1.66713 1.69130 1.74944 Alpha virt. eigenvalues -- 1.93982 1.98864 1.99296 2.35162 2.37751 Alpha virt. eigenvalues -- 2.63400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.484746 0.412172 0.309623 -0.057976 -0.040888 -0.103940 2 H 0.412172 0.422575 -0.025382 0.000319 -0.000976 0.002461 3 C 0.309623 -0.025382 5.473726 0.391505 0.377190 0.210389 4 H -0.057976 0.000319 0.391505 0.503204 -0.025563 -0.054040 5 H -0.040888 -0.000976 0.377190 -0.025563 0.502183 -0.033481 6 C -0.103940 0.002461 0.210389 -0.054040 -0.033481 5.473726 7 H -0.007446 0.000196 -0.054040 0.002980 0.000467 0.391505 8 H 0.004551 -0.000044 -0.033481 0.000467 -0.003746 0.377189 9 C 0.526016 -0.041535 -0.131917 -0.004262 0.004917 0.030684 10 H -0.005553 0.002209 -0.013654 -0.000915 0.000388 0.020808 11 H -0.028927 -0.003486 0.002787 0.000050 -0.000079 -0.000568 12 C 0.023438 -0.000165 -0.103940 -0.007446 0.004551 0.309623 13 H -0.000165 0.000000 0.002461 0.000196 -0.000044 -0.025382 14 C -0.108052 -0.000621 0.030684 0.011675 -0.001362 -0.131917 15 H 0.002212 0.000002 -0.000568 -0.000124 0.000008 0.002787 16 H -0.146138 -0.002574 0.020808 0.004336 -0.000690 -0.013654 7 8 9 10 11 12 1 C -0.007446 0.004551 0.526016 -0.005553 -0.028927 0.023438 2 H 0.000196 -0.000044 -0.041535 0.002209 -0.003486 -0.000165 3 C -0.054040 -0.033481 -0.131917 -0.013654 0.002787 -0.103940 4 H 0.002980 0.000467 -0.004262 -0.000915 0.000050 -0.007446 5 H 0.000467 -0.003746 0.004917 0.000388 -0.000079 0.004551 6 C 0.391505 0.377189 0.030684 0.020808 -0.000568 0.309623 7 H 0.503204 -0.025563 0.011675 0.004336 -0.000124 -0.057976 8 H -0.025563 0.502183 -0.001362 -0.000690 0.000008 -0.040888 9 C 0.011675 -0.001362 6.670520 0.656747 0.337461 -0.108052 10 H 0.004336 -0.000690 0.656747 0.989371 -0.033573 -0.146138 11 H -0.000124 0.000008 0.337461 -0.033573 0.400724 0.002212 12 C -0.057976 -0.040888 -0.108052 -0.146138 0.002212 5.484745 13 H 0.000319 -0.000976 -0.000621 -0.002574 0.000002 0.412172 14 C -0.004262 0.004917 -0.797748 -0.481881 0.025017 0.526016 15 H 0.000050 -0.000079 0.025017 0.021145 -0.001514 -0.028927 16 H -0.000915 0.000388 -0.481883 -0.459110 0.021145 -0.005553 13 14 15 16 1 C -0.000165 -0.108052 0.002212 -0.146138 2 H 0.000000 -0.000621 0.000002 -0.002574 3 C 0.002461 0.030684 -0.000568 0.020808 4 H 0.000196 0.011675 -0.000124 0.004336 5 H -0.000044 -0.001362 0.000008 -0.000690 6 C -0.025382 -0.131917 0.002787 -0.013654 7 H 0.000319 -0.004262 0.000050 -0.000915 8 H -0.000976 0.004917 -0.000079 0.000388 9 C -0.000621 -0.797748 0.025017 -0.481883 10 H -0.002574 -0.481881 0.021145 -0.459110 11 H 0.000002 0.025017 -0.001514 0.021145 12 C 0.412172 0.526016 -0.028927 -0.005553 13 H 0.422575 -0.041535 -0.003486 0.002209 14 C -0.041535 6.670518 0.337461 0.656747 15 H -0.003486 0.337461 0.400724 -0.033573 16 H 0.002209 0.656747 -0.033573 0.989373 Mulliken atomic charges: 1 1 C -0.263672 2 H 0.234849 3 C -0.456190 4 H 0.235596 5 H 0.217125 6 C -0.456191 7 H 0.235596 8 H 0.217125 9 C -0.695658 10 H 0.449083 11 H 0.278866 12 C -0.263672 13 H 0.234849 14 C -0.695657 15 H 0.278866 16 H 0.449084 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028823 3 C -0.003469 6 C -0.003469 9 C 0.032292 12 C -0.028823 14 C 0.032292 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 535.4756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.9279 Z= 0.0000 Tot= 0.9279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8401 YY= -34.6378 ZZ= -42.9382 XY= 0.0000 XZ= -0.0321 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6320 YY= 3.8342 ZZ= -4.4662 XY= 0.0000 XZ= -0.0321 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -7.1373 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.3098 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.3443 YYZ= 0.0000 XYZ= -1.9979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.2873 YYYY= -294.5710 ZZZZ= -82.1808 XXXY= 0.0000 XXXZ= 3.0039 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.9643 ZZZY= 0.0000 XXYY= -99.2796 XXZZ= -77.8033 YYZZ= -68.8507 XXYZ= 0.0000 YYXZ= 5.9512 ZZXY= 0.0000 N-N= 2.432857495697D+02 E-N=-1.024390527040D+03 KE= 2.328571838699D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016878688 0.036883982 -0.008898402 2 1 0.006616137 -0.004325962 0.007797770 3 6 -0.029980390 -0.022966350 -0.002350448 4 1 0.011162671 0.000598359 0.006134616 5 1 -0.005189555 0.009262798 0.007696072 6 6 0.030377121 -0.022497340 0.001702077 7 1 -0.011172923 0.000578166 -0.006117836 8 1 0.005025225 0.009567612 -0.007427540 9 6 -0.484438225 0.014428251 0.003772859 10 1 -0.377372530 -0.028505398 -0.221734106 11 1 0.010169555 -0.010140641 -0.000414201 12 6 0.016234630 0.036904063 0.009950827 13 1 -0.006541578 -0.004216660 -0.007919595 14 6 0.484110152 0.022980723 -0.003239355 15 1 -0.009991030 -0.010324293 0.000122263 16 1 0.377869426 -0.028227310 0.220924999 ------------------------------------------------------------------- Cartesian Forces: Max 0.484438225 RMS 0.134026096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.395524820 RMS 0.064231903 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00575 0.01142 0.01267 0.01460 0.01859 Eigenvalues --- 0.03256 0.03259 0.03846 0.04097 0.04225 Eigenvalues --- 0.05469 0.05494 0.06253 0.08540 0.08672 Eigenvalues --- 0.08722 0.11081 0.12301 0.13454 0.14691 Eigenvalues --- 0.16000 0.16000 0.17771 0.18254 0.19044 Eigenvalues --- 0.25099 0.26898 0.27725 0.27970 0.35218 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.48405 0.51060 Eigenvalues --- 0.52311 0.63743 RFO step: Lambda=-3.77424864D-01 EMin= 5.75365835D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.03110695 RMS(Int)= 0.00099301 Iteration 2 RMS(Cart)= 0.00061704 RMS(Int)= 0.00052092 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00052092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00036 0.00000 0.00024 0.00024 2.02224 R2 2.91018 0.01797 0.00000 0.00217 0.00213 2.91231 R3 2.56096 0.01397 0.00000 0.00823 0.00815 2.56911 R4 2.02201 0.01258 0.00000 0.00824 0.00824 2.03025 R5 2.02201 0.01178 0.00000 0.00772 0.00772 2.02973 R6 2.91018 0.02425 0.00000 0.01668 0.01683 2.92701 R7 2.02201 0.01258 0.00000 0.00824 0.00824 2.03025 R8 2.02201 0.01178 0.00000 0.00772 0.00772 2.02973 R9 2.91018 0.01797 0.00000 0.00217 0.00213 2.91231 R10 2.02201 0.05918 0.00000 0.04939 0.04851 2.07051 R11 2.02201 0.00274 0.00000 0.00180 0.00180 2.02380 R12 1.71836 0.39552 0.00000 0.19273 0.19220 1.91056 R13 1.71836 0.39552 0.00000 0.19273 0.19220 1.91056 R14 1.61410 0.13864 0.00000 0.08382 0.08727 1.70137 R15 2.02201 0.00036 0.00000 0.00024 0.00024 2.02224 R16 2.56096 0.01397 0.00000 0.00823 0.00815 2.56911 R17 2.02201 0.00274 0.00000 0.00180 0.00180 2.02380 R18 2.02201 0.05918 0.00000 0.04939 0.04851 2.07051 A1 2.09440 -0.00263 0.00000 0.00006 0.00012 2.09452 A2 2.09440 -0.00494 0.00000 -0.00205 -0.00199 2.09240 A3 2.09440 0.00757 0.00000 0.00199 0.00185 2.09625 A4 1.91063 0.01301 0.00000 0.00434 0.00414 1.91477 A5 1.91063 -0.03134 0.00000 -0.01592 -0.01597 1.89467 A6 1.91063 0.03045 0.00000 0.01994 0.02031 1.93095 A7 1.91063 0.00266 0.00000 0.00023 0.00030 1.91093 A8 1.91063 -0.03266 0.00000 -0.01808 -0.01802 1.89262 A9 1.91063 0.01788 0.00000 0.00948 0.00928 1.91991 A10 1.91063 -0.03266 0.00000 -0.01808 -0.01802 1.89262 A11 1.91063 0.01788 0.00000 0.00948 0.00928 1.91991 A12 1.91063 0.03045 0.00000 0.01994 0.02031 1.93095 A13 1.91063 0.00266 0.00000 0.00023 0.00030 1.91093 A14 1.91063 0.01301 0.00000 0.00434 0.00414 1.91477 A15 1.91063 -0.03134 0.00000 -0.01592 -0.01597 1.89467 A16 2.09440 -0.02149 0.00000 -0.00938 -0.00952 2.08488 A17 2.09440 0.02514 0.00000 0.01537 0.01538 2.10977 A18 1.70901 -0.02278 0.00000 -0.00791 -0.00744 1.70157 A19 2.09440 -0.00365 0.00000 -0.00599 -0.00586 2.08853 A20 2.09507 0.00719 0.00000 -0.00268 -0.00250 2.09257 A21 2.26128 -0.00038 0.00000 -0.00308 -0.00169 2.25958 A22 2.09440 -0.00263 0.00000 0.00006 0.00012 2.09452 A23 2.09440 0.00757 0.00000 0.00199 0.00185 2.09625 A24 2.09440 -0.00494 0.00000 -0.00205 -0.00199 2.09240 A25 1.70900 -0.02278 0.00000 -0.00791 -0.00744 1.70157 A26 2.09507 0.00719 0.00000 -0.00268 -0.00250 2.09257 A27 2.09440 0.02514 0.00000 0.01537 0.01538 2.10977 A28 2.09440 -0.02149 0.00000 -0.00938 -0.00952 2.08488 A29 2.09440 -0.00365 0.00000 -0.00599 -0.00586 2.08853 A30 2.26128 -0.00038 0.00000 -0.00308 -0.00170 2.25959 D1 1.57080 -0.02136 0.00000 -0.01605 -0.01605 1.55474 D2 -0.52360 -0.01340 0.00000 -0.00924 -0.00920 -0.53280 D3 -2.61799 -0.03475 0.00000 -0.02332 -0.02308 -2.64107 D4 -1.57080 -0.01829 0.00000 -0.00956 -0.00942 -1.58022 D5 2.61799 -0.01032 0.00000 -0.00276 -0.00257 2.61543 D6 0.52360 -0.03167 0.00000 -0.01683 -0.01645 0.50715 D7 3.14159 -0.01381 0.00000 -0.00818 -0.00743 3.13416 D8 0.00000 -0.01475 0.00000 -0.00698 -0.00689 -0.00689 D9 -2.29682 -0.02161 0.00000 -0.00702 -0.00757 -2.30439 D10 0.00000 -0.01689 0.00000 -0.01467 -0.01405 -0.01406 D11 3.14159 -0.01783 0.00000 -0.01347 -0.01351 3.12808 D12 0.84478 -0.02469 0.00000 -0.01350 -0.01419 0.83058 D13 1.04720 -0.01684 0.00000 -0.00801 -0.00775 1.03945 D14 3.14159 -0.02264 0.00000 -0.01298 -0.01281 3.12878 D15 -1.04720 -0.03142 0.00000 -0.01446 -0.01401 -1.06120 D16 3.14159 -0.00226 0.00000 -0.00156 -0.00150 3.14009 D17 -1.04720 -0.00805 0.00000 -0.00653 -0.00656 -1.05376 D18 1.04720 -0.01684 0.00000 -0.00801 -0.00775 1.03945 D19 -1.04720 -0.00805 0.00000 -0.00653 -0.00656 -1.05376 D20 1.04720 -0.01385 0.00000 -0.01151 -0.01162 1.03558 D21 3.14159 -0.02264 0.00000 -0.01298 -0.01281 3.12878 D22 -2.61799 -0.03475 0.00000 -0.02332 -0.02308 -2.64107 D23 0.52360 -0.03167 0.00000 -0.01683 -0.01645 0.50715 D24 1.57080 -0.02136 0.00000 -0.01605 -0.01605 1.55474 D25 -1.57080 -0.01829 0.00000 -0.00956 -0.00942 -1.58022 D26 -0.52360 -0.01340 0.00000 -0.00924 -0.00920 -0.53280 D27 2.61799 -0.01032 0.00000 -0.00276 -0.00257 2.61543 D28 1.21956 -0.01386 0.00000 -0.00467 -0.00504 1.21452 D29 -1.92204 -0.01292 0.00000 -0.00587 -0.00557 -1.92761 D30 -2.07753 0.02209 0.00000 0.01588 0.01622 -2.06131 D31 1.90928 0.00355 0.00000 0.00409 0.00388 1.91315 D32 -2.07753 0.02209 0.00000 0.01588 0.01622 -2.06132 D33 1.90928 0.00355 0.00000 0.00409 0.00388 1.91315 D34 0.84478 -0.02469 0.00000 -0.01350 -0.01419 0.83058 D35 3.14159 -0.01783 0.00000 -0.01347 -0.01351 3.12808 D36 0.00000 -0.01689 0.00000 -0.01467 -0.01405 -0.01405 D37 -2.29682 -0.02161 0.00000 -0.00702 -0.00757 -2.30439 D38 0.00000 -0.01475 0.00000 -0.00698 -0.00689 -0.00689 D39 3.14159 -0.01381 0.00000 -0.00818 -0.00743 3.13416 D40 1.21955 -0.01386 0.00000 -0.00467 -0.00504 1.21452 D41 -1.92204 -0.01292 0.00000 -0.00587 -0.00557 -1.92761 Item Value Threshold Converged? Maximum Force 0.395525 0.000450 NO RMS Force 0.064232 0.000300 NO Maximum Displacement 0.102302 0.001800 NO RMS Displacement 0.031395 0.001200 NO Predicted change in Energy=-1.579135D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123423 -0.045597 1.002155 2 1 0 -1.901519 -0.022665 1.736463 3 6 0 -0.266110 1.209631 0.748191 4 1 0 0.583835 1.206913 1.405335 5 1 0 -0.866560 2.078731 0.942573 6 6 0 0.245012 1.234940 -0.713734 7 1 0 -0.604920 1.236131 -1.370901 8 1 0 0.830156 2.119574 -0.883107 9 6 0 -0.888044 -1.185689 0.299971 10 1 0 -0.094235 -1.199207 -0.455128 11 1 0 -1.468089 -2.068761 0.475087 12 6 0 1.124034 0.002615 -1.003173 13 1 0 1.901428 0.060049 -1.736335 14 6 0 0.908759 -1.160969 -0.333841 15 1 0 1.504083 -2.028433 -0.533921 16 1 0 0.115494 -1.209863 0.420366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070125 0.000000 3 C 1.541130 2.273719 0.000000 4 H 2.155474 2.792578 1.074362 0.000000 5 H 2.140630 2.473311 1.074085 1.754383 0.000000 6 C 2.540997 3.491795 1.548906 2.146169 2.165855 7 H 2.746464 3.594641 2.146169 3.020179 2.476003 8 H 3.472557 4.348952 2.165855 2.476004 2.492714 9 C 1.359513 2.107905 2.515007 3.018742 3.327136 10 H 2.124551 3.074670 2.698151 3.116170 3.646222 11 H 2.118912 2.442425 3.502456 3.975651 4.216880 12 C 3.012429 4.081692 2.540997 2.746464 3.472557 13 H 4.081692 5.150686 3.491795 3.594641 4.348952 14 C 2.675576 3.671452 2.858471 2.955872 3.908536 15 H 3.632486 4.558055 3.906719 3.882658 4.966768 16 H 1.796916 2.685124 2.471243 2.651474 3.471596 6 7 8 9 10 6 C 0.000000 7 H 1.074362 0.000000 8 H 1.074085 1.754383 0.000000 9 C 2.858471 2.955872 3.908535 0.000000 10 H 2.471242 2.651473 3.471596 1.095668 0.000000 11 H 3.906719 3.882659 4.966768 1.070951 1.873206 12 C 1.541130 2.155474 2.140630 2.675576 1.796916 13 H 2.273719 2.792578 2.473311 3.671452 2.685123 14 C 2.515007 3.018742 3.327136 1.905474 1.011024 15 H 3.502456 3.975651 4.216880 2.669806 1.802344 16 H 2.698151 3.116170 3.646222 1.011023 0.900327 11 12 13 14 15 11 H 0.000000 12 C 3.632486 0.000000 13 H 4.558055 1.070125 0.000000 14 C 2.669806 1.359513 2.107905 0.000000 15 H 3.139034 2.118912 2.442425 1.070951 0.000000 16 H 1.802342 2.124551 3.074670 1.095668 1.873206 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506136 -0.032410 0.015389 2 1 0 -2.574735 0.007778 0.055991 3 6 0 -0.673588 1.211541 0.382174 4 1 0 -0.466190 1.210777 1.436328 5 1 0 -1.239665 2.088530 0.128985 6 6 0 0.673588 1.211541 -0.382174 7 1 0 0.466190 1.210777 -1.436328 8 1 0 1.239664 2.088531 -0.128984 9 6 0 -0.885069 -1.184409 -0.352647 10 1 0 0.209190 -1.215619 -0.398607 11 1 0 -1.451062 -2.059800 -0.598164 12 6 0 1.506136 -0.032410 -0.015389 13 1 0 2.574734 0.007779 -0.055991 14 6 0 0.885070 -1.184409 0.352647 15 1 0 1.451063 -2.059799 0.598166 16 1 0 -0.209190 -1.215619 0.398605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8625701 4.3158663 2.5580692 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 240.0058661151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list 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=4687201. SCF Done: E(RHF) = -231.171698392 A.U. after 14 cycles Convg = 0.8040D-08 -V/T = 1.9940 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005696549 0.002808895 -0.021876267 2 1 0.008060957 -0.001051835 0.011504821 3 6 -0.021133586 -0.018335029 -0.005691003 4 1 0.006639673 -0.000720831 0.006875353 5 1 -0.001774357 0.007659536 0.004467327 6 6 0.021451668 -0.018118251 0.005171109 7 1 -0.006627785 -0.000640231 -0.006894764 8 1 0.001639327 0.007813588 -0.004246667 9 6 -0.393856331 0.029205267 0.020034940 10 1 -0.265393885 -0.017531397 -0.131469016 11 1 0.000729408 -0.006326115 0.005598716 12 6 0.005652051 0.002282882 0.021948951 13 1 -0.008044212 -0.000863849 -0.011532116 14 6 0.393281087 0.036632564 -0.019096025 15 1 -0.000620344 -0.006175694 -0.005777100 16 1 0.265692880 -0.016639501 0.130981742 ------------------------------------------------------------------- Cartesian Forces: Max 0.393856331 RMS 0.101279432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.294446242 RMS 0.048499828 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.62D-01 DEPred=-1.58D-01 R= 1.02D+00 SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2683D-01 Trust test= 1.02D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04185737 RMS(Int)= 0.02649749 Iteration 2 RMS(Cart)= 0.02340427 RMS(Int)= 0.00272065 Iteration 3 RMS(Cart)= 0.00069020 RMS(Int)= 0.00253526 Iteration 4 RMS(Cart)= 0.00000191 RMS(Int)= 0.00253526 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00253526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02224 0.00201 0.00047 0.00000 0.00047 2.02271 R2 2.91231 0.01205 0.00427 0.00000 0.00418 2.91649 R3 2.56911 -0.01517 0.01630 0.00000 0.01567 2.58478 R4 2.03025 0.00946 0.01649 0.00000 0.01649 2.04674 R5 2.02973 0.00800 0.01544 0.00000 0.01544 2.04517 R6 2.92701 0.01434 0.03366 0.00000 0.03478 2.96179 R7 2.03025 0.00946 0.01649 0.00000 0.01649 2.04674 R8 2.02973 0.00800 0.01544 0.00000 0.01544 2.04517 R9 2.91231 0.01205 0.00427 0.00000 0.00418 2.91649 R10 2.07051 0.05974 0.09701 0.00000 0.09386 2.16437 R11 2.02380 0.00574 0.00359 0.00000 0.00359 2.02740 R12 1.91056 0.29445 0.38439 0.00000 0.38098 2.29153 R13 1.91056 0.29445 0.38439 0.00000 0.38098 2.29153 R14 1.70137 0.10008 0.17455 0.00000 0.19030 1.89167 R15 2.02224 0.00201 0.00047 0.00000 0.00047 2.02271 R16 2.56911 -0.01517 0.01630 0.00000 0.01567 2.58478 R17 2.02380 0.00574 0.00359 0.00000 0.00359 2.02740 R18 2.07051 0.05974 0.09701 0.00000 0.09386 2.16437 A1 2.09452 -0.00674 0.00024 0.00000 0.00066 2.09518 A2 2.09240 -0.00009 -0.00399 0.00000 -0.00361 2.08879 A3 2.09625 0.00682 0.00370 0.00000 0.00279 2.09903 A4 1.91477 0.00912 0.00828 0.00000 0.00712 1.92189 A5 1.89467 -0.02356 -0.03193 0.00000 -0.03235 1.86232 A6 1.93095 0.02349 0.04063 0.00000 0.04299 1.97393 A7 1.91093 0.00188 0.00059 0.00000 0.00095 1.91188 A8 1.89262 -0.02306 -0.03603 0.00000 -0.03570 1.85692 A9 1.91991 0.01231 0.01855 0.00000 0.01724 1.93715 A10 1.89262 -0.02306 -0.03603 0.00000 -0.03570 1.85692 A11 1.91991 0.01231 0.01855 0.00000 0.01724 1.93715 A12 1.93095 0.02349 0.04063 0.00000 0.04299 1.97393 A13 1.91093 0.00188 0.00059 0.00000 0.00095 1.91188 A14 1.91477 0.00912 0.00828 0.00000 0.00712 1.92189 A15 1.89467 -0.02356 -0.03193 0.00000 -0.03235 1.86232 A16 2.08488 -0.02096 -0.01904 0.00000 -0.02008 2.06480 A17 2.10977 0.01470 0.03076 0.00000 0.03105 2.14082 A18 1.70157 -0.01521 -0.01488 0.00000 -0.01288 1.68869 A19 2.08853 0.00627 -0.01172 0.00000 -0.01097 2.07757 A20 2.09257 0.01221 -0.00500 0.00000 -0.00411 2.08846 A21 2.25958 0.01764 -0.00339 0.00000 0.00363 2.26321 A22 2.09452 -0.00674 0.00024 0.00000 0.00066 2.09518 A23 2.09625 0.00682 0.00370 0.00000 0.00279 2.09903 A24 2.09240 -0.00009 -0.00399 0.00000 -0.00361 2.08879 A25 1.70157 -0.01521 -0.01488 0.00000 -0.01288 1.68869 A26 2.09257 0.01221 -0.00500 0.00000 -0.00411 2.08846 A27 2.10977 0.01470 0.03076 0.00000 0.03105 2.14082 A28 2.08488 -0.02096 -0.01904 0.00000 -0.02008 2.06480 A29 2.08853 0.00627 -0.01172 0.00000 -0.01097 2.07757 A30 2.25959 0.01764 -0.00339 0.00000 0.00363 2.26322 D1 1.55474 -0.01874 -0.03210 0.00000 -0.03206 1.52269 D2 -0.53280 -0.01220 -0.01840 0.00000 -0.01807 -0.55086 D3 -2.64107 -0.02679 -0.04616 0.00000 -0.04458 -2.68565 D4 -1.58022 -0.01584 -0.01884 0.00000 -0.01801 -1.59823 D5 2.61543 -0.00930 -0.00514 0.00000 -0.00402 2.61140 D6 0.50715 -0.02388 -0.03290 0.00000 -0.03053 0.47662 D7 3.13416 0.00050 -0.01486 0.00000 -0.01080 3.12336 D8 -0.00689 -0.01070 -0.01378 0.00000 -0.01322 -0.02011 D9 -2.30439 -0.02379 -0.01514 0.00000 -0.01779 -2.32217 D10 -0.01406 -0.00243 -0.02811 0.00000 -0.02477 -0.03883 D11 3.12808 -0.01363 -0.02703 0.00000 -0.02719 3.10089 D12 0.83058 -0.02672 -0.02839 0.00000 -0.03176 0.79882 D13 1.03945 -0.01414 -0.01550 0.00000 -0.01403 1.02542 D14 3.12878 -0.01862 -0.02562 0.00000 -0.02467 3.10411 D15 -1.06120 -0.02504 -0.02801 0.00000 -0.02544 -1.08664 D16 3.14009 -0.00323 -0.00300 0.00000 -0.00262 3.13748 D17 -1.05376 -0.00772 -0.01312 0.00000 -0.01326 -1.06701 D18 1.03945 -0.01414 -0.01550 0.00000 -0.01403 1.02542 D19 -1.05376 -0.00772 -0.01312 0.00000 -0.01326 -1.06701 D20 1.03558 -0.01220 -0.02324 0.00000 -0.02390 1.01168 D21 3.12878 -0.01862 -0.02562 0.00000 -0.02467 3.10411 D22 -2.64107 -0.02679 -0.04616 0.00000 -0.04458 -2.68565 D23 0.50715 -0.02388 -0.03290 0.00000 -0.03053 0.47662 D24 1.55474 -0.01874 -0.03210 0.00000 -0.03206 1.52269 D25 -1.58022 -0.01584 -0.01884 0.00000 -0.01801 -1.59823 D26 -0.53280 -0.01220 -0.01840 0.00000 -0.01807 -0.55086 D27 2.61543 -0.00930 -0.00514 0.00000 -0.00402 2.61140 D28 1.21452 -0.01728 -0.01007 0.00000 -0.01191 1.20261 D29 -1.92761 -0.00622 -0.01114 0.00000 -0.00956 -1.93717 D30 -2.06131 0.01783 0.03243 0.00000 0.03425 -2.02706 D31 1.91315 0.00308 0.00775 0.00000 0.00680 1.91995 D32 -2.06132 0.01783 0.03243 0.00000 0.03425 -2.02706 D33 1.91315 0.00308 0.00775 0.00000 0.00680 1.91995 D34 0.83058 -0.02672 -0.02839 0.00000 -0.03176 0.79882 D35 3.12808 -0.01363 -0.02703 0.00000 -0.02719 3.10089 D36 -0.01405 -0.00243 -0.02811 0.00000 -0.02477 -0.03883 D37 -2.30439 -0.02379 -0.01514 0.00000 -0.01779 -2.32217 D38 -0.00689 -0.01070 -0.01378 0.00000 -0.01322 -0.02011 D39 3.13416 0.00050 -0.01486 0.00000 -0.01080 3.12336 D40 1.21452 -0.01728 -0.01007 0.00000 -0.01191 1.20261 D41 -1.92761 -0.00622 -0.01114 0.00000 -0.00956 -1.93717 Item Value Threshold Converged? Maximum Force 0.294446 0.000450 NO RMS Force 0.048500 0.000300 NO Maximum Displacement 0.203496 0.001800 NO RMS Displacement 0.062996 0.001200 NO Predicted change in Energy=-1.856070D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184231 -0.029423 1.031662 2 1 0 -1.941859 0.021523 1.786053 3 6 0 -0.292300 1.197763 0.748163 4 1 0 0.567255 1.193728 1.407121 5 1 0 -0.896262 2.073689 0.946306 6 6 0 0.271404 1.223535 -0.714038 7 1 0 -0.588113 1.223293 -1.373058 8 1 0 0.859941 2.115159 -0.886975 9 6 0 -0.995618 -1.193568 0.338782 10 1 0 -0.190749 -1.216439 -0.475746 11 1 0 -1.568477 -2.080333 0.529811 12 6 0 1.184543 0.020681 -1.032192 13 1 0 1.940978 0.106330 -1.784635 14 6 0 1.016445 -1.165860 -0.372835 15 1 0 1.604644 -2.036686 -0.588928 16 1 0 0.212299 -1.225989 0.440508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070374 0.000000 3 C 1.543341 2.276357 0.000000 4 H 2.169049 2.795230 1.083087 0.000000 5 H 2.124451 2.451496 1.082255 1.768775 0.000000 6 C 2.595428 3.548778 1.567310 2.141900 2.200670 7 H 2.776208 3.640997 2.141900 3.010838 2.489493 8 H 3.529737 4.402099 2.200670 2.489493 2.539072 9 C 1.367805 2.113388 2.526007 3.046818 3.324744 10 H 2.160623 3.116836 2.708623 3.150978 3.653070 11 H 2.146096 2.476965 3.524517 4.006308 4.228621 12 C 3.142148 4.209144 2.595429 2.776208 3.529737 13 H 4.209144 5.275740 3.548778 3.640997 4.402099 14 C 2.847293 3.849966 2.925092 2.989594 3.986635 15 H 3.799111 4.738612 3.980938 3.936491 5.050411 16 H 1.931717 2.829695 2.494763 2.629708 3.517472 6 7 8 9 10 6 C 0.000000 7 H 1.083087 0.000000 8 H 1.082255 1.768775 0.000000 9 C 2.925092 2.989594 3.986634 0.000000 10 H 2.494763 2.629707 3.517472 1.145335 0.000000 11 H 3.980938 3.936492 5.050411 1.072852 1.911960 12 C 1.543341 2.169049 2.124451 2.847293 1.931716 13 H 2.276357 2.795229 2.451496 3.849966 2.829695 14 C 2.526007 3.046819 3.324744 2.134377 1.212628 15 H 3.524517 4.006308 4.228621 2.886669 1.977132 16 H 2.708623 3.150978 3.653070 1.212627 1.001030 11 12 13 14 15 11 H 0.000000 12 C 3.799110 0.000000 13 H 4.738611 1.070374 0.000000 14 C 2.886668 1.367805 2.113388 0.000000 15 H 3.364844 2.146096 2.476965 1.072852 0.000000 16 H 1.977130 2.160623 3.116836 1.145335 1.911960 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570658 -0.015092 0.036177 2 1 0 -2.634593 0.053214 0.131450 3 6 0 -0.684281 1.200098 0.381937 4 1 0 -0.444788 1.197959 1.438211 5 1 0 -1.261416 2.083996 0.143367 6 6 0 0.684280 1.200099 -0.381936 7 1 0 0.444787 1.197960 -1.438211 8 1 0 1.261414 2.083997 -0.143367 9 6 0 -1.001121 -1.190599 -0.369657 10 1 0 0.138023 -1.232104 -0.481109 11 1 0 -1.577692 -2.069518 -0.584318 12 6 0 1.570658 -0.015091 -0.036177 13 1 0 2.634593 0.053217 -0.131451 14 6 0 1.001123 -1.190598 0.369657 15 1 0 1.577695 -2.069516 0.584319 16 1 0 -0.138022 -1.232105 0.481107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8526275 3.9066618 2.4170212 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.1785029734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list 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=4687201. SCF Done: E(RHF) = -231.377154998 A.U. after 14 cycles Convg = 0.3393D-08 -V/T = 1.9982 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008577799 -0.027760724 -0.035148063 2 1 0.006504811 0.002260298 0.009792531 3 6 -0.008152318 -0.011877821 -0.004316645 4 1 -0.001117321 -0.000668918 0.006623001 5 1 0.004605928 0.005215788 -0.000953188 6 6 0.008359363 -0.011852012 0.003978188 7 1 0.001127173 -0.000460181 -0.006639111 8 1 -0.004695999 0.005105317 0.001100383 9 6 -0.203525434 0.041083348 0.003783814 10 1 -0.177435436 -0.009741733 -0.040785382 11 1 -0.004465771 -0.000999508 0.006073910 12 6 -0.008083323 -0.028897058 0.034340037 13 1 -0.006545664 0.002424782 -0.009725679 14 6 0.202776500 0.044719445 -0.002560159 15 1 0.004480987 -0.000747837 -0.006098913 16 1 0.177588704 -0.007803186 0.040535276 ------------------------------------------------------------------- Cartesian Forces: Max 0.203525434 RMS 0.057361527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.165769603 RMS 0.027391647 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.199 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68283. Iteration 1 RMS(Cart)= 0.05669970 RMS(Int)= 0.06509163 Iteration 2 RMS(Cart)= 0.02998953 RMS(Int)= 0.02971955 Iteration 3 RMS(Cart)= 0.02737474 RMS(Int)= 0.00517525 Iteration 4 RMS(Cart)= 0.00079368 RMS(Int)= 0.00507694 Iteration 5 RMS(Cart)= 0.00000428 RMS(Int)= 0.00507694 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00507694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02271 0.00241 0.00079 0.00000 0.00079 2.02351 R2 2.91649 0.00070 0.00703 0.00000 0.00722 2.92371 R3 2.58478 -0.03892 0.02637 0.00000 0.02416 2.60893 R4 2.04674 0.00315 0.02774 0.00000 0.02774 2.07448 R5 2.04517 0.00148 0.02598 0.00000 0.02598 2.07115 R6 2.96179 -0.00271 0.05853 0.00000 0.06240 3.02419 R7 2.04674 0.00315 0.02774 0.00000 0.02774 2.07448 R8 2.04517 0.00148 0.02598 0.00000 0.02598 2.07115 R9 2.91649 0.00070 0.00703 0.00000 0.00722 2.92371 R10 2.16437 0.00331 0.15795 0.00000 0.15426 2.31863 R11 2.02740 0.00429 0.00605 0.00000 0.00605 2.03344 R12 2.29153 0.16577 0.64112 0.00000 0.63324 2.92477 R13 2.29153 0.16577 0.64112 0.00000 0.63324 2.92477 R14 1.89167 0.05497 0.32024 0.00000 0.34788 2.23955 R15 2.02271 0.00241 0.00079 0.00000 0.00079 2.02351 R16 2.58478 -0.03892 0.02637 0.00000 0.02416 2.60893 R17 2.02740 0.00429 0.00605 0.00000 0.00605 2.03344 R18 2.16437 0.00331 0.15795 0.00000 0.15426 2.31863 A1 2.09518 -0.01050 0.00112 0.00000 0.00259 2.09778 A2 2.08879 0.00150 -0.00608 0.00000 -0.00497 2.08382 A3 2.09903 0.00897 0.00469 0.00000 0.00164 2.10068 A4 1.92189 0.00375 0.01198 0.00000 0.00888 1.93077 A5 1.86232 -0.00699 -0.05444 0.00000 -0.05602 1.80630 A6 1.97393 0.00682 0.07234 0.00000 0.07925 2.05318 A7 1.91188 -0.00069 0.00160 0.00000 0.00249 1.91437 A8 1.85692 -0.00652 -0.06007 0.00000 -0.05904 1.79787 A9 1.93715 0.00373 0.02900 0.00000 0.02495 1.96210 A10 1.85692 -0.00652 -0.06007 0.00000 -0.05904 1.79787 A11 1.93715 0.00373 0.02900 0.00000 0.02495 1.96210 A12 1.97393 0.00682 0.07234 0.00000 0.07925 2.05318 A13 1.91188 -0.00069 0.00160 0.00000 0.00249 1.91437 A14 1.92189 0.00375 0.01198 0.00000 0.00888 1.93077 A15 1.86232 -0.00699 -0.05444 0.00000 -0.05602 1.80630 A16 2.06480 -0.01181 -0.03379 0.00000 -0.03751 2.02729 A17 2.14082 0.00428 0.05225 0.00000 0.05399 2.19481 A18 1.68869 -0.00972 -0.02167 0.00000 -0.01999 1.66870 A19 2.07757 0.00752 -0.01846 0.00000 -0.01656 2.06101 A20 2.08846 0.01106 -0.00692 0.00000 -0.00540 2.08306 A21 2.26321 0.01253 0.00611 0.00000 0.01963 2.28284 A22 2.09518 -0.01050 0.00112 0.00000 0.00259 2.09778 A23 2.09903 0.00897 0.00469 0.00000 0.00164 2.10068 A24 2.08879 0.00150 -0.00608 0.00000 -0.00497 2.08382 A25 1.68869 -0.00972 -0.02167 0.00000 -0.01999 1.66870 A26 2.08846 0.01106 -0.00692 0.00000 -0.00540 2.08306 A27 2.14082 0.00428 0.05225 0.00000 0.05399 2.19481 A28 2.06480 -0.01181 -0.03379 0.00000 -0.03751 2.02729 A29 2.07757 0.00752 -0.01846 0.00000 -0.01656 2.06101 A30 2.26322 0.01253 0.00611 0.00000 0.01963 2.28285 D1 1.52269 -0.01233 -0.05394 0.00000 -0.05349 1.46920 D2 -0.55086 -0.00946 -0.03040 0.00000 -0.02924 -0.58011 D3 -2.68565 -0.01355 -0.07501 0.00000 -0.06981 -2.75546 D4 -1.59823 -0.01047 -0.03032 0.00000 -0.02793 -1.62616 D5 2.61140 -0.00761 -0.00677 0.00000 -0.00369 2.60771 D6 0.47662 -0.01170 -0.05138 0.00000 -0.04425 0.43236 D7 3.12336 0.00254 -0.01817 0.00000 -0.00889 3.11447 D8 -0.02011 -0.00541 -0.02224 0.00000 -0.02065 -0.04076 D9 -2.32217 -0.01460 -0.02993 0.00000 -0.03387 -2.35605 D10 -0.03883 0.00055 -0.04169 0.00000 -0.03416 -0.07298 D11 3.10089 -0.00741 -0.04576 0.00000 -0.04592 3.05497 D12 0.79882 -0.01659 -0.05345 0.00000 -0.05913 0.73969 D13 1.02542 -0.00778 -0.02361 0.00000 -0.01952 1.00589 D14 3.10411 -0.01049 -0.04151 0.00000 -0.03888 3.06523 D15 -1.08664 -0.01213 -0.04281 0.00000 -0.03580 -1.12244 D16 3.13748 -0.00343 -0.00441 0.00000 -0.00325 3.13423 D17 -1.06701 -0.00614 -0.02231 0.00000 -0.02261 -1.08962 D18 1.02542 -0.00778 -0.02361 0.00000 -0.01952 1.00589 D19 -1.06701 -0.00614 -0.02231 0.00000 -0.02261 -1.08962 D20 1.01168 -0.00885 -0.04022 0.00000 -0.04197 0.96971 D21 3.10411 -0.01049 -0.04151 0.00000 -0.03888 3.06523 D22 -2.68565 -0.01355 -0.07501 0.00000 -0.06981 -2.75546 D23 0.47662 -0.01170 -0.05138 0.00000 -0.04425 0.43236 D24 1.52269 -0.01233 -0.05394 0.00000 -0.05349 1.46920 D25 -1.59823 -0.01047 -0.03032 0.00000 -0.02793 -1.62616 D26 -0.55086 -0.00946 -0.03040 0.00000 -0.02924 -0.58011 D27 2.61140 -0.00761 -0.00677 0.00000 -0.00369 2.60771 D28 1.20261 -0.01214 -0.02004 0.00000 -0.02354 1.17908 D29 -1.93717 -0.00448 -0.01609 0.00000 -0.01280 -1.94997 D30 -2.02706 0.00834 0.05765 0.00000 0.06156 -1.96550 D31 1.91995 0.00346 0.01144 0.00000 0.01037 1.93032 D32 -2.02706 0.00834 0.05765 0.00000 0.06156 -1.96550 D33 1.91995 0.00346 0.01144 0.00000 0.01037 1.93032 D34 0.79882 -0.01659 -0.05345 0.00000 -0.05913 0.73969 D35 3.10089 -0.00741 -0.04576 0.00000 -0.04592 3.05497 D36 -0.03883 0.00055 -0.04169 0.00000 -0.03416 -0.07298 D37 -2.32217 -0.01460 -0.02993 0.00000 -0.03387 -2.35605 D38 -0.02011 -0.00541 -0.02224 0.00000 -0.02065 -0.04076 D39 3.12336 0.00254 -0.01817 0.00000 -0.00889 3.11447 D40 1.20261 -0.01214 -0.02003 0.00000 -0.02354 1.17907 D41 -1.93717 -0.00448 -0.01609 0.00000 -0.01280 -1.94997 Item Value Threshold Converged? Maximum Force 0.165770 0.000450 NO RMS Force 0.027392 0.000300 NO Maximum Displacement 0.340596 0.001800 NO RMS Displacement 0.107181 0.001200 NO Predicted change in Energy=-6.331238D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289025 -0.000566 1.083722 2 1 0 -2.012470 0.100308 1.866698 3 6 0 -0.339161 1.173074 0.746028 4 1 0 0.534267 1.167273 1.410999 5 1 0 -0.949267 2.061414 0.945650 6 6 0 0.318690 1.199616 -0.712597 7 1 0 -0.554669 1.197539 -1.377679 8 1 0 0.913153 2.103797 -0.886655 9 6 0 -1.175718 -1.204042 0.416765 10 1 0 -0.348819 -1.244786 -0.488788 11 1 0 -1.736199 -2.097127 0.631586 12 6 0 1.288804 0.052836 -1.083382 13 1 0 2.010184 0.188602 -1.862983 14 6 0 1.196681 -1.170962 -0.451040 15 1 0 1.772608 -2.047642 -0.691099 16 1 0 0.370843 -1.251934 0.452776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070794 0.000000 3 C 1.547161 2.281817 0.000000 4 H 2.189829 2.798561 1.097769 0.000000 5 H 2.094340 2.413435 1.096005 1.793575 0.000000 6 C 2.692944 3.646306 1.600331 2.134754 2.258361 7 H 2.834295 3.722241 2.134754 2.993897 2.509949 8 H 3.627715 4.489342 2.258361 2.509949 2.612996 9 C 1.380589 2.122213 2.541441 3.087990 3.315750 10 H 2.214692 3.182032 2.714942 3.194849 3.653643 11 H 2.190881 2.535852 3.557953 4.052013 4.243979 12 C 3.368144 4.427599 2.692944 2.834295 3.627715 13 H 4.427599 5.486352 3.646306 3.722242 4.489342 14 C 3.147071 4.157726 3.047341 3.061589 4.123602 15 H 4.088289 5.048052 4.110708 4.035838 5.193447 16 H 2.172366 3.083490 2.543770 2.607194 3.600540 6 7 8 9 10 6 C 0.000000 7 H 1.097769 0.000000 8 H 1.096005 1.793575 0.000000 9 C 3.047341 3.061588 4.123601 0.000000 10 H 2.543769 2.607193 3.600539 1.226967 0.000000 11 H 4.110707 4.035837 5.193447 1.076052 1.976499 12 C 1.547161 2.189829 2.094340 3.147070 2.172366 13 H 2.281817 2.798561 2.413435 4.157725 3.083489 14 C 2.541441 3.087991 3.315750 2.526352 1.547722 15 H 3.557953 4.052014 4.243979 3.260621 2.277270 16 H 2.714942 3.194848 3.653643 1.547721 1.185119 11 12 13 14 15 11 H 0.000000 12 C 4.088288 0.000000 13 H 5.048051 1.070794 0.000000 14 C 3.260620 1.380588 2.122212 0.000000 15 H 3.750157 2.190881 2.535852 1.076052 0.000000 16 H 2.277269 2.214691 3.182031 1.226967 1.976499 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.682702 -0.015763 0.067927 2 1 0 2.732340 -0.134099 0.243581 3 6 0 0.706638 -1.176136 0.375405 4 1 0 0.423089 -1.172196 1.435915 5 1 0 1.297332 -2.072521 0.154499 6 6 0 -0.706636 -1.176136 -0.375405 7 1 0 -0.423088 -1.172197 -1.435915 8 1 0 -1.297330 -2.072522 -0.154499 9 6 0 1.203730 1.198043 -0.382944 10 1 0 -0.003668 1.258909 -0.592549 11 1 0 1.792328 2.083050 -0.550883 12 6 0 -1.682701 -0.015764 -0.067927 13 1 0 -2.732340 -0.134101 -0.243582 14 6 0 -1.203731 1.198042 0.382944 15 1 0 -1.792331 2.083048 0.550884 16 1 0 0.003667 1.258909 0.592548 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8732372 3.3107647 2.1872607 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9026065711 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list 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=4687201. SCF Done: E(RHF) = -231.522132570 A.U. after 14 cycles Convg = 0.3366D-08 -V/T = 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022358047 -0.059488843 -0.048704159 2 1 0.004946804 0.005110205 0.006519696 3 6 0.008591063 -0.002706910 0.003433020 4 1 -0.012757269 -0.000157889 0.005807263 5 1 0.015073463 0.002204939 -0.008336076 6 6 -0.008543409 -0.002757448 -0.003510996 7 1 0.012756627 0.000230410 -0.005806253 8 1 -0.015107567 0.001702994 0.008391825 9 6 -0.038127212 0.053364691 -0.028119235 10 1 -0.127075176 -0.004254387 0.030189047 11 1 -0.005018296 0.005281978 0.003742790 12 6 -0.021304372 -0.061234307 0.046982391 13 1 -0.005036813 0.005206980 -0.006372528 14 6 0.037197112 0.053198127 0.029639052 15 1 0.004924388 0.005473326 -0.003589476 16 1 0.127122611 -0.001173865 -0.030266362 ------------------------------------------------------------------- Cartesian Forces: Max 0.127122611 RMS 0.034959368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.066718579 RMS 0.018452293 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.017 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 1.00041. Iteration 1 RMS(Cart)= 0.05704066 RMS(Int)= 0.06446752 Iteration 2 RMS(Cart)= 0.03099433 RMS(Int)= 0.02750075 Iteration 3 RMS(Cart)= 0.02678215 RMS(Int)= 0.00424245 Iteration 4 RMS(Cart)= 0.00057195 RMS(Int)= 0.00418658 Iteration 5 RMS(Cart)= 0.00000267 RMS(Int)= 0.00418658 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00418658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02351 0.00191 0.00079 0.00000 0.00079 2.02430 R2 2.92371 -0.00904 0.00722 0.00000 0.00788 2.93159 R3 2.60893 -0.06188 0.02417 0.00000 0.02149 2.63043 R4 2.07448 -0.00663 0.02776 0.00000 0.02776 2.10224 R5 2.07115 -0.00812 0.02599 0.00000 0.02599 2.09714 R6 3.02419 -0.02260 0.06243 0.00000 0.06719 3.09138 R7 2.07448 -0.00663 0.02776 0.00000 0.02776 2.10224 R8 2.07115 -0.00812 0.02599 0.00000 0.02599 2.09714 R9 2.92371 -0.00904 0.00722 0.00000 0.00788 2.93159 R10 2.31863 -0.06672 0.15433 0.00000 0.15235 2.47099 R11 2.03344 -0.00102 0.00605 0.00000 0.00605 2.03949 R12 2.92477 0.06670 0.63350 0.00000 0.62775 3.55251 R13 2.92477 0.06670 0.63350 0.00000 0.62775 3.55252 R14 2.23955 0.02748 0.34802 0.00000 0.36572 2.60527 R15 2.02351 0.00191 0.00079 0.00000 0.00079 2.02430 R16 2.60893 -0.06188 0.02417 0.00000 0.02149 2.63043 R17 2.03344 -0.00102 0.00605 0.00000 0.00605 2.03949 R18 2.31863 -0.06672 0.15433 0.00000 0.15236 2.47099 A1 2.09778 -0.01520 0.00260 0.00000 0.00460 2.10237 A2 2.08382 0.00030 -0.00497 0.00000 -0.00373 2.08009 A3 2.10068 0.01490 0.00164 0.00000 -0.00228 2.09840 A4 1.93077 -0.00054 0.00888 0.00000 0.00567 1.93644 A5 1.80630 0.01163 -0.05604 0.00000 -0.05813 1.74817 A6 2.05318 -0.01265 0.07928 0.00000 0.08686 2.14004 A7 1.91437 -0.00440 0.00249 0.00000 0.00318 1.91755 A8 1.79787 0.01069 -0.05907 0.00000 -0.05776 1.74011 A9 1.96210 -0.00533 0.02496 0.00000 0.02020 1.98230 A10 1.79787 0.01069 -0.05907 0.00000 -0.05776 1.74011 A11 1.96210 -0.00533 0.02496 0.00000 0.02020 1.98230 A12 2.05318 -0.01265 0.07928 0.00000 0.08686 2.14004 A13 1.91437 -0.00440 0.00249 0.00000 0.00318 1.91755 A14 1.93077 -0.00054 0.00888 0.00000 0.00567 1.93644 A15 1.80630 0.01163 -0.05604 0.00000 -0.05813 1.74817 A16 2.02729 -0.00221 -0.03752 0.00000 -0.04226 1.98502 A17 2.19481 -0.00268 0.05401 0.00000 0.05667 2.25148 A18 1.66870 -0.00735 -0.02000 0.00000 -0.02213 1.64656 A19 2.06101 0.00486 -0.01656 0.00000 -0.01474 2.04627 A20 2.08306 0.00871 -0.00540 0.00000 -0.00459 2.07847 A21 2.28284 0.00103 0.01964 0.00000 0.02830 2.31115 A22 2.09778 -0.01520 0.00260 0.00000 0.00460 2.10237 A23 2.10068 0.01490 0.00164 0.00000 -0.00228 2.09840 A24 2.08382 0.00030 -0.00497 0.00000 -0.00373 2.08009 A25 1.66870 -0.00735 -0.02000 0.00000 -0.02213 1.64656 A26 2.08306 0.00871 -0.00540 0.00000 -0.00459 2.07847 A27 2.19481 -0.00268 0.05401 0.00000 0.05667 2.25149 A28 2.02729 -0.00221 -0.03752 0.00000 -0.04227 1.98502 A29 2.06101 0.00486 -0.01656 0.00000 -0.01474 2.04627 A30 2.28285 0.00103 0.01964 0.00000 0.02830 2.31115 D1 1.46920 -0.00719 -0.05351 0.00000 -0.05261 1.41659 D2 -0.58011 -0.00819 -0.02926 0.00000 -0.02785 -0.60795 D3 -2.75546 -0.00231 -0.06984 0.00000 -0.06324 -2.81869 D4 -1.62616 -0.00727 -0.02794 0.00000 -0.02507 -1.65124 D5 2.60771 -0.00827 -0.00369 0.00000 -0.00031 2.60740 D6 0.43236 -0.00238 -0.04427 0.00000 -0.03570 0.39667 D7 3.11447 -0.00025 -0.00890 0.00000 -0.00080 3.11366 D8 -0.04076 -0.00228 -0.02066 0.00000 -0.01907 -0.05983 D9 -2.35605 -0.00506 -0.03389 0.00000 -0.03446 -2.39050 D10 -0.07298 -0.00059 -0.03417 0.00000 -0.02777 -0.10076 D11 3.05497 -0.00261 -0.04594 0.00000 -0.04604 3.00893 D12 0.73969 -0.00539 -0.05916 0.00000 -0.06143 0.67826 D13 1.00589 -0.00351 -0.01953 0.00000 -0.01495 0.99095 D14 3.06523 -0.00497 -0.03890 0.00000 -0.03583 3.02939 D15 -1.12244 -0.00338 -0.03581 0.00000 -0.02790 -1.15034 D16 3.13423 -0.00364 -0.00325 0.00000 -0.00199 3.13223 D17 -1.08962 -0.00511 -0.02262 0.00000 -0.02288 -1.11251 D18 1.00589 -0.00351 -0.01953 0.00000 -0.01495 0.99095 D19 -1.08962 -0.00511 -0.02262 0.00000 -0.02288 -1.11251 D20 0.96971 -0.00657 -0.04199 0.00000 -0.04377 0.92594 D21 3.06523 -0.00497 -0.03890 0.00000 -0.03583 3.02939 D22 -2.75546 -0.00231 -0.06984 0.00000 -0.06324 -2.81869 D23 0.43236 -0.00238 -0.04427 0.00000 -0.03570 0.39667 D24 1.46920 -0.00719 -0.05351 0.00000 -0.05261 1.41659 D25 -1.62616 -0.00727 -0.02794 0.00000 -0.02507 -1.65124 D26 -0.58011 -0.00819 -0.02926 0.00000 -0.02785 -0.60795 D27 2.60771 -0.00827 -0.00369 0.00000 -0.00031 2.60740 D28 1.17908 -0.00749 -0.02355 0.00000 -0.02597 1.15311 D29 -1.94997 -0.00557 -0.01281 0.00000 -0.01063 -1.96060 D30 -1.96550 -0.00045 0.06158 0.00000 0.06433 -1.90117 D31 1.93032 0.00356 0.01037 0.00000 0.01069 1.94101 D32 -1.96550 -0.00045 0.06158 0.00000 0.06433 -1.90118 D33 1.93032 0.00356 0.01037 0.00000 0.01069 1.94101 D34 0.73969 -0.00539 -0.05916 0.00000 -0.06143 0.67826 D35 3.05497 -0.00261 -0.04594 0.00000 -0.04604 3.00894 D36 -0.07298 -0.00059 -0.03417 0.00000 -0.02777 -0.10075 D37 -2.35605 -0.00506 -0.03389 0.00000 -0.03446 -2.39050 D38 -0.04076 -0.00228 -0.02066 0.00000 -0.01907 -0.05983 D39 3.11447 -0.00025 -0.00890 0.00000 -0.00080 3.11367 D40 1.17907 -0.00749 -0.02355 0.00000 -0.02597 1.15310 D41 -1.94997 -0.00557 -0.01281 0.00000 -0.01063 -1.96060 Item Value Threshold Converged? Maximum Force 0.066719 0.000450 NO RMS Force 0.018452 0.000300 NO Maximum Displacement 0.338833 0.001800 NO RMS Displacement 0.108751 0.001200 NO Predicted change in Energy=-2.033967D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396335 0.030394 1.137234 2 1 0 -2.085769 0.184572 1.942471 3 6 0 -0.388725 1.141442 0.741105 4 1 0 0.496353 1.134423 1.415009 5 1 0 -1.004812 2.043442 0.937060 6 6 0 0.368799 1.168726 -0.708564 7 1 0 -0.516189 1.165483 -1.382615 8 1 0 0.969005 2.086560 -0.878568 9 6 0 -1.354963 -1.210210 0.507353 10 1 0 -0.500303 -1.270689 -0.480417 11 1 0 -1.903305 -2.109689 0.741974 12 6 0 1.395544 0.087176 -1.135962 13 1 0 2.081982 0.276259 -1.936305 14 6 0 1.375983 -1.171416 -0.541723 15 1 0 1.939880 -2.054134 -0.801759 16 1 0 0.522754 -1.274940 0.443709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071214 0.000000 3 C 1.551330 2.288852 0.000000 4 H 2.208689 2.801390 1.112456 0.000000 5 H 2.060515 2.373756 1.109759 1.818859 0.000000 6 C 2.796153 3.744524 1.635888 2.127677 2.315171 7 H 2.900469 3.805518 2.127677 2.975383 2.527935 8 H 3.726407 4.572468 2.315171 2.527935 2.682223 9 C 1.391962 2.130507 2.553140 3.122260 3.300531 10 H 2.261080 3.240660 2.706093 3.220330 3.639675 11 H 2.234548 2.595789 3.586615 4.090916 4.253686 12 C 3.600727 4.648202 2.796153 2.900470 3.726407 13 H 4.648202 5.694161 3.744524 3.805519 4.572468 14 C 3.456731 4.471427 3.179490 3.149514 4.265008 15 H 4.385804 5.361758 4.244353 4.143033 5.337118 16 H 2.422349 3.343779 2.599642 2.597912 3.686260 6 7 8 9 10 6 C 0.000000 7 H 1.112456 0.000000 8 H 1.109759 1.818859 0.000000 9 C 3.179489 3.149513 4.265008 0.000000 10 H 2.599641 2.597911 3.686259 1.307590 0.000000 11 H 4.244352 4.143032 5.337117 1.079254 2.041219 12 C 1.551330 2.208689 2.060515 3.456730 2.422348 13 H 2.288852 2.801390 2.373756 4.471425 3.343778 14 C 2.553140 3.122261 3.300530 2.925770 1.879910 15 H 3.586615 4.090917 4.253685 3.644443 2.582932 16 H 2.706093 3.220329 3.639675 1.879910 1.378649 11 12 13 14 15 11 H 0.000000 12 C 4.385802 0.000000 13 H 5.361757 1.071214 0.000000 14 C 3.644443 1.391962 2.130506 0.000000 15 H 4.142012 2.234547 2.595789 1.079254 0.000000 16 H 2.582931 2.261080 3.240660 1.307590 2.041219 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.797897 -0.048835 0.094200 2 1 0 2.827118 -0.220489 0.336560 3 6 0 0.733568 -1.145288 0.361816 4 1 0 0.416639 -1.140156 1.428159 5 1 0 1.332609 -2.055332 0.150779 6 6 0 -0.733567 -1.145289 -0.361816 7 1 0 -0.416637 -1.140156 -1.428159 8 1 0 -1.332607 -2.055333 -0.150779 9 6 0 1.412118 1.200937 -0.382038 10 1 0 0.140383 1.282949 -0.674878 11 1 0 2.007120 2.092160 -0.510420 12 6 0 -1.797897 -0.048837 -0.094200 13 1 0 -2.827117 -0.220492 -0.336561 14 6 0 -1.412120 1.200936 0.382038 15 1 0 -2.007123 2.092158 0.510421 16 1 0 -0.140385 1.282949 0.674878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9449381 2.8196138 1.9734738 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9710329115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list 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=4687201. SCF Done: E(RHF) = -231.545384632 A.U. after 13 cycles Convg = 0.3736D-08 -V/T = 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027618609 -0.084821365 -0.057420942 2 1 0.004438825 0.007341562 0.004191883 3 6 0.022421452 0.006572792 0.015276536 4 1 -0.023232920 0.000539272 0.005053744 5 1 0.025276699 0.000075961 -0.014413385 6 6 -0.022536548 0.006613422 -0.015088534 7 1 0.023218700 0.001088483 -0.005030572 8 1 -0.025270591 -0.000776107 0.014403431 9 6 0.030526537 0.063068688 -0.042355521 10 1 -0.098670743 -0.002723627 0.061633768 11 1 -0.004117823 0.010179911 0.002050035 12 6 -0.026119874 -0.086892912 0.054971920 13 1 -0.004567278 0.007379592 -0.003981920 14 6 -0.031612008 0.061292760 0.044129269 15 1 0.003938998 0.010304551 -0.001757965 16 1 0.098687963 0.000757018 -0.061661746 ------------------------------------------------------------------- Cartesian Forces: Max 0.098687963 RMS 0.037587494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.096591632 RMS 0.021470093 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.00868 0.01387 0.01492 0.02069 Eigenvalues --- 0.02847 0.02961 0.03317 0.03548 0.03674 Eigenvalues --- 0.04311 0.05170 0.05443 0.06562 0.10530 Eigenvalues --- 0.10606 0.11515 0.12675 0.13082 0.13894 Eigenvalues --- 0.15749 0.15917 0.15975 0.18009 0.19290 Eigenvalues --- 0.22272 0.26783 0.27388 0.28109 0.29271 Eigenvalues --- 0.37179 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.39316 0.50722 Eigenvalues --- 0.52452 0.53542 RFO step: Lambda=-8.37926077D-02 EMin= 4.60847758D-03 Quartic linear search produced a step of -0.20607. Iteration 1 RMS(Cart)= 0.06050378 RMS(Int)= 0.00216077 Iteration 2 RMS(Cart)= 0.00201237 RMS(Int)= 0.00105095 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00105095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02430 0.00135 -0.00016 0.00344 0.00328 2.02758 R2 2.93159 -0.01109 -0.00162 -0.03028 -0.03122 2.90036 R3 2.63043 -0.07754 -0.00443 -0.11522 -0.11932 2.51110 R4 2.10224 -0.01543 -0.00572 -0.02420 -0.02992 2.07231 R5 2.09714 -0.01652 -0.00536 -0.02707 -0.03243 2.06471 R6 3.09138 -0.03326 -0.01385 -0.06847 -0.08241 3.00897 R7 2.10224 -0.01543 -0.00572 -0.02420 -0.02992 2.07231 R8 2.09714 -0.01652 -0.00536 -0.02707 -0.03243 2.06471 R9 2.93159 -0.01109 -0.00162 -0.03028 -0.03122 2.90036 R10 2.47099 -0.09659 -0.03140 -0.17280 -0.20428 2.26671 R11 2.03949 -0.00595 -0.00125 -0.00876 -0.01001 2.02948 R12 3.55251 0.02124 -0.12936 0.13165 0.00101 3.55353 R13 3.55252 0.02124 -0.12936 0.13165 0.00101 3.55353 R14 2.60527 0.01809 -0.07536 0.09229 0.01850 2.62377 R15 2.02430 0.00135 -0.00016 0.00344 0.00328 2.02758 R16 2.63043 -0.07754 -0.00443 -0.11522 -0.11932 2.51110 R17 2.03949 -0.00595 -0.00125 -0.00876 -0.01001 2.02948 R18 2.47099 -0.09659 -0.03140 -0.17280 -0.20428 2.26671 A1 2.10237 -0.01984 -0.00095 -0.06095 -0.06216 2.04022 A2 2.08009 -0.00111 0.00077 0.00806 0.00875 2.08884 A3 2.09840 0.02105 0.00047 0.05348 0.05426 2.15266 A4 1.93644 -0.00378 -0.00117 -0.02082 -0.01976 1.91668 A5 1.74817 0.02461 0.01198 0.07894 0.08841 1.83658 A6 2.14004 -0.02371 -0.01790 -0.04904 -0.06798 2.07205 A7 1.91755 -0.00734 -0.00065 -0.02664 -0.02574 1.89181 A8 1.74011 0.02144 0.01190 0.07922 0.09160 1.83172 A9 1.98230 -0.01295 -0.00416 -0.07011 -0.07213 1.91018 A10 1.74011 0.02144 0.01190 0.07922 0.09160 1.83172 A11 1.98230 -0.01295 -0.00416 -0.07011 -0.07213 1.91018 A12 2.14004 -0.02371 -0.01790 -0.04904 -0.06798 2.07206 A13 1.91755 -0.00734 -0.00065 -0.02664 -0.02574 1.89181 A14 1.93644 -0.00378 -0.00117 -0.02082 -0.01976 1.91668 A15 1.74817 0.02461 0.01198 0.07894 0.08841 1.83658 A16 1.98502 0.00113 0.00871 -0.00775 0.00086 1.98588 A17 2.25148 -0.00488 -0.01168 -0.01040 -0.02167 2.22981 A18 1.64656 -0.00595 0.00456 -0.03172 -0.02705 1.61952 A19 2.04627 0.00375 0.00304 0.01777 0.02050 2.06677 A20 2.07847 0.00831 0.00095 0.03001 0.03125 2.10972 A21 2.31115 -0.00207 -0.00583 -0.00302 -0.00829 2.30286 A22 2.10237 -0.01984 -0.00095 -0.06095 -0.06216 2.04022 A23 2.09840 0.02105 0.00047 0.05348 0.05426 2.15266 A24 2.08009 -0.00111 0.00077 0.00806 0.00875 2.08884 A25 1.64656 -0.00595 0.00456 -0.03172 -0.02705 1.61952 A26 2.07847 0.00831 0.00095 0.03001 0.03125 2.10972 A27 2.25149 -0.00488 -0.01168 -0.01040 -0.02167 2.22981 A28 1.98502 0.00113 0.00871 -0.00775 0.00086 1.98588 A29 2.04627 0.00375 0.00304 0.01777 0.02050 2.06677 A30 2.31115 -0.00207 -0.00583 -0.00302 -0.00829 2.30286 D1 1.41659 -0.00565 0.01084 -0.03893 -0.02898 1.38761 D2 -0.60795 -0.00847 0.00574 -0.04109 -0.03719 -0.64514 D3 -2.81869 0.00305 0.01303 0.01634 0.02925 -2.78944 D4 -1.65124 -0.00727 0.00517 -0.04845 -0.04432 -1.69556 D5 2.60740 -0.01009 0.00006 -0.05061 -0.05253 2.55488 D6 0.39667 0.00143 0.00736 0.00682 0.01391 0.41058 D7 3.11366 -0.00166 0.00017 0.01198 0.01146 3.12512 D8 -0.05983 -0.00147 0.00393 -0.00234 0.00140 -0.05843 D9 -2.39050 -0.00305 0.00710 -0.00220 0.00299 -2.38751 D10 -0.10076 -0.00086 0.00572 0.01844 0.02430 -0.07645 D11 3.00893 -0.00067 0.00949 0.00412 0.01425 3.02318 D12 0.67826 -0.00226 0.01266 0.00426 0.01584 0.69410 D13 0.99095 -0.00245 0.00308 -0.02350 -0.02003 0.97092 D14 3.02939 -0.00401 0.00738 -0.03787 -0.03141 2.99798 D15 -1.15034 -0.00150 0.00575 -0.03449 -0.02764 -1.17798 D16 3.13223 -0.00341 0.00041 -0.01250 -0.01242 3.11981 D17 -1.11251 -0.00497 0.00472 -0.02688 -0.02380 -1.13631 D18 0.99095 -0.00245 0.00308 -0.02350 -0.02003 0.97092 D19 -1.11251 -0.00497 0.00472 -0.02688 -0.02380 -1.13631 D20 0.92594 -0.00653 0.00902 -0.04125 -0.03518 0.89076 D21 3.02939 -0.00401 0.00738 -0.03787 -0.03141 2.99798 D22 -2.81869 0.00305 0.01303 0.01634 0.02925 -2.78944 D23 0.39667 0.00143 0.00736 0.00682 0.01392 0.41058 D24 1.41659 -0.00565 0.01084 -0.03893 -0.02898 1.38761 D25 -1.65124 -0.00727 0.00517 -0.04845 -0.04432 -1.69556 D26 -0.60795 -0.00847 0.00574 -0.04109 -0.03719 -0.64515 D27 2.60740 -0.01009 0.00006 -0.05061 -0.05253 2.55488 D28 1.15311 -0.00698 0.00535 -0.05346 -0.04768 1.10542 D29 -1.96060 -0.00698 0.00219 -0.04046 -0.03786 -1.99846 D30 -1.90117 -0.00205 -0.01326 0.01647 0.00413 -1.89704 D31 1.94101 0.00391 -0.00220 0.03776 0.03610 1.97711 D32 -1.90118 -0.00205 -0.01326 0.01647 0.00413 -1.89704 D33 1.94101 0.00391 -0.00220 0.03776 0.03610 1.97711 D34 0.67826 -0.00226 0.01266 0.00426 0.01584 0.69410 D35 3.00894 -0.00067 0.00949 0.00412 0.01425 3.02319 D36 -0.10075 -0.00086 0.00572 0.01844 0.02430 -0.07645 D37 -2.39050 -0.00305 0.00710 -0.00220 0.00299 -2.38751 D38 -0.05983 -0.00147 0.00393 -0.00234 0.00140 -0.05843 D39 3.11367 -0.00166 0.00017 0.01198 0.01146 3.12512 D40 1.15310 -0.00698 0.00535 -0.05346 -0.04768 1.10542 D41 -1.96060 -0.00698 0.00219 -0.04046 -0.03786 -1.99846 Item Value Threshold Converged? Maximum Force 0.096592 0.000450 NO RMS Force 0.021470 0.000300 NO Maximum Displacement 0.179672 0.001800 NO RMS Displacement 0.061208 0.001200 NO Predicted change in Energy=-5.323101D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325150 -0.007159 1.074605 2 1 0 -2.003444 0.163629 1.888216 3 6 0 -0.345815 1.125545 0.737681 4 1 0 0.495321 1.111313 1.441148 5 1 0 -0.909794 2.048305 0.893279 6 6 0 0.326174 1.151992 -0.705606 7 1 0 -0.514761 1.143149 -1.409402 8 1 0 0.873927 2.088514 -0.834689 9 6 0 -1.321026 -1.183885 0.457305 10 1 0 -0.535311 -1.253314 -0.446361 11 1 0 -1.900155 -2.055389 0.699115 12 6 0 1.325041 0.046617 -1.074447 13 1 0 2.000048 0.252344 -1.882690 14 6 0 1.341604 -1.147125 -0.490953 15 1 0 1.935793 -2.001141 -0.757370 16 1 0 0.557445 -1.255993 0.410170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072947 0.000000 3 C 1.534807 2.235341 0.000000 4 H 2.167821 2.709576 1.096621 0.000000 5 H 2.104835 2.395407 1.092598 1.775517 0.000000 6 C 2.690660 3.623796 1.592277 2.153791 2.210752 7 H 2.854860 3.748323 2.153791 3.024386 2.505533 8 H 3.587922 4.404391 2.210753 2.505533 2.483777 9 C 1.328819 2.080624 2.522521 3.087879 3.287284 10 H 2.118982 3.100547 2.663988 3.196303 3.582675 11 H 2.160294 2.519656 3.540593 4.039421 4.225969 12 C 3.412452 4.457564 2.690660 2.854861 3.587922 13 H 4.457564 5.500505 3.623796 3.748323 4.404391 14 C 3.295766 4.309045 3.085766 3.090267 4.146766 15 H 4.238614 5.215644 4.149347 4.073796 5.217281 16 H 2.354830 3.279954 2.568047 2.582811 3.647543 6 7 8 9 10 6 C 0.000000 7 H 1.096621 0.000000 8 H 1.092598 1.775517 0.000000 9 C 3.085766 3.090267 4.146765 0.000000 10 H 2.568046 2.582811 3.647543 1.199491 0.000000 11 H 4.149346 4.073795 5.217280 1.073956 1.954031 12 C 1.534807 2.167821 2.104835 3.295765 2.354830 13 H 2.235341 2.709576 2.395407 4.309044 3.279953 14 C 2.522521 3.087879 3.287284 2.826684 1.880445 15 H 3.540593 4.039421 4.225969 3.570744 2.600448 16 H 2.663988 3.196303 3.582675 1.880445 1.388440 11 12 13 14 15 11 H 0.000000 12 C 4.238613 0.000000 13 H 5.215643 1.072947 0.000000 14 C 3.570743 1.328819 2.080624 0.000000 15 H 4.103510 2.160294 2.519656 1.073956 0.000000 16 H 2.600446 2.118982 3.100547 1.199492 1.954031 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.703567 -0.016311 0.095226 2 1 0 2.727058 -0.204594 0.356436 3 6 0 0.695030 -1.135507 0.388291 4 1 0 0.425289 -1.123968 1.451157 5 1 0 1.229036 -2.065278 0.178212 6 6 0 -0.695029 -1.135507 -0.388291 7 1 0 -0.425288 -1.123969 -1.451157 8 1 0 -1.229035 -2.065278 -0.178212 9 6 0 1.356979 1.169089 -0.395147 10 1 0 0.192132 1.258249 -0.667104 11 1 0 1.981410 2.031969 -0.532643 12 6 0 -1.703566 -0.016312 -0.095226 13 1 0 -2.727057 -0.204596 -0.356436 14 6 0 -1.356981 1.169088 0.395147 15 1 0 -1.981412 2.031968 0.532644 16 1 0 -0.192133 1.258250 0.667103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0486814 3.0547071 2.1204846 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9343126885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list 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=4687201. SCF Done: E(RHF) = -231.613491558 A.U. after 11 cycles Convg = 0.4770D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006615523 -0.018614148 -0.011501398 2 1 0.002668515 0.003605091 0.004322212 3 6 0.009952993 0.000449364 -0.001685390 4 1 -0.009728680 0.000140040 0.002077980 5 1 0.009703008 0.000237198 -0.004461260 6 6 -0.009958921 0.000227331 0.001695007 7 1 0.009724236 0.000368979 -0.002070734 8 1 -0.009704561 -0.000059445 0.004463813 9 6 0.022136175 0.015584818 -0.053883001 10 1 -0.086138046 -0.007640535 0.042828687 11 1 -0.004636208 0.006104042 0.001461348 12 6 -0.006286793 -0.019046999 0.010964199 13 1 -0.002732065 0.003679776 -0.004218285 14 6 -0.022391452 0.013653303 0.054300090 15 1 0.004528589 0.006223193 -0.001285594 16 1 0.086247686 -0.004912008 -0.043007674 ------------------------------------------------------------------- Cartesian Forces: Max 0.086247686 RMS 0.024053882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070306895 RMS 0.012271463 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.81D-02 DEPred=-5.32D-02 R= 1.28D+00 SS= 1.41D+00 RLast= 4.83D-01 DXNew= 8.4853D-01 1.4478D+00 Trust test= 1.28D+00 RLast= 4.83D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.00910 0.01441 0.01541 0.02091 Eigenvalues --- 0.02935 0.03177 0.03381 0.03707 0.03765 Eigenvalues --- 0.04566 0.05284 0.05542 0.06593 0.10069 Eigenvalues --- 0.10082 0.11615 0.12295 0.12811 0.13369 Eigenvalues --- 0.15644 0.15804 0.15954 0.18062 0.18761 Eigenvalues --- 0.20048 0.22980 0.26882 0.27197 0.28017 Eigenvalues --- 0.29201 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37239 0.37627 0.50339 Eigenvalues --- 0.51786 0.61847 RFO step: Lambda=-3.20370714D-02 EMin= 5.00928328D-03 Quartic linear search produced a step of 0.74832. Iteration 1 RMS(Cart)= 0.04820318 RMS(Int)= 0.01400266 Iteration 2 RMS(Cart)= 0.01162334 RMS(Int)= 0.00300426 Iteration 3 RMS(Cart)= 0.00012338 RMS(Int)= 0.00299755 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00299755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02758 0.00216 0.00245 0.00706 0.00951 2.03709 R2 2.90036 -0.00491 -0.02337 -0.00233 -0.02474 2.87563 R3 2.51110 -0.01290 -0.08929 0.03497 -0.05446 2.45664 R4 2.07231 -0.00613 -0.02239 -0.00116 -0.02355 2.04876 R5 2.06471 -0.00544 -0.02427 0.00307 -0.02119 2.04352 R6 3.00897 -0.01674 -0.06167 -0.01459 -0.07535 2.93362 R7 2.07231 -0.00613 -0.02239 -0.00116 -0.02355 2.04876 R8 2.06471 -0.00544 -0.02427 0.00307 -0.02119 2.04352 R9 2.90036 -0.00491 -0.02337 -0.00233 -0.02474 2.87563 R10 2.26671 -0.07031 -0.15287 -0.13330 -0.28469 1.98202 R11 2.02948 -0.00212 -0.00749 -0.00181 -0.00930 2.02018 R12 3.55353 0.02446 0.00076 0.21890 0.21154 3.76507 R13 3.55353 0.02446 0.00076 0.21890 0.21154 3.76507 R14 2.62377 0.02121 0.01385 0.16492 0.19570 2.81947 R15 2.02758 0.00216 0.00245 0.00706 0.00951 2.03709 R16 2.51110 -0.01290 -0.08929 0.03497 -0.05446 2.45664 R17 2.02948 -0.00212 -0.00749 -0.00181 -0.00930 2.02018 R18 2.26671 -0.07031 -0.15287 -0.13330 -0.28469 1.98202 A1 2.04022 -0.00760 -0.04651 -0.00556 -0.05188 1.98834 A2 2.08884 0.00241 0.00655 0.01623 0.02306 2.11190 A3 2.15266 0.00523 0.04061 -0.01062 0.02936 2.18202 A4 1.91668 -0.00116 -0.01479 -0.00069 -0.01406 1.90262 A5 1.83658 0.00772 0.06616 -0.02021 0.04330 1.87988 A6 2.07205 -0.00808 -0.05087 0.02004 -0.03017 2.04188 A7 1.89181 -0.00289 -0.01926 -0.00459 -0.02213 1.86968 A8 1.83172 0.00811 0.06855 -0.01621 0.05286 1.88457 A9 1.91018 -0.00390 -0.05398 0.02070 -0.03188 1.87830 A10 1.83172 0.00811 0.06855 -0.01621 0.05286 1.88457 A11 1.91018 -0.00390 -0.05398 0.02070 -0.03188 1.87830 A12 2.07206 -0.00808 -0.05087 0.02004 -0.03017 2.04188 A13 1.89181 -0.00289 -0.01926 -0.00459 -0.02213 1.86968 A14 1.91668 -0.00116 -0.01479 -0.00069 -0.01406 1.90262 A15 1.83658 0.00772 0.06616 -0.02021 0.04330 1.87988 A16 1.98588 0.00357 0.00064 0.02371 0.02399 2.00987 A17 2.22981 -0.00479 -0.01622 -0.01280 -0.02786 2.20195 A18 1.61952 -0.00106 -0.02024 0.00680 -0.01330 1.60622 A19 2.06677 0.00120 0.01534 -0.01049 0.00389 2.07066 A20 2.10972 0.00483 0.02338 0.01674 0.04300 2.15271 A21 2.30286 0.00029 -0.00620 -0.00044 -0.00086 2.30200 A22 2.04022 -0.00760 -0.04651 -0.00556 -0.05188 1.98834 A23 2.15266 0.00523 0.04061 -0.01062 0.02936 2.18202 A24 2.08884 0.00241 0.00655 0.01623 0.02306 2.11190 A25 1.61952 -0.00106 -0.02024 0.00680 -0.01330 1.60622 A26 2.10972 0.00483 0.02338 0.01674 0.04300 2.15272 A27 2.22981 -0.00479 -0.01622 -0.01280 -0.02786 2.20195 A28 1.98588 0.00357 0.00064 0.02371 0.02399 2.00987 A29 2.06677 0.00120 0.01534 -0.01049 0.00389 2.07066 A30 2.30286 0.00029 -0.00620 -0.00044 -0.00086 2.30200 D1 1.38761 -0.00329 -0.02169 -0.01042 -0.03299 1.35461 D2 -0.64514 -0.00352 -0.02783 0.00615 -0.02325 -0.66840 D3 -2.78944 0.00074 0.02189 -0.01816 0.00432 -2.78512 D4 -1.69556 -0.00405 -0.03317 -0.01189 -0.04549 -1.74104 D5 2.55488 -0.00427 -0.03931 0.00467 -0.03574 2.51913 D6 0.41058 -0.00001 0.01041 -0.01964 -0.00817 0.40241 D7 3.12512 0.00092 0.00857 0.00655 0.01876 -3.13930 D8 -0.05843 0.00052 0.00105 0.01837 0.01969 -0.03874 D9 -2.38751 -0.00170 0.00224 -0.00402 -0.00743 -2.39494 D10 -0.07645 0.00138 0.01819 0.00733 0.02975 -0.04670 D11 3.02318 0.00098 0.01066 0.01916 0.03068 3.05386 D12 0.69410 -0.00124 0.01185 -0.00323 0.00356 0.69766 D13 0.97092 -0.00149 -0.01499 -0.00321 -0.01709 0.95382 D14 2.99798 -0.00243 -0.02351 -0.00728 -0.03125 2.96674 D15 -1.17798 -0.00120 -0.02069 -0.00241 -0.02092 -1.19890 D16 3.11981 -0.00178 -0.00929 -0.00400 -0.01327 3.10654 D17 -1.13631 -0.00272 -0.01781 -0.00807 -0.02742 -1.16373 D18 0.97092 -0.00149 -0.01499 -0.00321 -0.01709 0.95382 D19 -1.13631 -0.00272 -0.01781 -0.00807 -0.02742 -1.16373 D20 0.89076 -0.00365 -0.02633 -0.01215 -0.04157 0.84918 D21 2.99798 -0.00243 -0.02351 -0.00728 -0.03125 2.96674 D22 -2.78944 0.00074 0.02189 -0.01816 0.00432 -2.78512 D23 0.41058 -0.00001 0.01041 -0.01964 -0.00817 0.40241 D24 1.38761 -0.00329 -0.02169 -0.01042 -0.03299 1.35461 D25 -1.69556 -0.00405 -0.03317 -0.01189 -0.04549 -1.74104 D26 -0.64515 -0.00352 -0.02783 0.00615 -0.02325 -0.66840 D27 2.55488 -0.00427 -0.03931 0.00467 -0.03574 2.51913 D28 1.10542 -0.00534 -0.03568 -0.04606 -0.08179 1.02363 D29 -1.99846 -0.00482 -0.02833 -0.05652 -0.08176 -2.08022 D30 -1.89704 -0.00001 0.00309 0.03700 0.04351 -1.85353 D31 1.97711 0.00404 0.02701 0.03585 0.06329 2.04040 D32 -1.89704 -0.00001 0.00309 0.03700 0.04351 -1.85353 D33 1.97711 0.00404 0.02701 0.03585 0.06329 2.04040 D34 0.69410 -0.00124 0.01185 -0.00323 0.00356 0.69766 D35 3.02319 0.00098 0.01066 0.01915 0.03068 3.05386 D36 -0.07645 0.00138 0.01819 0.00733 0.02975 -0.04670 D37 -2.38751 -0.00170 0.00224 -0.00402 -0.00743 -2.39494 D38 -0.05843 0.00052 0.00105 0.01837 0.01969 -0.03874 D39 3.12512 0.00092 0.00857 0.00655 0.01876 -3.13930 D40 1.10542 -0.00534 -0.03568 -0.04606 -0.08179 1.02363 D41 -1.99846 -0.00482 -0.02833 -0.05652 -0.08176 -2.08022 Item Value Threshold Converged? Maximum Force 0.070307 0.000450 NO RMS Force 0.012271 0.000300 NO Maximum Displacement 0.203984 0.001800 NO RMS Displacement 0.054680 0.001200 NO Predicted change in Energy=-4.267693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290453 -0.024821 1.034538 2 1 0 -1.947917 0.176057 1.864859 3 6 0 -0.321998 1.107730 0.726250 4 1 0 0.487373 1.086438 1.447267 5 1 0 -0.850569 2.040364 0.868351 6 6 0 0.302674 1.133445 -0.694694 7 1 0 -0.506382 1.118601 -1.416226 8 1 0 0.814856 2.078833 -0.810013 9 6 0 -1.323233 -1.167620 0.415723 10 1 0 -0.643080 -1.265241 -0.376698 11 1 0 -1.942932 -2.002329 0.664854 12 6 0 1.290667 0.027216 -1.034910 13 1 0 1.944320 0.263130 -1.859001 14 6 0 1.343538 -1.132016 -0.448924 15 1 0 1.977646 -1.948341 -0.721599 16 1 0 0.665389 -1.264046 0.340223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077981 0.000000 3 C 1.521716 2.192729 0.000000 4 H 2.136799 2.633214 1.084159 0.000000 5 H 2.118043 2.381773 1.081382 1.742185 0.000000 6 C 2.621046 3.540207 1.552404 2.150423 2.143731 7 H 2.815747 3.705662 2.150423 3.031201 2.487450 8 H 3.501436 4.290503 2.143731 2.487450 2.364747 9 C 1.299998 2.072604 2.505218 3.069716 3.274056 10 H 1.987290 2.967240 2.636395 3.183577 3.538392 11 H 2.114931 2.487046 3.507658 4.007372 4.192616 12 C 3.308701 4.349625 2.621046 2.815747 3.501436 13 H 4.349625 5.387413 3.540207 3.705662 4.290502 14 C 3.219386 4.230641 3.028449 3.041397 4.075943 15 H 4.179045 5.158767 4.089523 4.016812 5.141645 16 H 2.417244 3.350788 2.597936 2.604229 3.673713 6 7 8 9 10 6 C 0.000000 7 H 1.084159 0.000000 8 H 1.081382 1.742185 0.000000 9 C 3.028449 3.041397 4.075943 0.000000 10 H 2.597935 2.604229 3.673713 1.048842 0.000000 11 H 4.089523 4.016812 5.141645 1.069033 1.821468 12 C 1.521716 2.136799 2.118043 3.219386 2.417244 13 H 2.192729 2.633214 2.381773 4.230640 3.350787 14 C 2.505218 3.069716 3.274056 2.803667 1.992390 15 H 3.507658 4.007373 4.192616 3.577546 2.730163 16 H 2.636395 3.183577 3.538393 1.992389 1.492001 11 12 13 14 15 11 H 0.000000 12 C 4.179045 0.000000 13 H 5.158767 1.077981 0.000000 14 C 3.577545 1.299998 2.072605 0.000000 15 H 4.158858 2.114931 2.487046 1.069033 0.000000 16 H 2.730162 1.987290 2.967240 1.048842 1.821468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.650764 -0.002348 0.108880 2 1 0 2.662104 -0.220775 0.411411 3 6 0 0.663110 -1.121895 0.403454 4 1 0 0.413056 -1.103824 1.458228 5 1 0 1.163418 -2.061037 0.210867 6 6 0 -0.663109 -1.121895 -0.403454 7 1 0 -0.413056 -1.103824 -1.458228 8 1 0 -1.163418 -2.061037 -0.210867 9 6 0 1.340708 1.148828 -0.409438 10 1 0 0.330898 1.263669 -0.668598 11 1 0 2.004082 1.974461 -0.554689 12 6 0 -1.650764 -0.002349 -0.108880 13 1 0 -2.662104 -0.220775 -0.411411 14 6 0 -1.340708 1.148828 0.409437 15 1 0 -2.004082 1.974460 0.554689 16 1 0 -0.330898 1.263669 0.668598 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1298940 3.1741095 2.2083141 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7646350872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list 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=4687201. SCF Done: E(RHF) = -231.651431303 A.U. after 12 cycles Convg = 0.2171D-08 -V/T = 2.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005149894 0.020814395 0.019237584 2 1 0.001478117 -0.001517056 0.000772188 3 6 0.000870807 -0.003045876 -0.004118869 4 1 0.000549103 -0.000203542 0.003152397 5 1 -0.000459894 0.003130212 0.000725593 6 6 -0.000816527 -0.003176846 0.004030112 7 1 -0.000546248 -0.000123121 -0.003157051 8 1 0.000405025 0.003157181 -0.000635927 9 6 -0.019772217 -0.007367683 -0.008164982 10 1 -0.021563543 -0.014210054 -0.017210169 11 1 -0.005656386 0.002014348 0.002205063 12 6 0.004781130 0.021440992 -0.018634904 13 1 -0.001451586 -0.001519984 -0.000815468 14 6 0.019899670 -0.007251201 0.007956536 15 1 0.005619803 0.002174782 -0.002145345 16 1 0.021812640 -0.014316548 0.016803242 ------------------------------------------------------------------- Cartesian Forces: Max 0.021812640 RMS 0.009997175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023746318 RMS 0.005512034 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.79D-02 DEPred=-4.27D-02 R= 8.89D-01 SS= 1.41D+00 RLast= 6.28D-01 DXNew= 1.4270D+00 1.8853D+00 Trust test= 8.89D-01 RLast= 6.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00519 0.00920 0.01496 0.01595 0.02142 Eigenvalues --- 0.02963 0.03244 0.03323 0.03686 0.03741 Eigenvalues --- 0.04663 0.05055 0.05295 0.06096 0.09865 Eigenvalues --- 0.09885 0.11539 0.12079 0.12694 0.13118 Eigenvalues --- 0.15903 0.15978 0.16084 0.18074 0.19199 Eigenvalues --- 0.21680 0.26778 0.26917 0.27771 0.28846 Eigenvalues --- 0.30600 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37263 0.37662 0.49753 Eigenvalues --- 0.51011 0.64867 RFO step: Lambda=-1.72318686D-02 EMin= 5.19237578D-03 Quartic linear search produced a step of 0.01713. Iteration 1 RMS(Cart)= 0.04489050 RMS(Int)= 0.00461238 Iteration 2 RMS(Cart)= 0.00445511 RMS(Int)= 0.00054414 Iteration 3 RMS(Cart)= 0.00001545 RMS(Int)= 0.00054392 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03709 -0.00059 0.00016 -0.00120 -0.00104 2.03605 R2 2.87563 0.00370 -0.00042 0.00336 0.00275 2.87837 R3 2.45664 0.02375 -0.00093 0.02902 0.02799 2.48463 R4 2.04876 0.00251 -0.00040 0.00514 0.00474 2.05350 R5 2.04352 0.00302 -0.00036 0.00594 0.00558 2.04909 R6 2.93362 0.00627 -0.00129 0.01445 0.01316 2.94678 R7 2.04876 0.00251 -0.00040 0.00514 0.00474 2.05350 R8 2.04352 0.00302 -0.00036 0.00594 0.00558 2.04909 R9 2.87563 0.00370 -0.00042 0.00336 0.00275 2.87837 R10 1.98202 0.01313 -0.00488 0.04076 0.03607 2.01809 R11 2.02018 0.00222 -0.00016 0.00223 0.00207 2.02225 R12 3.76507 0.01687 0.00362 0.23082 0.23445 3.99952 R13 3.76507 0.01687 0.00362 0.23082 0.23445 3.99952 R14 2.81947 0.01521 0.00335 0.17468 0.17831 2.99778 R15 2.03709 -0.00059 0.00016 -0.00120 -0.00104 2.03605 R16 2.45664 0.02375 -0.00093 0.02902 0.02799 2.48463 R17 2.02018 0.00222 -0.00016 0.00223 0.00207 2.02225 R18 1.98202 0.01313 -0.00488 0.04075 0.03607 2.01809 A1 1.98834 0.00258 -0.00089 -0.00058 -0.00140 1.98693 A2 2.11190 0.00115 0.00040 0.00390 0.00434 2.11624 A3 2.18202 -0.00370 0.00050 -0.00254 -0.00232 2.17970 A4 1.90262 -0.00127 -0.00024 -0.00835 -0.00912 1.89349 A5 1.87988 -0.00222 0.00074 0.00855 0.00955 1.88943 A6 2.04188 0.00465 -0.00052 0.01249 0.01180 2.05369 A7 1.86968 -0.00002 -0.00038 -0.01262 -0.01279 1.85689 A8 1.88457 -0.00021 0.00091 0.02532 0.02638 1.91095 A9 1.87830 -0.00124 -0.00055 -0.02813 -0.02872 1.84958 A10 1.88457 -0.00021 0.00091 0.02532 0.02638 1.91095 A11 1.87830 -0.00124 -0.00055 -0.02813 -0.02872 1.84958 A12 2.04188 0.00465 -0.00052 0.01249 0.01180 2.05369 A13 1.86968 -0.00002 -0.00038 -0.01262 -0.01279 1.85689 A14 1.90262 -0.00127 -0.00024 -0.00835 -0.00912 1.89349 A15 1.87988 -0.00222 0.00074 0.00855 0.00955 1.88943 A16 2.00987 0.00078 0.00041 0.02073 0.02130 2.03117 A17 2.20195 -0.00229 -0.00048 -0.01236 -0.01282 2.18913 A18 1.60622 -0.00067 -0.00023 -0.01475 -0.01473 1.59149 A19 2.07066 0.00155 0.00007 -0.00871 -0.00889 2.06177 A20 2.15271 0.00173 0.00074 0.02988 0.03135 2.18407 A21 2.30200 -0.00226 -0.00001 -0.00604 -0.00812 2.29388 A22 1.98834 0.00258 -0.00089 -0.00058 -0.00140 1.98693 A23 2.18202 -0.00370 0.00050 -0.00254 -0.00232 2.17970 A24 2.11190 0.00115 0.00040 0.00390 0.00434 2.11624 A25 1.60622 -0.00067 -0.00023 -0.01475 -0.01473 1.59149 A26 2.15272 0.00173 0.00074 0.02988 0.03135 2.18407 A27 2.20195 -0.00229 -0.00048 -0.01236 -0.01282 2.18913 A28 2.00987 0.00078 0.00041 0.02074 0.02130 2.03117 A29 2.07066 0.00155 0.00007 -0.00871 -0.00889 2.06177 A30 2.30200 -0.00226 -0.00001 -0.00604 -0.00812 2.29388 D1 1.35461 -0.00169 -0.00057 -0.02438 -0.02476 1.32985 D2 -0.66840 0.00020 -0.00040 -0.00973 -0.01001 -0.67840 D3 -2.78512 0.00041 0.00007 0.01194 0.01217 -2.77295 D4 -1.74104 -0.00251 -0.00078 -0.04380 -0.04428 -1.78533 D5 2.51913 -0.00062 -0.00061 -0.02915 -0.02953 2.48960 D6 0.40241 -0.00041 -0.00014 -0.00748 -0.00735 0.39506 D7 -3.13930 -0.00001 0.00032 0.02348 0.02506 -3.11424 D8 -0.03874 0.00136 0.00034 0.01357 0.01416 -0.02458 D9 -2.39494 0.00132 -0.00013 -0.00477 -0.00597 -2.40091 D10 -0.04670 0.00088 0.00051 0.04407 0.04579 -0.00091 D11 3.05386 0.00225 0.00053 0.03416 0.03489 3.08875 D12 0.69766 0.00221 0.00006 0.01581 0.01476 0.71242 D13 0.95382 -0.00138 -0.00029 -0.03336 -0.03341 0.92042 D14 2.96674 -0.00215 -0.00054 -0.04962 -0.05012 2.91661 D15 -1.19890 -0.00288 -0.00036 -0.05209 -0.05238 -1.25128 D16 3.10654 0.00011 -0.00023 -0.01463 -0.01443 3.09212 D17 -1.16373 -0.00066 -0.00047 -0.03089 -0.03115 -1.19488 D18 0.95382 -0.00138 -0.00029 -0.03336 -0.03341 0.92042 D19 -1.16373 -0.00066 -0.00047 -0.03089 -0.03115 -1.19488 D20 0.84918 -0.00142 -0.00071 -0.04715 -0.04787 0.80132 D21 2.96674 -0.00215 -0.00054 -0.04962 -0.05012 2.91661 D22 -2.78512 0.00041 0.00007 0.01194 0.01217 -2.77295 D23 0.40241 -0.00041 -0.00014 -0.00748 -0.00735 0.39506 D24 1.35461 -0.00169 -0.00057 -0.02438 -0.02476 1.32985 D25 -1.74104 -0.00251 -0.00078 -0.04380 -0.04428 -1.78533 D26 -0.66840 0.00020 -0.00040 -0.00973 -0.01001 -0.67840 D27 2.51913 -0.00062 -0.00061 -0.02915 -0.02953 2.48960 D28 1.02363 -0.00260 -0.00140 -0.11306 -0.11427 0.90936 D29 -2.08022 -0.00377 -0.00140 -0.10378 -0.10403 -2.18425 D30 -1.85353 0.00273 0.00075 0.07404 0.07514 -1.77840 D31 2.04040 0.00533 0.00108 0.08373 0.08463 2.12503 D32 -1.85353 0.00273 0.00075 0.07404 0.07514 -1.77840 D33 2.04040 0.00533 0.00108 0.08373 0.08463 2.12503 D34 0.69766 0.00221 0.00006 0.01581 0.01476 0.71242 D35 3.05386 0.00225 0.00053 0.03415 0.03489 3.08875 D36 -0.04670 0.00088 0.00051 0.04407 0.04579 -0.00091 D37 -2.39494 0.00132 -0.00013 -0.00477 -0.00597 -2.40091 D38 -0.03874 0.00136 0.00034 0.01357 0.01416 -0.02458 D39 -3.13930 -0.00001 0.00032 0.02348 0.02506 -3.11424 D40 1.02363 -0.00260 -0.00140 -0.11306 -0.11427 0.90936 D41 -2.08022 -0.00377 -0.00140 -0.10378 -0.10403 -2.18425 Item Value Threshold Converged? Maximum Force 0.023746 0.000450 NO RMS Force 0.005512 0.000300 NO Maximum Displacement 0.208913 0.001800 NO RMS Displacement 0.048100 0.001200 NO Predicted change in Energy=-1.096984D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310575 -0.015308 1.056731 2 1 0 -1.954517 0.208508 1.891058 3 6 0 -0.315816 1.091638 0.732434 4 1 0 0.483697 1.062785 1.467821 5 1 0 -0.815298 2.045492 0.860718 6 6 0 0.296772 1.117431 -0.701336 7 1 0 -0.502299 1.095612 -1.437445 8 1 0 0.779502 2.083125 -0.802246 9 6 0 -1.389510 -1.164756 0.423275 10 1 0 -0.696876 -1.314779 -0.375612 11 1 0 -2.053484 -1.966114 0.672562 12 6 0 1.310615 0.037709 -1.056817 13 1 0 1.950346 0.296425 -1.884262 14 6 0 1.409753 -1.127783 -0.456374 15 1 0 2.087547 -1.909998 -0.728244 16 1 0 0.720040 -1.312587 0.337738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077430 0.000000 3 C 1.523169 2.192640 0.000000 4 H 2.133235 2.617978 1.086668 0.000000 5 H 2.128524 2.394563 1.084332 1.738297 0.000000 6 C 2.637700 3.551753 1.559367 2.177882 2.130261 7 H 2.847519 3.738292 2.177882 3.068198 2.506351 8 H 3.496804 4.271175 2.130261 2.506351 2.304398 9 C 1.314812 2.087936 2.517879 3.092236 3.290406 10 H 2.029005 3.006636 2.676531 3.231843 3.582451 11 H 2.122532 2.494695 3.517516 4.030378 4.202557 12 C 3.367570 4.402297 2.637700 2.847519 3.496804 13 H 4.402297 5.432193 3.551753 3.738292 4.271175 14 C 3.305642 4.314443 3.052323 3.059197 4.093318 15 H 4.280563 5.261852 4.113338 4.028954 5.157248 16 H 2.514614 3.446707 2.647467 2.641086 3.729271 6 7 8 9 10 6 C 0.000000 7 H 1.086668 0.000000 8 H 1.084332 1.738296 0.000000 9 C 3.052323 3.059197 4.093318 0.000000 10 H 2.647466 2.641085 3.729271 1.067928 0.000000 11 H 4.113338 4.028954 5.157248 1.070130 1.833928 12 C 1.523169 2.133235 2.128524 3.305642 2.514613 13 H 2.192640 2.617978 2.394563 4.314443 3.446707 14 C 2.517879 3.092236 3.290406 2.934454 2.116453 15 H 3.517516 4.030379 4.202557 3.737821 2.869084 16 H 2.676531 3.231843 3.582451 2.116453 1.586356 11 12 13 14 15 11 H 0.000000 12 C 4.280562 0.000000 13 H 5.261852 1.077430 0.000000 14 C 3.737821 1.314812 2.087935 0.000000 15 H 4.371904 2.122532 2.494695 1.070130 0.000000 16 H 2.869083 2.029005 3.006636 1.067928 1.833928 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678493 -0.012897 -0.133391 2 1 0 -2.677293 -0.254196 -0.457473 3 6 0 -0.657397 -1.106383 -0.419209 4 1 0 -0.412464 -1.081044 -1.477610 5 1 0 -1.127598 -2.066292 -0.236826 6 6 0 0.657396 -1.106383 0.419209 7 1 0 0.412464 -1.081044 1.477610 8 1 0 1.127597 -2.066292 0.236826 9 6 0 -1.403936 1.144735 0.426285 10 1 0 -0.383795 1.312172 0.694142 11 1 0 -2.104957 1.936632 0.589526 12 6 0 1.678493 -0.012897 0.133391 13 1 0 2.677293 -0.254197 0.457473 14 6 0 1.403936 1.144735 -0.426285 15 1 0 2.104957 1.936632 -0.589526 16 1 0 0.383796 1.312172 -0.694141 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1278232 3.0174010 2.1520324 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4023410087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list 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=4687201. SCF Done: E(RHF) = -231.664560481 A.U. after 13 cycles Convg = 0.2414D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002717214 0.005095380 0.003570661 2 1 0.000279033 -0.002343911 0.000033777 3 6 -0.000678894 -0.002052780 -0.004993512 4 1 0.001729592 -0.000210110 -0.001137937 5 1 -0.001902072 0.000227616 0.002095435 6 6 0.000715852 -0.002182166 0.004933113 7 1 -0.001725378 -0.000272625 0.001131059 8 1 0.001897287 0.000320432 -0.002087624 9 6 -0.004051943 0.005110496 -0.005505347 10 1 -0.022853817 -0.008233269 -0.005736558 11 1 -0.004084384 0.002241004 0.002305782 12 6 0.002626998 0.005241797 -0.003423267 13 1 -0.000238088 -0.002346502 -0.000100655 14 6 0.003963472 0.005021337 0.005649884 15 1 0.004044072 0.002376751 -0.002239933 16 1 0.022995483 -0.007993450 0.005505125 ------------------------------------------------------------------- Cartesian Forces: Max 0.022995483 RMS 0.005832837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013077206 RMS 0.002567463 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.31D-02 DEPred=-1.10D-02 R= 1.20D+00 SS= 1.41D+00 RLast= 5.08D-01 DXNew= 2.4000D+00 1.5246D+00 Trust test= 1.20D+00 RLast= 5.08D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00517 0.00893 0.01479 0.01603 0.01821 Eigenvalues --- 0.02605 0.03167 0.03210 0.03598 0.03638 Eigenvalues --- 0.04143 0.04838 0.05266 0.05852 0.09989 Eigenvalues --- 0.10044 0.12059 0.12103 0.12736 0.12882 Eigenvalues --- 0.15985 0.16053 0.16149 0.18064 0.19303 Eigenvalues --- 0.21625 0.26736 0.27170 0.27864 0.29078 Eigenvalues --- 0.32296 0.37214 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37620 0.50147 Eigenvalues --- 0.51049 0.68353 RFO step: Lambda=-1.20955190D-02 EMin= 5.17251415D-03 Quartic linear search produced a step of 1.45869. Iteration 1 RMS(Cart)= 0.06698123 RMS(Int)= 0.04750897 Iteration 2 RMS(Cart)= 0.03031123 RMS(Int)= 0.00946430 Iteration 3 RMS(Cart)= 0.00778549 RMS(Int)= 0.00386662 Iteration 4 RMS(Cart)= 0.00002873 RMS(Int)= 0.00386652 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00386652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03605 -0.00063 -0.00152 -0.00153 -0.00305 2.03300 R2 2.87837 -0.00019 0.00400 -0.01369 -0.01142 2.86695 R3 2.48463 0.00146 0.04084 -0.04102 -0.00081 2.48382 R4 2.05350 0.00051 0.00692 -0.00515 0.00177 2.05527 R5 2.04909 0.00132 0.00813 -0.00148 0.00666 2.05575 R6 2.94678 -0.00122 0.01919 -0.03267 -0.01397 2.93281 R7 2.05350 0.00051 0.00692 -0.00515 0.00177 2.05527 R8 2.04909 0.00132 0.00813 -0.00148 0.00666 2.05575 R9 2.87837 -0.00019 0.00400 -0.01369 -0.01142 2.86695 R10 2.01809 -0.00052 0.05261 -0.05371 0.00107 2.01916 R11 2.02225 0.00139 0.00302 0.00109 0.00411 2.02637 R12 3.99952 0.01033 0.34198 0.14177 0.48385 4.48337 R13 3.99952 0.01033 0.34198 0.14177 0.48385 4.48337 R14 2.99778 0.01308 0.26009 0.14826 0.40977 3.40755 R15 2.03605 -0.00063 -0.00152 -0.00153 -0.00305 2.03300 R16 2.48463 0.00146 0.04083 -0.04102 -0.00081 2.48382 R17 2.02225 0.00139 0.00302 0.00109 0.00411 2.02637 R18 2.01809 -0.00052 0.05261 -0.05371 0.00107 2.01916 A1 1.98693 0.00276 -0.00205 0.01175 0.00962 1.99655 A2 2.11624 -0.00127 0.00633 -0.02403 -0.01776 2.09848 A3 2.17970 -0.00149 -0.00339 0.01231 0.00844 2.18814 A4 1.89349 0.00141 -0.01331 0.02317 0.00794 1.90143 A5 1.88943 -0.00278 0.01393 -0.02526 -0.01002 1.87941 A6 2.05369 0.00139 0.01722 -0.00648 0.01071 2.06440 A7 1.85689 0.00029 -0.01865 0.00919 -0.00908 1.84781 A8 1.91095 -0.00255 0.03848 -0.03693 0.00258 1.91353 A9 1.84958 0.00215 -0.04189 0.03805 -0.00503 1.84455 A10 1.91095 -0.00255 0.03848 -0.03693 0.00258 1.91353 A11 1.84958 0.00215 -0.04189 0.03805 -0.00503 1.84455 A12 2.05369 0.00139 0.01722 -0.00648 0.01071 2.06440 A13 1.85689 0.00029 -0.01865 0.00919 -0.00908 1.84781 A14 1.89349 0.00141 -0.01331 0.02317 0.00794 1.90143 A15 1.88943 -0.00278 0.01393 -0.02526 -0.01002 1.87941 A16 2.03117 0.00176 0.03107 0.02816 0.06128 2.09245 A17 2.18913 -0.00290 -0.01870 -0.03042 -0.04974 2.13939 A18 1.59149 -0.00058 -0.02148 -0.00342 -0.02287 1.56862 A19 2.06177 0.00117 -0.01297 0.00270 -0.01215 2.04962 A20 2.18407 0.00188 0.04574 0.03299 0.08493 2.26900 A21 2.29388 -0.00240 -0.01184 -0.02105 -0.04530 2.24858 A22 1.98693 0.00276 -0.00205 0.01175 0.00962 1.99655 A23 2.17970 -0.00149 -0.00339 0.01231 0.00844 2.18814 A24 2.11624 -0.00127 0.00633 -0.02403 -0.01776 2.09848 A25 1.59149 -0.00058 -0.02148 -0.00342 -0.02287 1.56862 A26 2.18407 0.00188 0.04574 0.03299 0.08493 2.26900 A27 2.18913 -0.00290 -0.01870 -0.03042 -0.04974 2.13939 A28 2.03117 0.00176 0.03107 0.02816 0.06128 2.09245 A29 2.06177 0.00117 -0.01297 0.00270 -0.01215 2.04962 A30 2.29388 -0.00240 -0.01184 -0.02105 -0.04530 2.24858 D1 1.32985 0.00032 -0.03611 0.03901 0.00409 1.33394 D2 -0.67840 0.00071 -0.01460 0.02935 0.01590 -0.66250 D3 -2.77295 -0.00086 0.01775 0.00366 0.02326 -2.74969 D4 -1.78533 0.00036 -0.06459 0.03794 -0.02518 -1.81050 D5 2.48960 0.00074 -0.04308 0.02829 -0.01336 2.47624 D6 0.39506 -0.00083 -0.01073 0.00259 -0.00600 0.38905 D7 -3.11424 0.00002 0.03656 0.01060 0.05661 -3.05762 D8 -0.02458 0.00102 0.02066 0.02098 0.04386 0.01928 D9 -2.40091 0.00114 -0.00871 0.00020 -0.01620 -2.41712 D10 -0.00091 0.00004 0.06680 0.01230 0.08788 0.08697 D11 3.08875 0.00104 0.05090 0.02268 0.07512 -3.11931 D12 0.71242 0.00116 0.02153 0.00190 0.01506 0.72748 D13 0.92042 -0.00086 -0.04873 -0.03325 -0.08067 0.83975 D14 2.91661 -0.00062 -0.07311 -0.02038 -0.09258 2.82403 D15 -1.25128 -0.00165 -0.07641 -0.02762 -0.10266 -1.35394 D16 3.09212 -0.00007 -0.02105 -0.03889 -0.05867 3.03344 D17 -1.19488 0.00017 -0.04543 -0.02601 -0.07058 -1.26546 D18 0.92042 -0.00086 -0.04873 -0.03325 -0.08067 0.83975 D19 -1.19488 0.00017 -0.04543 -0.02601 -0.07058 -1.26546 D20 0.80132 0.00041 -0.06982 -0.01314 -0.08249 0.71883 D21 2.91661 -0.00062 -0.07311 -0.02038 -0.09258 2.82403 D22 -2.77295 -0.00086 0.01775 0.00366 0.02326 -2.74969 D23 0.39506 -0.00083 -0.01073 0.00259 -0.00600 0.38905 D24 1.32985 0.00032 -0.03611 0.03901 0.00409 1.33394 D25 -1.78533 0.00036 -0.06459 0.03794 -0.02518 -1.81050 D26 -0.67840 0.00071 -0.01460 0.02935 0.01590 -0.66250 D27 2.48960 0.00074 -0.04308 0.02829 -0.01336 2.47624 D28 0.90936 -0.00187 -0.16669 -0.07329 -0.23687 0.67249 D29 -2.18425 -0.00266 -0.15175 -0.08177 -0.22343 -2.40768 D30 -1.77840 0.00062 0.10960 0.06408 0.17516 -1.60324 D31 2.12503 0.00397 0.12344 0.08624 0.20717 2.33220 D32 -1.77840 0.00062 0.10960 0.06408 0.17516 -1.60324 D33 2.12503 0.00397 0.12344 0.08624 0.20717 2.33220 D34 0.71242 0.00116 0.02153 0.00190 0.01506 0.72748 D35 3.08875 0.00104 0.05090 0.02268 0.07512 -3.11931 D36 -0.00091 0.00004 0.06680 0.01230 0.08788 0.08697 D37 -2.40091 0.00114 -0.00871 0.00020 -0.01620 -2.41712 D38 -0.02458 0.00102 0.02066 0.02098 0.04386 0.01928 D39 -3.11424 0.00002 0.03656 0.01060 0.05661 -3.05762 D40 0.90936 -0.00187 -0.16668 -0.07329 -0.23687 0.67249 D41 -2.18425 -0.00266 -0.15175 -0.08177 -0.22343 -2.40768 Item Value Threshold Converged? Maximum Force 0.013077 0.000450 NO RMS Force 0.002567 0.000300 NO Maximum Displacement 0.401731 0.001800 NO RMS Displacement 0.095671 0.001200 NO Predicted change in Energy=-9.689358D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339279 0.000277 1.068286 2 1 0 -1.970201 0.246733 1.904096 3 6 0 -0.302070 1.055645 0.733521 4 1 0 0.507634 0.997019 1.457276 5 1 0 -0.762741 2.030085 0.880749 6 6 0 0.283657 1.081249 -0.703453 7 1 0 -0.525081 1.029164 -1.428786 8 1 0 0.727218 2.067381 -0.822721 9 6 0 -1.503570 -1.135362 0.427248 10 1 0 -0.825956 -1.409785 -0.351988 11 1 0 -2.266070 -1.841875 0.690449 12 6 0 1.339040 0.054115 -1.067916 13 1 0 1.965358 0.335275 -1.896201 14 6 0 1.523281 -1.096300 -0.459479 15 1 0 2.297928 -1.781609 -0.742528 16 1 0 0.850753 -1.404614 0.311447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.517126 2.192543 0.000000 4 H 2.134454 2.627212 1.087602 0.000000 5 H 2.118416 2.384438 1.087854 1.735933 0.000000 6 C 2.634669 3.546210 1.551975 2.173939 2.122483 7 H 2.820797 3.716002 2.173939 3.065435 2.528296 8 H 3.481270 4.245746 2.122483 2.528296 2.263444 9 C 1.314381 2.075815 2.517522 3.106919 3.282460 10 H 2.066145 3.023783 2.744291 3.293115 3.654633 11 H 2.096480 2.433672 3.500682 4.042373 4.157919 12 C 3.426317 4.452081 2.634669 2.820797 3.481270 13 H 4.452081 5.471628 3.546209 3.716002 4.245746 14 C 3.425026 4.426583 3.063663 3.014544 4.098341 15 H 4.436603 5.416246 4.121738 3.970525 5.150897 16 H 2.709753 3.636104 2.749549 2.683001 3.837268 6 7 8 9 10 6 C 0.000000 7 H 1.087602 0.000000 8 H 1.087854 1.735933 0.000000 9 C 3.063663 3.014544 4.098341 0.000000 10 H 2.749549 2.683001 3.837268 1.068494 0.000000 11 H 4.121738 3.970525 5.150897 1.072307 1.829565 12 C 1.517126 2.134454 2.118416 3.425026 2.709753 13 H 2.192543 2.627212 2.384438 4.426584 3.636104 14 C 2.517522 3.106919 3.282460 3.154305 2.372497 15 H 3.500682 4.042373 4.157919 4.029566 3.170083 16 H 2.744291 3.293115 3.654634 2.372497 1.803198 11 12 13 14 15 11 H 0.000000 12 C 4.436603 0.000000 13 H 5.416246 1.075816 0.000000 14 C 4.029566 1.314381 2.075815 0.000000 15 H 4.784051 2.096480 2.433672 1.072307 0.000000 16 H 3.170083 2.066145 3.023783 1.068493 1.829565 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703791 -0.026645 -0.178908 2 1 0 -2.681683 -0.290489 -0.541528 3 6 0 -0.633792 -1.068042 -0.447732 4 1 0 -0.342152 -1.012678 -1.494040 5 1 0 -1.086550 -2.048465 -0.316550 6 6 0 0.633792 -1.068042 0.447732 7 1 0 0.342152 -1.012678 1.494040 8 1 0 1.086550 -2.048465 0.316551 9 6 0 -1.514133 1.116542 0.441374 10 1 0 -0.527781 1.407951 0.730977 11 1 0 -2.308904 1.812550 0.625100 12 6 0 1.703791 -0.026645 0.178908 13 1 0 2.681683 -0.290490 0.541527 14 6 0 1.514133 1.116542 -0.441374 15 1 0 2.308904 1.812550 -0.625100 16 1 0 0.527781 1.407951 -0.730977 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2626167 2.8051298 2.0936791 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6547032429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list 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=4687201. SCF Done: E(RHF) = -231.677737200 A.U. after 11 cycles Convg = 0.6574D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000722100 0.003358527 -0.003195057 2 1 -0.001218752 -0.000242739 -0.000462206 3 6 0.001072718 0.002166390 0.001333398 4 1 0.001476932 -0.000397926 -0.001632899 5 1 -0.001196873 -0.001675221 0.001709239 6 6 -0.001110672 0.002184495 -0.001271339 7 1 -0.001469365 -0.000470039 0.001620521 8 1 0.001225491 -0.001604669 -0.001756013 9 6 -0.001630517 -0.001985892 0.001464884 10 1 -0.011590201 -0.001319323 -0.006220288 11 1 -0.000568249 0.000066917 0.001140733 12 6 -0.000779796 0.003252947 0.003289358 13 1 0.001222907 -0.000234531 0.000455391 14 6 0.001664611 -0.001914532 -0.001520580 15 1 0.000566715 0.000109324 -0.001138208 16 1 0.011612950 -0.001293730 0.006183066 ------------------------------------------------------------------- Cartesian Forces: Max 0.011612950 RMS 0.003086920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007754052 RMS 0.001458363 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.32D-02 DEPred=-9.69D-03 R= 1.36D+00 SS= 1.41D+00 RLast= 1.06D+00 DXNew= 2.5641D+00 3.1922D+00 Trust test= 1.36D+00 RLast= 1.06D+00 DXMaxT set to 2.56D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00514 0.00851 0.01253 0.01568 0.01589 Eigenvalues --- 0.02455 0.02830 0.03170 0.03571 0.03595 Eigenvalues --- 0.04198 0.05011 0.05247 0.05794 0.10098 Eigenvalues --- 0.10169 0.11855 0.12178 0.12550 0.12811 Eigenvalues --- 0.16000 0.16100 0.16261 0.18261 0.19073 Eigenvalues --- 0.21995 0.26539 0.27516 0.27886 0.29616 Eigenvalues --- 0.32069 0.37216 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37267 0.37672 0.50640 Eigenvalues --- 0.50951 0.68141 RFO step: Lambda=-2.89473335D-03 EMin= 5.13913618D-03 Quartic linear search produced a step of 0.71559. Iteration 1 RMS(Cart)= 0.06731868 RMS(Int)= 0.03357765 Iteration 2 RMS(Cart)= 0.02552732 RMS(Int)= 0.00416722 Iteration 3 RMS(Cart)= 0.00026082 RMS(Int)= 0.00416209 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00416209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03300 0.00030 -0.00218 0.00230 0.00011 2.03311 R2 2.86695 0.00009 -0.00817 0.00251 -0.00854 2.85842 R3 2.48382 0.00182 -0.00058 0.00761 0.00646 2.49028 R4 2.05527 0.00003 0.00126 -0.00031 0.00095 2.05623 R5 2.05575 -0.00076 0.00476 -0.00512 -0.00035 2.05539 R6 2.93281 -0.00056 -0.01000 -0.00399 -0.01562 2.91718 R7 2.05527 0.00003 0.00126 -0.00031 0.00095 2.05623 R8 2.05575 -0.00076 0.00476 -0.00512 -0.00035 2.05539 R9 2.86695 0.00009 -0.00817 0.00251 -0.00854 2.85842 R10 2.01916 0.00092 0.00077 0.00971 0.01364 2.03280 R11 2.02637 0.00064 0.00294 0.00056 0.00350 2.02987 R12 4.48337 0.00322 0.34624 0.05001 0.39703 4.88039 R13 4.48337 0.00322 0.34624 0.05001 0.39702 4.88039 R14 3.40755 0.00775 0.29323 0.07172 0.36588 3.77343 R15 2.03300 0.00030 -0.00218 0.00230 0.00011 2.03311 R16 2.48382 0.00182 -0.00058 0.00760 0.00646 2.49028 R17 2.02637 0.00064 0.00294 0.00056 0.00350 2.02987 R18 2.01916 0.00092 0.00077 0.00971 0.01364 2.03280 A1 1.99655 -0.00014 0.00688 -0.01201 -0.00516 1.99140 A2 2.09848 -0.00187 -0.01271 -0.01303 -0.02570 2.07278 A3 2.18814 0.00200 0.00604 0.02506 0.03079 2.21893 A4 1.90143 0.00165 0.00568 0.01205 0.01605 1.91748 A5 1.87941 -0.00122 -0.00717 -0.00621 -0.01134 1.86807 A6 2.06440 -0.00157 0.00767 -0.02482 -0.01773 2.04667 A7 1.84781 0.00011 -0.00649 0.00919 0.00270 1.85051 A8 1.91353 -0.00094 0.00184 -0.00772 -0.00411 1.90942 A9 1.84455 0.00212 -0.00360 0.02125 0.01603 1.86059 A10 1.91353 -0.00094 0.00184 -0.00772 -0.00411 1.90942 A11 1.84455 0.00212 -0.00360 0.02125 0.01603 1.86059 A12 2.06440 -0.00157 0.00767 -0.02482 -0.01773 2.04667 A13 1.84781 0.00011 -0.00649 0.00919 0.00270 1.85051 A14 1.90143 0.00165 0.00568 0.01205 0.01605 1.91748 A15 1.87941 -0.00122 -0.00717 -0.00621 -0.01134 1.86807 A16 2.09245 0.00002 0.04385 -0.00622 0.04061 2.13306 A17 2.13939 -0.00007 -0.03560 0.00705 -0.03057 2.10881 A18 1.56862 -0.00146 -0.01637 -0.00096 -0.01518 1.55344 A19 2.04962 0.00010 -0.00869 0.00088 -0.00934 2.04028 A20 2.26900 0.00019 0.06078 0.00160 0.06974 2.33874 A21 2.24858 -0.00276 -0.03242 -0.01639 -0.05945 2.18912 A22 1.99655 -0.00014 0.00688 -0.01201 -0.00515 1.99140 A23 2.18814 0.00200 0.00604 0.02506 0.03079 2.21893 A24 2.09848 -0.00187 -0.01271 -0.01303 -0.02570 2.07278 A25 1.56862 -0.00146 -0.01637 -0.00096 -0.01518 1.55344 A26 2.26900 0.00019 0.06078 0.00160 0.06974 2.33874 A27 2.13939 -0.00007 -0.03560 0.00705 -0.03057 2.10881 A28 2.09245 0.00002 0.04385 -0.00622 0.04061 2.13306 A29 2.04962 0.00010 -0.00869 0.00088 -0.00934 2.04028 A30 2.24858 -0.00276 -0.03242 -0.01639 -0.05945 2.18912 D1 1.33394 0.00140 0.00293 0.07266 0.07702 1.41096 D2 -0.66250 0.00108 0.01138 0.05903 0.07177 -0.59073 D3 -2.74969 0.00031 0.01665 0.05264 0.07136 -2.67833 D4 -1.81050 0.00167 -0.01802 0.08239 0.06644 -1.74406 D5 2.47624 0.00135 -0.00956 0.06876 0.06119 2.53743 D6 0.38905 0.00058 -0.00430 0.06237 0.06078 0.44983 D7 -3.05762 -0.00081 0.04051 -0.05267 -0.00173 -3.05936 D8 0.01928 0.00027 0.03138 -0.02070 0.01280 0.03208 D9 -2.41712 0.00149 -0.01160 -0.02727 -0.04673 -2.46385 D10 0.08697 -0.00110 0.06289 -0.06293 0.00925 0.09623 D11 -3.11931 -0.00002 0.05376 -0.03096 0.02379 -3.09552 D12 0.72748 0.00121 0.01078 -0.03753 -0.03575 0.69173 D13 0.83975 -0.00031 -0.05773 -0.06378 -0.11977 0.71998 D14 2.82403 0.00046 -0.06625 -0.04582 -0.11030 2.71373 D15 -1.35394 -0.00046 -0.07347 -0.05310 -0.12395 -1.47789 D16 3.03344 -0.00015 -0.04198 -0.07446 -0.11559 2.91786 D17 -1.26546 0.00062 -0.05051 -0.05649 -0.10612 -1.37158 D18 0.83975 -0.00031 -0.05773 -0.06378 -0.11977 0.71998 D19 -1.26546 0.00062 -0.05051 -0.05649 -0.10612 -1.37158 D20 0.71883 0.00139 -0.05903 -0.03853 -0.09665 0.62218 D21 2.82403 0.00046 -0.06625 -0.04582 -0.11030 2.71373 D22 -2.74969 0.00031 0.01665 0.05263 0.07136 -2.67833 D23 0.38905 0.00058 -0.00430 0.06237 0.06078 0.44983 D24 1.33394 0.00140 0.00293 0.07266 0.07702 1.41096 D25 -1.81050 0.00167 -0.01802 0.08239 0.06644 -1.74406 D26 -0.66250 0.00108 0.01138 0.05903 0.07177 -0.59073 D27 2.47624 0.00135 -0.00956 0.06876 0.06119 2.53743 D28 0.67249 0.00099 -0.16950 0.03015 -0.13552 0.53697 D29 -2.40768 -0.00003 -0.15989 -0.00045 -0.14864 -2.55633 D30 -1.60324 0.00002 0.12534 0.02465 0.14986 -1.45338 D31 2.33220 0.00169 0.14825 0.01359 0.15740 2.48960 D32 -1.60324 0.00002 0.12534 0.02465 0.14986 -1.45338 D33 2.33220 0.00169 0.14825 0.01359 0.15740 2.48960 D34 0.72748 0.00121 0.01078 -0.03753 -0.03575 0.69173 D35 -3.11931 -0.00002 0.05376 -0.03096 0.02379 -3.09552 D36 0.08697 -0.00110 0.06289 -0.06293 0.00925 0.09622 D37 -2.41712 0.00149 -0.01160 -0.02727 -0.04673 -2.46385 D38 0.01928 0.00027 0.03138 -0.02070 0.01280 0.03208 D39 -3.05762 -0.00081 0.04051 -0.05267 -0.00173 -3.05936 D40 0.67249 0.00099 -0.16950 0.03015 -0.13552 0.53697 D41 -2.40768 -0.00003 -0.15989 -0.00045 -0.14864 -2.55633 Item Value Threshold Converged? Maximum Force 0.007754 0.000450 NO RMS Force 0.001458 0.000300 NO Maximum Displacement 0.284263 0.001800 NO RMS Displacement 0.083503 0.001200 NO Predicted change in Energy=-2.141619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362621 0.023933 1.053676 2 1 0 -2.006393 0.311234 1.866403 3 6 0 -0.280081 1.031891 0.737266 4 1 0 0.548857 0.914624 1.432311 5 1 0 -0.696606 2.017927 0.930291 6 6 0 0.262085 1.057231 -0.707879 7 1 0 -0.564854 0.945384 -1.406191 8 1 0 0.661293 2.055488 -0.872606 9 6 0 -1.588322 -1.120185 0.439963 10 1 0 -0.936828 -1.496936 -0.328655 11 1 0 -2.416496 -1.742801 0.723327 12 6 0 1.361970 0.077749 -1.052631 13 1 0 2.000428 0.399297 -1.856675 14 6 0 1.607753 -1.079291 -0.471735 15 1 0 2.446594 -1.679028 -0.772531 16 1 0 0.963123 -1.489116 0.285665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075876 0.000000 3 C 1.512609 2.185051 0.000000 4 H 2.142532 2.661169 1.088107 0.000000 5 H 2.105899 2.346199 1.087667 1.737953 0.000000 6 C 2.609684 3.511329 1.543707 2.164021 2.127352 7 H 2.745259 3.631811 2.164021 3.049326 2.574268 8 H 3.454563 4.202516 2.127352 2.574268 2.257374 9 C 1.317798 2.063607 2.536003 3.113316 3.298988 10 H 2.098852 3.038376 2.821784 3.335248 3.741244 11 H 2.083538 2.386183 3.501910 4.044488 4.140523 12 C 3.444245 4.463311 2.609684 2.745259 3.454563 13 H 4.463311 5.470255 3.511329 3.631811 4.202516 14 C 3.516690 4.523550 3.079398 2.953362 4.107129 15 H 4.554693 5.545648 4.130778 3.897405 5.142644 16 H 2.878931 3.815497 2.846923 2.695251 3.933140 6 7 8 9 10 6 C 0.000000 7 H 1.088107 0.000000 8 H 1.087667 1.737953 0.000000 9 C 3.079397 2.953362 4.107128 0.000000 10 H 2.846923 2.695250 3.933140 1.075713 0.000000 11 H 4.130778 3.897404 5.142644 1.074159 1.832084 12 C 1.512609 2.142532 2.105899 3.516690 2.878931 13 H 2.185051 2.661169 2.346199 4.523550 3.815497 14 C 2.536003 3.113316 3.298988 3.323817 2.582594 15 H 3.501910 4.044488 4.140523 4.250058 3.417269 16 H 2.821784 3.335248 3.741244 2.582594 1.996814 11 12 13 14 15 11 H 0.000000 12 C 4.554693 0.000000 13 H 5.545648 1.075876 0.000000 14 C 4.250058 1.317798 2.063607 0.000000 15 H 5.088349 2.083538 2.386183 1.074159 0.000000 16 H 3.417269 2.098852 3.038376 1.075713 1.832084 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.710210 -0.046847 -0.202211 2 1 0 -2.676014 -0.351313 -0.565572 3 6 0 -0.604326 -1.040705 -0.480154 4 1 0 -0.252874 -0.926133 -1.503547 5 1 0 -1.046142 -2.032991 -0.423699 6 6 0 0.604326 -1.040705 0.480154 7 1 0 0.252874 -0.926132 1.503547 8 1 0 1.046142 -2.032991 0.423699 9 6 0 -1.604972 1.103893 0.431282 10 1 0 -0.656563 1.497236 0.752158 11 1 0 -2.470050 1.715155 0.609653 12 6 0 1.710210 -0.046847 0.202211 13 1 0 2.676014 -0.351314 0.565571 14 6 0 1.604972 1.103893 -0.431282 15 1 0 2.470050 1.715155 -0.609653 16 1 0 0.656563 1.497236 -0.752158 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3492449 2.6718400 2.0479761 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4033383681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list 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=4687201. SCF Done: E(RHF) = -231.681670319 A.U. after 11 cycles Convg = 0.6565D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000912428 -0.002047544 -0.002580218 2 1 -0.001190659 0.000241452 -0.000200997 3 6 0.001090775 0.002590972 0.002887966 4 1 -0.000233927 -0.000665248 -0.000975683 5 1 -0.000291013 -0.001280196 0.000929279 6 6 -0.001136531 0.002652841 -0.002813184 7 1 0.000245739 -0.000688610 0.000956374 8 1 0.000313080 -0.001247910 -0.000965331 9 6 0.001593374 -0.001204753 0.001292552 10 1 -0.008227491 0.003238822 -0.001902134 11 1 0.001252353 -0.000928910 0.000200125 12 6 0.000948637 -0.002104021 0.002521010 13 1 0.001186305 0.000256360 0.000208085 14 6 -0.001572362 -0.001195050 -0.001326791 15 1 -0.001235995 -0.000944528 -0.000226834 16 1 0.008170142 0.003326321 0.001995783 ------------------------------------------------------------------- Cartesian Forces: Max 0.008227491 RMS 0.002267615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004126220 RMS 0.000980051 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -3.93D-03 DEPred=-2.14D-03 R= 1.84D+00 SS= 1.41D+00 RLast= 9.12D-01 DXNew= 4.3123D+00 2.7355D+00 Trust test= 1.84D+00 RLast= 9.12D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00450 0.00813 0.00964 0.01510 0.01574 Eigenvalues --- 0.02380 0.02637 0.03240 0.03558 0.03577 Eigenvalues --- 0.04388 0.05222 0.05257 0.05833 0.09938 Eigenvalues --- 0.10013 0.11554 0.11937 0.12319 0.12743 Eigenvalues --- 0.15995 0.16067 0.16145 0.18321 0.18834 Eigenvalues --- 0.21947 0.26824 0.27756 0.27859 0.30362 Eigenvalues --- 0.32118 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37274 0.37666 0.50572 Eigenvalues --- 0.51240 0.68548 RFO step: Lambda=-1.07219516D-03 EMin= 4.50182828D-03 Quartic linear search produced a step of 0.25803. Iteration 1 RMS(Cart)= 0.02985694 RMS(Int)= 0.00061171 Iteration 2 RMS(Cart)= 0.00041655 RMS(Int)= 0.00051078 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 0.00063 0.00003 0.00197 0.00200 2.03511 R2 2.85842 0.00107 -0.00220 0.00714 0.00446 2.86288 R3 2.49028 -0.00202 0.00167 -0.00380 -0.00218 2.48809 R4 2.05623 -0.00073 0.00025 -0.00233 -0.00208 2.05414 R5 2.05539 -0.00088 -0.00009 -0.00237 -0.00246 2.05293 R6 2.91718 0.00200 -0.00403 0.01245 0.00807 2.92525 R7 2.05623 -0.00073 0.00025 -0.00233 -0.00208 2.05414 R8 2.05539 -0.00088 -0.00009 -0.00237 -0.00246 2.05293 R9 2.85842 0.00107 -0.00220 0.00714 0.00446 2.86288 R10 2.03280 -0.00275 0.00352 -0.00878 -0.00476 2.02804 R11 2.02987 -0.00037 0.00090 -0.00160 -0.00070 2.02917 R12 4.88039 0.00110 0.10244 0.03530 0.13784 5.01823 R13 4.88039 0.00110 0.10244 0.03530 0.13784 5.01823 R14 3.77343 0.00413 0.09441 0.05786 0.15254 3.92597 R15 2.03311 0.00063 0.00003 0.00197 0.00200 2.03511 R16 2.49028 -0.00202 0.00167 -0.00380 -0.00218 2.48809 R17 2.02987 -0.00037 0.00090 -0.00160 -0.00070 2.02917 R18 2.03280 -0.00275 0.00352 -0.00878 -0.00476 2.02804 A1 1.99140 0.00012 -0.00133 0.00164 0.00048 1.99188 A2 2.07278 -0.00077 -0.00663 -0.00174 -0.00821 2.06457 A3 2.21893 0.00065 0.00794 0.00022 0.00779 2.22673 A4 1.91748 0.00032 0.00414 -0.00763 -0.00379 1.91369 A5 1.86807 -0.00034 -0.00293 0.00047 -0.00195 1.86611 A6 2.04667 -0.00118 -0.00457 -0.00256 -0.00750 2.03917 A7 1.85051 -0.00001 0.00070 0.00192 0.00257 1.85308 A8 1.90942 -0.00004 -0.00106 -0.00213 -0.00290 1.90652 A9 1.86059 0.00137 0.00414 0.01118 0.01514 1.87573 A10 1.90942 -0.00004 -0.00106 -0.00213 -0.00290 1.90652 A11 1.86059 0.00137 0.00414 0.01118 0.01514 1.87573 A12 2.04667 -0.00118 -0.00457 -0.00256 -0.00750 2.03917 A13 1.85051 -0.00001 0.00070 0.00192 0.00257 1.85308 A14 1.91748 0.00032 0.00414 -0.00763 -0.00379 1.91369 A15 1.86807 -0.00034 -0.00293 0.00047 -0.00195 1.86611 A16 2.13306 0.00046 0.01048 -0.00676 0.00406 2.13712 A17 2.10881 0.00005 -0.00789 0.00478 -0.00342 2.10539 A18 1.55344 -0.00030 -0.00392 -0.00163 -0.00553 1.54791 A19 2.04028 -0.00050 -0.00241 0.00257 -0.00005 2.04023 A20 2.33874 -0.00039 0.01799 -0.00714 0.01186 2.35060 A21 2.18912 -0.00057 -0.01534 0.00123 -0.01516 2.17396 A22 1.99140 0.00012 -0.00133 0.00164 0.00048 1.99188 A23 2.21893 0.00065 0.00794 0.00022 0.00779 2.22673 A24 2.07278 -0.00077 -0.00663 -0.00174 -0.00821 2.06457 A25 1.55344 -0.00030 -0.00392 -0.00163 -0.00553 1.54791 A26 2.33874 -0.00039 0.01799 -0.00714 0.01186 2.35060 A27 2.10881 0.00005 -0.00789 0.00478 -0.00342 2.10539 A28 2.13306 0.00046 0.01048 -0.00676 0.00406 2.13712 A29 2.04028 -0.00050 -0.00241 0.00257 -0.00005 2.04023 A30 2.18912 -0.00057 -0.01534 0.00123 -0.01516 2.17396 D1 1.41096 0.00050 0.01987 0.02233 0.04240 1.45336 D2 -0.59073 0.00053 0.01852 0.02366 0.04233 -0.54841 D3 -2.67833 -0.00024 0.01841 0.01045 0.02905 -2.64928 D4 -1.74406 0.00075 0.01714 0.03318 0.05074 -1.69333 D5 2.53743 0.00078 0.01579 0.03450 0.05066 2.58809 D6 0.44983 0.00001 0.01568 0.02130 0.03739 0.48721 D7 -3.05936 -0.00067 -0.00045 -0.03223 -0.03141 -3.09077 D8 0.03208 -0.00055 0.00330 -0.01767 -0.01421 0.01787 D9 -2.46385 0.00025 -0.01206 -0.00979 -0.02275 -2.48660 D10 0.09623 -0.00094 0.00239 -0.04354 -0.04012 0.05611 D11 -3.09552 -0.00081 0.00614 -0.02898 -0.02291 -3.11844 D12 0.69173 -0.00001 -0.00922 -0.02111 -0.03146 0.66027 D13 0.71998 -0.00015 -0.03090 -0.03240 -0.06295 0.65703 D14 2.71373 0.00053 -0.02846 -0.02538 -0.05344 2.66030 D15 -1.47789 0.00039 -0.03198 -0.01785 -0.04923 -1.52712 D16 2.91786 -0.00070 -0.02983 -0.04694 -0.07668 2.84118 D17 -1.37158 -0.00001 -0.02738 -0.03992 -0.06716 -1.43874 D18 0.71998 -0.00015 -0.03090 -0.03240 -0.06295 0.65703 D19 -1.37158 -0.00001 -0.02738 -0.03992 -0.06716 -1.43874 D20 0.62218 0.00067 -0.02494 -0.03290 -0.05764 0.56453 D21 2.71373 0.00053 -0.02846 -0.02538 -0.05344 2.66030 D22 -2.67833 -0.00024 0.01841 0.01045 0.02905 -2.64928 D23 0.44983 0.00001 0.01568 0.02130 0.03739 0.48721 D24 1.41096 0.00050 0.01987 0.02233 0.04240 1.45336 D25 -1.74406 0.00075 0.01714 0.03317 0.05073 -1.69333 D26 -0.59073 0.00053 0.01852 0.02366 0.04233 -0.54841 D27 2.53743 0.00078 0.01579 0.03450 0.05066 2.58809 D28 0.53697 0.00130 -0.03497 0.04166 0.00695 0.54392 D29 -2.55633 0.00117 -0.03835 0.02756 -0.00955 -2.56588 D30 -1.45338 -0.00148 0.03867 -0.01914 0.01935 -1.43403 D31 2.48960 -0.00080 0.04061 -0.01841 0.02161 2.51121 D32 -1.45338 -0.00148 0.03867 -0.01914 0.01935 -1.43403 D33 2.48960 -0.00080 0.04061 -0.01841 0.02161 2.51121 D34 0.69173 -0.00001 -0.00922 -0.02111 -0.03146 0.66027 D35 -3.09552 -0.00081 0.00614 -0.02898 -0.02291 -3.11844 D36 0.09622 -0.00094 0.00239 -0.04354 -0.04011 0.05611 D37 -2.46385 0.00025 -0.01206 -0.00979 -0.02275 -2.48660 D38 0.03208 -0.00055 0.00330 -0.01767 -0.01421 0.01787 D39 -3.05936 -0.00067 -0.00045 -0.03223 -0.03141 -3.09077 D40 0.53697 0.00130 -0.03497 0.04166 0.00695 0.54392 D41 -2.55633 0.00117 -0.03835 0.02756 -0.00955 -2.56588 Item Value Threshold Converged? Maximum Force 0.004126 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.086421 0.001800 NO RMS Displacement 0.029909 0.001200 NO Predicted change in Energy=-6.591155D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380159 0.034637 1.047041 2 1 0 -2.033827 0.337522 1.847517 3 6 0 -0.275563 1.025294 0.741106 4 1 0 0.555024 0.869190 1.424725 5 1 0 -0.667553 2.014102 0.961995 6 6 0 0.257681 1.050669 -0.711906 7 1 0 -0.570226 0.899651 -1.399906 8 1 0 0.632303 2.052063 -0.904413 9 6 0 -1.615612 -1.115142 0.450283 10 1 0 -0.980803 -1.503051 -0.323208 11 1 0 -2.448948 -1.724398 0.745884 12 6 0 1.379320 0.088563 -1.045690 13 1 0 2.027404 0.425510 -1.837041 14 6 0 1.634948 -1.073480 -0.481900 15 1 0 2.478715 -1.659426 -0.794546 16 1 0 1.007197 -1.494305 0.280058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076933 0.000000 3 C 1.514969 2.188303 0.000000 4 H 2.141042 2.676486 1.087005 0.000000 5 H 2.105546 2.337044 1.086366 1.737711 0.000000 6 C 2.609356 3.508595 1.547978 2.164842 2.141543 7 H 2.718785 3.606088 2.164842 3.040667 2.613436 8 H 3.453721 4.197740 2.141543 2.613436 2.274762 9 C 1.316643 2.058495 2.542002 3.098188 3.309506 10 H 2.097988 3.034571 2.832430 3.322885 3.757691 11 H 2.080195 2.374329 3.504916 4.026335 4.146861 12 C 3.463691 4.481317 2.609356 2.718785 3.453721 13 H 4.481317 5.484279 3.508595 3.606089 4.197740 14 C 3.557591 4.569138 3.090412 2.928382 4.113333 15 H 4.599152 5.597440 4.141496 3.875519 5.145799 16 H 2.936902 3.880766 2.864684 2.664739 3.946992 6 7 8 9 10 6 C 0.000000 7 H 1.087005 0.000000 8 H 1.086366 1.737711 0.000000 9 C 3.090412 2.928382 4.113333 0.000000 10 H 2.864684 2.664738 3.946992 1.073194 0.000000 11 H 4.141496 3.875519 5.145799 1.073789 1.829591 12 C 1.514969 2.141042 2.105546 3.557591 2.936902 13 H 2.188303 2.676486 2.337044 4.569138 3.880766 14 C 2.542002 3.098188 3.309506 3.381839 2.655535 15 H 3.504916 4.026335 4.146861 4.313856 3.494978 16 H 2.832430 3.322885 3.757691 2.655535 2.077534 11 12 13 14 15 11 H 0.000000 12 C 4.599152 0.000000 13 H 5.597440 1.076933 0.000000 14 C 4.313856 1.316643 2.058495 0.000000 15 H 5.163236 2.080195 2.374329 1.073789 0.000000 16 H 3.494978 2.097988 3.034571 1.073194 1.829591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.720119 -0.055518 0.201196 2 1 0 2.685060 -0.375479 0.556579 3 6 0 0.598615 -1.032036 0.490632 4 1 0 0.232333 -0.878454 1.502476 5 1 0 1.033834 -2.027277 0.474156 6 6 0 -0.598615 -1.032036 -0.490632 7 1 0 -0.232333 -0.878454 -1.502476 8 1 0 -1.033834 -2.027277 -0.474156 9 6 0 1.637048 1.100554 -0.423419 10 1 0 0.703304 1.504978 -0.764461 11 1 0 2.513988 1.698239 -0.587041 12 6 0 -1.720119 -0.055518 -0.201196 13 1 0 -2.685060 -0.375479 -0.556579 14 6 0 -1.637048 1.100554 0.423419 15 1 0 -2.513988 1.698239 0.587040 16 1 0 -0.703304 1.504978 0.764461 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3903166 2.6183679 2.0241790 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8661885693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list 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=4687201. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390499 trying DSYEV. SCF Done: E(RHF) = -231.682633926 A.U. after 12 cycles Convg = 0.8578D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000985084 -0.000545235 -0.000150932 2 1 0.000079126 0.000173090 -0.000015902 3 6 0.000474681 0.000919305 0.001059959 4 1 -0.000032035 -0.000361634 -0.000355398 5 1 0.000144525 -0.000355411 -0.000187993 6 6 -0.000490915 0.000940733 -0.001033431 7 1 0.000038431 -0.000371005 0.000344950 8 1 -0.000138252 -0.000363092 0.000177747 9 6 0.000761168 -0.000617158 0.000572258 10 1 -0.004898365 0.001784434 -0.002202318 11 1 0.000766482 -0.001006455 -0.000341845 12 6 0.000994470 -0.000532048 0.000135571 13 1 -0.000082133 0.000171158 0.000020806 14 6 -0.000750382 -0.000613788 -0.000589817 15 1 -0.000748713 -0.001029006 0.000312817 16 1 0.004866997 0.001806113 0.002253529 ------------------------------------------------------------------- Cartesian Forces: Max 0.004898365 RMS 0.001274670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002727605 RMS 0.000522529 Search for a local minimum. Step number 11 out of a maximum of 99 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 10 11 DE= -9.64D-04 DEPred=-6.59D-04 R= 1.46D+00 SS= 1.41D+00 RLast= 3.62D-01 DXNew= 4.6005D+00 1.0861D+00 Trust test= 1.46D+00 RLast= 3.62D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00344 0.00800 0.00960 0.01492 0.01568 Eigenvalues --- 0.02176 0.02652 0.03278 0.03362 0.03609 Eigenvalues --- 0.03861 0.05071 0.05245 0.06020 0.09883 Eigenvalues --- 0.10122 0.11414 0.11814 0.12202 0.12674 Eigenvalues --- 0.15957 0.16002 0.16215 0.18256 0.18413 Eigenvalues --- 0.21920 0.26934 0.27830 0.28034 0.30616 Eigenvalues --- 0.31920 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37267 0.37310 0.37632 0.50551 Eigenvalues --- 0.51207 0.68755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.18570521D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.77653 -0.77653 Iteration 1 RMS(Cart)= 0.02715355 RMS(Int)= 0.00036346 Iteration 2 RMS(Cart)= 0.00038254 RMS(Int)= 0.00014256 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014256 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03511 -0.00001 0.00155 -0.00094 0.00061 2.03572 R2 2.86288 0.00049 0.00346 0.00159 0.00509 2.86797 R3 2.48809 -0.00015 -0.00169 0.00116 -0.00048 2.48761 R4 2.05414 -0.00020 -0.00162 0.00013 -0.00149 2.05265 R5 2.05293 -0.00041 -0.00191 -0.00067 -0.00258 2.05035 R6 2.92525 0.00020 0.00627 -0.00091 0.00531 2.93056 R7 2.05414 -0.00020 -0.00162 0.00013 -0.00149 2.05265 R8 2.05293 -0.00041 -0.00191 -0.00067 -0.00258 2.05035 R9 2.86288 0.00049 0.00346 0.00159 0.00509 2.86797 R10 2.02804 -0.00095 -0.00370 0.00063 -0.00305 2.02500 R11 2.02917 -0.00012 -0.00054 0.00004 -0.00050 2.02867 R12 5.01823 0.00048 0.10704 0.01695 0.12385 5.14208 R13 5.01823 0.00048 0.10704 0.01695 0.12385 5.14208 R14 3.92597 0.00273 0.11845 0.03970 0.15840 4.08437 R15 2.03511 -0.00001 0.00155 -0.00094 0.00061 2.03572 R16 2.48809 -0.00015 -0.00169 0.00116 -0.00048 2.48761 R17 2.02917 -0.00012 -0.00054 0.00004 -0.00050 2.02867 R18 2.02804 -0.00095 -0.00370 0.00063 -0.00305 2.02500 A1 1.99188 -0.00013 0.00037 0.00082 0.00131 1.99319 A2 2.06457 0.00025 -0.00637 0.00686 0.00061 2.06518 A3 2.22673 -0.00012 0.00605 -0.00763 -0.00198 2.22474 A4 1.91369 0.00024 -0.00294 0.00003 -0.00297 1.91072 A5 1.86611 0.00006 -0.00152 0.00443 0.00308 1.86919 A6 2.03917 -0.00040 -0.00582 -0.00022 -0.00634 2.03283 A7 1.85308 0.00012 0.00199 0.00340 0.00536 1.85844 A8 1.90652 -0.00010 -0.00225 -0.00168 -0.00400 1.90252 A9 1.87573 0.00012 0.01176 -0.00553 0.00637 1.88211 A10 1.90652 -0.00010 -0.00225 -0.00168 -0.00400 1.90252 A11 1.87573 0.00012 0.01176 -0.00553 0.00637 1.88211 A12 2.03917 -0.00040 -0.00582 -0.00022 -0.00634 2.03283 A13 1.85308 0.00012 0.00199 0.00340 0.00536 1.85844 A14 1.91369 0.00024 -0.00294 0.00003 -0.00297 1.91072 A15 1.86611 0.00006 -0.00152 0.00443 0.00308 1.86919 A16 2.13712 0.00038 0.00315 -0.00490 -0.00212 2.13500 A17 2.10539 0.00029 -0.00266 0.00665 0.00409 2.10948 A18 1.54791 -0.00029 -0.00429 -0.00924 -0.01365 1.53426 A19 2.04023 -0.00067 -0.00004 -0.00173 -0.00167 2.03856 A20 2.35060 -0.00052 0.00921 -0.00656 0.00259 2.35319 A21 2.17396 -0.00067 -0.01177 -0.00264 -0.01443 2.15953 A22 1.99188 -0.00013 0.00037 0.00082 0.00131 1.99319 A23 2.22673 -0.00012 0.00605 -0.00763 -0.00198 2.22474 A24 2.06457 0.00025 -0.00637 0.00686 0.00061 2.06518 A25 1.54791 -0.00029 -0.00429 -0.00924 -0.01365 1.53426 A26 2.35060 -0.00052 0.00921 -0.00656 0.00259 2.35319 A27 2.10539 0.00029 -0.00266 0.00665 0.00409 2.10948 A28 2.13712 0.00038 0.00315 -0.00490 -0.00212 2.13500 A29 2.04023 -0.00067 -0.00004 -0.00173 -0.00167 2.03856 A30 2.17396 -0.00067 -0.01177 -0.00264 -0.01443 2.15953 D1 1.45336 0.00013 0.03292 -0.00830 0.02457 1.47793 D2 -0.54841 -0.00016 0.03287 -0.01467 0.01812 -0.53028 D3 -2.64928 -0.00011 0.02256 -0.01075 0.01165 -2.63763 D4 -1.69333 0.00017 0.03940 0.00362 0.04304 -1.65029 D5 2.58809 -0.00013 0.03934 -0.00275 0.03659 2.62468 D6 0.48721 -0.00007 0.02903 0.00117 0.03012 0.51733 D7 -3.09077 -0.00039 -0.02439 0.00289 -0.02164 -3.11241 D8 0.01787 -0.00030 -0.01103 0.00348 -0.00766 0.01022 D9 -2.48660 0.00048 -0.01767 0.01645 -0.00126 -2.48786 D10 0.05611 -0.00042 -0.03115 -0.00945 -0.04079 0.01532 D11 -3.11844 -0.00034 -0.01779 -0.00886 -0.02680 3.13795 D12 0.66027 0.00045 -0.02443 0.00412 -0.02040 0.63987 D13 0.65703 -0.00022 -0.04889 -0.01671 -0.06555 0.59148 D14 2.66030 -0.00006 -0.04150 -0.01650 -0.05791 2.60239 D15 -1.52712 -0.00015 -0.03823 -0.01512 -0.05321 -1.58033 D16 2.84118 -0.00029 -0.05954 -0.01829 -0.07788 2.76329 D17 -1.43874 -0.00013 -0.05215 -0.01808 -0.07024 -1.50898 D18 0.65703 -0.00022 -0.04889 -0.01671 -0.06555 0.59148 D19 -1.43874 -0.00013 -0.05215 -0.01808 -0.07024 -1.50898 D20 0.56453 0.00003 -0.04476 -0.01787 -0.06261 0.50193 D21 2.66030 -0.00006 -0.04150 -0.01650 -0.05791 2.60239 D22 -2.64928 -0.00011 0.02256 -0.01075 0.01165 -2.63763 D23 0.48721 -0.00007 0.02903 0.00117 0.03012 0.51733 D24 1.45336 0.00013 0.03292 -0.00830 0.02457 1.47793 D25 -1.69333 0.00017 0.03940 0.00362 0.04304 -1.65029 D26 -0.54841 -0.00016 0.03287 -0.01467 0.01812 -0.53029 D27 2.58809 -0.00013 0.03934 -0.00275 0.03659 2.62468 D28 0.54392 0.00088 0.00540 0.01928 0.02439 0.56831 D29 -2.56588 0.00078 -0.00741 0.01856 0.01083 -2.55504 D30 -1.43403 -0.00127 0.01503 -0.02855 -0.01351 -1.44754 D31 2.51121 -0.00089 0.01678 -0.02118 -0.00438 2.50683 D32 -1.43403 -0.00127 0.01503 -0.02855 -0.01351 -1.44754 D33 2.51121 -0.00089 0.01678 -0.02118 -0.00438 2.50683 D34 0.66027 0.00045 -0.02443 0.00412 -0.02040 0.63987 D35 -3.11844 -0.00034 -0.01779 -0.00886 -0.02680 3.13795 D36 0.05611 -0.00042 -0.03115 -0.00945 -0.04078 0.01532 D37 -2.48660 0.00048 -0.01767 0.01645 -0.00126 -2.48786 D38 0.01787 -0.00030 -0.01103 0.00348 -0.00766 0.01022 D39 -3.09077 -0.00039 -0.02439 0.00289 -0.02164 -3.11241 D40 0.54392 0.00088 0.00540 0.01928 0.02439 0.56831 D41 -2.56588 0.00078 -0.00741 0.01856 0.01083 -2.55504 Item Value Threshold Converged? Maximum Force 0.002728 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.094174 0.001800 NO RMS Displacement 0.027208 0.001200 NO Predicted change in Energy=-4.162837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397739 0.044902 1.043278 2 1 0 -2.048146 0.356696 1.843428 3 6 0 -0.269621 1.015175 0.744574 4 1 0 0.562980 0.819765 1.414241 5 1 0 -0.631663 2.009212 0.985492 6 6 0 0.251916 1.040551 -0.715663 7 1 0 -0.577315 0.849817 -1.390836 8 1 0 0.596498 2.047219 -0.928048 9 6 0 -1.642325 -1.105389 0.451769 10 1 0 -1.021753 -1.489670 -0.332774 11 1 0 -2.474498 -1.713296 0.752423 12 6 0 1.396718 0.099022 -1.041631 13 1 0 2.041386 0.444806 -1.832403 14 6 0 1.661486 -1.063224 -0.483101 15 1 0 2.504066 -1.647697 -0.800759 16 1 0 1.047910 -1.480490 0.290012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077257 0.000000 3 C 1.517664 2.191854 0.000000 4 H 2.140665 2.686375 1.086215 0.000000 5 H 2.109200 2.339505 1.084999 1.739477 0.000000 6 C 2.608937 3.508118 1.550786 2.163792 2.147776 7 H 2.691820 3.587056 2.163792 3.028140 2.644633 8 H 3.445632 4.187253 2.147776 2.644633 2.274084 9 C 1.316387 2.058907 2.542999 3.081548 3.317685 10 H 2.095184 3.032887 2.828539 3.301050 3.759278 11 H 2.082130 2.378431 3.508005 4.010072 4.160219 12 C 3.486943 4.500783 2.608937 2.691820 3.445632 13 H 4.500783 5.499433 3.508118 3.587057 4.187253 14 C 3.593972 4.603290 3.091295 2.890029 4.105503 15 H 4.635671 5.633112 4.143946 3.842188 5.137750 16 H 2.979166 3.920958 2.858471 2.605805 3.934803 6 7 8 9 10 6 C 0.000000 7 H 1.086215 0.000000 8 H 1.084999 1.739477 0.000000 9 C 3.091295 2.890029 4.105503 0.000000 10 H 2.858471 2.605805 3.934803 1.071583 0.000000 11 H 4.143946 3.842188 5.137750 1.073525 1.827055 12 C 1.517664 2.140665 2.109200 3.593972 2.979165 13 H 2.191854 2.686375 2.339505 4.603289 3.920958 14 C 2.542999 3.081548 3.317685 3.433791 2.721071 15 H 3.508005 4.010072 4.160219 4.365258 3.560250 16 H 2.828539 3.301050 3.759278 2.721071 2.161354 11 12 13 14 15 11 H 0.000000 12 C 4.635671 0.000000 13 H 5.633111 1.077257 0.000000 14 C 4.365258 1.316387 2.058907 0.000000 15 H 5.215628 2.082130 2.378431 1.073525 0.000000 16 H 3.560250 2.095184 3.032887 1.071583 1.827055 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.731594 -0.063654 0.203164 2 1 0 2.690469 -0.392489 0.567731 3 6 0 0.591310 -1.019689 0.501584 4 1 0 0.208589 -0.826589 1.499633 5 1 0 1.010672 -2.020180 0.520968 6 6 0 -0.591310 -1.019689 -0.501584 7 1 0 -0.208589 -0.826589 -1.499633 8 1 0 -1.010672 -2.020180 -0.520968 9 6 0 1.664191 1.092777 -0.422137 10 1 0 0.740017 1.493606 -0.787551 11 1 0 2.543947 1.689050 -0.573611 12 6 0 -1.731594 -0.063654 -0.203164 13 1 0 -2.690469 -0.392489 -0.567731 14 6 0 -1.664191 1.092776 0.422137 15 1 0 -2.543947 1.689050 0.573611 16 1 0 -0.740017 1.493606 0.787551 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4448281 2.5698570 2.0087990 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5000885073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list 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=4687201. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390499 trying DSYEV. SCF Done: E(RHF) = -231.683207898 A.U. after 10 cycles Convg = 0.5828D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262835 -0.000227652 0.001564038 2 1 0.000500130 -0.000038109 0.000065669 3 6 -0.000446324 -0.000452944 -0.000566135 4 1 -0.000207556 0.000102177 0.000385915 5 1 0.000131198 0.000249338 -0.000124472 6 6 0.000454297 -0.000461047 0.000553099 7 1 0.000205646 0.000116746 -0.000382793 8 1 -0.000135496 0.000243361 0.000131498 9 6 0.000167876 0.000498216 -0.000016879 10 1 -0.002506056 0.000426573 -0.002279768 11 1 0.000233820 -0.000552944 -0.000495524 12 6 -0.000259213 -0.000187520 -0.001569951 13 1 -0.000499405 -0.000044940 -0.000066854 14 6 -0.000176532 0.000494518 0.000031044 15 1 -0.000224014 -0.000570841 0.000479491 16 1 0.002498793 0.000405071 0.002291623 ------------------------------------------------------------------- Cartesian Forces: Max 0.002506056 RMS 0.000826323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001839865 RMS 0.000414858 Search for a local minimum. Step number 12 out of a maximum of 99 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 11 12 DE= -5.74D-04 DEPred=-4.16D-04 R= 1.38D+00 SS= 1.41D+00 RLast= 3.37D-01 DXNew= 4.6005D+00 1.0122D+00 Trust test= 1.38D+00 RLast= 3.37D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00311 0.00786 0.00954 0.01396 0.01571 Eigenvalues --- 0.01957 0.02711 0.02920 0.03320 0.03681 Eigenvalues --- 0.03777 0.04954 0.05252 0.06217 0.09820 Eigenvalues --- 0.10089 0.11238 0.11781 0.12174 0.12592 Eigenvalues --- 0.15750 0.16001 0.16223 0.17798 0.18179 Eigenvalues --- 0.21932 0.27365 0.27888 0.28001 0.30920 Eigenvalues --- 0.32381 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.37333 0.37676 0.50553 Eigenvalues --- 0.51127 0.68838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-7.63549645D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60706 -0.60168 -0.00538 Iteration 1 RMS(Cart)= 0.02212531 RMS(Int)= 0.00030651 Iteration 2 RMS(Cart)= 0.00028376 RMS(Int)= 0.00017788 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017788 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03572 -0.00026 0.00038 -0.00070 -0.00031 2.03541 R2 2.86797 -0.00033 0.00312 -0.00006 0.00318 2.87115 R3 2.48761 0.00028 -0.00030 -0.00041 -0.00055 2.48706 R4 2.05265 0.00006 -0.00092 -0.00014 -0.00106 2.05159 R5 2.05035 0.00016 -0.00158 0.00030 -0.00128 2.04907 R6 2.93056 0.00012 0.00326 0.00455 0.00765 2.93821 R7 2.05265 0.00006 -0.00092 -0.00014 -0.00106 2.05159 R8 2.05035 0.00016 -0.00158 0.00030 -0.00128 2.04907 R9 2.86797 -0.00033 0.00312 -0.00006 0.00318 2.87115 R10 2.02500 0.00035 -0.00187 0.00122 -0.00065 2.02435 R11 2.02867 -0.00001 -0.00031 -0.00004 -0.00035 2.02832 R12 5.14208 -0.00001 0.07592 0.03241 0.10816 5.25024 R13 5.14208 -0.00001 0.07592 0.03241 0.10816 5.25024 R14 4.08437 0.00184 0.09698 0.05961 0.15675 4.24111 R15 2.03572 -0.00026 0.00038 -0.00070 -0.00031 2.03541 R16 2.48761 0.00028 -0.00030 -0.00041 -0.00055 2.48706 R17 2.02867 -0.00001 -0.00031 -0.00004 -0.00035 2.02832 R18 2.02500 0.00035 -0.00187 0.00122 -0.00065 2.02435 A1 1.99319 -0.00009 0.00080 0.00148 0.00229 1.99547 A2 2.06518 0.00041 0.00033 0.00288 0.00322 2.06840 A3 2.22474 -0.00032 -0.00116 -0.00428 -0.00555 2.21919 A4 1.91072 0.00000 -0.00182 -0.00285 -0.00460 1.90613 A5 1.86919 0.00002 0.00186 -0.00079 0.00112 1.87031 A6 2.03283 -0.00009 -0.00389 0.00279 -0.00137 2.03146 A7 1.85844 -0.00010 0.00327 -0.00276 0.00048 1.85892 A8 1.90252 0.00018 -0.00244 0.00276 0.00020 1.90272 A9 1.88211 -0.00001 0.00395 0.00031 0.00450 1.88661 A10 1.90252 0.00018 -0.00244 0.00276 0.00020 1.90272 A11 1.88211 -0.00001 0.00395 0.00031 0.00450 1.88661 A12 2.03283 -0.00009 -0.00389 0.00279 -0.00137 2.03146 A13 1.85844 -0.00010 0.00327 -0.00276 0.00048 1.85892 A14 1.91072 0.00000 -0.00182 -0.00285 -0.00460 1.90613 A15 1.86919 0.00002 0.00186 -0.00079 0.00112 1.87031 A16 2.13500 0.00041 -0.00127 -0.00138 -0.00289 2.13211 A17 2.10948 0.00015 0.00246 0.00312 0.00552 2.11500 A18 1.53426 -0.00035 -0.00832 -0.01470 -0.02307 1.51119 A19 2.03856 -0.00056 -0.00101 -0.00183 -0.00260 2.03596 A20 2.35319 -0.00033 0.00164 -0.00204 -0.00056 2.35264 A21 2.15953 -0.00089 -0.00884 -0.00837 -0.01738 2.14215 A22 1.99319 -0.00009 0.00080 0.00148 0.00229 1.99547 A23 2.22474 -0.00032 -0.00116 -0.00428 -0.00555 2.21919 A24 2.06518 0.00041 0.00033 0.00288 0.00322 2.06840 A25 1.53426 -0.00035 -0.00832 -0.01470 -0.02307 1.51119 A26 2.35319 -0.00033 0.00164 -0.00204 -0.00056 2.35264 A27 2.10948 0.00015 0.00246 0.00312 0.00552 2.11500 A28 2.13500 0.00041 -0.00127 -0.00138 -0.00289 2.13211 A29 2.03856 -0.00056 -0.00101 -0.00183 -0.00260 2.03596 A30 2.15953 -0.00089 -0.00884 -0.00837 -0.01738 2.14215 D1 1.47793 -0.00026 0.01514 -0.01625 -0.00123 1.47670 D2 -0.53028 -0.00015 0.01123 -0.01114 -0.00007 -0.53036 D3 -2.63763 -0.00009 0.00723 -0.01277 -0.00586 -2.64349 D4 -1.65029 -0.00054 0.02640 -0.02394 0.00240 -1.64789 D5 2.62468 -0.00043 0.02249 -0.01883 0.00356 2.62824 D6 0.51733 -0.00037 0.01849 -0.02046 -0.00223 0.51510 D7 -3.11241 -0.00024 -0.01331 0.00417 -0.00935 -3.12176 D8 0.01022 -0.00014 -0.00473 -0.00186 -0.00676 0.00346 D9 -2.48786 0.00054 -0.00089 0.01258 0.01149 -2.47637 D10 0.01532 0.00005 -0.02498 0.01213 -0.01312 0.00220 D11 3.13795 0.00015 -0.01639 0.00610 -0.01053 3.12742 D12 0.63987 0.00083 -0.01256 0.02054 0.00772 0.64759 D13 0.59148 -0.00018 -0.04013 0.00223 -0.03792 0.55356 D14 2.60239 -0.00021 -0.03544 0.00057 -0.03485 2.56754 D15 -1.58033 -0.00026 -0.03257 0.00164 -0.03085 -1.61119 D16 2.76329 -0.00010 -0.04769 0.00281 -0.04499 2.71831 D17 -1.50898 -0.00013 -0.04300 0.00116 -0.04192 -1.55090 D18 0.59148 -0.00018 -0.04013 0.00223 -0.03792 0.55356 D19 -1.50898 -0.00013 -0.04300 0.00116 -0.04192 -1.55090 D20 0.50193 -0.00017 -0.03832 -0.00050 -0.03885 0.46308 D21 2.60239 -0.00021 -0.03544 0.00057 -0.03485 2.56754 D22 -2.63763 -0.00009 0.00723 -0.01277 -0.00586 -2.64349 D23 0.51733 -0.00037 0.01849 -0.02046 -0.00223 0.51510 D24 1.47793 -0.00026 0.01514 -0.01625 -0.00123 1.47670 D25 -1.65029 -0.00054 0.02640 -0.02394 0.00240 -1.64789 D26 -0.53029 -0.00015 0.01123 -0.01114 -0.00007 -0.53036 D27 2.62468 -0.00043 0.02249 -0.01883 0.00356 2.62824 D28 0.56831 0.00037 0.01484 0.00513 0.01954 0.58784 D29 -2.55504 0.00026 0.00652 0.01088 0.01697 -2.53807 D30 -1.44754 -0.00109 -0.00810 -0.03020 -0.03829 -1.48583 D31 2.50683 -0.00058 -0.00254 -0.01398 -0.01670 2.49013 D32 -1.44754 -0.00109 -0.00810 -0.03020 -0.03829 -1.48583 D33 2.50683 -0.00058 -0.00254 -0.01398 -0.01670 2.49013 D34 0.63987 0.00083 -0.01256 0.02054 0.00772 0.64759 D35 3.13795 0.00015 -0.01639 0.00610 -0.01053 3.12742 D36 0.01532 0.00005 -0.02498 0.01213 -0.01312 0.00220 D37 -2.48786 0.00054 -0.00089 0.01258 0.01149 -2.47637 D38 0.01022 -0.00014 -0.00473 -0.00186 -0.00676 0.00346 D39 -3.11241 -0.00024 -0.01331 0.00417 -0.00935 -3.12176 D40 0.56831 0.00037 0.01484 0.00513 0.01954 0.58784 D41 -2.55504 0.00026 0.00652 0.01088 0.01697 -2.53807 Item Value Threshold Converged? Maximum Force 0.001840 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.069917 0.001800 NO RMS Displacement 0.022197 0.001200 NO Predicted change in Energy=-2.751553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406844 0.047827 1.047671 2 1 0 -2.046193 0.359056 1.856681 3 6 0 -0.265530 1.004910 0.747991 4 1 0 0.566649 0.787085 1.410320 5 1 0 -0.608750 2.001624 1.001982 6 6 0 0.248004 1.030318 -0.719372 7 1 0 -0.580412 0.816979 -1.387850 8 1 0 0.573717 2.039706 -0.944754 9 6 0 -1.666509 -1.092972 0.444962 10 1 0 -1.058751 -1.467075 -0.353930 11 1 0 -2.496743 -1.703556 0.744889 12 6 0 1.405770 0.102229 -1.045937 13 1 0 2.039389 0.447509 -1.845585 14 6 0 1.685452 -1.050586 -0.475936 15 1 0 2.526139 -1.637790 -0.792945 16 1 0 1.084514 -1.457864 0.311812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077092 0.000000 3 C 1.519348 2.194786 0.000000 4 H 2.138385 2.685031 1.085656 0.000000 5 H 2.111011 2.344095 1.084320 1.738795 0.000000 6 C 2.612710 3.514254 1.554836 2.167091 2.154187 7 H 2.684464 3.589595 2.167091 3.024300 2.667486 8 H 3.443830 4.187667 2.154187 2.667486 2.278039 9 C 1.316095 2.060461 2.540803 3.074658 3.317476 10 H 2.092984 3.032589 2.820309 3.291768 3.751382 11 H 2.084922 2.386094 3.509147 4.003806 4.166410 12 C 3.506702 4.517434 2.612710 2.684464 3.443830 13 H 4.517433 5.514217 3.514254 3.589595 4.187667 14 C 3.618036 4.620971 3.086971 2.861244 4.094336 15 H 4.658061 5.649260 4.141469 3.817591 5.127829 16 H 3.002575 3.935625 2.842205 2.552391 3.912996 6 7 8 9 10 6 C 0.000000 7 H 1.085656 0.000000 8 H 1.084320 1.738795 0.000000 9 C 3.086971 2.861244 4.094337 0.000000 10 H 2.842205 2.552392 3.912996 1.071238 0.000000 11 H 4.141469 3.817591 5.127829 1.073340 1.825143 12 C 1.519348 2.138385 2.111011 3.618036 3.002575 13 H 2.194786 2.685031 2.344095 4.620970 3.935625 14 C 2.540803 3.074659 3.317476 3.476419 2.778309 15 H 3.509147 4.003806 4.166410 4.405399 3.615704 16 H 2.820309 3.291769 3.751382 2.778309 2.244300 11 12 13 14 15 11 H 0.000000 12 C 4.658061 0.000000 13 H 5.649260 1.077092 0.000000 14 C 4.405399 1.316095 2.060461 0.000000 15 H 5.253438 2.084922 2.386094 1.073340 0.000000 16 H 3.615705 2.092984 3.032589 1.071238 1.825143 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.740457 -0.065558 0.212249 2 1 0 2.692047 -0.393858 0.595423 3 6 0 0.586749 -1.008276 0.510004 4 1 0 0.195440 -0.792664 1.499467 5 1 0 0.996088 -2.011467 0.552425 6 6 0 -0.586749 -1.008276 -0.510004 7 1 0 -0.195440 -0.792664 -1.499467 8 1 0 -0.996088 -2.011467 -0.552425 9 6 0 1.684004 1.081409 -0.430702 10 1 0 0.765784 1.472155 -0.820241 11 1 0 2.562598 1.680387 -0.576838 12 6 0 -1.740457 -0.065558 -0.212249 13 1 0 -2.692047 -0.393858 -0.595423 14 6 0 -1.684004 1.081409 0.430702 15 1 0 -2.562598 1.680387 0.576838 16 1 0 -0.765784 1.472154 0.820241 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4917828 2.5295323 2.0015558 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2296194917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list 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=4687201. SCF Done: E(RHF) = -231.683636314 A.U. after 10 cycles Convg = 0.6046D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000999165 0.000079801 0.001130067 2 1 0.000663586 -0.000144621 0.000276357 3 6 -0.000743282 -0.001070607 -0.001740881 4 1 0.000157804 0.000360296 0.000469368 5 1 0.000138800 0.000681102 -0.000410553 6 6 0.000762282 -0.001106679 0.001709828 7 1 -0.000164183 0.000370723 -0.000458943 8 1 -0.000150563 0.000666593 0.000429773 9 6 0.000270530 0.000373757 -0.000298374 10 1 -0.001408145 -0.000098875 -0.002236763 11 1 -0.000126213 -0.000136172 -0.000351699 12 6 -0.001000679 0.000094535 -0.001127577 13 1 -0.000661026 -0.000148238 -0.000280529 14 6 -0.000276952 0.000360319 0.000308849 15 1 0.000128654 -0.000143924 0.000347699 16 1 0.001410225 -0.000138010 0.002233376 ------------------------------------------------------------------- Cartesian Forces: Max 0.002236763 RMS 0.000817294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001581059 RMS 0.000480146 Search for a local minimum. Step number 13 out of a maximum of 99 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 11 12 13 DE= -4.28D-04 DEPred=-2.75D-04 R= 1.56D+00 SS= 1.41D+00 RLast= 2.64D-01 DXNew= 4.6005D+00 7.9069D-01 Trust test= 1.56D+00 RLast= 2.64D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00263 0.00778 0.00779 0.01196 0.01575 Eigenvalues --- 0.01761 0.02780 0.02856 0.03341 0.03782 Eigenvalues --- 0.03841 0.04915 0.05248 0.06249 0.09815 Eigenvalues --- 0.10161 0.11033 0.11993 0.12216 0.12542 Eigenvalues --- 0.15645 0.16001 0.16217 0.17240 0.18194 Eigenvalues --- 0.22184 0.27622 0.27904 0.29599 0.31268 Eigenvalues --- 0.33065 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.37327 0.37971 0.50567 Eigenvalues --- 0.51034 0.68860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-8.83955917D-05. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.683207898368 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.75351 0.00000 0.00340 0.24310 RFO step: Lambda=-7.04518447D-04 EMin= 2.63399427D-03 Iteration 1 RMS(Cart)= 0.02320894 RMS(Int)= 0.00050540 Iteration 2 RMS(Cart)= 0.00058566 RMS(Int)= 0.00020028 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00020028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03541 -0.00023 -0.00056 -0.00055 -0.00111 2.03430 R2 2.87115 -0.00072 -0.00312 0.00346 0.00030 2.87145 R3 2.48706 0.00055 0.00079 0.00048 0.00134 2.48840 R4 2.05159 0.00034 0.00113 -0.00036 0.00078 2.05237 R5 2.04907 0.00049 0.00155 -0.00038 0.00117 2.05024 R6 2.93821 -0.00152 -0.00516 0.00291 -0.00240 2.93581 R7 2.05159 0.00034 0.00113 -0.00036 0.00078 2.05237 R8 2.04907 0.00049 0.00155 -0.00038 0.00117 2.05024 R9 2.87115 -0.00072 -0.00312 0.00346 0.00030 2.87145 R10 2.02435 0.00068 0.00207 -0.00054 0.00165 2.02600 R11 2.02832 0.00008 0.00038 -0.00023 0.00015 2.02847 R12 5.25024 -0.00049 -0.09070 0.13299 0.04224 5.29249 R13 5.25024 -0.00049 -0.09070 0.13299 0.04224 5.29249 R14 4.24111 0.00158 -0.11476 0.22079 0.10609 4.34720 R15 2.03541 -0.00023 -0.00056 -0.00055 -0.00111 2.03430 R16 2.48706 0.00055 0.00079 0.00048 0.00134 2.48840 R17 2.02832 0.00008 0.00038 -0.00023 0.00015 2.02847 R18 2.02435 0.00068 0.00207 -0.00054 0.00165 2.02600 A1 1.99547 -0.00026 -0.00100 0.00145 0.00055 1.99603 A2 2.06840 0.00031 0.00105 0.00538 0.00653 2.07493 A3 2.21919 -0.00004 -0.00004 -0.00687 -0.00703 2.21216 A4 1.90613 0.00021 0.00279 -0.00175 0.00099 1.90712 A5 1.87031 0.00028 -0.00056 0.00248 0.00206 1.87238 A6 2.03146 -0.00016 0.00372 0.00038 0.00405 2.03551 A7 1.85892 -0.00010 -0.00206 -0.00007 -0.00215 1.85677 A8 1.90272 0.00010 0.00164 -0.00041 0.00135 1.90407 A9 1.88661 -0.00034 -0.00636 -0.00060 -0.00697 1.87964 A10 1.90272 0.00010 0.00164 -0.00041 0.00135 1.90407 A11 1.88661 -0.00034 -0.00636 -0.00060 -0.00697 1.87964 A12 2.03146 -0.00016 0.00372 0.00038 0.00405 2.03551 A13 1.85892 -0.00010 -0.00206 -0.00007 -0.00215 1.85677 A14 1.90613 0.00021 0.00279 -0.00175 0.00099 1.90712 A15 1.87031 0.00028 -0.00056 0.00248 0.00206 1.87238 A16 2.13211 0.00022 0.00025 -0.00645 -0.00601 2.12610 A17 2.11500 0.00012 -0.00154 0.00826 0.00646 2.12146 A18 1.51119 -0.00060 0.01040 -0.04046 -0.03066 1.48053 A19 2.03596 -0.00033 0.00106 -0.00182 -0.00061 2.03535 A20 2.35264 -0.00014 -0.00339 -0.00441 -0.00754 2.34510 A21 2.14215 -0.00113 0.01153 -0.02902 -0.01795 2.12421 A22 1.99547 -0.00026 -0.00100 0.00145 0.00055 1.99603 A23 2.21919 -0.00004 -0.00004 -0.00687 -0.00703 2.21216 A24 2.06840 0.00031 0.00105 0.00538 0.00653 2.07493 A25 1.51119 -0.00060 0.01040 -0.04046 -0.03066 1.48053 A26 2.35264 -0.00014 -0.00339 -0.00441 -0.00754 2.34510 A27 2.11500 0.00012 -0.00154 0.00826 0.00646 2.12146 A28 2.13211 0.00022 0.00025 -0.00645 -0.00601 2.12610 A29 2.03596 -0.00033 0.00106 -0.00182 -0.00061 2.03535 A30 2.14215 -0.00112 0.01153 -0.02902 -0.01795 2.12421 D1 1.47670 -0.00019 -0.01606 -0.02666 -0.04271 1.43399 D2 -0.53036 -0.00033 -0.01474 -0.02701 -0.04177 -0.57213 D3 -2.64349 0.00000 -0.00849 -0.02838 -0.03698 -2.68047 D4 -1.64789 -0.00051 -0.02353 -0.02375 -0.04711 -1.69500 D5 2.62824 -0.00065 -0.02221 -0.02409 -0.04618 2.58206 D6 0.51510 -0.00032 -0.01596 -0.02547 -0.04139 0.47372 D7 -3.12176 -0.00017 0.01528 -0.00221 0.01336 -3.10840 D8 0.00346 0.00008 0.00701 -0.00277 0.00414 0.00760 D9 -2.47637 0.00073 0.00301 0.03432 0.03702 -2.43936 D10 0.00220 0.00016 0.02304 -0.00527 0.01788 0.02009 D11 3.12742 0.00041 0.01477 -0.00584 0.00867 3.13609 D12 0.64759 0.00106 0.01077 0.03126 0.04154 0.68913 D13 0.55356 -0.00003 0.04081 -0.02498 0.01599 0.56955 D14 2.56754 -0.00028 0.03586 -0.02560 0.01043 2.57797 D15 -1.61119 -0.00028 0.03269 -0.02256 0.01046 -1.60073 D16 2.71831 0.00021 0.04893 -0.02739 0.02152 2.73982 D17 -1.55090 -0.00003 0.04397 -0.02801 0.01596 -1.53494 D18 0.55356 -0.00003 0.04081 -0.02498 0.01599 0.56955 D19 -1.55090 -0.00003 0.04397 -0.02801 0.01596 -1.53494 D20 0.46308 -0.00027 0.03902 -0.02863 0.01040 0.47348 D21 2.56754 -0.00028 0.03586 -0.02560 0.01043 2.57797 D22 -2.64349 0.00000 -0.00849 -0.02838 -0.03698 -2.68047 D23 0.51510 -0.00032 -0.01596 -0.02547 -0.04139 0.47372 D24 1.47670 -0.00019 -0.01606 -0.02666 -0.04271 1.43399 D25 -1.64789 -0.00051 -0.02353 -0.02375 -0.04711 -1.69501 D26 -0.53036 -0.00033 -0.01474 -0.02701 -0.04177 -0.57213 D27 2.62824 -0.00065 -0.02221 -0.02409 -0.04618 2.58206 D28 0.58784 0.00028 -0.01252 0.03329 0.02056 0.60840 D29 -2.53807 0.00003 -0.00453 0.03374 0.02927 -2.50880 D30 -1.48583 -0.00077 0.00806 -0.07459 -0.06646 -1.55229 D31 2.49013 -0.00009 -0.00006 -0.03240 -0.03287 2.45725 D32 -1.48583 -0.00077 0.00806 -0.07459 -0.06646 -1.55229 D33 2.49013 -0.00009 -0.00006 -0.03240 -0.03287 2.45725 D34 0.64759 0.00106 0.01077 0.03126 0.04154 0.68913 D35 3.12742 0.00041 0.01477 -0.00583 0.00867 3.13609 D36 0.00220 0.00016 0.02304 -0.00527 0.01788 0.02009 D37 -2.47637 0.00073 0.00301 0.03432 0.03702 -2.43936 D38 0.00346 0.00008 0.00701 -0.00277 0.00414 0.00760 D39 -3.12176 -0.00017 0.01527 -0.00221 0.01336 -3.10840 D40 0.58784 0.00028 -0.01252 0.03329 0.02056 0.60840 D41 -2.53807 0.00003 -0.00453 0.03374 0.02927 -2.50880 Item Value Threshold Converged? Maximum Force 0.001581 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.069950 0.001800 NO RMS Displacement 0.023479 0.001200 NO Predicted change in Energy=-1.900371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400562 0.038980 1.056333 2 1 0 -2.016324 0.332519 1.889120 3 6 0 -0.264293 0.999457 0.747655 4 1 0 0.570234 0.792464 1.411177 5 1 0 -0.610470 1.997847 0.993563 6 6 0 0.246862 1.024837 -0.719192 7 1 0 -0.584091 0.822317 -1.388554 8 1 0 0.575505 2.035721 -0.936446 9 6 0 -1.676546 -1.083570 0.425707 10 1 0 -1.076654 -1.435804 -0.390064 11 1 0 -2.501789 -1.704253 0.718891 12 6 0 1.399640 0.093525 -1.054848 13 1 0 2.009980 0.421390 -1.878775 14 6 0 1.695328 -1.041563 -0.456419 15 1 0 2.531203 -1.639139 -0.766976 16 1 0 1.101877 -1.427329 0.348829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076505 0.000000 3 C 1.519508 2.194849 0.000000 4 H 2.139553 2.670255 1.086068 0.000000 5 H 2.113136 2.356219 1.084939 1.738222 0.000000 6 C 2.615035 3.522018 1.553565 2.167265 2.148325 7 H 2.694014 3.610311 2.167265 3.028506 2.656511 8 H 3.444267 4.195509 2.148325 2.656511 2.265591 9 C 1.316805 2.064542 2.537146 3.088474 3.309699 10 H 2.090925 3.033913 2.807994 3.304828 3.731181 11 H 2.089361 2.398656 3.509596 4.018728 4.166302 12 C 3.507305 4.515848 2.615035 2.694014 3.444267 13 H 4.515848 5.515075 3.522018 3.610311 4.195509 14 C 3.611166 4.600654 3.075007 2.849106 4.081319 15 H 4.647506 5.623370 4.131718 3.808207 5.118328 16 H 2.985435 3.897787 2.813320 2.517679 3.883252 6 7 8 9 10 6 C 0.000000 7 H 1.086068 0.000000 8 H 1.084939 1.738222 0.000000 9 C 3.075007 2.849106 4.081319 0.000000 10 H 2.813320 2.517679 3.883252 1.072111 0.000000 11 H 4.131718 3.808207 5.118328 1.073420 1.825611 12 C 1.519508 2.139553 2.113136 3.611166 2.985435 13 H 2.194849 2.670255 2.356219 4.600653 3.897786 14 C 2.537146 3.088474 3.309699 3.485605 2.800663 15 H 3.509596 4.018729 4.166302 4.408662 3.633186 16 H 2.807995 3.304828 3.731181 2.800663 2.300442 11 12 13 14 15 11 H 0.000000 12 C 4.647506 0.000000 13 H 5.623369 1.076505 0.000000 14 C 4.408662 1.316805 2.064542 0.000000 15 H 5.248147 2.089361 2.398656 1.073420 0.000000 16 H 3.633186 2.090925 3.033913 1.072111 1.825611 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.738927 -0.057875 0.226786 2 1 0 2.681158 -0.368620 0.644520 3 6 0 0.584463 -1.003902 0.511658 4 1 0 0.189364 -0.799116 1.502366 5 1 0 0.992264 -2.008679 0.546478 6 6 0 -0.584463 -1.003902 -0.511658 7 1 0 -0.189364 -0.799117 -1.502366 8 1 0 -0.992264 -2.008679 -0.546477 9 6 0 1.684033 1.071102 -0.448767 10 1 0 0.764861 1.440153 -0.859066 11 1 0 2.555427 1.680316 -0.596286 12 6 0 -1.738927 -0.057875 -0.226786 13 1 0 -2.681158 -0.368620 -0.644521 14 6 0 -1.684034 1.071101 0.448767 15 1 0 -2.555427 1.680316 0.596286 16 1 0 -0.764861 1.440153 0.859067 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4987544 2.5235314 2.0127106 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3068451732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list 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=4687201. SCF Done: E(RHF) = -231.684221393 A.U. after 10 cycles Convg = 0.8746D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001453274 -0.000650139 -0.000515102 2 1 0.000099066 -0.000099761 0.000226703 3 6 -0.000511067 -0.000512028 -0.000972539 4 1 0.000056599 0.000286031 0.000266916 5 1 -0.000270806 0.000172636 0.000082274 6 6 0.000520165 -0.000530557 0.000957670 7 1 -0.000061649 0.000292494 -0.000258666 8 1 0.000267730 0.000179608 -0.000077249 9 6 0.001410829 0.000529285 0.000160795 10 1 -0.002047820 0.000139263 -0.002176147 11 1 -0.000004831 0.000177028 0.000073180 12 6 -0.001441570 -0.000689812 0.000495988 13 1 -0.000097365 -0.000094969 -0.000229477 14 6 -0.001419904 0.000508957 -0.000145989 15 1 0.000001721 0.000179095 -0.000068101 16 1 0.002045627 0.000112871 0.002179745 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179745 RMS 0.000813641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001988372 RMS 0.000487878 Search for a local minimum. Step number 14 out of a maximum of 99 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 12 13 14 DE= -5.85D-04 DEPred=-1.90D-04 R= 3.08D+00 SS= 1.41D+00 RLast= 2.51D-01 DXNew= 4.6005D+00 7.5197D-01 Trust test= 3.08D+00 RLast= 2.51D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00166 0.00372 0.00782 0.01203 0.01583 Eigenvalues --- 0.01728 0.02366 0.02871 0.03334 0.03895 Eigenvalues --- 0.03922 0.04935 0.05255 0.06176 0.09846 Eigenvalues --- 0.10350 0.10821 0.11594 0.12545 0.13194 Eigenvalues --- 0.15679 0.15967 0.16000 0.16979 0.18311 Eigenvalues --- 0.22562 0.27099 0.27860 0.28374 0.31601 Eigenvalues --- 0.32506 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37269 0.37430 0.37696 0.50612 Eigenvalues --- 0.50886 0.70833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.42010449D-04. Matrix for removal 2 Erem= -231.682633925712 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.83323 0.00000 0.00000 0.00000 0.16677 Point # 5 is marked for removal RFO step: Lambda=-1.45440710D-03 EMin= 1.66469364D-03 Iteration 1 RMS(Cart)= 0.05496005 RMS(Int)= 0.00294045 Iteration 2 RMS(Cart)= 0.00391089 RMS(Int)= 0.00123702 Iteration 3 RMS(Cart)= 0.00000771 RMS(Int)= 0.00123700 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123700 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03430 0.00009 -0.00020 -0.00114 -0.00134 2.03296 R2 2.87145 -0.00100 -0.00217 -0.00136 -0.00336 2.86809 R3 2.48840 -0.00067 0.00031 0.00078 0.00175 2.49015 R4 2.05237 0.00015 0.00064 0.00126 0.00190 2.05427 R5 2.05024 0.00026 0.00086 0.00213 0.00299 2.05322 R6 2.93581 -0.00095 -0.00311 -0.00271 -0.00660 2.92921 R7 2.05237 0.00015 0.00064 0.00126 0.00190 2.05427 R8 2.05024 0.00026 0.00086 0.00213 0.00299 2.05322 R9 2.87145 -0.00100 -0.00217 -0.00136 -0.00336 2.86809 R10 2.02600 0.00010 0.00114 0.00174 0.00325 2.02924 R11 2.02847 -0.00008 0.00023 -0.00053 -0.00029 2.02818 R12 5.29249 -0.00081 -0.06873 0.13069 0.06121 5.35370 R13 5.29249 -0.00081 -0.06873 0.13069 0.06121 5.35370 R14 4.34720 0.00199 -0.09569 0.32534 0.23064 4.57785 R15 2.03430 0.00009 -0.00020 -0.00114 -0.00134 2.03296 R16 2.48840 -0.00067 0.00031 0.00078 0.00175 2.49015 R17 2.02847 -0.00008 0.00023 -0.00053 -0.00029 2.02818 R18 2.02600 0.00010 0.00114 0.00174 0.00325 2.02924 A1 1.99603 -0.00023 -0.00077 -0.00025 -0.00010 1.99593 A2 2.07493 -0.00023 -0.00036 0.01056 0.01111 2.08604 A3 2.21216 0.00046 0.00113 -0.01014 -0.01096 2.20120 A4 1.90712 0.00020 0.00173 -0.00158 0.00000 1.90712 A5 1.87238 0.00005 -0.00072 -0.00042 0.00014 1.87251 A6 2.03551 -0.00059 0.00186 0.00598 0.00605 2.04156 A7 1.85677 -0.00015 -0.00104 -0.00496 -0.00622 1.85054 A8 1.90407 0.00019 0.00089 0.00371 0.00488 1.90895 A9 1.87964 0.00033 -0.00318 -0.00389 -0.00631 1.87332 A10 1.90407 0.00019 0.00089 0.00371 0.00488 1.90895 A11 1.87964 0.00033 -0.00318 -0.00389 -0.00631 1.87332 A12 2.03551 -0.00059 0.00186 0.00598 0.00605 2.04156 A13 1.85677 -0.00015 -0.00104 -0.00496 -0.00622 1.85054 A14 1.90712 0.00020 0.00173 -0.00158 0.00000 1.90712 A15 1.87238 0.00005 -0.00072 -0.00042 0.00014 1.87251 A16 2.12610 0.00031 0.00116 -0.01330 -0.01303 2.11307 A17 2.12146 -0.00012 -0.00211 0.01097 0.00800 2.12946 A18 1.48053 -0.00067 0.01216 -0.08340 -0.07433 1.40620 A19 2.03535 -0.00018 0.00082 0.00209 0.00458 2.03993 A20 2.34510 -0.00002 -0.00106 -0.01839 -0.01944 2.32566 A21 2.12421 -0.00137 0.01083 -0.06057 -0.05196 2.07225 A22 1.99603 -0.00023 -0.00077 -0.00025 -0.00010 1.99593 A23 2.21216 0.00046 0.00113 -0.01014 -0.01096 2.20120 A24 2.07493 -0.00023 -0.00036 0.01056 0.01111 2.08604 A25 1.48053 -0.00067 0.01216 -0.08340 -0.07433 1.40620 A26 2.34510 -0.00002 -0.00106 -0.01839 -0.01944 2.32566 A27 2.12146 -0.00012 -0.00211 0.01097 0.00800 2.12946 A28 2.12610 0.00031 0.00116 -0.01330 -0.01303 2.11307 A29 2.03535 -0.00018 0.00082 0.00209 0.00458 2.03993 A30 2.12421 -0.00137 0.01083 -0.06057 -0.05196 2.07225 D1 1.43399 -0.00005 -0.00384 -0.09725 -0.10134 1.33265 D2 -0.57213 0.00000 -0.00310 -0.09041 -0.09412 -0.66625 D3 -2.68047 -0.00007 0.00036 -0.08899 -0.09001 -2.77049 D4 -1.69500 -0.00027 -0.00818 -0.11290 -0.12026 -1.81526 D5 2.58206 -0.00022 -0.00744 -0.10606 -0.11303 2.46903 D6 0.47372 -0.00029 -0.00398 -0.10464 -0.10893 0.36479 D7 -3.10840 -0.00040 0.00818 0.01087 0.01943 -3.08897 D8 0.00760 0.00003 0.00408 -0.00057 0.00291 0.01051 D9 -2.43936 0.00070 -0.00408 0.08804 0.08204 -2.35732 D10 0.02009 -0.00017 0.01270 0.02707 0.03915 0.05923 D11 3.13609 0.00025 0.00860 0.01563 0.02263 -3.12447 D12 0.68913 0.00093 0.00043 0.10425 0.10175 0.79088 D13 0.56955 0.00002 0.02509 0.03826 0.06422 0.63377 D14 2.57797 0.00011 0.02264 0.03226 0.05605 2.63402 D15 -1.60073 0.00004 0.02049 0.03271 0.05537 -1.54536 D16 2.73982 0.00001 0.02969 0.04381 0.07308 2.81290 D17 -1.53494 0.00010 0.02725 0.03782 0.06490 -1.47004 D18 0.56955 0.00002 0.02509 0.03826 0.06422 0.63377 D19 -1.53494 0.00010 0.02725 0.03782 0.06490 -1.47004 D20 0.47348 0.00018 0.02480 0.03182 0.05673 0.53021 D21 2.57797 0.00011 0.02264 0.03226 0.05605 2.63402 D22 -2.68047 -0.00007 0.00036 -0.08899 -0.09001 -2.77049 D23 0.47372 -0.00029 -0.00398 -0.10464 -0.10893 0.36479 D24 1.43399 -0.00005 -0.00384 -0.09725 -0.10134 1.33265 D25 -1.69501 -0.00027 -0.00818 -0.11290 -0.12026 -1.81526 D26 -0.57213 0.00000 -0.00310 -0.09041 -0.09412 -0.66625 D27 2.58206 -0.00022 -0.00744 -0.10606 -0.11303 2.46903 D28 0.60840 0.00041 -0.01191 0.06818 0.05387 0.66227 D29 -2.50880 0.00000 -0.00793 0.07894 0.06951 -2.43929 D30 -1.55229 -0.00069 0.01650 -0.17403 -0.15649 -1.70878 D31 2.45725 0.00033 0.00539 -0.07766 -0.07416 2.38310 D32 -1.55229 -0.00069 0.01650 -0.17403 -0.15649 -1.70878 D33 2.45725 0.00033 0.00539 -0.07766 -0.07416 2.38310 D34 0.68913 0.00093 0.00043 0.10425 0.10175 0.79088 D35 3.13609 0.00025 0.00860 0.01563 0.02263 -3.12447 D36 0.02009 -0.00017 0.01270 0.02707 0.03914 0.05923 D37 -2.43936 0.00070 -0.00408 0.08805 0.08204 -2.35732 D38 0.00760 0.00003 0.00408 -0.00057 0.00291 0.01051 D39 -3.10840 -0.00040 0.00818 0.01087 0.01943 -3.08897 D40 0.60840 0.00041 -0.01191 0.06818 0.05387 0.66227 D41 -2.50880 0.00000 -0.00793 0.07894 0.06951 -2.43929 Item Value Threshold Converged? Maximum Force 0.001988 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.170868 0.001800 NO RMS Displacement 0.057356 0.001200 NO Predicted change in Energy=-8.910917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372925 0.011171 1.071841 2 1 0 -1.936813 0.255260 1.954899 3 6 0 -0.263403 0.994179 0.746024 4 1 0 0.574977 0.824125 1.416791 5 1 0 -0.635173 1.988729 0.976636 6 6 0 0.246065 1.019499 -0.717713 7 1 0 -0.589387 0.854037 -1.393264 8 1 0 0.600367 2.026556 -0.919779 9 6 0 -1.684903 -1.065561 0.379219 10 1 0 -1.109042 -1.359013 -0.478322 11 1 0 -2.495829 -1.709032 0.662486 12 6 0 1.372489 0.065692 -1.071151 13 1 0 1.931813 0.344663 -1.946749 14 6 0 1.703381 -1.024744 -0.409434 15 1 0 2.525341 -1.645629 -0.710732 16 1 0 1.132942 -1.352533 0.439248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075798 0.000000 3 C 1.517728 2.192643 0.000000 4 H 2.138739 2.631018 1.087073 0.000000 5 H 2.112836 2.378272 1.086520 1.736232 0.000000 6 C 2.615407 3.534384 1.550072 2.168516 2.141682 7 H 2.720496 3.658454 2.168516 3.041883 2.627936 8 H 3.452855 4.223570 2.141682 2.627936 2.263709 9 C 1.317729 2.071423 2.529375 3.123224 3.284437 10 H 2.085677 3.035070 2.784177 3.345664 3.680874 11 H 2.094657 2.416873 3.506858 4.051631 4.151405 12 C 3.483200 4.488251 2.615407 2.720496 3.452855 13 H 4.488251 5.495190 3.534384 3.658455 4.223570 14 C 3.568046 4.525428 3.046206 2.833145 4.058453 15 H 4.595544 5.534418 4.107044 3.798678 5.103392 16 H 2.922196 3.782273 2.747898 2.450460 3.818251 6 7 8 9 10 6 C 0.000000 7 H 1.087073 0.000000 8 H 1.086520 1.736232 0.000000 9 C 3.046206 2.833145 4.058453 0.000000 10 H 2.747898 2.450460 3.818251 1.073829 0.000000 11 H 4.107044 3.798678 5.103392 1.073264 1.829517 12 C 1.517728 2.138739 2.112836 3.568046 2.922195 13 H 2.192642 2.631018 2.378272 4.525427 3.782273 14 C 2.529375 3.123224 3.284437 3.479097 2.833056 15 H 3.506858 4.051631 4.151405 4.387554 3.653067 16 H 2.784177 3.345664 3.680874 2.833056 2.422492 11 12 13 14 15 11 H 0.000000 12 C 4.595544 0.000000 13 H 5.534418 1.075798 0.000000 14 C 4.387554 1.317729 2.071423 0.000000 15 H 5.205948 2.094657 2.416873 1.073264 0.000000 16 H 3.653068 2.085677 3.035070 1.073829 1.829517 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722426 0.033467 0.257718 2 1 0 -2.644075 0.295034 0.747093 3 6 0 -0.581900 1.002010 0.511931 4 1 0 -0.184415 0.834228 1.509720 5 1 0 -1.004441 2.002953 0.521721 6 6 0 0.581900 1.002010 -0.511931 7 1 0 0.184415 0.834229 -1.509720 8 1 0 1.004441 2.002953 -0.521721 9 6 0 -1.669110 -1.050268 -0.490000 10 1 0 -0.750309 -1.360933 -0.950869 11 1 0 -2.523798 -1.682535 -0.637115 12 6 0 1.722426 0.033467 -0.257719 13 1 0 2.644075 0.295034 -0.747093 14 6 0 1.669110 -1.050268 0.490001 15 1 0 2.523798 -1.682534 0.637115 16 1 0 0.750309 -1.360932 0.950870 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4783621 2.5407041 2.0538501 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8118202527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list 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=4687201. SCF Done: E(RHF) = -231.685262651 A.U. after 12 cycles Convg = 0.8301D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000640980 -0.001361844 -0.003380795 2 1 -0.000647003 -0.000199655 0.000246886 3 6 0.000274141 0.000864480 0.000812927 4 1 0.000138229 0.000187912 -0.000538089 5 1 -0.000592547 -0.000555806 0.000205064 6 6 -0.000289380 0.000882400 -0.000788013 7 1 -0.000141354 0.000170052 0.000543194 8 1 0.000602102 -0.000539311 -0.000220682 9 6 0.003685771 0.000797507 0.000903352 10 1 -0.003721289 0.000134352 -0.001626278 11 1 0.000251513 0.000174542 0.000485698 12 6 -0.000616275 -0.001468648 0.003340415 13 1 0.000650324 -0.000181217 -0.000252318 14 6 -0.003699348 0.000758516 -0.000881178 15 1 -0.000254639 0.000183899 -0.000480574 16 1 0.003718775 0.000152822 0.001630390 ------------------------------------------------------------------- Cartesian Forces: Max 0.003721289 RMS 0.001423338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002639746 RMS 0.000744093 Search for a local minimum. Step number 15 out of a maximum of 99 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 14 15 DE= -1.04D-03 DEPred=-8.91D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 6.01D-01 DXNew= 4.6005D+00 1.8025D+00 Trust test= 1.17D+00 RLast= 6.01D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00116 0.00350 0.00812 0.01245 0.01599 Eigenvalues --- 0.01799 0.02500 0.03105 0.03329 0.04212 Eigenvalues --- 0.04302 0.04998 0.05260 0.06385 0.09904 Eigenvalues --- 0.10293 0.10431 0.10893 0.12585 0.13013 Eigenvalues --- 0.15335 0.15734 0.16000 0.16936 0.18741 Eigenvalues --- 0.21733 0.26178 0.27697 0.28464 0.32400 Eigenvalues --- 0.33224 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37275 0.37507 0.37651 0.50383 Eigenvalues --- 0.50803 0.71552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.55665486D-04. Matrix for removal 2 Erem= -231.683207898368 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.99735 0.00000 0.00000 0.00000 0.00265 Point # 5 is marked for removal RFO step: Lambda=-1.13571155D-03 EMin= 1.15595996D-03 Iteration 1 RMS(Cart)= 0.05003059 RMS(Int)= 0.00979297 Iteration 2 RMS(Cart)= 0.00909194 RMS(Int)= 0.00131258 Iteration 3 RMS(Cart)= 0.00006932 RMS(Int)= 0.00131133 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00131133 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03296 0.00050 0.00001 0.00017 0.00017 2.03314 R2 2.86809 -0.00039 -0.00001 0.00034 0.00062 2.86871 R3 2.49015 -0.00216 -0.00001 0.00008 0.00099 2.49114 R4 2.05427 -0.00025 0.00000 0.00052 0.00052 2.05479 R5 2.05322 -0.00026 0.00000 0.00126 0.00126 2.05449 R6 2.92921 -0.00065 -0.00001 -0.00606 -0.00699 2.92222 R7 2.05427 -0.00025 0.00000 0.00052 0.00052 2.05479 R8 2.05322 -0.00026 0.00000 0.00126 0.00126 2.05449 R9 2.86809 -0.00039 -0.00001 0.00034 0.00062 2.86871 R10 2.02924 -0.00130 0.00000 -0.00149 -0.00136 2.02789 R11 2.02818 -0.00017 0.00000 -0.00057 -0.00057 2.02761 R12 5.35370 -0.00097 -0.00089 0.12655 0.12527 5.47897 R13 5.35370 -0.00097 -0.00089 0.12655 0.12527 5.47897 R14 4.57785 0.00264 -0.00173 0.32827 0.32657 4.90441 R15 2.03296 0.00050 0.00001 0.00017 0.00017 2.03314 R16 2.49015 -0.00216 -0.00001 0.00008 0.00099 2.49114 R17 2.02818 -0.00017 0.00000 -0.00057 -0.00057 2.02761 R18 2.02924 -0.00130 0.00000 -0.00149 -0.00136 2.02789 A1 1.99593 -0.00008 -0.00001 -0.00157 -0.00093 1.99500 A2 2.08604 -0.00108 -0.00006 0.00256 0.00311 2.08915 A3 2.20120 0.00116 0.00007 -0.00103 -0.00226 2.19894 A4 1.90712 0.00046 0.00002 0.00102 0.00126 1.90837 A5 1.87251 0.00016 -0.00002 -0.00022 0.00093 1.87344 A6 2.04156 -0.00124 -0.00001 0.00102 -0.00117 2.04040 A7 1.85054 -0.00004 0.00001 -0.00226 -0.00253 1.84801 A8 1.90895 0.00001 -0.00001 0.00018 0.00034 1.90928 A9 1.87332 0.00076 0.00001 -0.00013 0.00098 1.87430 A10 1.90895 0.00001 -0.00001 0.00018 0.00034 1.90928 A11 1.87332 0.00076 0.00001 -0.00013 0.00098 1.87430 A12 2.04156 -0.00124 -0.00001 0.00102 -0.00117 2.04040 A13 1.85054 -0.00004 0.00001 -0.00226 -0.00253 1.84801 A14 1.90712 0.00046 0.00002 0.00102 0.00126 1.90837 A15 1.87251 0.00016 -0.00002 -0.00022 0.00093 1.87344 A16 2.11307 0.00069 0.00006 -0.00731 -0.00846 2.10461 A17 2.12946 -0.00029 -0.00006 0.00400 0.00289 2.13235 A18 1.40620 -0.00041 0.00038 -0.07721 -0.07869 1.32752 A19 2.03993 -0.00037 0.00000 0.00342 0.00566 2.04559 A20 2.32566 -0.00022 0.00007 -0.01815 -0.01942 2.30624 A21 2.07225 -0.00165 0.00027 -0.07231 -0.07433 1.99793 A22 1.99593 -0.00008 -0.00001 -0.00157 -0.00093 1.99500 A23 2.20120 0.00116 0.00007 -0.00103 -0.00226 2.19894 A24 2.08604 -0.00108 -0.00006 0.00256 0.00311 2.08915 A25 1.40620 -0.00041 0.00038 -0.07721 -0.07869 1.32752 A26 2.32566 -0.00022 0.00007 -0.01815 -0.01942 2.30624 A27 2.12946 -0.00029 -0.00006 0.00400 0.00289 2.13235 A28 2.11307 0.00069 0.00006 -0.00731 -0.00846 2.10461 A29 2.03993 -0.00037 0.00000 0.00342 0.00566 2.04559 A30 2.07225 -0.00165 0.00027 -0.07231 -0.07433 1.99793 D1 1.33265 0.00041 0.00032 -0.09124 -0.09131 1.24134 D2 -0.66625 0.00015 0.00031 -0.08899 -0.08946 -0.75571 D3 -2.77049 -0.00015 0.00032 -0.08932 -0.09068 -2.86117 D4 -1.81526 0.00052 0.00032 -0.10023 -0.09935 -1.91461 D5 2.46903 0.00026 0.00032 -0.09797 -0.09750 2.37153 D6 0.36479 -0.00003 0.00032 -0.09831 -0.09872 0.26607 D7 -3.08897 -0.00065 0.00000 -0.00073 -0.00115 -3.09012 D8 0.01051 0.00003 0.00002 0.00228 0.00169 0.01220 D9 -2.35732 0.00072 -0.00034 0.07922 0.07718 -2.28014 D10 0.05923 -0.00077 -0.00001 0.00869 0.00731 0.06654 D11 -3.12447 -0.00009 0.00002 0.01170 0.01015 -3.11433 D12 0.79088 0.00060 -0.00035 0.08864 0.08563 0.87652 D13 0.63377 0.00028 0.00006 0.05599 0.05669 0.69046 D14 2.63402 0.00064 0.00007 0.05336 0.05440 2.68842 D15 -1.54536 0.00061 0.00005 0.05365 0.05560 -1.48976 D16 2.81290 -0.00005 0.00007 0.05834 0.05778 2.87068 D17 -1.47004 0.00031 0.00008 0.05570 0.05550 -1.41454 D18 0.63377 0.00028 0.00006 0.05599 0.05669 0.69046 D19 -1.47004 0.00031 0.00008 0.05570 0.05550 -1.41454 D20 0.53021 0.00067 0.00009 0.05307 0.05321 0.58342 D21 2.63402 0.00064 0.00007 0.05336 0.05440 2.68842 D22 -2.77049 -0.00015 0.00032 -0.08932 -0.09068 -2.86117 D23 0.36479 -0.00003 0.00032 -0.09831 -0.09872 0.26607 D24 1.33265 0.00041 0.00032 -0.09124 -0.09131 1.24134 D25 -1.81526 0.00052 0.00032 -0.10023 -0.09935 -1.91461 D26 -0.66625 0.00015 0.00031 -0.08899 -0.08946 -0.75571 D27 2.46903 0.00026 0.00032 -0.09797 -0.09750 2.37153 D28 0.66227 0.00067 -0.00031 0.06664 0.06319 0.72546 D29 -2.43929 0.00002 -0.00033 0.06376 0.06053 -2.37876 D30 -1.70878 -0.00016 0.00073 -0.14495 -0.14311 -1.85189 D31 2.38310 0.00080 0.00034 -0.06214 -0.06400 2.31910 D32 -1.70878 -0.00016 0.00073 -0.14495 -0.14311 -1.85189 D33 2.38310 0.00080 0.00034 -0.06214 -0.06400 2.31910 D34 0.79088 0.00060 -0.00035 0.08864 0.08563 0.87652 D35 -3.12447 -0.00009 0.00002 0.01170 0.01015 -3.11433 D36 0.05923 -0.00077 -0.00001 0.00869 0.00730 0.06654 D37 -2.35732 0.00072 -0.00034 0.07922 0.07718 -2.28014 D38 0.01051 0.00003 0.00002 0.00228 0.00169 0.01220 D39 -3.08897 -0.00065 0.00000 -0.00073 -0.00115 -3.09012 D40 0.66227 0.00067 -0.00031 0.06664 0.06319 0.72546 D41 -2.43929 0.00002 -0.00033 0.06376 0.06053 -2.37876 Item Value Threshold Converged? Maximum Force 0.002640 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.171799 0.001800 NO RMS Displacement 0.056435 0.001200 NO Predicted change in Energy=-7.803862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346902 -0.016346 1.076623 2 1 0 -1.859300 0.173109 2.003496 3 6 0 -0.263032 0.993210 0.744177 4 1 0 0.579031 0.852432 1.417555 5 1 0 -0.660352 1.980372 0.966945 6 6 0 0.245711 1.018472 -0.715894 7 1 0 -0.593934 0.882280 -1.393222 8 1 0 0.625690 2.018367 -0.910325 9 6 0 -1.696846 -1.049333 0.336169 10 1 0 -1.164738 -1.279025 -0.566975 11 1 0 -2.491276 -1.712507 0.619596 12 6 0 1.346949 0.037872 -1.076721 13 1 0 1.855733 0.262591 -1.997688 14 6 0 1.715050 -1.009545 -0.365935 15 1 0 2.520860 -1.650404 -0.667959 16 1 0 1.187255 -1.274145 0.530160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075890 0.000000 3 C 1.518058 2.192378 0.000000 4 H 2.140146 2.598127 1.087347 0.000000 5 H 2.114300 2.403771 1.087188 1.735329 0.000000 6 C 2.611586 3.541298 1.546372 2.165705 2.139661 7 H 2.733975 3.693476 2.165705 3.045850 2.603959 8 H 3.461089 4.250941 2.139661 2.603959 2.275849 9 C 1.318255 2.073822 2.528691 3.156854 3.263635 10 H 2.080615 3.032892 2.774031 3.394437 3.637443 11 H 2.096528 2.422834 3.507350 4.079514 4.136459 12 C 3.449154 4.448153 2.611586 2.733976 3.461089 13 H 4.448152 5.460673 3.541298 3.693476 4.250941 14 C 3.527459 4.448466 3.025919 2.817505 4.044590 15 H 4.546789 5.444968 4.090584 3.792659 5.096622 16 H 2.881429 3.680593 2.700007 2.383220 3.767800 6 7 8 9 10 6 C 0.000000 7 H 1.087347 0.000000 8 H 1.087188 1.735329 0.000000 9 C 3.025919 2.817505 4.044590 0.000000 10 H 2.700007 2.383221 3.767800 1.073111 0.000000 11 H 4.090584 3.792659 5.096622 1.072963 1.831819 12 C 1.518058 2.140146 2.114300 3.527459 2.881428 13 H 2.192378 2.598126 2.403771 4.448466 3.680592 14 C 2.528691 3.156854 3.263635 3.483615 2.899347 15 H 3.507350 4.079514 4.136459 4.377055 3.705638 16 H 2.774031 3.394437 3.637442 2.899348 2.595304 11 12 13 14 15 11 H 0.000000 12 C 4.546789 0.000000 13 H 5.444967 1.075890 0.000000 14 C 4.377055 1.318255 2.073822 0.000000 15 H 5.175245 2.096528 2.422834 1.072963 0.000000 16 H 3.705638 2.080615 3.032892 1.073111 1.831819 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.700817 0.008611 0.285285 2 1 0 -2.596596 0.215727 0.844052 3 6 0 -0.577559 1.003828 0.514045 4 1 0 -0.171623 0.865324 1.513224 5 1 0 -1.018643 1.997495 0.507187 6 6 0 0.577558 1.003828 -0.514045 7 1 0 0.171623 0.865324 -1.513224 8 1 0 1.018643 1.997496 -0.507187 9 6 0 -1.661319 -1.031736 -0.523365 10 1 0 -0.760452 -1.278917 -1.051481 11 1 0 -2.502844 -1.683845 -0.656935 12 6 0 1.700817 0.008611 -0.285285 13 1 0 2.596596 0.215727 -0.844053 14 6 0 1.661320 -1.031736 0.523365 15 1 0 2.502844 -1.683844 0.656935 16 1 0 0.760452 -1.278917 1.051482 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4388435 2.5557420 2.0917780 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1916109688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list 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=4687201. SCF Done: E(RHF) = -231.686189370 A.U. after 12 cycles Convg = 0.2789D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179833 -0.001286848 -0.003481090 2 1 -0.000729095 -0.000170035 0.000197730 3 6 0.000129158 0.000700781 0.001377091 4 1 -0.000074390 0.000056033 -0.000523680 5 1 -0.000769559 -0.000739528 0.000168786 6 6 -0.000141705 0.000737406 -0.001356579 7 1 0.000073529 0.000042368 0.000525083 8 1 0.000782303 -0.000720876 -0.000189611 9 6 0.004455405 0.002518056 0.001351329 10 1 -0.003660208 -0.001026219 -0.001571944 11 1 0.000375516 -0.000025033 0.000516754 12 6 -0.000156482 -0.001388503 0.003442920 13 1 0.000731897 -0.000151584 -0.000202319 14 6 -0.004498995 0.002477448 -0.001280104 15 1 -0.000375148 -0.000016843 -0.000517335 16 1 0.003677941 -0.001006622 0.001542970 ------------------------------------------------------------------- Cartesian Forces: Max 0.004498995 RMS 0.001627981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002823594 RMS 0.000795072 Search for a local minimum. Step number 16 out of a maximum of 99 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 15 16 DE= -9.27D-04 DEPred=-7.80D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 6.24D-01 DXNew= 4.6005D+00 1.8712D+00 Trust test= 1.19D+00 RLast= 6.24D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00088 0.00331 0.00851 0.01338 0.01611 Eigenvalues --- 0.01887 0.02549 0.03263 0.03486 0.04481 Eigenvalues --- 0.04699 0.05112 0.05281 0.06406 0.09704 Eigenvalues --- 0.09755 0.09941 0.10485 0.11961 0.12595 Eigenvalues --- 0.14711 0.15602 0.15999 0.16357 0.19280 Eigenvalues --- 0.21241 0.26198 0.27511 0.28694 0.32939 Eigenvalues --- 0.33341 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37275 0.37377 0.37639 0.49806 Eigenvalues --- 0.50943 0.69446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.69648319D-04. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.684221393256 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.91461 0.00000 0.00000 0.00149 0.08391 Point # 5 is marked for removal RFO step: Lambda=-1.06653101D-03 EMin= 8.84858150D-04 Iteration 1 RMS(Cart)= 0.03405334 RMS(Int)= 0.00765146 Iteration 2 RMS(Cart)= 0.00669014 RMS(Int)= 0.00046347 Iteration 3 RMS(Cart)= 0.00005101 RMS(Int)= 0.00046215 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00046215 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03314 0.00049 0.00022 0.00118 0.00140 2.03454 R2 2.86871 -0.00069 -0.00006 -0.00177 -0.00195 2.86676 R3 2.49114 -0.00282 -0.00030 -0.00229 -0.00290 2.48824 R4 2.05479 -0.00039 -0.00018 -0.00069 -0.00087 2.05392 R5 2.05449 -0.00036 -0.00036 0.00019 -0.00017 2.05432 R6 2.92222 0.00015 0.00072 -0.00480 -0.00380 2.91842 R7 2.05479 -0.00039 -0.00018 -0.00069 -0.00087 2.05392 R8 2.05449 -0.00036 -0.00036 0.00019 -0.00017 2.05432 R9 2.86871 -0.00069 -0.00006 -0.00177 -0.00195 2.86676 R10 2.02789 -0.00108 -0.00025 -0.00286 -0.00327 2.02462 R11 2.02761 -0.00013 0.00009 -0.00052 -0.00043 2.02718 R12 5.47897 -0.00098 -0.02861 0.15733 0.12903 5.60801 R13 5.47897 -0.00098 -0.02861 0.15733 0.12903 5.60801 R14 4.90441 0.00240 -0.06979 0.36597 0.29590 5.20031 R15 2.03314 0.00049 0.00022 0.00118 0.00140 2.03454 R16 2.49114 -0.00282 -0.00030 -0.00229 -0.00290 2.48824 R17 2.02761 -0.00013 0.00009 -0.00052 -0.00043 2.02718 R18 2.02789 -0.00108 -0.00025 -0.00286 -0.00327 2.02462 A1 1.99500 0.00005 -0.00015 -0.00235 -0.00253 1.99247 A2 2.08915 -0.00101 -0.00204 -0.00381 -0.00587 2.08328 A3 2.19894 0.00096 0.00219 0.00606 0.00831 2.20726 A4 1.90837 0.00020 0.00019 -0.00008 0.00037 1.90874 A5 1.87344 -0.00003 -0.00036 -0.00301 -0.00380 1.86964 A6 2.04040 -0.00093 -0.00065 -0.00332 -0.00370 2.03670 A7 1.84801 0.00006 0.00089 0.00113 0.00205 1.85006 A8 1.90928 0.00002 -0.00058 0.00046 -0.00020 1.90908 A9 1.87430 0.00078 0.00067 0.00528 0.00587 1.88018 A10 1.90928 0.00002 -0.00058 0.00046 -0.00020 1.90908 A11 1.87430 0.00078 0.00067 0.00528 0.00587 1.88018 A12 2.04040 -0.00093 -0.00065 -0.00332 -0.00370 2.03670 A13 1.84801 0.00006 0.00089 0.00113 0.00205 1.85006 A14 1.90837 0.00020 0.00019 -0.00008 0.00037 1.90874 A15 1.87344 -0.00003 -0.00036 -0.00301 -0.00380 1.86964 A16 2.10461 0.00121 0.00259 0.00581 0.00847 2.11308 A17 2.13235 -0.00034 -0.00194 -0.00398 -0.00590 2.12645 A18 1.32752 0.00004 0.01762 -0.06943 -0.05077 1.27674 A19 2.04559 -0.00085 -0.00060 -0.00142 -0.00216 2.04343 A20 2.30624 -0.00052 0.00401 -0.02070 -0.01770 2.28854 A21 1.99793 -0.00173 0.01377 -0.08806 -0.07335 1.92457 A22 1.99500 0.00005 -0.00015 -0.00235 -0.00253 1.99247 A23 2.19894 0.00096 0.00219 0.00606 0.00831 2.20726 A24 2.08915 -0.00101 -0.00204 -0.00381 -0.00587 2.08328 A25 1.32752 0.00004 0.01762 -0.06943 -0.05077 1.27674 A26 2.30624 -0.00052 0.00401 -0.02071 -0.01770 2.28854 A27 2.13235 -0.00034 -0.00194 -0.00398 -0.00590 2.12645 A28 2.10461 0.00121 0.00259 0.00581 0.00847 2.11308 A29 2.04559 -0.00085 -0.00060 -0.00142 -0.00216 2.04343 A30 1.99793 -0.00173 0.01377 -0.08806 -0.07335 1.92457 D1 1.24134 0.00029 0.02020 -0.07870 -0.05838 1.18296 D2 -0.75571 0.00014 0.01925 -0.07839 -0.05896 -0.81467 D3 -2.86117 -0.00023 0.01908 -0.08074 -0.06123 -2.92239 D4 -1.91461 0.00045 0.02258 -0.08697 -0.06482 -1.97943 D5 2.37153 0.00030 0.02162 -0.08666 -0.06541 2.30612 D6 0.26607 -0.00007 0.02145 -0.08901 -0.06767 0.19840 D7 -3.09012 -0.00074 -0.00192 -0.01557 -0.01789 -3.10801 D8 0.01220 -0.00012 -0.00018 -0.00262 -0.00249 0.00971 D9 -2.28014 0.00055 -0.01772 0.06617 0.04924 -2.23090 D10 0.06654 -0.00092 -0.00439 -0.00691 -0.01118 0.05536 D11 -3.11433 -0.00030 -0.00266 0.00604 0.00422 -3.11010 D12 0.87652 0.00037 -0.02020 0.07483 0.05595 0.93247 D13 0.69046 0.00026 -0.00851 0.05516 0.04622 0.73668 D14 2.68842 0.00075 -0.00740 0.05952 0.05165 2.74007 D15 -1.48976 0.00069 -0.00778 0.05748 0.04878 -1.44098 D16 2.87068 -0.00017 -0.00924 0.05284 0.04366 2.91434 D17 -1.41454 0.00032 -0.00813 0.05720 0.04909 -1.36545 D18 0.69046 0.00026 -0.00851 0.05516 0.04622 0.73668 D19 -1.41454 0.00032 -0.00813 0.05720 0.04909 -1.36545 D20 0.58342 0.00080 -0.00702 0.06155 0.05452 0.63794 D21 2.68842 0.00075 -0.00740 0.05952 0.05165 2.74007 D22 -2.86117 -0.00023 0.01908 -0.08074 -0.06123 -2.92239 D23 0.26607 -0.00007 0.02145 -0.08901 -0.06767 0.19840 D24 1.24134 0.00029 0.02020 -0.07870 -0.05838 1.18296 D25 -1.91461 0.00045 0.02258 -0.08697 -0.06482 -1.97943 D26 -0.75571 0.00014 0.01925 -0.07839 -0.05896 -0.81467 D27 2.37153 0.00030 0.02162 -0.08666 -0.06541 2.30612 D28 0.72546 0.00037 -0.01339 0.05428 0.04189 0.76735 D29 -2.37876 -0.00022 -0.01503 0.04203 0.02729 -2.35147 D30 -1.85189 0.00044 0.03447 -0.10928 -0.07463 -1.92652 D31 2.31910 0.00101 0.01601 -0.03561 -0.01942 2.29968 D32 -1.85189 0.00044 0.03447 -0.10928 -0.07463 -1.92652 D33 2.31910 0.00101 0.01601 -0.03562 -0.01942 2.29968 D34 0.87652 0.00037 -0.02020 0.07483 0.05595 0.93247 D35 -3.11433 -0.00030 -0.00266 0.00604 0.00422 -3.11010 D36 0.06654 -0.00092 -0.00439 -0.00691 -0.01118 0.05536 D37 -2.28014 0.00055 -0.01772 0.06617 0.04924 -2.23090 D38 0.01220 -0.00012 -0.00018 -0.00262 -0.00249 0.00971 D39 -3.09012 -0.00074 -0.00192 -0.01557 -0.01789 -3.10801 D40 0.72546 0.00037 -0.01339 0.05428 0.04189 0.76735 D41 -2.37876 -0.00022 -0.01503 0.04203 0.02729 -2.35147 Item Value Threshold Converged? Maximum Force 0.002824 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.115649 0.001800 NO RMS Displacement 0.038696 0.001200 NO Predicted change in Energy=-6.364325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327182 -0.034905 1.072109 2 1 0 -1.808295 0.116120 2.023349 3 6 0 -0.265956 0.997716 0.742163 4 1 0 0.575327 0.879126 1.420028 5 1 0 -0.690959 1.974294 0.960001 6 6 0 0.248557 1.022969 -0.713751 7 1 0 -0.590697 0.909094 -1.394932 8 1 0 0.656401 2.012628 -0.903549 9 6 0 -1.703595 -1.041058 0.310717 10 1 0 -1.222881 -1.234952 -0.626927 11 1 0 -2.485235 -1.713380 0.607006 12 6 0 1.327557 0.018851 -1.072744 13 1 0 1.805725 0.205310 -2.019171 14 6 0 1.721660 -1.001881 -0.340256 15 1 0 2.514838 -1.651741 -0.655401 16 1 0 1.244636 -1.230791 0.591359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076632 0.000000 3 C 1.517026 2.190310 0.000000 4 H 2.139168 2.574457 1.086886 0.000000 5 H 2.110503 2.414945 1.087100 1.736231 0.000000 6 C 2.606021 3.541854 1.544360 2.163443 2.142232 7 H 2.742232 3.714296 2.163443 3.047049 2.586583 8 H 3.468460 4.270621 2.142232 2.586583 2.299928 9 C 1.316719 2.069572 2.531709 3.179805 3.246436 10 H 2.082719 3.031842 2.788354 3.448609 3.619467 11 H 2.091575 2.410673 3.506210 4.092570 4.116183 12 C 3.413345 4.407814 2.606021 2.742232 3.468460 13 H 4.407813 5.423197 3.541855 3.714296 4.270621 14 C 3.496463 4.392851 3.020040 2.819729 4.045865 15 H 4.512158 5.384284 4.087251 3.804524 5.102430 16 H 2.876719 3.631137 2.696456 2.363561 3.762312 6 7 8 9 10 6 C 0.000000 7 H 1.086886 0.000000 8 H 1.087100 1.736231 0.000000 9 C 3.020040 2.819729 4.045865 0.000000 10 H 2.696456 2.363561 3.762312 1.071382 0.000000 11 H 4.087251 3.804524 5.102430 1.072737 1.828940 12 C 1.517026 2.139168 2.110503 3.496463 2.876718 13 H 2.190310 2.574457 2.414945 4.392851 3.631136 14 C 2.531709 3.179806 3.246435 3.486786 2.967629 15 H 3.506210 4.092570 4.116183 4.370526 3.760992 16 H 2.788354 3.448609 3.619466 2.967630 2.751886 11 12 13 14 15 11 H 0.000000 12 C 4.512158 0.000000 13 H 5.384284 1.076632 0.000000 14 C 4.370526 1.316719 2.069572 0.000000 15 H 5.157344 2.091575 2.410673 1.072737 0.000000 16 H 3.760993 2.082719 3.031842 1.071381 1.828940 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679967 -0.008808 0.300736 2 1 0 -2.557399 0.159958 0.901374 3 6 0 -0.576127 1.009704 0.514140 4 1 0 -0.166986 0.893455 1.514346 5 1 0 -1.039283 1.992960 0.492247 6 6 0 0.576127 1.009704 -0.514140 7 1 0 0.166986 0.893455 -1.514346 8 1 0 1.039283 1.992960 -0.492247 9 6 0 -1.657835 -1.022392 -0.539446 10 1 0 -0.787920 -1.233824 -1.128007 11 1 0 -2.495229 -1.683575 -0.650678 12 6 0 1.679967 -0.008808 -0.300736 13 1 0 2.557399 0.159957 -0.901374 14 6 0 1.657835 -1.022392 0.539446 15 1 0 2.495229 -1.683575 0.650678 16 1 0 0.787921 -1.233823 1.128008 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3958255 2.5713038 2.1155034 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4400982049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list 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=4687201. SCF Done: E(RHF) = -231.686984400 A.U. after 10 cycles Convg = 0.6687D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087220 -0.000079565 -0.001199744 2 1 -0.000134250 -0.000217004 0.000147930 3 6 -0.000295859 0.000165985 0.000454883 4 1 -0.000011957 0.000072946 -0.000191593 5 1 -0.000239799 -0.000169076 -0.000116198 6 6 0.000292805 0.000184027 -0.000449889 7 1 0.000010729 0.000067651 0.000193598 8 1 0.000242742 -0.000168112 0.000111390 9 6 0.002523484 0.002056602 0.000586403 10 1 -0.002000254 -0.001397744 -0.001715069 11 1 0.000244702 -0.000408333 0.000363031 12 6 0.000088892 -0.000112203 0.001197000 13 1 0.000137979 -0.000210323 -0.000154025 14 6 -0.002559128 0.002028150 -0.000528158 15 1 -0.000237628 -0.000402026 -0.000374578 16 1 0.002024763 -0.001410975 0.001675019 ------------------------------------------------------------------- Cartesian Forces: Max 0.002559128 RMS 0.000961772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001568758 RMS 0.000443667 Search for a local minimum. Step number 17 out of a maximum of 99 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 16 17 DE= -7.95D-04 DEPred=-6.36D-04 R= 1.25D+00 SS= 1.41D+00 RLast= 4.86D-01 DXNew= 4.6005D+00 1.4576D+00 Trust test= 1.25D+00 RLast= 4.86D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00090 0.00336 0.00886 0.01342 0.01614 Eigenvalues --- 0.01956 0.02514 0.03302 0.03692 0.04514 Eigenvalues --- 0.04637 0.04936 0.05314 0.05416 0.07941 Eigenvalues --- 0.09549 0.09897 0.10484 0.11238 0.12579 Eigenvalues --- 0.13927 0.15412 0.15997 0.16344 0.19726 Eigenvalues --- 0.21051 0.26253 0.27364 0.28573 0.33319 Eigenvalues --- 0.34099 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37268 0.37397 0.37633 0.49354 Eigenvalues --- 0.51000 0.67546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.54125784D-05. Matrix for removal 2 Erem= -231.684221393256 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.98001 0.00000 0.00000 0.00000 0.01999 Point # 5 is marked for removal RFO step: Lambda=-8.26998498D-04 EMin= 8.97725194D-04 Iteration 1 RMS(Cart)= 0.03940311 RMS(Int)= 0.00928946 Iteration 2 RMS(Cart)= 0.00826375 RMS(Int)= 0.00047555 Iteration 3 RMS(Cart)= 0.00006510 RMS(Int)= 0.00047351 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00047351 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03454 0.00016 0.00002 0.00124 0.00126 2.03580 R2 2.86676 -0.00032 0.00009 -0.00339 -0.00344 2.86333 R3 2.48824 -0.00082 -0.00002 -0.00185 -0.00176 2.48648 R4 2.05392 -0.00014 -0.00005 -0.00069 -0.00074 2.05318 R5 2.05432 -0.00008 -0.00011 0.00046 0.00036 2.05468 R6 2.91842 -0.00007 0.00040 -0.00737 -0.00725 2.91116 R7 2.05392 -0.00014 -0.00005 -0.00069 -0.00074 2.05318 R8 2.05432 -0.00008 -0.00011 0.00046 0.00036 2.05468 R9 2.86676 -0.00032 0.00009 -0.00339 -0.00344 2.86333 R10 2.02462 0.00011 -0.00001 -0.00004 0.00000 2.02462 R11 2.02718 0.00018 0.00002 0.00082 0.00085 2.02803 R12 5.60801 -0.00069 -0.00715 0.13476 0.12789 5.73589 R13 5.60801 -0.00069 -0.00715 0.13476 0.12789 5.73589 R14 5.20031 0.00157 -0.01918 0.33591 0.31630 5.51661 R15 2.03454 0.00016 0.00002 0.00124 0.00126 2.03580 R16 2.48824 -0.00082 -0.00002 -0.00185 -0.00176 2.48648 R17 2.02718 0.00018 0.00002 0.00082 0.00085 2.02803 R18 2.02462 0.00011 -0.00001 -0.00004 0.00000 2.02462 A1 1.99247 0.00009 0.00006 -0.00278 -0.00250 1.98997 A2 2.08328 -0.00037 -0.00030 -0.00663 -0.00671 2.07657 A3 2.20726 0.00028 0.00024 0.00938 0.00919 2.21645 A4 1.90874 0.00001 -0.00005 -0.00018 0.00014 1.90888 A5 1.86964 0.00017 0.00001 0.00039 0.00061 1.87025 A6 2.03670 -0.00031 -0.00010 -0.00408 -0.00513 2.03157 A7 1.85006 0.00005 0.00018 0.00194 0.00200 1.85206 A8 1.90908 -0.00001 -0.00013 -0.00149 -0.00153 1.90755 A9 1.88018 0.00013 0.00013 0.00413 0.00469 1.88487 A10 1.90908 -0.00001 -0.00013 -0.00149 -0.00153 1.90755 A11 1.88018 0.00013 0.00013 0.00413 0.00469 1.88487 A12 2.03670 -0.00031 -0.00010 -0.00408 -0.00513 2.03157 A13 1.85006 0.00005 0.00018 0.00194 0.00200 1.85206 A14 1.90874 0.00001 -0.00005 -0.00018 0.00014 1.90888 A15 1.86964 0.00017 0.00001 0.00039 0.00061 1.87025 A16 2.11308 0.00100 0.00038 0.01677 0.01712 2.13020 A17 2.12645 -0.00015 -0.00023 -0.00884 -0.00994 2.11651 A18 1.27674 0.00017 0.00469 -0.05586 -0.05095 1.22579 A19 2.04343 -0.00085 -0.00015 -0.00772 -0.00701 2.03641 A20 2.28854 -0.00064 0.00128 -0.03159 -0.03168 2.25686 A21 1.92457 -0.00123 0.00435 -0.09127 -0.08699 1.83758 A22 1.99247 0.00009 0.00006 -0.00278 -0.00250 1.98997 A23 2.20726 0.00028 0.00024 0.00938 0.00919 2.21645 A24 2.08328 -0.00037 -0.00030 -0.00663 -0.00671 2.07657 A25 1.27674 0.00017 0.00469 -0.05586 -0.05095 1.22579 A26 2.28854 -0.00064 0.00128 -0.03159 -0.03168 2.25686 A27 2.12645 -0.00015 -0.00023 -0.00884 -0.00994 2.11651 A28 2.11308 0.00100 0.00038 0.01677 0.01712 2.13020 A29 2.04343 -0.00085 -0.00015 -0.00772 -0.00701 2.03641 A30 1.92457 -0.00123 0.00435 -0.09127 -0.08699 1.83758 D1 1.18296 0.00009 0.00587 -0.07743 -0.07157 1.11139 D2 -0.81467 -0.00006 0.00568 -0.07982 -0.07430 -0.88897 D3 -2.92239 -0.00015 0.00558 -0.08279 -0.07749 -2.99988 D4 -1.97943 0.00021 0.00663 -0.07907 -0.07254 -2.05198 D5 2.30612 0.00006 0.00644 -0.08145 -0.07528 2.23084 D6 0.19840 -0.00004 0.00633 -0.08442 -0.07846 0.11994 D7 -3.10801 -0.00034 -0.00027 -0.01097 -0.01168 -3.11969 D8 0.00971 -0.00014 -0.00013 -0.00018 -0.00021 0.00951 D9 -2.23090 0.00054 -0.00491 0.06894 0.06393 -2.16697 D10 0.05536 -0.00047 -0.00106 -0.00932 -0.01072 0.04464 D11 -3.11010 -0.00027 -0.00091 0.00148 0.00076 -3.10935 D12 0.93247 0.00041 -0.00570 0.07059 0.06489 0.99736 D13 0.73668 0.00023 -0.00366 0.06435 0.06057 0.79725 D14 2.74007 0.00034 -0.00345 0.06808 0.06466 2.80473 D15 -1.44098 0.00046 -0.00340 0.06905 0.06564 -1.37535 D16 2.91434 0.00000 -0.00392 0.05966 0.05551 2.96985 D17 -1.36545 0.00011 -0.00371 0.06339 0.05959 -1.30586 D18 0.73668 0.00023 -0.00366 0.06435 0.06057 0.79725 D19 -1.36545 0.00011 -0.00371 0.06339 0.05959 -1.30586 D20 0.63794 0.00023 -0.00350 0.06712 0.06368 0.70162 D21 2.74007 0.00034 -0.00345 0.06808 0.06466 2.80473 D22 -2.92239 -0.00015 0.00558 -0.08279 -0.07749 -2.99988 D23 0.19840 -0.00004 0.00633 -0.08442 -0.07846 0.11994 D24 1.18296 0.00009 0.00587 -0.07743 -0.07157 1.11139 D25 -1.97943 0.00021 0.00663 -0.07907 -0.07254 -2.05198 D26 -0.81467 -0.00006 0.00568 -0.07982 -0.07430 -0.88898 D27 2.30612 0.00006 0.00644 -0.08145 -0.07528 2.23084 D28 0.76735 0.00013 -0.00359 0.04427 0.04027 0.80762 D29 -2.35147 -0.00007 -0.00373 0.03400 0.02935 -2.32212 D30 -1.92652 0.00055 0.00881 -0.07794 -0.06803 -1.99455 D31 2.29968 0.00069 0.00381 -0.01618 -0.01370 2.28597 D32 -1.92652 0.00055 0.00881 -0.07794 -0.06803 -1.99455 D33 2.29968 0.00069 0.00381 -0.01618 -0.01370 2.28597 D34 0.93247 0.00041 -0.00570 0.07059 0.06489 0.99736 D35 -3.11010 -0.00027 -0.00091 0.00148 0.00076 -3.10935 D36 0.05536 -0.00047 -0.00106 -0.00932 -0.01072 0.04464 D37 -2.23090 0.00054 -0.00491 0.06894 0.06393 -2.16697 D38 0.00971 -0.00014 -0.00013 -0.00018 -0.00021 0.00951 D39 -3.10801 -0.00034 -0.00027 -0.01097 -0.01168 -3.11969 D40 0.76735 0.00013 -0.00359 0.04427 0.04027 0.80762 D41 -2.35147 -0.00007 -0.00373 0.03400 0.02935 -2.32212 Item Value Threshold Converged? Maximum Force 0.001569 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.131296 0.001800 NO RMS Displacement 0.044848 0.001200 NO Predicted change in Energy=-5.265407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301892 -0.054417 1.062710 2 1 0 -1.743861 0.047255 2.039899 3 6 0 -0.271491 1.008080 0.738322 4 1 0 0.567227 0.917672 1.423047 5 1 0 -0.728583 1.972376 0.946646 6 6 0 0.253911 1.033314 -0.709615 7 1 0 -0.583272 0.947846 -1.396848 8 1 0 0.694056 2.010987 -0.890245 9 6 0 -1.703208 -1.033192 0.280253 10 1 0 -1.283444 -1.191893 -0.692617 11 1 0 -2.464383 -1.721280 0.594698 12 6 0 1.302614 -0.001360 -1.063911 13 1 0 1.742498 0.135831 -2.037694 14 6 0 1.721143 -0.994896 -0.309581 15 1 0 2.494130 -1.660351 -0.643329 16 1 0 1.304454 -1.188572 0.658264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077298 0.000000 3 C 1.515208 2.187501 0.000000 4 H 2.137382 2.545438 1.086494 0.000000 5 H 2.109513 2.435586 1.087290 1.737378 0.000000 6 C 2.597079 3.538818 1.540521 2.158654 2.142506 7 H 2.751431 3.737548 2.158654 3.045713 2.561786 8 H 3.473289 4.287823 2.142506 2.561786 2.323696 9 C 1.315787 2.065278 2.535041 3.204173 3.229151 10 H 2.091737 3.035476 2.812741 3.514438 3.606612 11 H 2.085390 2.394884 3.504113 4.103765 4.096335 12 C 3.362853 4.349369 2.597079 2.751431 3.473289 13 H 4.349369 5.365567 3.538818 3.737548 4.287823 14 C 3.450569 4.314208 3.013404 2.826913 4.047712 15 H 4.460872 5.298698 4.083889 3.824797 5.109854 16 H 2.871049 3.567690 2.704680 2.358953 3.769350 6 7 8 9 10 6 C 0.000000 7 H 1.086494 0.000000 8 H 1.087290 1.737378 0.000000 9 C 3.013404 2.826913 4.047712 0.000000 10 H 2.704680 2.358954 3.769350 1.071384 0.000000 11 H 4.083889 3.824797 5.109854 1.073186 1.825390 12 C 1.515208 2.137382 2.109513 3.450568 2.871049 13 H 2.187501 2.545438 2.435586 4.314207 3.567689 14 C 2.535041 3.204173 3.229151 3.474990 3.035304 15 H 3.504113 4.103765 4.096335 4.343269 3.806829 16 H 2.812741 3.514438 3.606612 3.035304 2.919265 11 12 13 14 15 11 H 0.000000 12 C 4.460872 0.000000 13 H 5.298697 1.077298 0.000000 14 C 4.343269 1.315787 2.065278 0.000000 15 H 5.111094 2.085390 2.394884 1.073186 0.000000 16 H 3.806830 2.091737 3.035476 1.071384 1.825390 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651630 -0.028220 0.315141 2 1 0 -2.503947 0.091229 0.963107 3 6 0 -0.575800 1.020513 0.511621 4 1 0 -0.165547 0.932562 1.513832 5 1 0 -1.062949 1.991633 0.469074 6 6 0 0.575800 1.020513 -0.511621 7 1 0 0.165547 0.932562 -1.513832 8 1 0 1.062949 1.991633 -0.469074 9 6 0 -1.646210 -1.014513 -0.555772 10 1 0 -0.816298 -1.190726 -1.210034 11 1 0 -2.475156 -1.691379 -0.635941 12 6 0 1.651630 -0.028220 -0.315141 13 1 0 2.503947 0.091228 -0.963107 14 6 0 1.646210 -1.014513 0.555772 15 1 0 2.475156 -1.691379 0.635941 16 1 0 0.816298 -1.190726 1.210035 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3269867 2.6063068 2.1483338 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8146692279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list 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=4687201. SCF Done: E(RHF) = -231.687543145 A.U. after 11 cycles Convg = 0.3046D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121192 0.000357641 0.000593723 2 1 0.000134702 -0.000144755 -0.000072803 3 6 -0.000275097 -0.000062378 -0.000014216 4 1 -0.000066434 0.000031717 0.000263253 5 1 0.000041667 0.000048622 -0.000117804 6 6 0.000276145 -0.000057950 0.000012498 7 1 0.000065804 0.000040365 -0.000262225 8 1 -0.000042479 0.000044509 0.000119132 9 6 0.000170930 0.000939069 -0.000060580 10 1 -0.000644312 -0.000641840 -0.000736453 11 1 0.000288369 -0.000530610 0.000034162 12 6 0.000114787 0.000376478 -0.000583247 13 1 -0.000132137 -0.000149100 0.000068612 14 6 -0.000187271 0.000933836 0.000087290 15 1 -0.000279074 -0.000534369 -0.000049350 16 1 0.000655591 -0.000651238 0.000718008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939069 RMS 0.000374278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000497476 RMS 0.000196096 Search for a local minimum. Step number 18 out of a maximum of 99 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 17 18 DE= -5.59D-04 DEPred=-5.27D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 5.38D-01 DXNew= 4.6005D+00 1.6151D+00 Trust test= 1.06D+00 RLast= 5.38D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00100 0.00342 0.00932 0.01375 0.01617 Eigenvalues --- 0.02019 0.02501 0.03337 0.03899 0.03917 Eigenvalues --- 0.04653 0.05071 0.05394 0.05557 0.07884 Eigenvalues --- 0.09561 0.09851 0.10446 0.11226 0.12550 Eigenvalues --- 0.13697 0.15166 0.15996 0.16350 0.20230 Eigenvalues --- 0.20710 0.26364 0.27169 0.28588 0.33385 Eigenvalues --- 0.34829 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37267 0.37410 0.37625 0.48928 Eigenvalues --- 0.51052 0.67629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.71706743D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68003 -0.68589 0.02863 0.28789 -0.31066 Iteration 1 RMS(Cart)= 0.04889490 RMS(Int)= 0.00935913 Iteration 2 RMS(Cart)= 0.00827227 RMS(Int)= 0.00373579 Iteration 3 RMS(Cart)= 0.00003875 RMS(Int)= 0.00373556 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00373556 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03580 -0.00013 0.00044 -0.00049 -0.00005 2.03575 R2 2.86333 0.00001 -0.00336 0.00153 -0.00185 2.86148 R3 2.48648 0.00035 -0.00062 0.00043 0.00176 2.48824 R4 2.05318 0.00011 0.00010 0.00034 0.00044 2.05362 R5 2.05468 0.00000 0.00120 -0.00035 0.00085 2.05553 R6 2.91116 0.00039 -0.00712 0.00305 -0.00632 2.90484 R7 2.05318 0.00011 0.00010 0.00034 0.00044 2.05362 R8 2.05468 0.00000 0.00120 -0.00035 0.00085 2.05553 R9 2.86333 0.00001 -0.00336 0.00153 -0.00185 2.86148 R10 2.02462 0.00032 0.00100 -0.00011 0.00193 2.02655 R11 2.02803 0.00015 0.00047 0.00019 0.00067 2.02869 R12 5.73589 -0.00007 0.10808 0.01159 0.12049 5.85638 R13 5.73589 -0.00007 0.10808 0.01159 0.12049 5.85638 R14 5.51661 0.00047 0.29244 0.01760 0.30716 5.82377 R15 2.03580 -0.00013 0.00044 -0.00049 -0.00005 2.03575 R16 2.48648 0.00035 -0.00062 0.00043 0.00176 2.48824 R17 2.02803 0.00015 0.00047 0.00019 0.00067 2.02869 R18 2.02462 0.00032 0.00100 -0.00011 0.00193 2.02655 A1 1.98997 0.00015 -0.00173 0.00088 0.00058 1.99055 A2 2.07657 0.00004 -0.00101 -0.00060 -0.00031 2.07626 A3 2.21645 -0.00018 0.00275 -0.00020 -0.00027 2.21618 A4 1.90888 -0.00023 0.00012 -0.00188 -0.00099 1.90790 A5 1.87025 0.00011 0.00050 -0.00007 0.00442 1.87467 A6 2.03157 0.00012 -0.00161 0.00241 -0.00673 2.02484 A7 1.85206 -0.00002 -0.00064 -0.00106 -0.00264 1.84942 A8 1.90755 0.00013 0.00049 0.00149 0.00334 1.91089 A9 1.88487 -0.00013 0.00122 -0.00123 0.00292 1.88779 A10 1.90755 0.00013 0.00049 0.00149 0.00334 1.91089 A11 1.88487 -0.00013 0.00122 -0.00123 0.00292 1.88779 A12 2.03157 0.00012 -0.00161 0.00241 -0.00673 2.02484 A13 1.85206 -0.00002 -0.00064 -0.00106 -0.00264 1.84942 A14 1.90888 -0.00023 0.00012 -0.00188 -0.00099 1.90790 A15 1.87025 0.00011 0.00050 -0.00007 0.00442 1.87467 A16 2.13020 0.00046 0.00735 0.00013 0.00596 2.13615 A17 2.11651 0.00004 -0.00417 0.00177 -0.00632 2.11020 A18 1.22579 0.00021 -0.05924 -0.00032 -0.06304 1.16275 A19 2.03641 -0.00050 -0.00320 -0.00193 0.00035 2.03677 A20 2.25686 -0.00039 -0.02792 -0.00624 -0.03832 2.21854 A21 1.83758 -0.00031 -0.07656 -0.00267 -0.08520 1.75237 A22 1.98997 0.00015 -0.00173 0.00088 0.00058 1.99055 A23 2.21645 -0.00018 0.00275 -0.00020 -0.00027 2.21618 A24 2.07657 0.00004 -0.00101 -0.00060 -0.00031 2.07626 A25 1.22579 0.00021 -0.05924 -0.00032 -0.06304 1.16275 A26 2.25686 -0.00039 -0.02792 -0.00624 -0.03832 2.21854 A27 2.11651 0.00004 -0.00417 0.00177 -0.00632 2.11020 A28 2.13020 0.00046 0.00735 0.00013 0.00596 2.13615 A29 2.03641 -0.00050 -0.00320 -0.00193 0.00035 2.03677 A30 1.83758 -0.00031 -0.07656 -0.00267 -0.08520 1.75237 D1 1.11139 -0.00016 -0.08189 -0.01044 -0.09279 1.01860 D2 -0.88897 -0.00008 -0.08146 -0.00822 -0.09153 -0.98050 D3 -2.99988 -0.00009 -0.08236 -0.00816 -0.09423 -3.09411 D4 -2.05198 -0.00010 -0.08857 -0.00628 -0.09281 -2.14479 D5 2.23084 -0.00002 -0.08814 -0.00406 -0.09155 2.13929 D6 0.11994 -0.00002 -0.08905 -0.00400 -0.09426 0.02568 D7 -3.11969 -0.00002 -0.00183 0.00036 -0.00229 -3.12198 D8 0.00951 -0.00019 0.00082 -0.00264 -0.00256 0.00695 D9 -2.16697 0.00016 0.07043 0.00485 0.07103 -2.09595 D10 0.04464 -0.00009 0.00510 -0.00400 -0.00228 0.04236 D11 -3.10935 -0.00025 0.00775 -0.00700 -0.00254 -3.11189 D12 0.99736 0.00010 0.07736 0.00049 0.07104 1.06840 D13 0.79725 0.00010 0.06216 0.00591 0.06993 0.86718 D14 2.80473 0.00009 0.06232 0.00477 0.07013 2.87486 D15 -1.37535 0.00022 0.06282 0.00535 0.07360 -1.30175 D16 2.96985 -0.00001 0.06151 0.00646 0.06625 3.03610 D17 -1.30586 -0.00003 0.06166 0.00533 0.06646 -1.23940 D18 0.79725 0.00010 0.06216 0.00591 0.06993 0.86718 D19 -1.30586 -0.00003 0.06166 0.00533 0.06646 -1.23940 D20 0.70162 -0.00005 0.06182 0.00419 0.06666 0.76828 D21 2.80473 0.00009 0.06232 0.00477 0.07013 2.87486 D22 -2.99988 -0.00009 -0.08236 -0.00816 -0.09423 -3.09411 D23 0.11994 -0.00002 -0.08905 -0.00400 -0.09426 0.02568 D24 1.11139 -0.00016 -0.08189 -0.01044 -0.09279 1.01860 D25 -2.05198 -0.00010 -0.08857 -0.00628 -0.09281 -2.14479 D26 -0.88898 -0.00008 -0.08146 -0.00822 -0.09153 -0.98050 D27 2.23084 -0.00002 -0.08814 -0.00406 -0.09155 2.13929 D28 0.80762 0.00000 0.04531 0.00492 0.04128 0.84889 D29 -2.32212 0.00015 0.04277 0.00776 0.04158 -2.28055 D30 -1.99455 0.00024 -0.09770 -0.00345 -0.09511 -2.08966 D31 2.28597 0.00002 -0.03370 -0.00561 -0.04719 2.23878 D32 -1.99455 0.00024 -0.09770 -0.00345 -0.09511 -2.08966 D33 2.28597 0.00002 -0.03370 -0.00561 -0.04719 2.23878 D34 0.99736 0.00010 0.07736 0.00049 0.07104 1.06840 D35 -3.10935 -0.00025 0.00775 -0.00700 -0.00254 -3.11189 D36 0.04464 -0.00009 0.00510 -0.00400 -0.00228 0.04236 D37 -2.16697 0.00016 0.07043 0.00485 0.07103 -2.09595 D38 0.00951 -0.00019 0.00082 -0.00264 -0.00256 0.00695 D39 -3.11969 -0.00002 -0.00183 0.00036 -0.00229 -3.12198 D40 0.80762 0.00000 0.04531 0.00492 0.04128 0.84889 D41 -2.32212 0.00015 0.04277 0.00776 0.04158 -2.28055 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.165454 0.001800 NO RMS Displacement 0.054424 0.001200 NO Predicted change in Energy=-1.001843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270392 -0.079013 1.055665 2 1 0 -1.658823 -0.039428 2.059692 3 6 0 -0.275968 1.016987 0.735054 4 1 0 0.557777 0.960337 1.429774 5 1 0 -0.765337 1.968266 0.931950 6 6 0 0.258232 1.042201 -0.706093 7 1 0 -0.574569 0.990844 -1.402354 8 1 0 0.730880 2.007101 -0.875662 9 6 0 -1.700629 -1.020829 0.242262 10 1 0 -1.338462 -1.122095 -0.762045 11 1 0 -2.431655 -1.737299 0.565924 12 6 0 1.271550 -0.026692 -1.057578 13 1 0 1.658980 0.048276 -2.059971 14 6 0 1.718358 -0.983668 -0.271254 15 1 0 2.461694 -1.677753 -0.615032 16 1 0 1.358264 -1.119833 0.729668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077272 0.000000 3 C 1.514228 2.187000 0.000000 4 H 2.135979 2.511900 1.086727 0.000000 5 H 2.112282 2.470011 1.087742 1.736197 0.000000 6 C 2.587973 3.534768 1.537175 2.158323 2.142072 7 H 2.769588 3.771316 2.158323 3.050260 2.537857 8 H 3.476634 4.302937 2.142072 2.537857 2.346835 9 C 1.316718 2.065901 2.534798 3.230418 3.207043 10 H 2.096836 3.039242 2.818842 3.568797 3.570493 11 H 2.082857 2.389849 3.501669 4.118274 4.079436 12 C 3.306055 4.278389 2.587973 2.769588 3.476634 13 H 4.278389 5.290286 3.534768 3.771316 4.302937 14 C 3.392895 4.210729 2.998768 2.831890 4.041083 15 H 4.390405 5.178504 4.071750 3.842610 5.108848 16 H 2.845947 3.469734 2.690120 2.336244 3.753259 6 7 8 9 10 6 C 0.000000 7 H 1.086727 0.000000 8 H 1.087742 1.736197 0.000000 9 C 2.998768 2.831890 4.041083 0.000000 10 H 2.690119 2.336245 3.753259 1.072405 0.000000 11 H 4.071749 3.842610 5.108848 1.073539 1.826759 12 C 1.514228 2.135979 2.112282 3.392895 2.845946 13 H 2.187000 2.511899 2.470011 4.210729 3.469733 14 C 2.534798 3.230418 3.207043 3.457535 3.099062 15 H 3.501669 4.118274 4.079436 4.300166 3.843378 16 H 2.818842 3.568798 3.570492 3.099063 3.081808 11 12 13 14 15 11 H 0.000000 12 C 4.390405 0.000000 13 H 5.178504 1.077272 0.000000 14 C 4.300166 1.316718 2.065901 0.000000 15 H 5.034189 2.082857 2.389849 1.073539 0.000000 16 H 3.843379 2.096836 3.039242 1.072405 1.826759 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.618850 -0.052258 0.334401 2 1 0 -2.433333 0.005026 1.037147 3 6 0 -0.574835 1.030340 0.510188 4 1 0 -0.166852 0.976328 1.515975 5 1 0 -1.085534 1.988563 0.445562 6 6 0 0.574835 1.030340 -0.510188 7 1 0 0.166852 0.976328 -1.515976 8 1 0 1.085534 1.988563 -0.445562 9 6 0 -1.629367 -1.001787 -0.577756 10 1 0 -0.838814 -1.120519 -1.292585 11 1 0 -2.436948 -1.707163 -0.630117 12 6 0 1.618850 -0.052258 -0.334401 13 1 0 2.433333 0.005026 -1.037147 14 6 0 1.629367 -1.001787 0.577756 15 1 0 2.436948 -1.707163 0.630117 16 1 0 0.838815 -1.120519 1.292586 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2520696 2.6514020 2.1950510 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3227936590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list 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=4687201. SCF Done: E(RHF) = -231.687636981 A.U. after 11 cycles Convg = 0.3524D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000660373 -0.000494490 -0.000059595 2 1 -0.000114003 -0.000100412 -0.000155001 3 6 -0.000528544 0.000234566 0.000397296 4 1 -0.000062140 -0.000213587 -0.000169394 5 1 -0.000085859 -0.000036275 -0.000137526 6 6 0.000524272 0.000254987 -0.000390316 7 1 0.000065900 -0.000217213 0.000163250 8 1 0.000086514 -0.000038677 0.000136457 9 6 -0.000133932 0.001589131 0.001062038 10 1 -0.000647790 -0.000528941 0.000562964 11 1 0.000247900 -0.000480260 -0.000592871 12 6 0.000668912 -0.000484390 0.000045637 13 1 0.000115777 -0.000102786 0.000152102 14 6 0.000105928 0.001620855 -0.001016255 15 1 -0.000239333 -0.000501219 0.000578872 16 1 0.000656772 -0.000501289 -0.000577659 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620855 RMS 0.000526798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000937505 RMS 0.000319252 Search for a local minimum. Step number 19 out of a maximum of 99 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 18 19 DE= -9.38D-05 DEPred=-1.00D-04 R= 9.37D-01 SS= 1.41D+00 RLast= 5.87D-01 DXNew= 4.6005D+00 1.7622D+00 Trust test= 9.37D-01 RLast= 5.87D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00106 0.00351 0.00985 0.01398 0.01631 Eigenvalues --- 0.02091 0.02558 0.03370 0.03932 0.04118 Eigenvalues --- 0.04601 0.05091 0.05481 0.05496 0.08334 Eigenvalues --- 0.09753 0.09856 0.10395 0.11300 0.12511 Eigenvalues --- 0.13761 0.14901 0.15996 0.16359 0.20330 Eigenvalues --- 0.20759 0.26406 0.26900 0.28617 0.33479 Eigenvalues --- 0.35380 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37281 0.37406 0.37612 0.48514 Eigenvalues --- 0.51164 0.67392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.54664072D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.46766 0.80729 -0.27000 0.00766 -0.01261 Iteration 1 RMS(Cart)= 0.01378861 RMS(Int)= 0.00029579 Iteration 2 RMS(Cart)= 0.00013030 RMS(Int)= 0.00027505 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00027505 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03575 -0.00011 0.00038 -0.00048 -0.00010 2.03565 R2 2.86148 0.00024 0.00004 0.00073 0.00074 2.86222 R3 2.48824 -0.00094 -0.00142 -0.00046 -0.00180 2.48644 R4 2.05362 -0.00014 -0.00044 0.00013 -0.00030 2.05332 R5 2.05553 -0.00002 -0.00034 -0.00001 -0.00036 2.05518 R6 2.90484 0.00072 0.00126 0.00269 0.00383 2.90867 R7 2.05362 -0.00014 -0.00044 0.00013 -0.00030 2.05332 R8 2.05553 -0.00002 -0.00034 -0.00001 -0.00036 2.05518 R9 2.86148 0.00024 0.00004 0.00073 0.00074 2.86222 R10 2.02655 -0.00028 -0.00106 0.00051 -0.00051 2.02604 R11 2.02869 -0.00003 -0.00013 0.00011 -0.00002 2.02867 R12 5.85638 0.00063 -0.02676 0.02490 -0.00173 5.85465 R13 5.85638 0.00063 -0.02676 0.02490 -0.00173 5.85465 R14 5.82377 -0.00031 -0.07096 0.03209 -0.03915 5.78462 R15 2.03575 -0.00011 0.00038 -0.00048 -0.00010 2.03565 R16 2.48824 -0.00094 -0.00142 -0.00046 -0.00180 2.48644 R17 2.02869 -0.00003 -0.00013 0.00011 -0.00002 2.02867 R18 2.02655 -0.00028 -0.00106 0.00051 -0.00051 2.02604 A1 1.99055 0.00025 -0.00102 0.00087 -0.00001 1.99054 A2 2.07626 -0.00011 -0.00167 -0.00042 -0.00196 2.07431 A3 2.21618 -0.00014 0.00269 -0.00043 0.00198 2.21816 A4 1.90790 -0.00026 0.00058 -0.00217 -0.00143 1.90647 A5 1.87467 -0.00005 -0.00219 0.00003 -0.00200 1.87266 A6 2.02484 0.00045 0.00214 0.00329 0.00491 2.02974 A7 1.84942 0.00018 0.00194 -0.00046 0.00140 1.85082 A8 1.91089 -0.00025 -0.00220 0.00041 -0.00173 1.90916 A9 1.88779 -0.00008 -0.00022 -0.00141 -0.00139 1.88640 A10 1.91089 -0.00025 -0.00220 0.00041 -0.00173 1.90916 A11 1.88779 -0.00008 -0.00022 -0.00141 -0.00139 1.88640 A12 2.02484 0.00045 0.00214 0.00329 0.00491 2.02974 A13 1.84942 0.00018 0.00194 -0.00046 0.00140 1.85082 A14 1.90790 -0.00026 0.00058 -0.00217 -0.00143 1.90647 A15 1.87467 -0.00005 -0.00219 0.00003 -0.00200 1.87266 A16 2.13615 0.00039 0.00147 0.00114 0.00252 2.13867 A17 2.11020 0.00034 0.00064 0.00247 0.00274 2.11294 A18 1.16275 0.00059 0.01831 -0.00256 0.01570 1.17845 A19 2.03677 -0.00073 -0.00206 -0.00365 -0.00525 2.03152 A20 2.21854 0.00001 0.01136 -0.00356 0.00701 2.22555 A21 1.75237 0.00036 0.02014 -0.00399 0.01596 1.76833 A22 1.99055 0.00025 -0.00102 0.00087 -0.00001 1.99054 A23 2.21618 -0.00014 0.00269 -0.00043 0.00198 2.21816 A24 2.07626 -0.00011 -0.00167 -0.00042 -0.00196 2.07431 A25 1.16275 0.00059 0.01831 -0.00256 0.01570 1.17845 A26 2.21854 0.00001 0.01136 -0.00356 0.00701 2.22555 A27 2.11020 0.00034 0.00064 0.00247 0.00274 2.11294 A28 2.13615 0.00039 0.00147 0.00114 0.00252 2.13867 A29 2.03677 -0.00073 -0.00206 -0.00365 -0.00525 2.03152 A30 1.75237 0.00036 0.02014 -0.00399 0.01596 1.76833 D1 1.01860 -0.00005 0.02828 -0.01112 0.01714 1.03574 D2 -0.98050 -0.00010 0.02687 -0.00949 0.01726 -0.96324 D3 -3.09411 -0.00025 0.02741 -0.00987 0.01734 -3.07677 D4 -2.14479 0.00007 0.02789 -0.00991 0.01798 -2.12680 D5 2.13929 0.00002 0.02648 -0.00828 0.01811 2.15740 D6 0.02568 -0.00014 0.02702 -0.00866 0.01819 0.04387 D7 -3.12198 0.00002 -0.00210 0.00094 -0.00137 -3.12335 D8 0.00695 -0.00016 0.00131 -0.00196 -0.00059 0.00636 D9 -2.09595 -0.00037 -0.01902 0.00372 -0.01547 -2.11141 D10 0.04236 -0.00010 -0.00170 -0.00034 -0.00227 0.04009 D11 -3.11189 -0.00028 0.00171 -0.00324 -0.00149 -3.11338 D12 1.06840 -0.00050 -0.01862 0.00244 -0.01637 1.05202 D13 0.86718 0.00010 -0.01963 0.00658 -0.01306 0.85412 D14 2.87486 0.00014 -0.01861 0.00548 -0.01306 2.86180 D15 -1.30175 0.00031 -0.02019 0.00666 -0.01343 -1.31517 D16 3.03610 -0.00011 -0.01906 0.00650 -0.01269 3.02341 D17 -1.23940 -0.00007 -0.01805 0.00541 -0.01269 -1.25209 D18 0.86718 0.00010 -0.01963 0.00658 -0.01306 0.85412 D19 -1.23940 -0.00007 -0.01805 0.00541 -0.01269 -1.25209 D20 0.76828 -0.00004 -0.01704 0.00431 -0.01269 0.75559 D21 2.87486 0.00014 -0.01861 0.00548 -0.01306 2.86180 D22 -3.09411 -0.00025 0.02741 -0.00987 0.01734 -3.07677 D23 0.02568 -0.00014 0.02702 -0.00866 0.01819 0.04387 D24 1.01860 -0.00005 0.02828 -0.01112 0.01714 1.03574 D25 -2.14479 0.00007 0.02789 -0.00991 0.01798 -2.12680 D26 -0.98050 -0.00010 0.02687 -0.00949 0.01726 -0.96324 D27 2.13929 0.00002 0.02648 -0.00828 0.01811 2.15740 D28 0.84889 -0.00015 -0.00990 0.00121 -0.00909 0.83980 D29 -2.28055 0.00001 -0.01317 0.00396 -0.00988 -2.29043 D30 -2.08966 0.00044 0.02975 -0.00352 0.02683 -2.06282 D31 2.23878 -0.00036 0.02045 -0.00558 0.01416 2.25295 D32 -2.08966 0.00044 0.02975 -0.00352 0.02683 -2.06282 D33 2.23878 -0.00036 0.02045 -0.00558 0.01416 2.25295 D34 1.06840 -0.00050 -0.01862 0.00244 -0.01637 1.05202 D35 -3.11189 -0.00028 0.00171 -0.00324 -0.00149 -3.11338 D36 0.04236 -0.00010 -0.00170 -0.00034 -0.00227 0.04009 D37 -2.09595 -0.00037 -0.01902 0.00372 -0.01547 -2.11141 D38 0.00695 -0.00016 0.00131 -0.00196 -0.00059 0.00636 D39 -3.12198 0.00002 -0.00210 0.00094 -0.00137 -3.12335 D40 0.84889 -0.00015 -0.00990 0.00121 -0.00909 0.83980 D41 -2.28055 0.00001 -0.01317 0.00396 -0.00988 -2.29043 Item Value Threshold Converged? Maximum Force 0.000938 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.042355 0.001800 NO RMS Displacement 0.013731 0.001200 NO Predicted change in Energy=-4.978546D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281015 -0.072599 1.057945 2 1 0 -1.681236 -0.018685 2.056604 3 6 0 -0.278154 1.015631 0.735297 4 1 0 0.554608 0.952448 1.430383 5 1 0 -0.761891 1.969674 0.931698 6 6 0 0.260443 1.040891 -0.706375 7 1 0 -0.571263 0.983031 -1.403187 8 1 0 0.727409 2.008442 -0.875371 9 6 0 -1.705855 -1.023812 0.254237 10 1 0 -1.335932 -1.142332 -0.745056 11 1 0 -2.442594 -1.734404 0.577863 12 6 0 1.282059 -0.020031 -1.059672 13 1 0 1.681029 0.069311 -2.056287 14 6 0 1.723632 -0.986217 -0.283307 15 1 0 2.472578 -1.674328 -0.626880 16 1 0 1.356083 -1.139619 0.712108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077219 0.000000 3 C 1.514620 2.187304 0.000000 4 H 2.135168 2.516793 1.086568 0.000000 5 H 2.110997 2.462556 1.087554 1.736838 0.000000 6 C 2.593988 3.539331 1.539202 2.158724 2.142681 7 H 2.770429 3.769035 2.158724 3.049203 2.541946 8 H 3.478823 4.302010 2.142681 2.541946 2.342011 9 C 1.315767 2.063835 2.535562 3.224688 3.211072 10 H 2.097179 3.038275 2.822613 3.562973 3.581286 11 H 2.083588 2.389567 3.503180 4.114508 4.082910 12 C 3.325119 4.300266 2.593988 2.770429 3.478823 13 H 4.300266 5.313044 3.539331 3.769035 4.302010 14 C 3.414903 4.243162 3.008670 2.839326 4.048623 15 H 4.415159 5.215017 4.081413 3.848492 5.115633 16 H 2.865733 3.505634 2.704879 2.352663 3.768519 6 7 8 9 10 6 C 0.000000 7 H 1.086568 0.000000 8 H 1.087554 1.736838 0.000000 9 C 3.008670 2.839326 4.048623 0.000000 10 H 2.704879 2.352664 3.768519 1.072136 0.000000 11 H 4.081413 3.848492 5.115633 1.073526 1.823558 12 C 1.514620 2.135168 2.110997 3.414903 2.865732 13 H 2.187304 2.516792 2.462556 4.243162 3.505633 14 C 2.535562 3.224688 3.211072 3.471563 3.098147 15 H 3.503180 4.114508 4.082910 4.319587 3.847302 16 H 2.822613 3.562974 3.581286 3.098148 3.061091 11 12 13 14 15 11 H 0.000000 12 C 4.415159 0.000000 13 H 5.215017 1.077219 0.000000 14 C 4.319587 1.315767 2.063835 0.000000 15 H 5.061020 2.083588 2.389567 1.073526 0.000000 16 H 3.847303 2.097179 3.038275 1.072136 1.823558 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629540 -0.046250 0.329700 2 1 0 -2.452398 0.025388 1.021202 3 6 0 -0.577417 1.028476 0.508798 4 1 0 -0.171592 0.967946 1.514915 5 1 0 -1.082808 1.989407 0.445847 6 6 0 0.577417 1.028476 -0.508798 7 1 0 0.171592 0.967946 -1.514915 8 1 0 1.082808 1.989407 -0.445847 9 6 0 -1.639073 -1.005084 -0.571294 10 1 0 -0.843565 -1.141064 -1.277093 11 1 0 -2.451537 -1.704533 -0.627253 12 6 0 1.629540 -0.046250 -0.329701 13 1 0 2.452398 0.025388 -1.021203 14 6 0 1.639073 -1.005083 0.571294 15 1 0 2.451537 -1.704532 0.627253 16 1 0 0.843566 -1.141063 1.277094 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2708551 2.6298997 2.1751366 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0296010506 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list 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=4687201. SCF Done: E(RHF) = -231.687689466 A.U. after 10 cycles Convg = 0.4842D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134033 0.000073341 0.000255386 2 1 0.000078517 0.000061211 -0.000021048 3 6 -0.000062599 -0.000096329 -0.000006087 4 1 0.000014777 -0.000068527 0.000018723 5 1 0.000061207 0.000097581 -0.000135424 6 6 0.000064271 -0.000095356 0.000003352 7 1 -0.000013583 -0.000068212 -0.000020672 8 1 -0.000062867 0.000092598 0.000138136 9 6 -0.000557322 0.000374761 -0.000197885 10 1 -0.000179456 -0.000138935 0.000252836 11 1 0.000178895 -0.000308854 -0.000130488 12 6 0.000132667 0.000082920 -0.000253157 13 1 -0.000079567 0.000059208 0.000022765 14 6 0.000550755 0.000378629 0.000208635 15 1 -0.000173445 -0.000315521 0.000121583 16 1 0.000181782 -0.000128515 -0.000256654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557322 RMS 0.000193552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000284479 RMS 0.000107047 Search for a local minimum. Step number 20 out of a maximum of 99 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 18 19 20 DE= -5.25D-05 DEPred=-4.98D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 1.06D-01 DXNew= 4.6005D+00 3.1928D-01 Trust test= 1.05D+00 RLast= 1.06D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00111 0.00326 0.00972 0.01397 0.01626 Eigenvalues --- 0.01994 0.02571 0.03351 0.04016 0.04081 Eigenvalues --- 0.04700 0.05093 0.05331 0.05471 0.07045 Eigenvalues --- 0.09727 0.09855 0.10460 0.11334 0.12541 Eigenvalues --- 0.13435 0.14953 0.15996 0.16506 0.20159 Eigenvalues --- 0.20659 0.26618 0.26972 0.29027 0.33527 Eigenvalues --- 0.35294 0.37210 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.37392 0.37623 0.48616 Eigenvalues --- 0.51132 0.69561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.88200740D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49472 -0.33795 -0.24465 0.10775 -0.01988 Iteration 1 RMS(Cart)= 0.00489293 RMS(Int)= 0.00002865 Iteration 2 RMS(Cart)= 0.00000728 RMS(Int)= 0.00002809 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002809 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03565 -0.00005 -0.00014 0.00008 -0.00006 2.03559 R2 2.86222 0.00004 0.00034 -0.00039 -0.00005 2.86217 R3 2.48644 0.00018 -0.00052 0.00051 0.00000 2.48644 R4 2.05332 0.00003 -0.00003 0.00007 0.00004 2.05336 R5 2.05518 0.00003 -0.00008 0.00009 0.00001 2.05519 R6 2.90867 -0.00003 0.00146 -0.00115 0.00030 2.90897 R7 2.05332 0.00003 -0.00003 0.00007 0.00004 2.05336 R8 2.05518 0.00003 -0.00008 0.00009 0.00001 2.05519 R9 2.86222 0.00004 0.00034 -0.00039 -0.00005 2.86217 R10 2.02604 -0.00014 -0.00001 -0.00023 -0.00024 2.02580 R11 2.02867 0.00004 0.00001 0.00015 0.00016 2.02883 R12 5.85465 0.00028 0.00936 0.02577 0.03513 5.88978 R13 5.85465 0.00028 0.00936 0.02577 0.03513 5.88978 R14 5.78462 -0.00009 0.00687 0.03183 0.03870 5.82332 R15 2.03565 -0.00005 -0.00014 0.00008 -0.00006 2.03559 R16 2.48644 0.00018 -0.00052 0.00051 0.00000 2.48644 R17 2.02867 0.00004 0.00001 0.00015 0.00016 2.02883 R18 2.02604 -0.00014 -0.00001 -0.00023 -0.00024 2.02580 A1 1.99054 -0.00003 0.00026 -0.00071 -0.00047 1.99007 A2 2.07431 0.00015 -0.00054 0.00074 0.00018 2.07449 A3 2.21816 -0.00011 0.00029 0.00000 0.00032 2.21848 A4 1.90647 -0.00008 -0.00086 0.00014 -0.00075 1.90572 A5 1.87266 0.00005 -0.00043 0.00085 0.00045 1.87311 A6 2.02974 0.00018 0.00175 -0.00046 0.00131 2.03105 A7 1.85082 0.00006 0.00014 0.00056 0.00070 1.85153 A8 1.90916 -0.00005 -0.00020 -0.00027 -0.00046 1.90870 A9 1.88640 -0.00017 -0.00052 -0.00072 -0.00125 1.88515 A10 1.90916 -0.00005 -0.00020 -0.00027 -0.00046 1.90870 A11 1.88640 -0.00017 -0.00052 -0.00072 -0.00125 1.88515 A12 2.02974 0.00018 0.00175 -0.00046 0.00131 2.03105 A13 1.85082 0.00006 0.00014 0.00056 0.00070 1.85153 A14 1.90647 -0.00008 -0.00086 0.00014 -0.00075 1.90572 A15 1.87266 0.00005 -0.00043 0.00085 0.00045 1.87311 A16 2.13867 0.00004 0.00084 0.00075 0.00159 2.14026 A17 2.11294 0.00015 0.00112 0.00039 0.00153 2.11447 A18 1.17845 0.00013 0.00135 -0.00392 -0.00259 1.17585 A19 2.03152 -0.00019 -0.00197 -0.00116 -0.00314 2.02838 A20 2.22555 -0.00007 -0.00011 -0.00108 -0.00111 2.22444 A21 1.76833 0.00015 0.00072 -0.00364 -0.00297 1.76536 A22 1.99054 -0.00003 0.00026 -0.00071 -0.00047 1.99007 A23 2.21816 -0.00011 0.00029 0.00000 0.00032 2.21848 A24 2.07431 0.00015 -0.00054 0.00074 0.00018 2.07449 A25 1.17845 0.00013 0.00135 -0.00392 -0.00259 1.17585 A26 2.22555 -0.00007 -0.00011 -0.00108 -0.00111 2.22444 A27 2.11294 0.00015 0.00112 0.00039 0.00153 2.11447 A28 2.13867 0.00004 0.00084 0.00075 0.00159 2.14026 A29 2.03152 -0.00019 -0.00197 -0.00116 -0.00314 2.02838 A30 1.76833 0.00015 0.00072 -0.00364 -0.00297 1.76536 D1 1.03574 -0.00004 -0.00094 -0.00151 -0.00246 1.03329 D2 -0.96324 -0.00010 -0.00045 -0.00269 -0.00314 -0.96637 D3 -3.07677 -0.00003 -0.00060 -0.00210 -0.00272 -3.07949 D4 -2.12680 0.00000 -0.00057 0.00033 -0.00021 -2.12701 D5 2.15740 -0.00005 -0.00008 -0.00084 -0.00089 2.15651 D6 0.04387 0.00001 -0.00023 -0.00026 -0.00047 0.04340 D7 -3.12335 0.00007 -0.00036 0.00045 0.00012 -3.12323 D8 0.00636 -0.00013 -0.00072 -0.00161 -0.00235 0.00401 D9 -2.11141 -0.00009 -0.00116 0.00148 0.00031 -2.11111 D10 0.04009 0.00003 -0.00076 -0.00145 -0.00222 0.03787 D11 -3.11338 -0.00017 -0.00112 -0.00351 -0.00469 -3.11807 D12 1.05202 -0.00013 -0.00155 -0.00043 -0.00203 1.05000 D13 0.85412 0.00000 0.00010 -0.00643 -0.00630 0.84782 D14 2.86180 -0.00004 -0.00012 -0.00630 -0.00639 2.85541 D15 -1.31517 0.00001 0.00010 -0.00605 -0.00590 -1.32107 D16 3.02341 0.00000 0.00010 -0.00681 -0.00671 3.01670 D17 -1.25209 -0.00005 -0.00012 -0.00668 -0.00680 -1.25889 D18 0.85412 0.00000 0.00010 -0.00643 -0.00630 0.84782 D19 -1.25209 -0.00005 -0.00012 -0.00668 -0.00680 -1.25889 D20 0.75559 -0.00010 -0.00034 -0.00655 -0.00689 0.74870 D21 2.86180 -0.00004 -0.00012 -0.00630 -0.00639 2.85541 D22 -3.07677 -0.00003 -0.00060 -0.00210 -0.00272 -3.07949 D23 0.04387 0.00001 -0.00023 -0.00026 -0.00047 0.04340 D24 1.03574 -0.00004 -0.00094 -0.00151 -0.00246 1.03329 D25 -2.12680 0.00000 -0.00057 0.00033 -0.00021 -2.12701 D26 -0.96324 -0.00010 -0.00045 -0.00269 -0.00314 -0.96637 D27 2.15740 -0.00005 -0.00008 -0.00084 -0.00089 2.15651 D28 0.83980 -0.00008 -0.00073 -0.00146 -0.00225 0.83755 D29 -2.29043 0.00011 -0.00041 0.00050 0.00008 -2.29035 D30 -2.06282 0.00012 0.00286 -0.00227 0.00052 -2.06230 D31 2.25295 -0.00016 0.00043 -0.00031 0.00015 2.25310 D32 -2.06282 0.00012 0.00286 -0.00227 0.00052 -2.06230 D33 2.25295 -0.00016 0.00043 -0.00031 0.00015 2.25310 D34 1.05202 -0.00013 -0.00155 -0.00043 -0.00203 1.05000 D35 -3.11338 -0.00017 -0.00112 -0.00351 -0.00469 -3.11807 D36 0.04009 0.00003 -0.00076 -0.00145 -0.00222 0.03787 D37 -2.11141 -0.00009 -0.00116 0.00148 0.00031 -2.11111 D38 0.00636 -0.00013 -0.00072 -0.00161 -0.00235 0.00401 D39 -3.12335 0.00007 -0.00036 0.00045 0.00012 -3.12323 D40 0.83980 -0.00008 -0.00073 -0.00146 -0.00225 0.83755 D41 -2.29043 0.00011 -0.00041 0.00050 0.00008 -2.29035 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.021162 0.001800 NO RMS Displacement 0.004895 0.001200 NO Predicted change in Energy=-1.053414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284739 -0.071546 1.058016 2 1 0 -1.682264 -0.017616 2.057716 3 6 0 -0.278588 1.013551 0.735184 4 1 0 0.553939 0.946922 1.430264 5 1 0 -0.759037 1.969336 0.931222 6 6 0 0.260912 1.038816 -0.706321 7 1 0 -0.570498 0.977517 -1.403225 8 1 0 0.724562 2.008040 -0.874907 9 6 0 -1.713363 -1.021232 0.254508 10 1 0 -1.347130 -1.140942 -0.745866 11 1 0 -2.449076 -1.732808 0.578580 12 6 0 1.285764 -0.018912 -1.059711 13 1 0 1.682038 0.070429 -2.057369 14 6 0 1.731094 -0.983499 -0.283503 15 1 0 2.479031 -1.672599 -0.627550 16 1 0 1.367256 -1.138057 0.712960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077189 0.000000 3 C 1.514594 2.186939 0.000000 4 H 2.134615 2.514882 1.086589 0.000000 5 H 2.111311 2.463598 1.087560 1.737319 0.000000 6 C 2.595154 3.540040 1.539362 2.158542 2.141894 7 H 2.769184 3.768876 2.158542 3.048599 2.543403 8 H 3.478240 4.300741 2.141894 2.543403 2.337663 9 C 1.315769 2.063921 2.535739 3.224390 3.211258 10 H 2.097972 3.038790 2.824381 3.564938 3.582221 11 H 2.084546 2.391177 3.504002 4.113929 4.084906 12 C 3.330919 4.304363 2.595154 2.769184 3.478240 13 H 4.304363 5.316032 3.540040 3.768877 4.300741 14 C 3.424410 4.250324 3.010773 2.837114 4.049141 15 H 4.423852 5.221685 4.083737 3.847398 5.116498 16 H 2.879164 3.516152 2.709005 2.350137 3.771558 6 7 8 9 10 6 C 0.000000 7 H 1.086589 0.000000 8 H 1.087560 1.737319 0.000000 9 C 3.010773 2.837114 4.049141 0.000000 10 H 2.709005 2.350138 3.771558 1.072010 0.000000 11 H 4.083737 3.847398 5.116498 1.073609 1.821743 12 C 1.514594 2.134615 2.111311 3.424409 2.879163 13 H 2.186939 2.514882 2.463598 4.250323 3.516151 14 C 2.535739 3.224390 3.211258 3.486426 3.116735 15 H 3.504002 4.113929 4.084906 4.333414 3.864734 16 H 2.824381 3.564938 3.582220 3.116735 3.081570 11 12 13 14 15 11 H 0.000000 12 C 4.423852 0.000000 13 H 5.221685 1.077189 0.000000 14 C 4.333414 1.315769 2.063921 0.000000 15 H 5.073915 2.084546 2.391177 1.073609 0.000000 16 H 3.864735 2.097973 3.038790 1.072010 1.821743 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.632074 -0.045524 0.331798 2 1 0 -2.451429 0.026121 1.027399 3 6 0 -0.576591 1.026038 0.509855 4 1 0 -0.168679 0.962065 1.514938 5 1 0 -1.079030 1.988677 0.449289 6 6 0 0.576591 1.026038 -0.509855 7 1 0 0.168679 0.962065 -1.514938 8 1 0 1.079030 1.988677 -0.449289 9 6 0 -1.647118 -1.002795 -0.570784 10 1 0 -0.856023 -1.139948 -1.281110 11 1 0 -2.459028 -1.703231 -0.623968 12 6 0 1.632074 -0.045524 -0.331798 13 1 0 2.451428 0.026121 -1.027399 14 6 0 1.647118 -1.002795 0.570784 15 1 0 2.459028 -1.703231 0.623968 16 1 0 0.856024 -1.139947 1.281110 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2810479 2.6164445 2.1693134 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9064957733 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list 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=4687201. SCF Done: E(RHF) = -231.687705856 A.U. after 9 cycles Convg = 0.4518D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017324 -0.000096964 0.000135769 2 1 0.000044158 0.000024951 -0.000016320 3 6 0.000019686 -0.000045443 -0.000079771 4 1 -0.000049324 0.000033582 0.000056689 5 1 0.000062248 0.000049825 0.000004257 6 6 -0.000018871 -0.000048036 0.000078437 7 1 0.000048717 0.000036041 -0.000055696 8 1 -0.000063109 0.000048833 -0.000002850 9 6 -0.000522359 0.000001624 -0.000215705 10 1 0.000083260 0.000080197 0.000132266 11 1 0.000067208 -0.000051285 0.000059101 12 6 -0.000015663 -0.000093343 -0.000138481 13 1 -0.000044582 0.000023701 0.000017014 14 6 0.000522310 0.000004587 0.000215795 15 1 -0.000066317 -0.000050743 -0.000060557 16 1 -0.000084687 0.000082471 -0.000129949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522359 RMS 0.000131313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000162184 RMS 0.000051953 Search for a local minimum. Step number 21 out of a maximum of 99 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 18 19 20 21 DE= -1.64D-05 DEPred=-1.05D-05 R= 1.56D+00 SS= 1.41D+00 RLast= 6.75D-02 DXNew= 4.6005D+00 2.0241D-01 Trust test= 1.56D+00 RLast= 6.75D-02 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= 0 Eigenvalues --- 0.00085 0.00276 0.00969 0.01384 0.01627 Eigenvalues --- 0.01983 0.02701 0.03347 0.03611 0.04082 Eigenvalues --- 0.04406 0.04950 0.05091 0.05469 0.07032 Eigenvalues --- 0.09735 0.09864 0.10537 0.11592 0.12548 Eigenvalues --- 0.14864 0.14940 0.15997 0.16496 0.20662 Eigenvalues --- 0.21484 0.26521 0.26982 0.29191 0.33526 Eigenvalues --- 0.35325 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37271 0.37386 0.37627 0.48646 Eigenvalues --- 0.51134 0.69364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.21907073D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62340 -0.50149 0.04382 -0.28374 0.11802 Iteration 1 RMS(Cart)= 0.00577256 RMS(Int)= 0.00012631 Iteration 2 RMS(Cart)= 0.00001760 RMS(Int)= 0.00012570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012570 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03559 -0.00003 -0.00020 0.00004 -0.00017 2.03542 R2 2.86217 0.00007 0.00016 0.00031 0.00049 2.86266 R3 2.48644 0.00007 0.00028 -0.00029 -0.00004 2.48640 R4 2.05336 0.00000 0.00015 -0.00019 -0.00004 2.05331 R5 2.05519 0.00002 0.00006 0.00000 0.00007 2.05526 R6 2.90897 0.00002 0.00046 0.00003 0.00055 2.90952 R7 2.05336 0.00000 0.00015 -0.00019 -0.00004 2.05331 R8 2.05519 0.00002 0.00006 0.00000 0.00007 2.05526 R9 2.86217 0.00007 0.00016 0.00031 0.00049 2.86266 R10 2.02580 -0.00002 0.00011 -0.00007 0.00002 2.02582 R11 2.02883 0.00001 0.00011 -0.00006 0.00005 2.02888 R12 5.88978 0.00016 0.02656 0.01423 0.04071 5.93048 R13 5.88978 0.00016 0.02656 0.01423 0.04071 5.93048 R14 5.82332 -0.00009 0.03293 0.01716 0.05025 5.87357 R15 2.03559 -0.00003 -0.00020 0.00004 -0.00017 2.03542 R16 2.48644 0.00007 0.00028 -0.00029 -0.00004 2.48640 R17 2.02883 0.00001 0.00011 -0.00006 0.00005 2.02888 R18 2.02580 -0.00002 0.00011 -0.00007 0.00002 2.02582 A1 1.99007 -0.00004 0.00010 -0.00023 -0.00020 1.98987 A2 2.07449 0.00005 0.00062 -0.00023 0.00032 2.07481 A3 2.21848 -0.00001 -0.00069 0.00044 -0.00011 2.21836 A4 1.90572 -0.00003 -0.00082 0.00000 -0.00090 1.90483 A5 1.87311 0.00002 0.00070 0.00008 0.00069 1.87380 A6 2.03105 0.00004 0.00090 0.00001 0.00117 2.03222 A7 1.85153 -0.00003 -0.00007 -0.00067 -0.00070 1.85082 A8 1.90870 0.00003 0.00023 0.00001 0.00021 1.90891 A9 1.88515 -0.00003 -0.00102 0.00051 -0.00062 1.88452 A10 1.90870 0.00003 0.00023 0.00001 0.00021 1.90891 A11 1.88515 -0.00003 -0.00102 0.00051 -0.00062 1.88452 A12 2.03105 0.00004 0.00090 0.00001 0.00117 2.03222 A13 1.85153 -0.00003 -0.00007 -0.00067 -0.00070 1.85082 A14 1.90572 -0.00003 -0.00082 0.00000 -0.00090 1.90483 A15 1.87311 0.00002 0.00070 0.00008 0.00069 1.87380 A16 2.14026 -0.00010 0.00026 -0.00039 -0.00010 2.14015 A17 2.11447 0.00000 0.00141 -0.00059 0.00100 2.11547 A18 1.17585 -0.00001 -0.00414 -0.00286 -0.00699 1.16886 A19 2.02838 0.00010 -0.00171 0.00098 -0.00094 2.02744 A20 2.22444 0.00000 -0.00245 0.00058 -0.00155 2.22289 A21 1.76536 0.00013 -0.00376 -0.00166 -0.00532 1.76004 A22 1.99007 -0.00004 0.00010 -0.00023 -0.00020 1.98987 A23 2.21848 -0.00001 -0.00069 0.00044 -0.00011 2.21836 A24 2.07449 0.00005 0.00062 -0.00023 0.00032 2.07481 A25 1.17585 -0.00001 -0.00414 -0.00286 -0.00699 1.16886 A26 2.22444 0.00000 -0.00245 0.00058 -0.00155 2.22289 A27 2.11447 0.00000 0.00141 -0.00059 0.00100 2.11547 A28 2.14026 -0.00010 0.00026 -0.00039 -0.00010 2.14015 A29 2.02838 0.00010 -0.00171 0.00098 -0.00094 2.02744 A30 1.76536 0.00013 -0.00376 -0.00166 -0.00532 1.76004 D1 1.03329 -0.00005 -0.00637 -0.00171 -0.00808 1.02521 D2 -0.96637 -0.00001 -0.00625 -0.00096 -0.00716 -0.97354 D3 -3.07949 -0.00001 -0.00605 -0.00169 -0.00766 -3.08715 D4 -2.12701 -0.00006 -0.00476 -0.00301 -0.00777 -2.13479 D5 2.15651 -0.00002 -0.00464 -0.00226 -0.00686 2.14965 D6 0.04340 -0.00002 -0.00444 -0.00299 -0.00735 0.03604 D7 -3.12323 0.00005 0.00091 -0.00034 0.00066 -3.12257 D8 0.00401 -0.00005 -0.00194 -0.00064 -0.00260 0.00141 D9 -2.11111 -0.00005 0.00253 -0.00009 0.00251 -2.10860 D10 0.03787 0.00006 -0.00077 0.00102 0.00035 0.03822 D11 -3.11807 -0.00005 -0.00361 0.00071 -0.00292 -3.12099 D12 1.05000 -0.00004 0.00086 0.00127 0.00220 1.05219 D13 0.84782 0.00000 -0.00108 -0.00018 -0.00126 0.84656 D14 2.85541 -0.00004 -0.00159 -0.00069 -0.00232 2.85309 D15 -1.32107 -0.00001 -0.00086 -0.00020 -0.00111 -1.32218 D16 3.01670 0.00001 -0.00130 -0.00017 -0.00141 3.01530 D17 -1.25889 -0.00002 -0.00180 -0.00068 -0.00246 -1.26135 D18 0.84782 0.00000 -0.00108 -0.00018 -0.00126 0.84656 D19 -1.25889 -0.00002 -0.00180 -0.00068 -0.00246 -1.26135 D20 0.74870 -0.00006 -0.00231 -0.00119 -0.00352 0.74518 D21 2.85541 -0.00004 -0.00159 -0.00069 -0.00232 2.85309 D22 -3.07949 -0.00001 -0.00605 -0.00169 -0.00766 -3.08715 D23 0.04340 -0.00002 -0.00444 -0.00299 -0.00735 0.03604 D24 1.03329 -0.00005 -0.00637 -0.00171 -0.00808 1.02521 D25 -2.12701 -0.00006 -0.00476 -0.00301 -0.00777 -2.13479 D26 -0.96637 -0.00001 -0.00625 -0.00096 -0.00716 -0.97354 D27 2.15651 -0.00002 -0.00464 -0.00226 -0.00686 2.14965 D28 0.83755 -0.00003 -0.00042 -0.00092 -0.00117 0.83639 D29 -2.29035 0.00007 0.00227 -0.00062 0.00193 -2.28842 D30 -2.06230 -0.00004 -0.00414 -0.00228 -0.00671 -2.06901 D31 2.25310 -0.00003 -0.00438 0.00042 -0.00362 2.24947 D32 -2.06230 -0.00004 -0.00414 -0.00228 -0.00671 -2.06901 D33 2.25310 -0.00003 -0.00438 0.00042 -0.00362 2.24947 D34 1.05000 -0.00004 0.00086 0.00127 0.00220 1.05220 D35 -3.11807 -0.00005 -0.00361 0.00071 -0.00292 -3.12099 D36 0.03787 0.00006 -0.00077 0.00102 0.00035 0.03822 D37 -2.11111 -0.00005 0.00253 -0.00009 0.00251 -2.10860 D38 0.00401 -0.00005 -0.00194 -0.00064 -0.00260 0.00141 D39 -3.12323 0.00005 0.00091 -0.00034 0.00066 -3.12257 D40 0.83755 -0.00003 -0.00042 -0.00092 -0.00117 0.83639 D41 -2.29035 0.00007 0.00227 -0.00062 0.00193 -2.28842 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.024712 0.001800 NO RMS Displacement 0.005775 0.001200 NO Predicted change in Energy=-5.713847D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286651 -0.072739 1.058382 2 1 0 -1.678653 -0.022086 2.060336 3 6 0 -0.279324 1.011475 0.735027 4 1 0 0.552323 0.944111 1.431052 5 1 0 -0.758231 1.968171 0.930590 6 6 0 0.261685 1.036750 -0.706223 7 1 0 -0.568834 0.974759 -1.404093 8 1 0 0.723776 2.006844 -0.874308 9 6 0 -1.721504 -1.017917 0.252944 10 1 0 -1.360207 -1.134289 -0.749627 11 1 0 -2.455343 -1.731250 0.577487 12 6 0 1.287696 -0.020061 -1.060111 13 1 0 1.678504 0.065973 -2.060116 14 6 0 1.739177 -0.980089 -0.281842 15 1 0 2.485270 -1.670964 -0.626411 16 1 0 1.380216 -1.131287 0.716913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077099 0.000000 3 C 1.514855 2.186964 0.000000 4 H 2.134173 2.511332 1.086566 0.000000 5 H 2.112078 2.466703 1.087596 1.736869 0.000000 6 C 2.596563 3.541171 1.539654 2.158935 2.141712 7 H 2.770613 3.771958 2.158935 3.048931 2.544304 8 H 3.478761 4.301204 2.141712 2.544304 2.335701 9 C 1.315747 2.064021 2.535886 3.226110 3.209957 10 H 2.097903 3.038798 2.824325 3.568317 3.579213 11 H 2.085128 2.392348 3.504628 4.114875 4.085412 12 C 3.334374 4.305394 2.596563 2.770613 3.478761 13 H 4.305394 5.315673 3.541171 3.771958 4.301204 14 C 3.431489 4.252661 3.012424 2.836402 4.049602 15 H 4.429474 5.222611 4.085582 3.848124 5.117407 16 H 2.889515 3.520197 2.710319 2.345779 3.771638 6 7 8 9 10 6 C 0.000000 7 H 1.086566 0.000000 8 H 1.087596 1.736869 0.000000 9 C 3.012424 2.836402 4.049602 0.000000 10 H 2.710319 2.345780 3.771638 1.072019 0.000000 11 H 4.085582 3.848124 5.117407 1.073635 1.821240 12 C 1.514855 2.134173 2.112078 3.431488 2.889515 13 H 2.186964 2.511332 2.466703 4.252660 3.520196 14 C 2.535886 3.226111 3.209957 3.501962 3.138277 15 H 3.504628 4.114875 4.085412 4.347032 3.884701 16 H 2.824325 3.568317 3.579213 3.138277 3.108161 11 12 13 14 15 11 H 0.000000 12 C 4.429473 0.000000 13 H 5.222610 1.077099 0.000000 14 C 4.347032 1.315747 2.064021 0.000000 15 H 5.085535 2.085128 2.392348 1.073635 0.000000 16 H 3.884702 2.097903 3.038798 1.072019 1.821240 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.633099 -0.046722 0.335410 2 1 0 -2.446889 0.021632 1.037703 3 6 0 -0.575893 1.023940 0.510862 4 1 0 -0.166643 0.959254 1.515330 5 1 0 -1.076887 1.987470 0.451874 6 6 0 0.575893 1.023940 -0.510862 7 1 0 0.166642 0.959254 -1.515330 8 1 0 1.076887 1.987470 -0.451874 9 6 0 -1.654991 -0.999458 -0.571786 10 1 0 -0.869004 -1.133262 -1.288408 11 1 0 -2.465623 -1.701660 -0.621588 12 6 0 1.633099 -0.046722 -0.335410 13 1 0 2.446889 0.021631 -1.037704 14 6 0 1.654991 -0.999458 0.571786 15 1 0 2.465623 -1.701660 0.621588 16 1 0 0.869005 -1.133261 1.288409 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2883074 2.6038820 2.1654406 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7935004542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list 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=4687201. SCF Done: E(RHF) = -231.687713229 A.U. after 9 cycles Convg = 0.5825D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116901 -0.000003358 -0.000067849 2 1 0.000013824 0.000019309 0.000032741 3 6 0.000106690 -0.000057973 -0.000059931 4 1 -0.000001889 0.000037694 0.000016278 5 1 -0.000021272 -0.000009172 0.000019160 6 6 -0.000105647 -0.000061511 0.000058227 7 1 0.000001227 0.000038171 -0.000015196 8 1 0.000021424 -0.000008250 -0.000019409 9 6 -0.000237722 -0.000225126 -0.000222179 10 1 0.000104502 0.000134198 0.000083077 11 1 -0.000022803 0.000106257 0.000105990 12 6 -0.000116807 -0.000007329 0.000067695 13 1 -0.000014167 0.000019990 -0.000032180 14 6 0.000241674 -0.000227186 0.000215729 15 1 0.000020920 0.000109617 -0.000102910 16 1 -0.000106855 0.000134668 -0.000079243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241674 RMS 0.000103336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000175955 RMS 0.000048863 Search for a local minimum. Step number 22 out of a maximum of 99 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 19 20 21 22 DE= -7.37D-06 DEPred=-5.71D-06 R= 1.29D+00 SS= 1.41D+00 RLast= 8.31D-02 DXNew= 4.6005D+00 2.4931D-01 Trust test= 1.29D+00 RLast= 8.31D-02 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 0 Eigenvalues --- 0.00069 0.00251 0.00969 0.01369 0.01629 Eigenvalues --- 0.01965 0.02651 0.03312 0.03343 0.04088 Eigenvalues --- 0.04519 0.05086 0.05199 0.05469 0.07343 Eigenvalues --- 0.09753 0.09877 0.10560 0.11504 0.12557 Eigenvalues --- 0.14924 0.15262 0.15997 0.16660 0.20700 Eigenvalues --- 0.21958 0.26924 0.26973 0.29308 0.33569 Eigenvalues --- 0.35372 0.37203 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37290 0.37485 0.37634 0.48656 Eigenvalues --- 0.51147 0.69271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.50224764D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46848 -0.55307 -0.05690 0.11965 0.02185 Iteration 1 RMS(Cart)= 0.00365769 RMS(Int)= 0.00001301 Iteration 2 RMS(Cart)= 0.00000915 RMS(Int)= 0.00001146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001146 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03542 0.00003 -0.00006 0.00009 0.00003 2.03545 R2 2.86266 -0.00005 0.00017 -0.00024 -0.00007 2.86259 R3 2.48640 0.00004 0.00020 -0.00010 0.00010 2.48651 R4 2.05331 0.00001 0.00001 -0.00002 -0.00001 2.05330 R5 2.05526 0.00000 0.00006 -0.00002 0.00004 2.05530 R6 2.90952 -0.00012 -0.00017 -0.00022 -0.00039 2.90914 R7 2.05331 0.00001 0.00001 -0.00002 -0.00001 2.05330 R8 2.05526 0.00000 0.00006 -0.00002 0.00004 2.05530 R9 2.86266 -0.00005 0.00017 -0.00024 -0.00007 2.86259 R10 2.02582 -0.00005 0.00006 -0.00018 -0.00012 2.02570 R11 2.02888 -0.00002 0.00000 -0.00008 -0.00008 2.02880 R12 5.93048 0.00003 0.01371 0.00778 0.02148 5.95196 R13 5.93048 0.00003 0.01371 0.00778 0.02148 5.95196 R14 5.87357 -0.00002 0.01910 0.00950 0.02860 5.90218 R15 2.03542 0.00003 -0.00006 0.00009 0.00003 2.03545 R16 2.48640 0.00004 0.00020 -0.00010 0.00010 2.48651 R17 2.02888 -0.00002 0.00000 -0.00008 -0.00008 2.02880 R18 2.02582 -0.00005 0.00006 -0.00018 -0.00012 2.02570 A1 1.98987 -0.00005 -0.00007 -0.00013 -0.00021 1.98966 A2 2.07481 0.00001 0.00042 -0.00022 0.00019 2.07500 A3 2.21836 0.00005 -0.00035 0.00034 0.00001 2.21837 A4 1.90483 0.00004 -0.00013 0.00032 0.00019 1.90501 A5 1.87380 -0.00003 0.00047 -0.00067 -0.00021 1.87359 A6 2.03222 -0.00004 -0.00011 -0.00015 -0.00025 2.03197 A7 1.85082 -0.00002 -0.00053 0.00028 -0.00025 1.85057 A8 1.90891 0.00002 0.00031 0.00012 0.00043 1.90933 A9 1.88452 0.00003 -0.00005 0.00012 0.00007 1.88459 A10 1.90891 0.00002 0.00031 0.00012 0.00043 1.90933 A11 1.88452 0.00003 -0.00005 0.00012 0.00007 1.88459 A12 2.03222 -0.00004 -0.00011 -0.00015 -0.00025 2.03197 A13 1.85082 -0.00002 -0.00053 0.00028 -0.00025 1.85057 A14 1.90483 0.00004 -0.00013 0.00032 0.00019 1.90501 A15 1.87380 -0.00003 0.00047 -0.00067 -0.00021 1.87359 A16 2.14015 -0.00013 -0.00067 0.00011 -0.00055 2.13960 A17 2.11547 -0.00005 0.00009 -0.00043 -0.00033 2.11514 A18 1.16886 -0.00009 -0.00390 -0.00147 -0.00535 1.16351 A19 2.02744 0.00018 0.00056 0.00033 0.00086 2.02830 A20 2.22289 0.00004 -0.00079 0.00076 -0.00001 2.22288 A21 1.76004 0.00004 -0.00264 -0.00106 -0.00367 1.75637 A22 1.98987 -0.00005 -0.00007 -0.00013 -0.00021 1.98966 A23 2.21836 0.00005 -0.00035 0.00034 0.00001 2.21837 A24 2.07481 0.00001 0.00042 -0.00022 0.00019 2.07500 A25 1.16886 -0.00009 -0.00390 -0.00147 -0.00535 1.16351 A26 2.22289 0.00004 -0.00079 0.00076 -0.00001 2.22288 A27 2.11547 -0.00005 0.00009 -0.00043 -0.00033 2.11514 A28 2.14015 -0.00013 -0.00067 0.00011 -0.00055 2.13961 A29 2.02744 0.00018 0.00056 0.00033 0.00086 2.02830 A30 1.76004 0.00004 -0.00264 -0.00106 -0.00367 1.75637 D1 1.02521 -0.00001 -0.00397 -0.00092 -0.00490 1.02031 D2 -0.97354 0.00001 -0.00353 -0.00106 -0.00459 -0.97813 D3 -3.08715 0.00002 -0.00375 -0.00060 -0.00436 -3.09150 D4 -2.13479 -0.00003 -0.00414 -0.00150 -0.00565 -2.14044 D5 2.14965 -0.00001 -0.00370 -0.00164 -0.00534 2.14431 D6 0.03604 0.00000 -0.00392 -0.00118 -0.00511 0.03093 D7 -3.12257 0.00002 0.00054 -0.00006 0.00048 -3.12209 D8 0.00141 0.00001 -0.00088 0.00028 -0.00061 0.00080 D9 -2.10860 0.00000 0.00179 -0.00002 0.00177 -2.10683 D10 0.03822 0.00004 0.00072 0.00055 0.00127 0.03949 D11 -3.12099 0.00003 -0.00070 0.00088 0.00018 -3.12080 D12 1.05219 0.00002 0.00197 0.00059 0.00256 1.05475 D13 0.84656 -0.00003 0.00026 -0.00026 0.00000 0.84655 D14 2.85309 -0.00002 -0.00023 0.00020 -0.00004 2.85305 D15 -1.32218 -0.00007 0.00027 -0.00068 -0.00042 -1.32261 D16 3.01530 0.00001 0.00026 0.00016 0.00042 3.01571 D17 -1.26135 0.00002 -0.00024 0.00062 0.00038 -1.26097 D18 0.84656 -0.00003 0.00026 -0.00026 0.00000 0.84655 D19 -1.26135 0.00002 -0.00024 0.00062 0.00038 -1.26097 D20 0.74518 0.00002 -0.00073 0.00108 0.00035 0.74553 D21 2.85309 -0.00002 -0.00023 0.00020 -0.00004 2.85305 D22 -3.08715 0.00002 -0.00375 -0.00060 -0.00436 -3.09150 D23 0.03604 0.00000 -0.00392 -0.00118 -0.00511 0.03093 D24 1.02521 -0.00001 -0.00397 -0.00092 -0.00490 1.02031 D25 -2.13479 -0.00003 -0.00414 -0.00150 -0.00565 -2.14044 D26 -0.97354 0.00001 -0.00353 -0.00106 -0.00459 -0.97813 D27 2.14965 -0.00001 -0.00370 -0.00164 -0.00534 2.14431 D28 0.83639 -0.00001 0.00003 -0.00085 -0.00081 0.83558 D29 -2.28842 0.00000 0.00139 -0.00116 0.00024 -2.28818 D30 -2.06901 -0.00008 -0.00491 -0.00062 -0.00556 -2.07457 D31 2.24947 0.00005 -0.00268 0.00099 -0.00167 2.24781 D32 -2.06901 -0.00008 -0.00491 -0.00062 -0.00556 -2.07457 D33 2.24947 0.00005 -0.00268 0.00099 -0.00167 2.24781 D34 1.05220 0.00002 0.00197 0.00059 0.00256 1.05475 D35 -3.12099 0.00003 -0.00070 0.00088 0.00018 -3.12080 D36 0.03822 0.00004 0.00072 0.00055 0.00127 0.03949 D37 -2.10860 0.00000 0.00179 -0.00002 0.00177 -2.10683 D38 0.00141 0.00001 -0.00088 0.00028 -0.00061 0.00080 D39 -3.12257 0.00002 0.00054 -0.00006 0.00048 -3.12209 D40 0.83639 -0.00001 0.00003 -0.00085 -0.00081 0.83558 D41 -2.28842 0.00000 0.00139 -0.00116 0.00024 -2.28818 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.012932 0.001800 NO RMS Displacement 0.003660 0.001200 NO Predicted change in Energy=-1.294471D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286456 -0.074072 1.058209 2 1 0 -1.675009 -0.025983 2.061648 3 6 0 -0.279063 1.010069 0.734991 4 1 0 0.552500 0.942926 1.431129 5 1 0 -0.758098 1.966695 0.930706 6 6 0 0.261448 1.035339 -0.706227 7 1 0 -0.568990 0.973573 -1.404203 8 1 0 0.723669 2.005370 -0.874466 9 6 0 -1.725549 -1.015814 0.250958 10 1 0 -1.367051 -1.129203 -0.752890 11 1 0 -2.459125 -1.729152 0.575946 12 6 0 1.287524 -0.021402 -1.059976 13 1 0 1.674929 0.062052 -2.061539 14 6 0 1.743185 -0.977973 -0.279797 15 1 0 2.489016 -1.668845 -0.624810 16 1 0 1.386970 -1.126177 0.720321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077114 0.000000 3 C 1.514818 2.186798 0.000000 4 H 2.134271 2.509609 1.086560 0.000000 5 H 2.111907 2.467898 1.087618 1.736719 0.000000 6 C 2.596158 3.540820 1.539448 2.159060 2.141600 7 H 2.770522 3.772866 2.159060 3.049227 2.544377 8 H 3.478494 4.301258 2.141600 2.544377 2.335761 9 C 1.315802 2.064199 2.535905 3.227844 3.208330 10 H 2.097588 3.038676 2.823826 3.570480 3.576297 11 H 2.084951 2.392266 3.504469 4.115972 4.083948 12 C 3.333896 4.303622 2.596158 2.770522 3.478494 13 H 4.303622 5.313239 3.540820 3.772866 4.301258 14 C 3.433077 4.251199 3.011909 2.834581 4.048803 15 H 4.430580 5.220646 4.085083 3.846859 5.116691 16 H 2.892801 3.519275 2.709138 2.341533 3.769806 6 7 8 9 10 6 C 0.000000 7 H 1.086560 0.000000 8 H 1.087618 1.736719 0.000000 9 C 3.011909 2.834581 4.048803 0.000000 10 H 2.709138 2.341533 3.769806 1.071956 0.000000 11 H 4.085083 3.846859 5.116691 1.073593 1.821639 12 C 1.514818 2.134271 2.111907 3.433077 2.892800 13 H 2.186798 2.509608 2.467898 4.251199 3.519274 14 C 2.535905 3.227844 3.208330 3.509309 3.149643 15 H 3.504469 4.115972 4.083948 4.353846 3.895750 16 H 2.823826 3.570481 3.576297 3.149644 3.123297 11 12 13 14 15 11 H 0.000000 12 C 4.430580 0.000000 13 H 5.220646 1.077114 0.000000 14 C 4.353846 1.315802 2.064199 0.000000 15 H 5.092107 2.084951 2.392266 1.073593 0.000000 16 H 3.895750 2.097588 3.038676 1.071956 1.821639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.632318 -0.047921 0.338012 2 1 0 -2.442643 0.017860 1.044568 3 6 0 -0.574835 1.022670 0.511899 4 1 0 -0.164077 0.958207 1.515759 5 1 0 -1.076109 1.986133 0.453800 6 6 0 0.574835 1.022670 -0.511899 7 1 0 0.164077 0.958207 -1.515759 8 1 0 1.076109 1.986133 -0.453800 9 6 0 -1.658542 -0.997210 -0.572756 10 1 0 -0.875560 -1.128025 -1.293113 11 1 0 -2.469228 -1.699413 -0.620725 12 6 0 1.632318 -0.047921 -0.338012 13 1 0 2.442642 0.017860 -1.044569 14 6 0 1.658543 -0.997210 0.572756 15 1 0 2.469228 -1.699413 0.620725 16 1 0 0.875560 -1.128024 1.293113 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2921976 2.5991226 2.1656059 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7763723134 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.687715525 A.U. after 9 cycles Convg = 0.4047D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072758 -0.000019972 -0.000059748 2 1 -0.000008282 -0.000003225 0.000015757 3 6 0.000024443 -0.000007581 -0.000021823 4 1 -0.000003117 0.000021494 -0.000017214 5 1 -0.000019962 0.000000160 0.000017974 6 6 -0.000024301 -0.000008626 0.000021592 7 1 0.000002745 0.000021045 0.000017821 8 1 0.000019952 0.000001021 -0.000017957 9 6 -0.000055358 -0.000132982 -0.000028773 10 1 0.000044883 0.000066691 0.000017547 11 1 -0.000046928 0.000076113 0.000032492 12 6 -0.000072383 -0.000022934 0.000059136 13 1 0.000008333 -0.000002630 -0.000015841 14 6 0.000057683 -0.000132760 0.000024983 15 1 0.000045585 0.000077815 -0.000030295 16 1 -0.000046051 0.000066370 -0.000015650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132982 RMS 0.000045464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000081839 RMS 0.000024119 Search for a local minimum. Step number 23 out of a maximum of 99 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 19 20 21 22 23 DE= -2.30D-06 DEPred=-1.29D-06 R= 1.77D+00 SS= 1.41D+00 RLast= 4.72D-02 DXNew= 4.6005D+00 1.4145D-01 Trust test= 1.77D+00 RLast= 4.72D-02 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 0 Eigenvalues --- 0.00061 0.00255 0.00970 0.01317 0.01630 Eigenvalues --- 0.01933 0.02466 0.03313 0.03343 0.04092 Eigenvalues --- 0.04815 0.05081 0.05187 0.05470 0.07002 Eigenvalues --- 0.09760 0.09878 0.10577 0.11203 0.12556 Eigenvalues --- 0.13192 0.14915 0.15997 0.16719 0.19874 Eigenvalues --- 0.20728 0.26661 0.26961 0.29041 0.33504 Eigenvalues --- 0.35401 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37324 0.37392 0.37638 0.48655 Eigenvalues --- 0.51156 0.69741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.72503826D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76123 -0.81770 -0.08949 0.19707 -0.05112 Iteration 1 RMS(Cart)= 0.00205998 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03545 0.00002 0.00003 0.00002 0.00006 2.03551 R2 2.86259 -0.00001 -0.00004 0.00006 0.00003 2.86262 R3 2.48651 -0.00001 -0.00001 0.00007 0.00005 2.48656 R4 2.05330 -0.00001 -0.00003 -0.00005 -0.00008 2.05322 R5 2.05530 0.00001 0.00001 0.00006 0.00007 2.05537 R6 2.90914 -0.00005 -0.00017 -0.00014 -0.00031 2.90883 R7 2.05330 -0.00001 -0.00003 -0.00005 -0.00008 2.05322 R8 2.05530 0.00001 0.00001 0.00006 0.00007 2.05537 R9 2.86259 -0.00001 -0.00004 0.00006 0.00003 2.86262 R10 2.02570 0.00000 -0.00008 0.00005 -0.00004 2.02567 R11 2.02880 -0.00001 -0.00009 0.00003 -0.00005 2.02874 R12 5.95196 0.00001 0.00884 0.00247 0.01131 5.96327 R13 5.95196 0.00001 0.00884 0.00247 0.01131 5.96327 R14 5.90218 -0.00001 0.01129 0.00372 0.01500 5.91718 R15 2.03545 0.00002 0.00003 0.00002 0.00006 2.03551 R16 2.48651 -0.00001 -0.00001 0.00007 0.00005 2.48656 R17 2.02880 -0.00001 -0.00009 0.00003 -0.00005 2.02874 R18 2.02570 0.00000 -0.00008 0.00005 -0.00004 2.02567 A1 1.98966 -0.00001 -0.00008 -0.00003 -0.00011 1.98955 A2 2.07500 -0.00002 0.00000 -0.00011 -0.00010 2.07490 A3 2.21837 0.00003 0.00007 0.00013 0.00019 2.21856 A4 1.90501 0.00003 0.00023 0.00005 0.00028 1.90529 A5 1.87359 -0.00001 -0.00037 0.00016 -0.00020 1.87339 A6 2.03197 -0.00002 -0.00019 0.00003 -0.00016 2.03181 A7 1.85057 -0.00001 -0.00018 0.00006 -0.00012 1.85045 A8 1.90933 -0.00001 0.00029 -0.00028 0.00001 1.90934 A9 1.88459 0.00002 0.00020 -0.00001 0.00019 1.88478 A10 1.90933 -0.00001 0.00029 -0.00028 0.00001 1.90934 A11 1.88459 0.00002 0.00020 -0.00001 0.00019 1.88478 A12 2.03197 -0.00002 -0.00019 0.00003 -0.00016 2.03181 A13 1.85057 -0.00001 -0.00018 0.00006 -0.00012 1.85045 A14 1.90501 0.00003 0.00023 0.00005 0.00028 1.90529 A15 1.87359 -0.00001 -0.00037 0.00016 -0.00020 1.87339 A16 2.13960 -0.00006 -0.00051 0.00002 -0.00050 2.13911 A17 2.11514 -0.00002 -0.00039 0.00009 -0.00029 2.11485 A18 1.16351 -0.00004 -0.00250 -0.00058 -0.00309 1.16042 A19 2.02830 0.00008 0.00090 -0.00011 0.00079 2.02909 A20 2.22288 0.00004 0.00060 0.00037 0.00096 2.22384 A21 1.75637 0.00002 -0.00124 -0.00064 -0.00189 1.75448 A22 1.98966 -0.00001 -0.00008 -0.00003 -0.00011 1.98955 A23 2.21837 0.00003 0.00007 0.00013 0.00019 2.21856 A24 2.07500 -0.00002 0.00000 -0.00011 -0.00010 2.07490 A25 1.16351 -0.00004 -0.00250 -0.00058 -0.00309 1.16042 A26 2.22288 0.00004 0.00060 0.00037 0.00096 2.22384 A27 2.11514 -0.00002 -0.00039 0.00009 -0.00029 2.11485 A28 2.13961 -0.00006 -0.00051 0.00002 -0.00050 2.13911 A29 2.02830 0.00008 0.00090 -0.00011 0.00079 2.02909 A30 1.75637 0.00002 -0.00124 -0.00064 -0.00189 1.75448 D1 1.02031 0.00001 -0.00204 -0.00024 -0.00228 1.01803 D2 -0.97813 0.00001 -0.00175 -0.00042 -0.00217 -0.98030 D3 -3.09150 0.00001 -0.00160 -0.00056 -0.00215 -3.09366 D4 -2.14044 0.00000 -0.00291 -0.00061 -0.00352 -2.14396 D5 2.14431 0.00000 -0.00263 -0.00078 -0.00341 2.14090 D6 0.03093 -0.00001 -0.00248 -0.00092 -0.00339 0.02754 D7 -3.12209 0.00000 0.00024 -0.00024 0.00001 -3.12208 D8 0.00080 0.00003 0.00000 0.00034 0.00035 0.00115 D9 -2.10683 0.00000 0.00037 0.00018 0.00055 -2.10628 D10 0.03949 0.00001 0.00116 0.00014 0.00130 0.04079 D11 -3.12080 0.00004 0.00091 0.00072 0.00164 -3.11917 D12 1.05475 0.00001 0.00128 0.00056 0.00184 1.05660 D13 0.84655 0.00000 0.00032 0.00042 0.00074 0.84730 D14 2.85305 0.00000 0.00037 0.00034 0.00071 2.85376 D15 -1.32261 -0.00002 -0.00009 0.00057 0.00048 -1.32213 D16 3.01571 0.00001 0.00073 0.00028 0.00100 3.01672 D17 -1.26097 0.00001 0.00077 0.00019 0.00097 -1.26001 D18 0.84655 0.00000 0.00032 0.00042 0.00074 0.84730 D19 -1.26097 0.00001 0.00077 0.00019 0.00097 -1.26001 D20 0.74553 0.00001 0.00082 0.00011 0.00093 0.74646 D21 2.85305 0.00000 0.00037 0.00034 0.00071 2.85376 D22 -3.09150 0.00001 -0.00160 -0.00056 -0.00215 -3.09366 D23 0.03093 -0.00001 -0.00248 -0.00092 -0.00339 0.02754 D24 1.02031 0.00001 -0.00204 -0.00024 -0.00228 1.01803 D25 -2.14044 0.00000 -0.00291 -0.00061 -0.00352 -2.14396 D26 -0.97813 0.00001 -0.00175 -0.00042 -0.00217 -0.98030 D27 2.14431 0.00000 -0.00263 -0.00078 -0.00341 2.14090 D28 0.83558 0.00000 -0.00068 0.00007 -0.00062 0.83496 D29 -2.28818 -0.00002 -0.00044 -0.00049 -0.00093 -2.28911 D30 -2.07457 -0.00003 -0.00256 -0.00050 -0.00305 -2.07762 D31 2.24781 0.00003 -0.00036 -0.00018 -0.00054 2.24727 D32 -2.07457 -0.00003 -0.00256 -0.00050 -0.00305 -2.07762 D33 2.24781 0.00003 -0.00036 -0.00018 -0.00054 2.24727 D34 1.05475 0.00001 0.00128 0.00056 0.00184 1.05660 D35 -3.12080 0.00004 0.00091 0.00072 0.00164 -3.11917 D36 0.03949 0.00001 0.00116 0.00014 0.00130 0.04079 D37 -2.10683 0.00000 0.00037 0.00018 0.00055 -2.10627 D38 0.00080 0.00003 0.00000 0.00034 0.00035 0.00115 D39 -3.12209 0.00000 0.00024 -0.00024 0.00001 -3.12208 D40 0.83558 0.00000 -0.00068 0.00007 -0.00062 0.83496 D41 -2.28818 -0.00002 -0.00044 -0.00049 -0.00093 -2.28911 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.006815 0.001800 NO RMS Displacement 0.002061 0.001200 NO Predicted change in Energy=-4.724158D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286043 -0.075090 1.058136 2 1 0 -1.672967 -0.028308 2.062297 3 6 0 -0.278941 1.009346 0.734936 4 1 0 0.552689 0.942721 1.430977 5 1 0 -0.758436 1.965764 0.930748 6 6 0 0.261339 1.034613 -0.706193 7 1 0 -0.569175 0.973361 -1.404057 8 1 0 0.724023 2.004447 -0.874535 9 6 0 -1.727691 -1.014891 0.249970 10 1 0 -1.370657 -1.126603 -0.754567 11 1 0 -2.461883 -1.727484 0.575106 12 6 0 1.287130 -0.022429 -1.059932 13 1 0 1.672928 0.059712 -2.062254 14 6 0 1.745310 -0.977041 -0.278782 15 1 0 2.491744 -1.667154 -0.623922 16 1 0 1.390531 -1.123564 0.722073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077144 0.000000 3 C 1.514832 2.186760 0.000000 4 H 2.134453 2.508986 1.086517 0.000000 5 H 2.111797 2.468419 1.087655 1.736633 0.000000 6 C 2.595898 3.540604 1.539284 2.158894 2.141626 7 H 2.770477 3.773235 2.158894 3.049087 2.544012 8 H 3.478514 4.301469 2.141626 2.544012 2.336285 9 C 1.315830 2.064187 2.536060 3.229110 3.207370 10 H 2.097315 3.038481 2.823605 3.571829 3.574610 11 H 2.084783 2.391929 3.504429 4.117057 4.082683 12 C 3.333197 4.302385 2.595899 2.770477 3.478514 13 H 4.302385 5.311750 3.540604 3.773235 4.301469 14 C 3.433653 4.250338 3.011803 2.833921 4.048681 15 H 4.431214 5.219809 4.084954 3.846296 5.116519 16 H 2.894181 3.518637 2.708617 2.339671 3.769025 6 7 8 9 10 6 C 0.000000 7 H 1.086517 0.000000 8 H 1.087655 1.736633 0.000000 9 C 3.011803 2.833922 4.048681 0.000000 10 H 2.708617 2.339671 3.769025 1.071937 0.000000 11 H 4.084953 3.846296 5.116519 1.073564 1.822049 12 C 1.514832 2.134453 2.111797 3.433652 2.894180 13 H 2.186760 2.508985 2.468419 4.250337 3.518636 14 C 2.536060 3.229111 3.207369 3.513225 3.155629 15 H 3.504429 4.117057 4.082683 4.358069 3.902230 16 H 2.823605 3.571830 3.574610 3.155629 3.131235 11 12 13 14 15 11 H 0.000000 12 C 4.431214 0.000000 13 H 5.219808 1.077144 0.000000 14 C 4.358069 1.315830 2.064187 0.000000 15 H 5.097031 2.084783 2.391929 1.073564 0.000000 16 H 3.902231 2.097315 3.038481 1.071937 1.822049 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631638 -0.048765 0.339570 2 1 0 -2.440259 0.015706 1.048240 3 6 0 -0.574266 1.022124 0.512414 4 1 0 -0.162521 0.958177 1.515856 5 1 0 -1.076045 1.985385 0.454625 6 6 0 0.574265 1.022124 -0.512414 7 1 0 0.162521 0.958177 -1.515856 8 1 0 1.076045 1.985385 -0.454625 9 6 0 -1.660465 -0.996104 -0.573188 10 1 0 -0.879062 -1.125240 -1.295533 11 1 0 -2.471795 -1.697555 -0.620612 12 6 0 1.631638 -0.048765 -0.339570 13 1 0 2.440259 0.015705 -1.048241 14 6 0 1.660465 -0.996104 0.573188 15 1 0 2.471795 -1.697555 0.620612 16 1 0 0.879063 -1.125239 1.295534 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2938319 2.5967568 2.1657192 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7671400956 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.687716133 A.U. after 9 cycles Convg = 0.2353D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004907 0.000016437 -0.000014167 2 1 -0.000001510 -0.000003413 0.000002050 3 6 0.000010144 -0.000013897 0.000019097 4 1 0.000001627 0.000003412 0.000005860 5 1 -0.000010558 -0.000010121 0.000001359 6 6 -0.000009905 -0.000013521 -0.000019489 7 1 -0.000001688 0.000003549 -0.000005761 8 1 0.000010733 -0.000009892 -0.000001645 9 6 0.000041050 -0.000008707 0.000032849 10 1 -0.000009522 0.000000974 -0.000009865 11 1 -0.000016462 0.000015049 -0.000012491 12 6 0.000004623 0.000016110 0.000014631 13 1 0.000001569 -0.000003327 -0.000002146 14 6 -0.000040893 -0.000008482 -0.000033093 15 1 0.000016200 0.000014971 0.000012920 16 1 0.000009499 0.000000859 0.000009890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041050 RMS 0.000014606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019305 RMS 0.000006568 Search for a local minimum. Step number 24 out of a maximum of 99 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 19 20 21 22 23 24 DE= -6.08D-07 DEPred=-4.72D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.56D-02 DXMaxT set to 2.74D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 0 Eigenvalues --- 0.00061 0.00252 0.00971 0.01261 0.01631 Eigenvalues --- 0.01897 0.02509 0.03272 0.03344 0.04014 Eigenvalues --- 0.04092 0.05079 0.05126 0.05471 0.07106 Eigenvalues --- 0.09760 0.09877 0.10595 0.11443 0.12556 Eigenvalues --- 0.12839 0.14912 0.15997 0.16538 0.19952 Eigenvalues --- 0.20748 0.26589 0.26952 0.29309 0.33538 Eigenvalues --- 0.35416 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37335 0.37368 0.37640 0.48652 Eigenvalues --- 0.51160 0.70040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.13146960D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08646 -0.06214 -0.09242 0.09761 -0.02951 Iteration 1 RMS(Cart)= 0.00016254 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03551 0.00000 0.00002 -0.00001 0.00001 2.03552 R2 2.86262 -0.00002 -0.00003 -0.00003 -0.00007 2.86255 R3 2.48656 -0.00001 0.00001 -0.00002 -0.00001 2.48654 R4 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323 R5 2.05537 0.00000 0.00000 -0.00001 -0.00001 2.05536 R6 2.90883 0.00002 -0.00006 0.00012 0.00006 2.90888 R7 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323 R8 2.05537 0.00000 0.00000 -0.00001 -0.00001 2.05536 R9 2.86262 -0.00002 -0.00003 -0.00003 -0.00007 2.86255 R10 2.02567 0.00001 -0.00001 0.00004 0.00002 2.02569 R11 2.02874 0.00000 -0.00001 0.00000 -0.00001 2.02874 R12 5.96327 -0.00001 -0.00023 0.00034 0.00010 5.96338 R13 5.96327 -0.00001 -0.00023 0.00034 0.00010 5.96338 R14 5.91718 0.00001 -0.00029 0.00023 -0.00005 5.91712 R15 2.03551 0.00000 0.00002 -0.00001 0.00001 2.03552 R16 2.48656 -0.00001 0.00001 -0.00002 -0.00001 2.48654 R17 2.02874 0.00000 -0.00001 0.00000 -0.00001 2.02874 R18 2.02567 0.00001 -0.00001 0.00004 0.00002 2.02569 A1 1.98955 0.00000 -0.00001 0.00004 0.00002 1.98957 A2 2.07490 0.00000 -0.00002 0.00000 -0.00002 2.07489 A3 2.21856 0.00000 0.00003 -0.00004 -0.00001 2.21855 A4 1.90529 0.00000 0.00007 0.00003 0.00010 1.90539 A5 1.87339 -0.00001 -0.00006 -0.00013 -0.00019 1.87321 A6 2.03181 0.00000 -0.00006 0.00003 -0.00003 2.03177 A7 1.85045 0.00000 0.00005 -0.00004 0.00001 1.85046 A8 1.90934 0.00000 -0.00002 0.00012 0.00010 1.90945 A9 1.88478 0.00001 0.00002 -0.00002 0.00000 1.88479 A10 1.90934 0.00000 -0.00002 0.00012 0.00010 1.90945 A11 1.88478 0.00001 0.00002 -0.00002 0.00000 1.88479 A12 2.03181 0.00000 -0.00006 0.00003 -0.00003 2.03177 A13 1.85045 0.00000 0.00005 -0.00004 0.00001 1.85046 A14 1.90529 0.00000 0.00007 0.00003 0.00010 1.90539 A15 1.87339 -0.00001 -0.00006 -0.00013 -0.00019 1.87321 A16 2.13911 0.00000 0.00000 0.00002 0.00002 2.13912 A17 2.11485 0.00000 -0.00006 0.00004 -0.00002 2.11483 A18 1.16042 0.00000 0.00000 0.00001 0.00002 1.16044 A19 2.02909 -0.00001 0.00006 -0.00005 0.00001 2.02910 A20 2.22384 0.00001 0.00016 0.00024 0.00040 2.22424 A21 1.75448 0.00000 0.00002 0.00004 0.00006 1.75454 A22 1.98955 0.00000 -0.00001 0.00004 0.00002 1.98957 A23 2.21856 0.00000 0.00003 -0.00004 -0.00001 2.21855 A24 2.07490 0.00000 -0.00002 0.00000 -0.00002 2.07489 A25 1.16042 0.00000 0.00000 0.00001 0.00002 1.16044 A26 2.22384 0.00001 0.00016 0.00024 0.00040 2.22424 A27 2.11485 0.00000 -0.00006 0.00004 -0.00002 2.11483 A28 2.13911 0.00000 0.00000 0.00002 0.00002 2.13912 A29 2.02909 -0.00001 0.00006 -0.00005 0.00001 2.02910 A30 1.75448 0.00000 0.00002 0.00004 0.00006 1.75454 D1 1.01803 0.00000 0.00016 -0.00014 0.00003 1.01806 D2 -0.98030 0.00000 0.00010 -0.00004 0.00006 -0.98024 D3 -3.09366 0.00000 0.00015 0.00007 0.00022 -3.09344 D4 -2.14396 0.00000 0.00008 -0.00010 -0.00002 -2.14397 D5 2.14090 0.00000 0.00002 0.00000 0.00002 2.14092 D6 0.02754 0.00000 0.00007 0.00011 0.00018 0.02772 D7 -3.12208 0.00000 -0.00003 -0.00002 -0.00004 -3.12212 D8 0.00115 0.00001 0.00012 0.00020 0.00032 0.00147 D9 -2.10628 0.00000 -0.00007 -0.00009 -0.00016 -2.10643 D10 0.04079 0.00000 0.00005 -0.00006 0.00000 0.04079 D11 -3.11917 0.00001 0.00021 0.00016 0.00037 -3.11880 D12 1.05660 0.00000 0.00001 -0.00013 -0.00011 1.05648 D13 0.84730 0.00000 -0.00004 -0.00006 -0.00009 0.84720 D14 2.85376 0.00000 0.00003 -0.00005 -0.00002 2.85373 D15 -1.32213 -0.00001 -0.00007 -0.00022 -0.00028 -1.32241 D16 3.01672 0.00000 -0.00001 0.00011 0.00010 3.01682 D17 -1.26001 0.00001 0.00006 0.00011 0.00017 -1.25984 D18 0.84730 0.00000 -0.00004 -0.00006 -0.00009 0.84720 D19 -1.26001 0.00001 0.00006 0.00011 0.00017 -1.25984 D20 0.74646 0.00001 0.00013 0.00011 0.00024 0.74669 D21 2.85376 0.00000 0.00003 -0.00005 -0.00002 2.85373 D22 -3.09366 0.00000 0.00015 0.00007 0.00022 -3.09344 D23 0.02754 0.00000 0.00007 0.00011 0.00018 0.02772 D24 1.01803 0.00000 0.00016 -0.00014 0.00003 1.01806 D25 -2.14396 0.00000 0.00008 -0.00010 -0.00002 -2.14397 D26 -0.98030 0.00000 0.00010 -0.00004 0.00006 -0.98024 D27 2.14090 0.00000 0.00002 0.00000 0.00002 2.14092 D28 0.83496 0.00000 -0.00006 -0.00006 -0.00011 0.83485 D29 -2.28911 -0.00002 -0.00020 -0.00026 -0.00047 -2.28958 D30 -2.07762 0.00000 0.00007 0.00002 0.00009 -2.07753 D31 2.24727 0.00000 0.00016 0.00000 0.00017 2.24744 D32 -2.07762 0.00000 0.00007 0.00002 0.00009 -2.07753 D33 2.24727 0.00000 0.00016 0.00000 0.00017 2.24744 D34 1.05660 0.00000 0.00001 -0.00013 -0.00011 1.05648 D35 -3.11917 0.00001 0.00021 0.00016 0.00037 -3.11880 D36 0.04079 0.00000 0.00005 -0.00006 0.00000 0.04079 D37 -2.10627 0.00000 -0.00007 -0.00009 -0.00016 -2.10643 D38 0.00115 0.00001 0.00012 0.00020 0.00032 0.00147 D39 -3.12208 0.00000 -0.00003 -0.00002 -0.00004 -3.12212 D40 0.83496 0.00000 -0.00006 -0.00006 -0.00011 0.83485 D41 -2.28911 -0.00002 -0.00020 -0.00026 -0.00047 -2.28957 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000690 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-2.588681D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0771 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5148 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3158 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5393 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5148 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0719 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0736 -DE/DX = 0.0 ! ! R12 R(9,16) 3.1556 -DE/DX = 0.0 ! ! R13 R(10,14) 3.1556 -DE/DX = 0.0 ! ! R14 R(10,16) 3.1312 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0771 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3158 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0736 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.9929 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.8832 -DE/DX = 0.0 ! ! A3 A(3,1,9) 127.114 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.1649 -DE/DX = 0.0 ! ! A5 A(1,3,5) 107.3375 -DE/DX = 0.0 ! ! A6 A(1,3,6) 116.414 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.0229 -DE/DX = 0.0 ! ! A8 A(4,3,6) 109.3974 -DE/DX = 0.0 ! ! A9 A(5,3,6) 107.9902 -DE/DX = 0.0 ! ! A10 A(3,6,7) 109.3974 -DE/DX = 0.0 ! ! A11 A(3,6,8) 107.9902 -DE/DX = 0.0 ! ! A12 A(3,6,12) 116.414 -DE/DX = 0.0 ! ! A13 A(7,6,8) 106.0229 -DE/DX = 0.0 ! ! A14 A(7,6,12) 109.1649 -DE/DX = 0.0 ! ! A15 A(8,6,12) 107.3375 -DE/DX = 0.0 ! ! A16 A(1,9,10) 122.5618 -DE/DX = 0.0 ! ! A17 A(1,9,11) 121.1719 -DE/DX = 0.0 ! ! A18 A(1,9,16) 66.4873 -DE/DX = 0.0 ! ! A19 A(10,9,11) 116.2586 -DE/DX = 0.0 ! ! A20 A(11,9,16) 127.4167 -DE/DX = 0.0 ! ! A21 A(9,10,14) 100.5244 -DE/DX = 0.0 ! ! A22 A(6,12,13) 113.9929 -DE/DX = 0.0 ! ! A23 A(6,12,14) 127.114 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.8832 -DE/DX = 0.0 ! ! A25 A(10,14,12) 66.4873 -DE/DX = 0.0 ! ! A26 A(10,14,15) 127.4167 -DE/DX = 0.0 ! ! A27 A(12,14,15) 121.1719 -DE/DX = 0.0 ! ! A28 A(12,14,16) 122.5618 -DE/DX = 0.0 ! ! A29 A(15,14,16) 116.2586 -DE/DX = 0.0 ! ! A30 A(9,16,14) 100.5244 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 58.3289 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -56.1668 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -177.2535 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) -122.8397 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) 122.6646 -DE/DX = 0.0 ! ! D6 D(9,1,3,6) 1.578 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -178.882 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 0.0657 -DE/DX = 0.0 ! ! D9 D(2,1,9,16) -120.6807 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 2.3373 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -178.715 -DE/DX = 0.0 ! ! D12 D(3,1,9,16) 60.5386 -DE/DX = 0.0 ! ! D13 D(1,3,6,7) 48.5465 -DE/DX = 0.0 ! ! D14 D(1,3,6,8) 163.5083 -DE/DX = 0.0 ! ! D15 D(1,3,6,12) -75.7522 -DE/DX = 0.0 ! ! D16 D(4,3,6,7) 172.8452 -DE/DX = 0.0 ! ! D17 D(4,3,6,8) -72.193 -DE/DX = 0.0 ! ! D18 D(4,3,6,12) 48.5465 -DE/DX = 0.0 ! ! D19 D(5,3,6,7) -72.193 -DE/DX = 0.0 ! ! D20 D(5,3,6,8) 42.7687 -DE/DX = 0.0 ! ! D21 D(5,3,6,12) 163.5083 -DE/DX = 0.0 ! ! D22 D(3,6,12,13) -177.2535 -DE/DX = 0.0 ! ! D23 D(3,6,12,14) 1.5779 -DE/DX = 0.0 ! ! D24 D(7,6,12,13) 58.3289 -DE/DX = 0.0 ! ! D25 D(7,6,12,14) -122.8397 -DE/DX = 0.0 ! ! D26 D(8,6,12,13) -56.1669 -DE/DX = 0.0 ! ! D27 D(8,6,12,14) 122.6646 -DE/DX = 0.0 ! ! D28 D(1,9,10,14) 47.8398 -DE/DX = 0.0 ! ! D29 D(11,9,10,14) -131.1563 -DE/DX = 0.0 ! ! D30 D(1,9,16,14) -119.039 -DE/DX = 0.0 ! ! D31 D(11,9,16,14) 128.7592 -DE/DX = 0.0 ! ! D32 D(9,10,14,12) -119.039 -DE/DX = 0.0 ! ! D33 D(9,10,14,15) 128.7592 -DE/DX = 0.0 ! ! D34 D(6,12,14,10) 60.5386 -DE/DX = 0.0 ! ! D35 D(6,12,14,15) -178.715 -DE/DX = 0.0 ! ! D36 D(6,12,14,16) 2.3373 -DE/DX = 0.0 ! ! D37 D(13,12,14,10) -120.6807 -DE/DX = 0.0 ! ! D38 D(13,12,14,15) 0.0657 -DE/DX = 0.0 ! ! D39 D(13,12,14,16) -178.882 -DE/DX = 0.0 ! ! D40 D(12,14,16,9) 47.8398 -DE/DX = 0.0 ! ! D41 D(15,14,16,9) -131.1563 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286043 -0.075090 1.058136 2 1 0 -1.672967 -0.028308 2.062297 3 6 0 -0.278941 1.009346 0.734936 4 1 0 0.552689 0.942721 1.430977 5 1 0 -0.758436 1.965764 0.930748 6 6 0 0.261339 1.034613 -0.706193 7 1 0 -0.569175 0.973361 -1.404057 8 1 0 0.724023 2.004447 -0.874535 9 6 0 -1.727691 -1.014891 0.249970 10 1 0 -1.370657 -1.126603 -0.754567 11 1 0 -2.461883 -1.727484 0.575106 12 6 0 1.287130 -0.022429 -1.059932 13 1 0 1.672928 0.059712 -2.062254 14 6 0 1.745310 -0.977041 -0.278782 15 1 0 2.491744 -1.667154 -0.623922 16 1 0 1.390531 -1.123564 0.722073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077144 0.000000 3 C 1.514832 2.186760 0.000000 4 H 2.134453 2.508986 1.086517 0.000000 5 H 2.111797 2.468419 1.087655 1.736633 0.000000 6 C 2.595898 3.540604 1.539284 2.158894 2.141626 7 H 2.770477 3.773235 2.158894 3.049087 2.544012 8 H 3.478514 4.301469 2.141626 2.544012 2.336285 9 C 1.315830 2.064187 2.536060 3.229110 3.207370 10 H 2.097315 3.038481 2.823605 3.571829 3.574610 11 H 2.084783 2.391929 3.504429 4.117057 4.082683 12 C 3.333197 4.302385 2.595899 2.770477 3.478514 13 H 4.302385 5.311750 3.540604 3.773235 4.301469 14 C 3.433653 4.250338 3.011803 2.833921 4.048681 15 H 4.431214 5.219809 4.084954 3.846296 5.116519 16 H 2.894181 3.518637 2.708617 2.339671 3.769025 6 7 8 9 10 6 C 0.000000 7 H 1.086517 0.000000 8 H 1.087655 1.736633 0.000000 9 C 3.011803 2.833922 4.048681 0.000000 10 H 2.708617 2.339671 3.769025 1.071937 0.000000 11 H 4.084953 3.846296 5.116519 1.073564 1.822049 12 C 1.514832 2.134453 2.111797 3.433652 2.894180 13 H 2.186760 2.508985 2.468419 4.250337 3.518636 14 C 2.536060 3.229111 3.207369 3.513225 3.155629 15 H 3.504429 4.117057 4.082683 4.358069 3.902230 16 H 2.823605 3.571830 3.574610 3.155629 3.131235 11 12 13 14 15 11 H 0.000000 12 C 4.431214 0.000000 13 H 5.219808 1.077144 0.000000 14 C 4.358069 1.315830 2.064187 0.000000 15 H 5.097031 2.084783 2.391929 1.073564 0.000000 16 H 3.902231 2.097315 3.038481 1.071937 1.822049 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631638 -0.048765 0.339570 2 1 0 -2.440259 0.015706 1.048240 3 6 0 -0.574266 1.022124 0.512414 4 1 0 -0.162521 0.958177 1.515856 5 1 0 -1.076045 1.985385 0.454625 6 6 0 0.574265 1.022124 -0.512414 7 1 0 0.162521 0.958177 -1.515856 8 1 0 1.076045 1.985385 -0.454625 9 6 0 -1.660465 -0.996104 -0.573188 10 1 0 -0.879062 -1.125240 -1.295533 11 1 0 -2.471795 -1.697555 -0.620612 12 6 0 1.631638 -0.048765 -0.339570 13 1 0 2.440259 0.015705 -1.048241 14 6 0 1.660465 -0.996104 0.573188 15 1 0 2.471795 -1.697555 0.620612 16 1 0 0.879063 -1.125239 1.295534 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2938319 2.5967568 2.1657192 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04287 -0.97395 -0.88532 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65808 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58970 -0.54561 -0.53766 -0.49745 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19971 0.26774 0.29716 0.31369 Alpha virt. eigenvalues -- 0.32282 0.34368 0.36163 0.36919 0.38837 Alpha virt. eigenvalues -- 0.39061 0.39235 0.40768 0.51504 0.52365 Alpha virt. eigenvalues -- 0.58871 0.64708 0.85309 0.90946 0.91951 Alpha virt. eigenvalues -- 0.94941 0.99227 1.03979 1.05957 1.07817 Alpha virt. eigenvalues -- 1.09174 1.09404 1.11295 1.11754 1.15049 Alpha virt. eigenvalues -- 1.19443 1.21594 1.33703 1.33741 1.36435 Alpha virt. eigenvalues -- 1.37468 1.38146 1.40895 1.42917 1.43969 Alpha virt. eigenvalues -- 1.44883 1.48463 1.51473 1.63182 1.65934 Alpha virt. eigenvalues -- 1.70905 1.78136 1.99483 2.04427 2.26751 Alpha virt. eigenvalues -- 2.65524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.255864 0.403810 0.268278 -0.048622 -0.050645 -0.072123 2 H 0.403810 0.465896 -0.042425 -0.000361 -0.000820 0.002273 3 C 0.268278 -0.042425 5.429615 0.382910 0.390265 0.257366 4 H -0.048622 -0.000361 0.382910 0.509692 -0.028480 -0.042183 5 H -0.050645 -0.000820 0.390265 -0.028480 0.506681 -0.041963 6 C -0.072123 0.002273 0.257366 -0.042183 -0.041963 5.429615 7 H -0.002280 0.000023 -0.042183 0.003380 -0.001064 0.382910 8 H 0.003273 -0.000028 -0.041963 -0.001064 -0.003291 0.390265 9 C 0.548272 -0.044975 -0.069806 0.000874 0.001055 -0.003158 10 H -0.049629 0.002265 -0.002900 0.000042 0.000025 -0.001317 11 H -0.052361 -0.002728 0.002537 -0.000053 -0.000058 0.000014 12 C 0.003951 -0.000068 -0.072123 -0.002280 0.003273 0.268278 13 H -0.000068 0.000000 0.002273 0.000023 -0.000028 -0.042425 14 C -0.001534 0.000024 -0.003158 0.002151 -0.000034 -0.069806 15 H 0.000007 0.000000 0.000014 -0.000044 0.000000 0.002537 16 H 0.001307 0.000027 -0.001317 0.000036 0.000093 -0.002900 7 8 9 10 11 12 1 C -0.002280 0.003273 0.548272 -0.049629 -0.052361 0.003951 2 H 0.000023 -0.000028 -0.044975 0.002265 -0.002728 -0.000068 3 C -0.042183 -0.041963 -0.069806 -0.002900 0.002537 -0.072123 4 H 0.003380 -0.001064 0.000874 0.000042 -0.000053 -0.002280 5 H -0.001064 -0.003291 0.001055 0.000025 -0.000058 0.003273 6 C 0.382910 0.390265 -0.003158 -0.001317 0.000014 0.268278 7 H 0.509692 -0.028480 0.002151 0.000036 -0.000044 -0.048622 8 H -0.028480 0.506681 -0.000034 0.000093 0.000000 -0.050645 9 C 0.002151 -0.000034 5.202869 0.396639 0.397006 -0.001534 10 H 0.000036 0.000093 0.396639 0.455047 -0.021464 0.001307 11 H -0.000044 0.000000 0.397006 -0.021464 0.468714 0.000007 12 C -0.048622 -0.050645 -0.001534 0.001307 0.000007 5.255864 13 H -0.000361 -0.000820 0.000024 0.000027 0.000000 0.403810 14 C 0.000874 0.001055 -0.002603 0.001271 0.000034 0.548272 15 H -0.000053 -0.000058 0.000034 0.000010 0.000000 -0.052361 16 H 0.000042 0.000025 0.001271 0.000022 0.000010 -0.049629 13 14 15 16 1 C -0.000068 -0.001534 0.000007 0.001307 2 H 0.000000 0.000024 0.000000 0.000027 3 C 0.002273 -0.003158 0.000014 -0.001317 4 H 0.000023 0.002151 -0.000044 0.000036 5 H -0.000028 -0.000034 0.000000 0.000093 6 C -0.042425 -0.069806 0.002537 -0.002900 7 H -0.000361 0.000874 -0.000053 0.000042 8 H -0.000820 0.001055 -0.000058 0.000025 9 C 0.000024 -0.002603 0.000034 0.001271 10 H 0.000027 0.001271 0.000010 0.000022 11 H 0.000000 0.000034 0.000000 0.000010 12 C 0.403810 0.548272 -0.052361 -0.049629 13 H 0.465896 -0.044975 -0.002728 0.002265 14 C -0.044975 5.202869 0.397006 0.396639 15 H -0.002728 0.397006 0.468714 -0.021464 16 H 0.002265 0.396639 -0.021464 0.455047 Mulliken atomic charges: 1 1 C -0.207499 2 H 0.217088 3 C -0.457384 4 H 0.223980 5 H 0.224990 6 C -0.457384 7 H 0.223980 8 H 0.224990 9 C -0.428086 10 H 0.218526 11 H 0.208384 12 C -0.207499 13 H 0.217088 14 C -0.428086 15 H 0.208384 16 H 0.218526 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009589 3 C -0.008413 6 C -0.008413 9 C -0.001176 12 C 0.009589 14 C -0.001176 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.9640 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4550 Z= 0.0000 Tot= 0.4550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6980 YY= -38.4470 ZZ= -38.4994 XY= 0.0000 XZ= -2.1582 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1499 YY= 0.1012 ZZ= 0.0487 XY= 0.0000 XZ= -2.1582 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.3559 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.0006 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.5487 YYZ= 0.0000 XYZ= -3.3085 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6816 YYYY= -243.2406 ZZZZ= -130.5539 XXXY= 0.0000 XXXZ= -19.6938 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -5.0616 ZZZY= 0.0000 XXYY= -117.4449 XXZZ= -111.0414 YYZZ= -63.4297 XXYZ= 0.0000 YYXZ= 4.3211 ZZXY= 0.0000 N-N= 2.237671400956D+02 E-N=-9.857920109386D+02 KE= 2.312699906739D+02 1|1|UNPC-CHWS-136|FOpt|RHF|3-21G|C6H10|JM3109|08-Dec-2011|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-1.2860433547,-0.0 750904769,1.0581355231|H,-1.6729674636,-0.028307697,2.0622966298|C,-0. 2789413483,1.0093460394,0.7349363596|H,0.5526888357,0.9427214962,1.430 976581|H,-0.7584362012,1.9657644794,0.9307481033|C,0.261339072,1.03461 29483,-0.7061929288|H,-0.5691751622,0.9733612384,-1.4040567511|H,0.724 0234909,2.0044469722,-0.874534501|C,-1.7276908337,-1.0148910173,0.2499 703355|H,-1.3706568078,-1.1266031467,-0.7545673009|H,-2.4618827475,-1. 7274843915,0.5751057004|C,1.2871297597,-0.0224287088,-1.0599316733|H,1 .6729282605,0.0597116683,-2.0622544255|C,1.7453103418,-0.9770412058,-0 .2787824855|H,2.4917436262,-1.667154402,-0.6239219043|H,1.3905305422,- 1.1235638164,0.7220727376||Version=IA32W-G09RevB.01|State=1-A|HF=-231. 6877161|RMSD=2.353e-009|RMSF=1.461e-005|Dipole=-0.0015618,0.1789704,0. 0025523|Quadrupole=-1.4004678,0.0755641,1.3249037,-0.0007569,-0.850011 5,-0.0252392|PG=C01 [X(C6H10)]||@ Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 15:48:29 2011.