Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3460149.cx1/Gau-9802.inp -scrdir=/tmp/pbs.3460149.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 9803. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian Development Version, Revision H.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, 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, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 29-Jan-2010 ****************************************** %chk=/work/lmt09/PHD_Y1/BCHDT/CON_RES/ONIOM_CON_DEBUG/test725_low_level_AM1_UFF %mem=2400mb ---------------------------------------------------------------------- # nonstd 1/9=11,11=1,14=-1,18=20,19=9,26=1,38=1,52=2/1,3; 2/9=110,12=2 ,15=1,17=6,18=5,40=1/2; 1/9=11,11=1,14=-1,18=20,19=9,38=1,52=2,53=3172 /20; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/5=0,17=4,18=4,35=1/1; 5/5 =2,7=128,17=30000000,35=1,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,30= 1,33=-1/1,2,3,16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=2032/20; 3/5=1, 6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=0,8=1,17=4,18=4/1,5; 5/ 5=2,7=128,17=31000200,28=2,38=6/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1, 45=1/1; 10/10=900005,28=2,31=1/3; 6/7=2,8=2,9=2,10=2/1; 7/7=1,30=1,33= -1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=1022/20; 3/5=2,16=1,25=1,4 1=700000,71=1/1,2,3; 4/5=0,17=4,18=4,35=1/1; 5/5=2,7=128,17=30000000,3 5=1,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/9= 11,11=1,14=-1,18=20,19=9,52=2,53=3015/20; 7/9=1,44=-1/16; 1/9=11,11=1, 14=-1,18=20,19=9,52=2/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 1/ 9=11,11=1,14=-1,18=20,19=9,52=2,53=3173/20; 3/5=2,16=1,25=1,41=700000, 71=1,135=20/1,2,3; 4/5=5,16=3,17=4,18=4,35=1/1; 5/5=2,7=128,17=3000000 0,35=1,38=5/2; 7/7=1,30=1,33=-1/1,2,3,16; 1/9=11,11=1,14=-1,18=20,19=9 ,52=2,53=2033/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5 =5,16=3,17=4,18=4/1,5; 5/5=2,7=128,17=31000200,23=1,28=2,38=5/10; 8/6= 4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=900005,28=2,31=1/3; 7/7=1, 30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=1023/20; 3/5=2,16= 1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=4,18=4,35=1/1; 5/5=2 ,7=128,17=30000000,35=1,38=5/2; 7/7=1,30=1,33=-1/1,2,3,16; 1/9=11,11=1 ,14=-1,18=20,19=9,52=2,53=3015/20; 7/9=1,44=-1/16; 1/9=11,11=1,14=-1,1 8=20,19=9,52=2/3(-21); 2/9=110,15=1/2; 99//99; ---------------------------------------------------------------------- 1/9=11,11=1,14=-1,18=20,19=9,26=1,38=1,52=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 1/9=11,11=1,14=-1,18=20,19=9,38=1,52=2,53=3172/20; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/17=4,18=4,35=1/1; 5/5=2,7=128,17=30000000,35=1,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=2032/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/8=1,17=4,18=4/1,5; 5/5=2,7=128,17=31000200,28=2,38=6/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=900005,28=2,31=1/3; 6/7=2,8=2,9=2,10=2/1; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=1022/20; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/17=4,18=4,35=1/1; 5/5=2,7=128,17=30000000,35=1,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3015/20; 7/9=1,44=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3173/20; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=4,18=4,35=1/1; 5/5=2,7=128,17=30000000,35=1,38=5/2; 7/7=1,30=1,33=-1/1,2,3,16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=2033/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=5,16=3,17=4,18=4/1,5; 5/5=2,7=128,17=31000200,23=1,28=2,38=5/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=900005,28=2,31=1/3; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=1023/20; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=4,18=4,35=1/1; 5/5=2,7=128,17=30000000,35=1,38=5/2; 7/7=1,30=1,33=-1/1,2,3,16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3015/20; 7/9=1,44=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2/3(-21); 2/9=110,15=1/2; 99//99; ONIOM: restoring gridpoint 3 on chk file. ---------------------------------------------------------------------- Gaussian Test Job 725 adapted: #p ONIOM(CAS(4,4)/6-31g*:AM1) SCF=(maxc ycles=128) Opt=Conical Test NoSymm oniom conical intersection ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 for low level calculation on real system. Charge = 0 Multiplicity = 1 for high level calculation on model system. Charge = 0 Multiplicity = 1 for low level calculation on model system. C 0 0.26283 0. 0.67812 H C 0 -0.26283 0. -0.67812 H C 0 1.90791 -0.01559 -0.67875 H C 0 2.42928 0.01559 0.67875 H H 0 0.18859 0.89788 1.27034 H H 0 0.1863 -0.89646 1.2723 H H 0 -0.49951 -0.91954 -1.17297 H H 0 -0.48455 0.92019 -1.17867 H H 0 1.96237 -0.92713 -1.25248 H H 0 2.67864 -0.89151 1.18914 H C 0 2.76487 1.35442 1.36178 L H 4 0. 0. H 0 3.07023 1.17319 2.37114 L H 0 3.55832 1.83695 0.83028 L H 0 1.89922 1.98334 1.35849 L C 0 1.97991 1.2497 -1.55366 L H 3 0. 0. H 0 1.63973 1.01991 -2.54177 L H 0 1.35888 2.01154 -1.13079 L H 0 2.99116 1.59677 -1.59629 L GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4545 estimate D2E/DX2 ! ! R2 R(1,3) 2.1325 estimate D2E/DX2 ! ! R3 R(1,4) 2.1665 estimate D2E/DX2 ! ! R4 R(1,5) 1.0782 estimate D2E/DX2 ! ! R5 R(1,6) 1.0782 estimate D2E/DX2 ! ! R6 R(1,10) 2.6253 estimate D2E/DX2 ! ! R7 R(2,3) 2.1708 estimate D2E/DX2 ! ! R8 R(2,7) 1.0707 estimate D2E/DX2 ! ! R9 R(2,8) 1.0707 estimate D2E/DX2 ! ! R10 R(2,9) 2.4781 estimate D2E/DX2 ! ! R11 R(2,17) 2.6232 estimate D2E/DX2 ! ! R12 R(3,4) 1.4545 estimate D2E/DX2 ! ! R13 R(3,7) 2.6186 estimate D2E/DX2 ! ! R14 R(3,8) 2.6171 estimate D2E/DX2 ! ! R15 R(3,9) 1.0784 estimate D2E/DX2 ! ! R16 R(3,15) 1.54 estimate D2E/DX2 ! ! R17 R(4,5) 2.4797 estimate D2E/DX2 ! ! R18 R(4,6) 2.493 estimate D2E/DX2 ! ! R19 R(4,10) 1.0703 estimate D2E/DX2 ! ! R20 R(4,11) 1.54 estimate D2E/DX2 ! ! R21 R(5,11) 2.618 estimate D2E/DX2 ! ! R22 R(8,15) 2.5145 estimate D2E/DX2 ! ! R23 R(11,12) 1.07 estimate D2E/DX2 ! ! R24 R(11,13) 1.07 estimate D2E/DX2 ! ! R25 R(11,14) 1.07 estimate D2E/DX2 ! ! R26 R(15,16) 1.07 estimate D2E/DX2 ! ! R27 R(15,17) 1.07 estimate D2E/DX2 ! ! R28 R(15,18) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.162 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.221 estimate D2E/DX2 ! ! A3 A(5,1,6) 112.6321 estimate D2E/DX2 ! ! A4 A(1,2,7) 120.718 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.712 estimate D2E/DX2 ! ! A6 A(7,2,8) 118.4398 estimate D2E/DX2 ! ! A7 A(4,3,9) 119.771 estimate D2E/DX2 ! ! A8 A(4,3,15) 119.726 estimate D2E/DX2 ! ! A9 A(9,3,15) 112.9461 estimate D2E/DX2 ! ! A10 A(3,4,10) 120.691 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.71 estimate D2E/DX2 ! ! A12 A(10,4,11) 118.3296 estimate D2E/DX2 ! ! A13 A(4,11,12) 109.4712 estimate D2E/DX2 ! ! A14 A(4,11,13) 109.4712 estimate D2E/DX2 ! ! A15 A(4,11,14) 109.4712 estimate D2E/DX2 ! ! A16 A(12,11,13) 109.4713 estimate D2E/DX2 ! ! A17 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A18 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A19 A(3,15,16) 109.4712 estimate D2E/DX2 ! ! A20 A(3,15,17) 109.4712 estimate D2E/DX2 ! ! A21 A(3,15,18) 109.4712 estimate D2E/DX2 ! ! A22 A(16,15,17) 109.4712 estimate D2E/DX2 ! ! A23 A(16,15,18) 109.4712 estimate D2E/DX2 ! ! A24 A(17,15,18) 109.4712 estimate D2E/DX2 ! ! D1 D(5,1,2,7) -159.886 estimate D2E/DX2 ! ! D2 D(5,1,2,8) 15.9011 estimate D2E/DX2 ! ! D3 D(6,1,2,7) -15.0951 estimate D2E/DX2 ! ! D4 D(6,1,2,8) 160.692 estimate D2E/DX2 ! ! D5 D(9,3,4,10) -12.804 estimate D2E/DX2 ! ! D6 D(9,3,4,11) 161.134 estimate D2E/DX2 ! ! D7 D(15,3,4,10) -160.351 estimate D2E/DX2 ! ! D8 D(15,3,4,11) 13.5869 estimate D2E/DX2 ! ! D9 D(4,3,15,16) 174.6399 estimate D2E/DX2 ! ! D10 D(4,3,15,17) -65.3601 estimate D2E/DX2 ! ! D11 D(4,3,15,18) 54.6399 estimate D2E/DX2 ! ! D12 D(9,3,15,16) 25.0249 estimate D2E/DX2 ! ! D13 D(9,3,15,17) 145.0248 estimate D2E/DX2 ! ! D14 D(9,3,15,18) -94.9751 estimate D2E/DX2 ! ! D15 D(3,4,11,12) 176.2374 estimate D2E/DX2 ! ! D16 D(3,4,11,13) -63.7625 estimate D2E/DX2 ! ! D17 D(3,4,11,14) 56.2375 estimate D2E/DX2 ! ! D18 D(10,4,11,12) -9.6843 estimate D2E/DX2 ! ! D19 D(10,4,11,13) 110.3157 estimate D2E/DX2 ! ! D20 D(10,4,11,14) -129.6843 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262834 0.000000 0.678117 2 6 0 -0.262834 0.000000 -0.678117 3 6 0 1.907911 -0.015593 -0.678752 4 6 0 2.429281 0.015593 0.678752 5 1 0 0.188589 0.897878 1.270342 6 1 0 0.186299 -0.896462 1.272300 7 1 0 -0.499505 -0.919542 -1.172971 8 1 0 -0.484547 0.920187 -1.178665 9 1 0 1.962369 -0.927134 -1.252478 10 1 0 2.678643 -0.891513 1.189143 11 6 0 2.764869 1.354419 1.361779 12 1 0 3.070232 1.173192 2.371140 13 1 0 3.558323 1.836949 0.830276 14 1 0 1.899219 1.983338 1.358491 15 6 0 1.979913 1.249697 -1.553656 16 1 0 1.639730 1.019910 -2.541772 17 1 0 1.358876 2.011537 -1.130792 18 1 0 2.991160 1.596774 -1.596292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454544 0.000000 3 C 2.132514 2.170801 0.000000 4 C 2.166503 3.014767 1.454516 0.000000 5 H 1.078159 2.192364 2.754898 2.479739 0.000000 6 H 1.078219 2.193055 2.747086 2.493013 1.794343 7 H 2.203008 1.070725 2.618593 3.589031 3.121901 8 H 2.202944 1.070724 2.617146 3.571930 2.539930 9 H 2.734080 2.478103 1.078441 2.199179 3.583516 10 H 2.625276 3.596351 2.202339 1.070290 3.067390 11 C 2.926094 3.893920 2.602898 1.540000 2.618016 12 H 3.481981 4.667299 3.473621 2.148262 3.097002 13 H 3.775948 4.500097 2.903952 2.148263 3.525708 14 H 2.659755 3.571537 2.854148 2.148262 2.027868 15 C 3.080733 2.712605 1.540000 2.590095 3.362675 16 H 3.647430 2.851872 2.148262 3.464653 4.080798 17 H 2.918860 2.623193 2.148263 2.898967 2.894003 18 H 3.894404 3.739146 2.148263 2.826954 4.069453 6 7 8 9 10 6 H 0.000000 7 H 2.539726 0.000000 8 H 3.123696 1.839799 0.000000 9 H 3.087049 2.463169 3.066829 0.000000 10 H 2.493736 3.959923 4.346785 2.544765 0.000000 11 C 3.423959 4.717202 4.147423 3.561437 2.254207 12 H 3.715910 5.448236 5.030068 4.332359 2.411113 13 H 4.363195 5.298793 4.606636 3.811179 2.889140 14 H 3.351831 4.537498 3.640026 3.910498 2.983446 15 C 3.976063 3.316328 2.514510 2.197637 3.549077 16 H 4.509112 3.195531 2.525977 2.357404 4.318866 17 H 3.950474 3.470819 2.142789 3.002465 3.943549 18 H 4.723589 4.323863 3.565490 2.747131 3.748051 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 H 1.070000 1.747302 1.747303 0.000000 15 C 3.021073 4.074147 2.918797 3.004220 0.000000 16 H 4.076217 5.119232 3.964752 4.025864 1.070000 17 H 2.936244 3.986865 2.951921 2.547410 1.070001 18 H 2.976597 3.990763 2.503516 3.173722 1.070000 16 17 18 16 H 0.000000 17 H 1.747303 0.000000 18 H 1.747303 1.747304 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3578297 2.9840629 2.2082037 ONIOM: Cut between C /H 11 and C 4 factor= 0.723886 0.723886 ONIOM: Cut between C /H 15 and C 3 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 on chk file. ONIOM: generating point 3 -- low level on real system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.3086644329 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Simple Huckel Guess. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884035. SCF Done: E(RAM1) = 0.150836234260 A.U. after 18 cycles Convg = 0.3590D-08 -V/T = 1.0028 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.35109 -1.14127 -1.11273 -0.94867 -0.82157 Alpha occ. eigenvalues -- -0.71891 -0.60611 -0.56338 -0.52791 -0.51557 Alpha occ. eigenvalues -- -0.50988 -0.49431 -0.48916 -0.45273 -0.44237 Alpha occ. eigenvalues -- -0.43288 -0.40246 -0.25959 Alpha virt. eigenvalues -- 0.01856 0.04951 0.14578 0.15231 0.16125 Alpha virt. eigenvalues -- 0.16272 0.16718 0.17194 0.17390 0.18426 Alpha virt. eigenvalues -- 0.18659 0.18768 0.19316 0.19397 0.20445 Alpha virt. eigenvalues -- 0.20984 0.21236 0.21482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058716 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.399646 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.010969 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.349854 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888432 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890464 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.886649 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.885537 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.874405 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870225 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.152296 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.929137 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.930829 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.935395 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.191381 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.921066 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.913731 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.911268 Mulliken atomic charges: 1 1 C -0.058716 2 C -0.399646 3 C -0.010969 4 C -0.349854 5 H 0.111568 6 H 0.109536 7 H 0.113351 8 H 0.114463 9 H 0.125595 10 H 0.129775 11 C -0.152296 12 H 0.070863 13 H 0.069171 14 H 0.064605 15 C -0.191381 16 H 0.078934 17 H 0.086269 18 H 0.088732 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162389 2 C -0.171833 3 C 0.114626 4 C -0.220079 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.052343 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.062554 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.1963 Z= -0.1168 Tot= 0.2780 N-N= 1.543086644329D+02 E-N=-2.306877276938D+02 KE=-5.404678558537D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.127954422 RMS 0.041626433 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.3973895436 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.459D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Pairs of Alpha orbitals switched: 12 15 Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic Defining IBUGAM State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.003679 CU -0.233942 UV -0.061117 TOTAL -155.945977 WARNING! : large rotation I J = 15 14 Step scaled by 0.9554938772794572 ITN= 1 MaxIt=128 E= -155.6472392386 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 15 14 Step scaled by 0.6607477937654551 ITN= 2 MaxIt=128 E= -155.8262704183 DE=-1.79D-01 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9006039718 DE=-7.43D-02 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9275913922 DE=-2.70D-02 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9320825702 DE=-4.49D-03 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9328714806 DE=-7.89D-04 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9335809145 DE=-7.09D-04 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9338551898 DE=-2.74D-04 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9338969374 DE=-4.17D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt=128 E= -155.9339110742 DE=-1.41D-05 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt=128 E= -155.9339148568 DE=-3.78D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt=128 E= -155.9339150541 DE=-1.97D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt=128 E= -155.9339144792 DE= 5.75D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt=128 E= -155.9339136969 DE= 7.82D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt=128 E= -155.9339130626 DE= 6.34D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt=128 E= -155.9339125726 DE= 4.90D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt=128 E= -155.9339122271 DE= 3.46D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt=128 E= -155.9339119855 DE= 2.42D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt=128 E= -155.9339118216 DE= 1.64D-07 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt=128 E= -155.9339117107 DE= 1.11D-07 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt=128 E= -155.9339116365 DE= 7.42D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt=128 E= -155.9339115869 DE= 4.96D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt=128 E= -155.9339115539 DE= 3.30D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt=128 E= -155.9339115320 DE= 2.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt=128 E= -155.9339115175 DE= 1.45D-08 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt=128 E= -155.9339115079 DE= 9.62D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.187114D+01 2 0.884804D-03 0.104406D+01 3 0.112130D-02 0.616446D+00 0.948660D+00 4 -0.223189D+00 -0.385115D-02 0.297732D-02 0.136144D+00 Density Matrix for State 1 1 2 3 4 1 0.190971D+01 2 -0.884327D-03 0.175021D+01 3 -0.112110D-02 -0.616446D+00 0.151963D+00 4 0.223189D+00 0.385115D-02 -0.297719D-02 0.188116D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.189042D+01 2 0.238253D-06 0.139713D+01 3 0.100129D-06 -0.139552D-07 0.550312D+00 4 -0.170669D-07 0.283229D-09 0.618559D-07 0.162130D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0057465 Derivative Coupling 0.0728904551 0.0008653158 0.0831348337 0.0481337089 -0.0004732789 -0.0505309775 -0.0709538255 -0.0013017577 -0.0831840269 -0.0492891758 0.0007976118 0.0506773438 -0.0136599847 -0.0016845868 0.0040600084 -0.0130669389 0.0016872244 0.0038852080 -0.0032417037 0.0005532039 0.0010705348 -0.0030195198 -0.0004790075 0.0009761852 0.0128948122 0.0013690137 -0.0039616604 0.0032710465 0.0005315520 -0.0010896403 0.0028695862 -0.0005743553 -0.0009507627 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0131715396 -0.0012909355 -0.0040870461 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference 0.1297665583 0.0001146023 -0.0198206221 0.0169973609 -0.0008947501 -0.0619738058 -0.1325760373 0.0008596995 0.0185868923 -0.0169124130 0.0002617297 0.0636882158 -0.0007243177 -0.0034724424 0.0020979811 -0.0005287141 0.0033492560 0.0019763664 -0.0042747308 -0.0004013802 0.0038259067 -0.0039565099 0.0004887029 0.0036877422 0.0016024351 0.0031265448 -0.0022938138 0.0046795728 -0.0003766762 -0.0039796042 0.0041515442 0.0004691086 -0.0037104578 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0017752513 -0.0035243949 -0.0020848007 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State -0.0068330492 -0.0007617902 0.0080164255 -0.0071254338 0.0007288344 0.0000166654 0.0097338608 -0.0213315123 0.0052152230 0.0015303753 -0.0251933112 -0.0125077040 -0.0009892924 0.0019074359 0.0040974397 -0.0012671482 -0.0015941112 0.0042176052 0.0032071762 0.0008380668 -0.0016065304 0.0033101498 -0.0007767078 -0.0017324285 -0.0008399953 -0.0026224285 -0.0041746207 -0.0035042821 0.0007689149 0.0012538559 0.0032394464 0.0254130301 0.0152129441 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004618075 0.0226235790 -0.0180088751 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.1229335091 -0.0006471879 -0.0118041967 0.0098719271 -0.0001659156 -0.0619571404 -0.1228421765 -0.0204718128 0.0238021152 -0.0153820377 -0.0249315814 0.0511805117 -0.0017136100 -0.0015650065 0.0061954208 -0.0017958623 0.0017551449 0.0061939716 -0.0010675546 0.0004366865 0.0022193763 -0.0006463601 -0.0002880049 0.0019553137 0.0007624398 0.0005041162 -0.0064684344 0.0011752907 0.0003922387 -0.0027257484 0.0073909906 0.0258821387 0.0115024863 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0013134438 0.0190991841 -0.0200936758 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos= 0.611 and it is: 0.914 rad or : 52.37 degrees. The length**2 of DerCp is:0.0349 and GrDif is:0.0438 But the length of DerCp is:0.1867 and GrDif is:0.2094 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1867) and UGrDif(L=0.2094) is 52.37 degs Angle of Force (L=0.2013) and UGrDif(L=0.2094) is 16.09 degs Angle of Force (L=0.2013) and DerCp (L=0.1867) is 54.35 degs Projected Gradient of iVec State. 0.0030669464 -0.0007478440 0.0071166748 -0.0055780294 0.0006607636 -0.0048134859 -0.0003576400 -0.0212775185 0.0060250336 -0.0000183645 -0.0251691172 -0.0075520638 -0.0011306456 0.0016442478 0.0042762155 -0.0013904399 -0.0013398544 0.0043864111 0.0028755930 0.0008125035 -0.0013216550 0.0030031262 -0.0007443192 -0.0014582024 -0.0006398246 -0.0023864171 -0.0043669832 -0.0031430998 0.0007450055 0.0009576914 0.0035596637 0.0254433759 0.0149372331 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002472855 0.0223591742 -0.0181868691 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00759 MAX= 0.02544 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.711808 0.488444 -0.331495 -0.111669 0.382335 0.381911 2 C 0.488444 5.246587 -0.113999 -0.039170 -0.035920 -0.035996 3 C -0.331495 -0.113999 5.717795 0.483549 0.005062 0.004977 4 C -0.111669 -0.039170 0.483549 5.248965 -0.007749 -0.007351 5 H 0.382335 -0.035920 0.005062 -0.007749 0.488423 -0.025236 6 H 0.381911 -0.035996 0.004977 -0.007351 -0.025236 0.489583 7 H -0.039112 0.401170 -0.004683 0.000851 0.002311 -0.002088 8 H -0.039160 0.401486 -0.004682 0.000863 -0.002078 0.002321 9 H 0.004619 -0.007687 0.382294 -0.035941 0.000040 -0.000134 10 H -0.004629 0.000846 -0.039563 0.400802 0.000516 -0.001378 11 H -0.005150 0.000841 -0.038004 0.396541 -0.001455 0.000533 12 H 0.004469 -0.009072 0.379937 -0.034714 -0.000139 0.000037 7 8 9 10 11 12 1 C -0.039112 -0.039160 0.004619 -0.004629 -0.005150 0.004469 2 C 0.401170 0.401486 -0.007687 0.000846 0.000841 -0.009072 3 C -0.004683 -0.004682 0.382294 -0.039563 -0.038004 0.379937 4 C 0.000851 0.000863 -0.035941 0.400802 0.396541 -0.034714 5 H 0.002311 -0.002078 0.000040 0.000516 -0.001455 -0.000139 6 H -0.002088 0.002321 -0.000134 -0.001378 0.000533 0.000037 7 H 0.492244 -0.026173 -0.001496 -0.000001 -0.000021 0.000545 8 H -0.026173 0.491931 0.000544 -0.000022 0.000003 -0.001638 9 H -0.001496 0.000544 0.485892 -0.001851 0.002148 -0.024362 10 H -0.000001 -0.000022 -0.001851 0.489077 -0.025015 0.002150 11 H -0.000021 0.000003 0.002148 -0.025015 0.500225 -0.002026 12 H 0.000545 -0.001638 -0.024362 0.002150 -0.002026 0.494890 Mulliken atomic charges: 1 1 C -0.442370 2 C -0.297533 3 C -0.441188 4 C -0.294978 5 H 0.193890 6 H 0.192821 7 H 0.176453 8 H 0.176604 9 H 0.195932 10 H 0.179067 11 H 0.171378 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.189922 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055659 2 C 0.055525 3 C -0.055334 4 C 0.055468 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 454.5862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0080 Y= -0.0259 Z= -0.0091 Tot= 0.0286 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4216 YY= -24.8136 ZZ= -25.4167 XY= -0.0530 XZ= 2.1198 YZ= -0.0097 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5377 YY= 2.0704 ZZ= 1.4673 XY= -0.0530 XZ= 2.1198 YZ= -0.0097 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -99.1788 YYY= -0.2696 ZZZ= -0.0538 XYY= -26.9118 XXY= -0.3064 XXZ= 4.7924 XZZ= -27.6738 YZZ= -0.0617 YYZ= -0.0204 XYZ= -0.0197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -490.8844 YYYY= -52.3009 ZZZZ= -138.2297 XXXY= -1.5728 XXXZ= -1.8614 YYYX= -0.8145 YYYZ= -0.3401 ZZZX= -15.9143 ZZZY= -0.7336 XXYY= -76.4794 XXZZ= -92.6175 YYZZ= -26.7131 XXYZ= -0.1939 YYXZ= -4.1559 ZZXY= -0.2688 N-N= 1.173973895436D+02 E-N=-5.978236179679D+02 KE= 1.560476004675D+02 Cartesian Forces: Max 0.122933509 RMS 0.027392817 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 1 on chk file. ONIOM: generating point 1 -- low level on model system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 80.1881729253 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F NBF= 24 NBsUse= 24 1.00D-04 NBFU= 24 Simple Huckel Guess. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=880279. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RAM1) = 0.160731600054 A.U. after 19 cycles Convg = 0.2635D-08 -V/T = 1.0045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.28062 -1.07609 -0.86567 -0.77287 -0.59749 Alpha occ. eigenvalues -- -0.53489 -0.52573 -0.49820 -0.46011 -0.43413 Alpha occ. eigenvalues -- -0.43117 -0.26462 Alpha virt. eigenvalues -- 0.01742 0.04903 0.15062 0.15783 0.16136 Alpha virt. eigenvalues -- 0.16504 0.18229 0.19074 0.19740 0.20226 Alpha virt. eigenvalues -- 0.20684 0.21042 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.054952 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.400960 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.057354 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.397614 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888763 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.889310 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.885653 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.885712 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.887363 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.883547 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.883265 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885508 Mulliken atomic charges: 1 1 C -0.054952 2 C -0.400960 3 C -0.057354 4 C -0.397614 5 H 0.111237 6 H 0.110690 7 H 0.114347 8 H 0.114288 9 H 0.112637 10 H 0.116453 11 H 0.116735 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.114492 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.166975 2 C -0.172324 3 C 0.169775 4 C -0.164425 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0668 Y= -0.0003 Z= -0.0013 Tot= 0.0668 N-N= 8.018817292532D+01 E-N=-1.089864186401D+02 KE=-3.558525117981D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.124705966 RMS 0.038092101 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.160731600054 ONIOM: gridpoint 2 method: high system: model energy: -155.933911501528 ONIOM: gridpoint 3 method: low system: real energy: 0.150836234260 ONIOM: extrapolated energy = -155.943806867322 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1853) and UGrDif(L=0.2085) is 53.08 degs Angle of Force (L=0.2557) and UGrDif(L=0.2085) is 40.14 degs Angle of Force (L=0.2557) and DerCp (L=0.1853) is 65.21 degs Conical Intersection: SCoef= 0.05511360 EDif= -0.00574653 (' Scaled Projected Gradient of iVec State. ') 0.0120153232 0.0016111296 0.0126522121 0.0011325956 0.0027923221 -0.0101570449 -0.0104891587 -0.0412428968 0.0194075764 -0.0121755883 -0.0485506525 -0.0208877197 -0.0002200625 0.0020423870 0.0044554313 -0.0023148107 -0.0011697453 0.0047412692 0.0025932097 0.0009136728 -0.0011807359 0.0048929795 -0.0002781002 -0.0013690522 0.0007262298 -0.0009263570 -0.0054278622 -0.0024668759 0.0010676603 0.0009550404 0.0153233019 0.0772828419 0.0385941791 -0.0097076884 0.0067186496 -0.0320191611 -0.0258623018 -0.0152115219 0.0183856503 0.0270724683 -0.0223524443 0.0003968144 0.0033743263 0.0656087140 -0.0457054622 0.0114868478 0.0078492189 0.0318343648 0.0187026783 -0.0268826099 -0.0139590580 -0.0340834742 -0.0092722683 -0.0007164418 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012015323 -0.001611130 -0.012652212 2 6 -0.001132596 -0.002792322 0.010157045 3 6 0.010489159 0.041242897 -0.019407576 4 6 0.012175588 0.048550652 0.020887720 5 1 0.000220063 -0.002042387 -0.004455431 6 1 0.002314811 0.001169745 -0.004741269 7 1 -0.002593210 -0.000913673 0.001180736 8 1 -0.004892979 0.000278100 0.001369052 9 1 -0.000726230 0.000926357 0.005427862 10 1 0.002466876 -0.001067660 -0.000955040 11 6 -0.015323302 -0.077282842 -0.038594179 12 1 0.009707688 -0.006718650 0.032019161 13 1 0.025862302 0.015211522 -0.018385650 14 1 -0.027072468 0.022352444 -0.000396814 15 6 -0.003374326 -0.065608714 0.045705462 16 1 -0.011486848 -0.007849219 -0.031834365 17 1 -0.018702678 0.026882610 0.013959058 18 1 0.034083474 0.009272268 0.000716442 ------------------------------------------------------------------- Cartesian Forces: Max 0.077282842 RMS 0.022416784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055038058 RMS 0.013709027 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00332 0.01004 0.01368 0.01543 Eigenvalues --- 0.01565 0.01691 0.01834 0.01889 0.02045 Eigenvalues --- 0.02226 0.02972 0.03559 0.05273 0.06618 Eigenvalues --- 0.07243 0.07243 0.07243 0.11751 0.12760 Eigenvalues --- 0.14646 0.15026 0.15533 0.15789 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20083 0.21820 0.27304 0.27753 0.30253 Eigenvalues --- 0.32884 0.34568 0.35096 0.35516 0.36454 Eigenvalues --- 0.36892 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.375481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 56.81 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.06062603 RMS(Int)= 0.00205936 Iteration 2 RMS(Cart)= 0.00227503 RMS(Int)= 0.00035717 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00035716 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74869 -0.01589 0.00000 -0.01487 -0.01470 2.73399 R2 4.02987 -0.00940 0.00000 -0.06043 -0.06109 3.96878 R3 4.09410 0.00838 0.00000 0.04648 0.04746 4.14155 R4 2.03743 -0.00183 0.00000 -0.00137 -0.00165 2.03577 R5 2.03754 -0.00404 0.00000 -0.00392 -0.00419 2.03335 R6 4.96105 0.00056 0.00000 0.02701 0.02671 4.98776 R7 4.10222 0.00613 0.00000 0.04027 0.04016 4.14237 R8 2.02338 -0.00256 0.00000 -0.00126 -0.00087 2.02250 R9 2.02337 -0.00116 0.00000 -0.00096 -0.00113 2.02224 R10 4.68294 -0.00556 0.00000 -0.03372 -0.03385 4.64909 R11 4.95712 -0.00026 0.00000 0.05727 0.05752 5.01464 R12 2.74864 -0.00721 0.00000 -0.00768 -0.00767 2.74097 R13 4.94842 0.00574 0.00000 0.07381 0.07316 5.02158 R14 4.94569 0.00283 0.00000 0.05351 0.05378 4.99947 R15 2.03796 -0.00101 0.00000 -0.00288 -0.00282 2.03513 R16 2.91018 -0.04798 0.00000 -0.06538 -0.06564 2.84454 R17 4.68603 -0.00376 0.00000 -0.08082 -0.08044 4.60559 R18 4.71111 0.00057 0.00000 0.00116 0.00172 4.71283 R19 2.02256 0.00069 0.00000 0.00027 0.00044 2.02300 R20 2.91018 -0.05504 0.00000 -0.07303 -0.07262 2.83756 R21 4.94733 0.00507 0.00000 0.13065 0.12971 5.07704 R22 4.75173 0.00562 0.00000 0.05950 0.05981 4.81154 R23 2.02201 0.03411 0.00000 0.03440 0.03440 2.05641 R24 2.02201 0.03517 0.00000 0.03547 0.03547 2.05747 R25 2.02201 0.03504 0.00000 0.03534 0.03534 2.05734 R26 2.02201 0.03474 0.00000 0.03503 0.03503 2.05703 R27 2.02201 0.03554 0.00000 0.03549 0.03545 2.05746 R28 2.02201 0.03519 0.00000 0.03549 0.03549 2.05749 A1 2.07977 -0.00089 0.00000 0.00702 0.00614 2.08590 A2 2.08080 -0.00077 0.00000 0.00573 0.00570 2.08650 A3 1.96580 0.00341 0.00000 0.01815 0.01757 1.98337 A4 2.10693 -0.00149 0.00000 -0.00304 -0.00272 2.10421 A5 2.10682 -0.00099 0.00000 -0.00141 -0.00172 2.10510 A6 2.06716 0.00269 0.00000 0.00421 0.00419 2.07135 A7 2.09040 -0.00434 0.00000 -0.00987 -0.01025 2.08015 A8 2.08961 -0.00092 0.00000 -0.00124 -0.00066 2.08895 A9 1.97128 0.00467 0.00000 0.01136 0.01132 1.98260 A10 2.10645 -0.00046 0.00000 -0.00345 -0.00397 2.10249 A11 2.10679 -0.00040 0.00000 -0.00253 -0.00277 2.10401 A12 2.06524 0.00069 0.00000 0.00065 -0.00017 2.06507 A13 1.91063 -0.00135 0.00000 -0.00281 -0.00282 1.90781 A14 1.91063 -0.00211 0.00000 -0.00614 -0.00615 1.90449 A15 1.91063 0.00321 0.00000 0.00836 0.00836 1.91899 A16 1.91063 0.00102 0.00000 0.00076 0.00074 1.91137 A17 1.91063 0.00011 0.00000 0.00264 0.00263 1.91326 A18 1.91063 -0.00088 0.00000 -0.00280 -0.00279 1.90785 A19 1.91063 0.00001 0.00000 0.00138 0.00140 1.91203 A20 1.91063 0.00348 0.00000 0.00008 -0.00022 1.91041 A21 1.91063 -0.00539 0.00000 -0.01129 -0.01122 1.89942 A22 1.91063 0.00012 0.00000 0.00294 0.00297 1.91361 A23 1.91063 0.00195 0.00000 0.00464 0.00465 1.91528 A24 1.91063 -0.00018 0.00000 0.00223 0.00236 1.91300 D1 -2.79054 -0.00346 0.00000 -0.02667 -0.02631 -2.81684 D2 0.27753 0.00005 0.00000 -0.03045 -0.03008 0.24745 D3 -0.26346 0.00079 0.00000 0.03391 0.03441 -0.22905 D4 2.80460 0.00430 0.00000 0.03013 0.03064 2.83525 D5 -0.22347 0.00033 0.00000 0.02305 0.02299 -0.20048 D6 2.81232 -0.00149 0.00000 -0.03667 -0.03712 2.77520 D7 -2.79865 0.00004 0.00000 0.01902 0.01866 -2.78000 D8 0.23714 -0.00179 0.00000 -0.04070 -0.04145 0.19569 D9 3.04804 -0.00155 0.00000 0.01023 0.01033 3.05837 D10 -1.14075 0.00074 0.00000 0.01474 0.01470 -1.12605 D11 0.95365 -0.00065 0.00000 0.01061 0.01064 0.96429 D12 0.43677 0.00079 0.00000 0.01265 0.01257 0.44934 D13 2.53116 0.00308 0.00000 0.01715 0.01694 2.54810 D14 -1.65763 0.00169 0.00000 0.01302 0.01288 -1.64475 D15 3.07592 0.00139 0.00000 -0.00738 -0.00714 3.06878 D16 -1.11287 0.00051 0.00000 -0.01194 -0.01168 -1.12455 D17 0.98153 0.00011 0.00000 -0.01401 -0.01377 0.96776 D18 -0.16902 -0.00046 0.00000 -0.06596 -0.06621 -0.23523 D19 1.92537 -0.00134 0.00000 -0.07052 -0.07075 1.85463 D20 -2.26342 -0.00174 0.00000 -0.07259 -0.07284 -2.33625 Item Value Threshold Converged? Maximum Force 0.055038 0.000450 NO RMS Force 0.013709 0.000300 NO Maximum Displacement 0.150389 0.001800 NO RMS Displacement 0.061684 0.001200 NO Predicted change in Energy=-1.551480D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229118 -0.046468 0.637683 2 6 0 -0.295818 -0.010503 -0.710012 3 6 0 1.894951 0.015612 -0.639788 4 6 0 2.416868 0.059767 0.712795 5 1 0 0.170610 0.835359 1.253719 6 1 0 0.195471 -0.965732 1.195894 7 1 0 -0.521822 -0.918012 -1.230409 8 1 0 -0.531336 0.922405 -1.178390 9 1 0 1.943653 -0.907958 -1.191566 10 1 0 2.675694 -0.844243 1.224458 11 6 0 2.802415 1.368563 1.339788 12 1 0 3.098139 1.199195 2.373252 13 1 0 3.637905 1.796002 0.787821 14 1 0 1.960169 2.057712 1.308772 15 6 0 1.972931 1.241808 -1.509379 16 1 0 1.614494 1.002850 -2.509045 17 1 0 1.358613 2.031128 -1.079284 18 1 0 3.009307 1.571743 -1.559464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446766 0.000000 3 C 2.100187 2.192050 0.000000 4 C 2.191616 3.063982 1.450457 0.000000 5 H 1.077285 2.188442 2.688997 2.437175 0.000000 6 H 1.076001 2.187762 2.687191 2.493921 1.802190 7 H 2.193916 1.070263 2.657307 3.656227 3.118439 8 H 2.194340 1.070124 2.645607 3.607303 2.532876 9 H 2.651027 2.460193 1.076946 2.187925 3.487442 10 H 2.639410 3.642414 2.196433 1.070525 3.016184 11 C 3.019457 3.962645 2.563725 1.501570 2.686655 12 H 3.577032 4.742239 3.453540 2.125922 3.155338 13 H 3.877766 4.580518 2.871540 2.123928 3.627952 14 H 2.806149 3.666399 2.823351 2.134372 2.167880 15 C 3.051297 2.711917 1.505267 2.555848 3.323895 16 H 3.594751 2.812952 2.132468 3.451589 4.033764 17 H 2.922351 2.653632 2.131460 2.866655 2.878215 18 H 3.895576 3.761506 2.123473 2.792886 4.063799 6 7 8 9 10 6 H 0.000000 7 H 2.530560 0.000000 8 H 3.119381 1.841177 0.000000 9 H 2.959636 2.465801 3.078307 0.000000 10 H 2.483361 4.031863 4.379471 2.525295 0.000000 11 C 3.502256 4.783816 4.201688 3.511093 2.219430 12 H 3.807698 5.529291 5.085653 4.298937 2.381980 13 H 4.432161 5.361199 4.691666 3.754978 2.843834 14 H 3.502587 4.632780 3.698986 3.879067 2.990055 15 C 3.918048 3.311562 2.546160 2.173328 3.509893 16 H 4.428941 3.144594 2.526203 2.344202 4.298481 17 H 3.938337 3.500900 2.193398 2.998850 3.912759 18 H 4.684917 4.333132 3.619809 2.723947 3.701149 11 12 13 14 15 11 C 0.000000 12 H 1.088203 0.000000 13 H 1.088768 1.777954 0.000000 14 H 1.088699 1.779086 1.776142 0.000000 15 C 2.970162 4.042615 2.890743 2.933911 0.000000 16 H 4.044554 5.106524 3.948748 3.975921 1.088536 17 H 2.894039 3.954500 2.955763 2.462800 1.088758 18 H 2.913717 3.951321 2.440322 3.092512 1.088779 16 17 18 16 H 0.000000 17 H 1.779620 0.000000 18 H 1.780688 1.779438 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5578947 2.9133486 2.1831709 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.4217162892 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884035. SCF Done: E(RAM1) = 0.132433930390 A.U. after 14 cycles Convg = 0.3573D-08 -V/T = 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.119992161 RMS 0.037303639 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.5885450335 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.928D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000143 CU -0.000733 UV -0.000260 TOTAL -155.923807 ITN= 1 MaxIt=128 E= -155.9226714465 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9247950028 DE=-2.12D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9249556526 DE=-1.61D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9249942545 DE=-3.86D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9249915267 DE= 2.73D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9249900188 DE= 1.51D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9249874122 DE= 2.61D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9249861106 DE= 1.30D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9249851480 DE= 9.63D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt=128 E= -155.9249846384 DE= 5.10D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt=128 E= -155.9249843145 DE= 3.24D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt=128 E= -155.9249841370 DE= 1.78D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt=128 E= -155.9249840307 DE= 1.06D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt=128 E= -155.9249839718 DE= 5.90D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt=128 E= -155.9249839378 DE= 3.40D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt=128 E= -155.9249839190 DE= 1.87D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt=128 E= -155.9249839086 DE= 1.04D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt=128 E= -155.9249839030 DE= 5.58D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.186157D+01 2 -0.197819D-02 0.108389D+01 3 0.394735D-02 -0.849554D+00 0.898837D+00 4 0.175433D+00 0.333207D-02 -0.313930D-02 0.155704D+00 Density Matrix for State 1 1 2 3 4 1 0.191629D+01 2 0.197782D-02 0.169791D+01 3 -0.394751D-02 0.849554D+00 0.191273D+00 4 -0.175433D+00 -0.333215D-02 0.313973D-02 0.194534D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188893D+01 2 -0.186483D-06 0.139090D+01 3 -0.780071D-07 -0.440291D-07 0.545055D+00 4 0.410824D-07 -0.394978D-07 0.213355D-06 0.175119D+00 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0269015 Derivative Coupling 0.0901611759 0.0045506932 0.0212667676 0.0200687685 0.0017644183 -0.0469901442 -0.0889955310 -0.0038579022 -0.0202255156 -0.0216048181 -0.0011847422 0.0464450892 -0.0065268530 -0.0023699794 0.0025546904 -0.0048828531 0.0017104794 0.0024101834 -0.0023639313 0.0000202383 0.0017954668 -0.0027961237 -0.0001669226 0.0020440228 0.0063686204 0.0017720952 -0.0027319749 0.0037097562 0.0000124724 -0.0025464282 0.0020456022 -0.0001859477 -0.0016498659 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0048161870 -0.0020649028 -0.0023722914 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference -0.0708335750 0.0012562716 -0.1654018206 -0.0781154146 -0.0043988696 0.0686616563 0.0712100089 -0.0014233310 0.1646888836 0.0773138651 0.0026498730 -0.0677573514 0.0234761865 0.0019189903 -0.0065852045 0.0218010686 -0.0010867488 -0.0062333035 0.0037502431 -0.0009595870 -0.0005232987 0.0036088459 0.0011264672 -0.0004353135 -0.0211848592 -0.0007728279 0.0058442155 -0.0044097807 -0.0012809299 0.0010313376 -0.0019578922 0.0011010521 -0.0001957570 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0246586964 0.0018696400 0.0069059561 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State 0.0912760667 -0.0032615037 0.0753341788 0.0417084439 0.0028100965 -0.0629373376 -0.0931738441 -0.0061753131 -0.0725147362 -0.0452812160 -0.0099680667 0.0601121030 -0.0101373314 0.0001143322 0.0075043694 -0.0111966664 0.0007419389 0.0068561856 -0.0018741346 0.0011847936 0.0017072446 -0.0006493536 -0.0013691371 0.0011108026 0.0097351667 -0.0007393555 -0.0065887509 0.0015093049 0.0012585211 -0.0014774070 0.0053155093 0.0087404721 0.0037377395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0127680545 0.0066632217 -0.0128443918 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.0204424917 -0.0020052320 -0.0900676418 -0.0364069708 -0.0015887731 0.0057243187 -0.0219638352 -0.0075986441 0.0921741474 0.0320326492 -0.0073181937 -0.0076452485 0.0133388550 0.0020333225 0.0009191649 0.0106044022 -0.0003448099 0.0006228822 0.0018761086 0.0002252065 0.0011839459 0.0029594923 -0.0002426699 0.0006754892 -0.0114496925 -0.0015121834 -0.0007445355 -0.0029004758 -0.0000224088 -0.0004460694 0.0033576171 0.0098415242 0.0035419825 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0118906419 0.0085328617 -0.0059384357 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos=-0.670 and it is: 2.305 rad or :132.10 degrees. The length**2 of DerCp is:0.0224 and GrDif is:0.0883 But the length of DerCp is:0.1497 and GrDif is:0.2971 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1497) and UGrDif(L=0.2971) is 132.10 degs Angle of Force (L=0.1445) and UGrDif(L=0.2971) is 36.84 degs Angle of Force (L=0.1445) and DerCp (L=0.1497) is 96.09 degs Projected Gradient of iVec State. -0.0019734421 -0.0062485872 0.0004195358 -0.0012373438 -0.0000869583 -0.0030398566 -0.0006700192 -0.0037705004 0.0013603945 -0.0014615146 -0.0081309238 0.0009477857 0.0031432177 0.0025857978 0.0032328297 0.0002470711 -0.0009356440 0.0028189381 0.0012445004 0.0008280086 0.0001660549 0.0027451131 -0.0008422649 -0.0005866466 -0.0026105005 -0.0023517141 -0.0024471376 -0.0028596838 0.0007932324 0.0008113048 0.0030749902 0.0092726565 0.0049131432 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003576115 0.0088868975 -0.0085963459 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00300 MAX= 0.00927 Cartesian Forces: Max 0.092174147 RMS 0.019669478 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 80.2623522656 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F NBF= 24 NBsUse= 24 1.00D-04 NBFU= 24 Initial guess read from the read-write file. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=880279. SCF Done: E(RAM1) = 0.152789940257 A.U. after 14 cycles Convg = 0.2664D-08 -V/T = 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.118611840 RMS 0.036984839 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.152789940257 ONIOM: gridpoint 2 method: high system: model energy: -155.924983900069 ONIOM: gridpoint 3 method: low system: real energy: 0.132433930390 ONIOM: extrapolated energy = -155.945339909936 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1487) and UGrDif(L=0.2960) is 131.42 degs Angle of Force (L=0.1861) and UGrDif(L=0.2960) is 46.89 degs Angle of Force (L=0.1861) and DerCp (L=0.1487) is 94.83 degs Conical Intersection: SCoef= 0.18176973 EDif= -0.02690151 (' Scaled Projected Gradient of iVec State. ') -0.0137112602 -0.0045244577 -0.0228384067 -0.0090304025 0.0013312901 0.0072095444 0.0092755928 -0.0187975590 0.0430464397 0.0020124182 -0.0270483510 -0.0270534716 0.0073821988 0.0030538263 0.0021404758 0.0033969921 -0.0011521605 0.0019431491 0.0018464380 0.0007368753 0.0000326095 0.0050243799 -0.0003411734 -0.0007289475 -0.0053070383 -0.0003639441 -0.0026803030 -0.0030721106 0.0019047023 0.0014992496 0.0128135982 0.0495506328 0.0213473012 -0.0057728631 0.0015071860 -0.0196884689 -0.0163968172 -0.0097109877 0.0103247828 0.0149262062 -0.0152733737 0.0000453717 0.0002023507 0.0409467763 -0.0278894439 0.0067808589 0.0027217387 0.0192002035 0.0098817522 -0.0180086507 -0.0066515891 -0.0202522942 -0.0065323699 0.0007415036 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013711260 0.004524458 0.022838407 2 6 0.009030402 -0.001331290 -0.007209544 3 6 -0.009275593 0.018797559 -0.043046440 4 6 -0.002012418 0.027048351 0.027053472 5 1 -0.007382199 -0.003053826 -0.002140476 6 1 -0.003396992 0.001152160 -0.001943149 7 1 -0.001846438 -0.000736875 -0.000032609 8 1 -0.005024380 0.000341173 0.000728948 9 1 0.005307038 0.000363944 0.002680303 10 1 0.003072111 -0.001904702 -0.001499250 11 6 -0.012813598 -0.049550633 -0.021347301 12 1 0.005772863 -0.001507186 0.019688469 13 1 0.016396817 0.009710988 -0.010324783 14 1 -0.014926206 0.015273374 -0.000045372 15 6 -0.000202351 -0.040946776 0.027889444 16 1 -0.006780859 -0.002721739 -0.019200203 17 1 -0.009881752 0.018008651 0.006651589 18 1 0.020252294 0.006532370 -0.000741504 ------------------------------------------------------------------- Cartesian Forces: Max 0.049550633 RMS 0.015522578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027912400 RMS 0.008447094 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- 0.00236 0.00339 0.00935 0.01369 0.01489 Eigenvalues --- 0.01559 0.01702 0.01823 0.01856 0.02057 Eigenvalues --- 0.02218 0.02918 0.04581 0.06607 0.07086 Eigenvalues --- 0.07256 0.07317 0.07442 0.11810 0.12861 Eigenvalues --- 0.14524 0.14820 0.15367 0.15757 0.15851 Eigenvalues --- 0.15985 0.16000 0.16000 0.16000 0.16192 Eigenvalues --- 0.19771 0.21797 0.23908 0.27640 0.30002 Eigenvalues --- 0.32738 0.34090 0.34856 0.35259 0.35538 Eigenvalues --- 0.36417 0.36763 0.37210 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.553721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 57.67 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.210 Iteration 1 RMS(Cart)= 0.03827453 RMS(Int)= 0.00100434 Iteration 2 RMS(Cart)= 0.00122877 RMS(Int)= 0.00044414 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00044414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73399 0.00986 0.00000 0.00166 0.00159 2.73558 R2 3.96878 0.01200 0.00000 0.03772 0.03787 4.00664 R3 4.14155 -0.00689 0.00000 -0.05034 -0.05038 4.09117 R4 2.03577 -0.00656 0.00000 -0.00519 -0.00516 2.03061 R5 2.03335 -0.00156 0.00000 -0.00332 -0.00328 2.03006 R6 4.98776 -0.00409 0.00000 0.01739 0.01739 5.00515 R7 4.14237 -0.00584 0.00000 -0.03866 -0.03835 4.10402 R8 2.02250 0.00290 0.00000 0.00096 0.00097 2.02347 R9 2.02224 0.00297 0.00000 0.00100 0.00100 2.02324 R10 4.64909 0.00055 0.00000 0.02510 0.02490 4.67399 R11 5.01464 0.00041 0.00000 0.05430 0.05422 5.06886 R12 2.74097 0.01631 0.00000 0.00956 0.00957 2.75054 R13 5.02158 -0.00313 0.00000 0.01673 0.01671 5.03829 R14 4.99947 -0.00361 0.00000 -0.00579 -0.00579 4.99368 R15 2.03513 -0.00170 0.00000 -0.00346 -0.00337 2.03176 R16 2.84454 -0.02523 0.00000 -0.05521 -0.05514 2.78940 R17 4.60559 0.00656 0.00000 0.03254 0.03248 4.63807 R18 4.71283 -0.00067 0.00000 -0.00205 -0.00212 4.71071 R19 2.02300 0.00403 0.00000 0.00138 0.00138 2.02438 R20 2.83756 -0.02791 0.00000 -0.06151 -0.06153 2.77603 R21 5.07704 -0.00290 0.00000 0.06155 0.06159 5.13863 R22 4.81154 0.00478 0.00000 0.08185 0.08180 4.89334 R23 2.05641 0.02050 0.00000 0.03109 0.03109 2.08750 R24 2.05747 0.02163 0.00000 0.03246 0.03246 2.08994 R25 2.05734 0.02121 0.00000 0.03207 0.03207 2.08941 R26 2.05703 0.02046 0.00000 0.03133 0.03133 2.08836 R27 2.05746 0.02120 0.00000 0.03195 0.03196 2.08942 R28 2.05749 0.02129 0.00000 0.03219 0.03219 2.08969 A1 2.08590 -0.00201 0.00000 -0.00913 -0.00950 2.07641 A2 2.08650 -0.00390 0.00000 -0.01368 -0.01408 2.07243 A3 1.98337 0.00193 0.00000 0.00003 -0.00037 1.98299 A4 2.10421 0.00087 0.00000 -0.00235 -0.00356 2.10065 A5 2.10510 -0.00012 0.00000 -0.00270 -0.00390 2.10120 A6 2.07135 -0.00115 0.00000 -0.00101 -0.00224 2.06911 A7 2.08015 -0.00297 0.00000 -0.01702 -0.01719 2.06297 A8 2.08895 -0.00046 0.00000 -0.00458 -0.00489 2.08406 A9 1.98260 0.00227 0.00000 0.00288 0.00259 1.98519 A10 2.10249 -0.00128 0.00000 -0.01060 -0.01227 2.09022 A11 2.10401 0.00274 0.00000 -0.00065 -0.00233 2.10169 A12 2.06507 -0.00210 0.00000 -0.00408 -0.00580 2.05926 A13 1.90781 0.00183 0.00000 0.00259 0.00258 1.91039 A14 1.90449 0.00095 0.00000 -0.00119 -0.00118 1.90330 A15 1.91899 0.00280 0.00000 0.00887 0.00886 1.92785 A16 1.91137 -0.00144 0.00000 -0.00255 -0.00255 1.90882 A17 1.91326 -0.00191 0.00000 -0.00174 -0.00176 1.91150 A18 1.90785 -0.00222 0.00000 -0.00602 -0.00602 1.90183 A19 1.91203 0.00223 0.00000 0.00551 0.00549 1.91753 A20 1.91041 0.00433 0.00000 0.00517 0.00526 1.91567 A21 1.89942 -0.00157 0.00000 -0.00746 -0.00747 1.89194 A22 1.91361 -0.00212 0.00000 -0.00120 -0.00124 1.91237 A23 1.91528 -0.00074 0.00000 0.00039 0.00040 1.91568 A24 1.91300 -0.00211 0.00000 -0.00243 -0.00247 1.91053 D1 -2.81684 0.00718 0.00000 0.06822 0.06807 -2.74877 D2 0.24745 0.00106 0.00000 -0.02443 -0.02445 0.22300 D3 -0.22905 -0.00016 0.00000 0.02283 0.02282 -0.20623 D4 2.83525 -0.00628 0.00000 -0.06981 -0.06970 2.76555 D5 -0.20048 0.00121 0.00000 0.03183 0.03171 -0.16878 D6 2.77520 -0.00349 0.00000 -0.07718 -0.07688 2.69832 D7 -2.78000 0.00278 0.00000 0.06754 0.06728 -2.71271 D8 0.19569 -0.00192 0.00000 -0.04147 -0.04131 0.15438 D9 3.05837 -0.00170 0.00000 0.00765 0.00752 3.06589 D10 -1.12605 -0.00025 0.00000 0.01276 0.01270 -1.11335 D11 0.96429 -0.00118 0.00000 0.00840 0.00830 0.97259 D12 0.44934 0.00132 0.00000 0.04741 0.04750 0.49684 D13 2.54810 0.00277 0.00000 0.05252 0.05268 2.60078 D14 -1.64475 0.00184 0.00000 0.04816 0.04829 -1.59646 D15 3.06878 0.00236 0.00000 0.02464 0.02464 3.09342 D16 -1.12455 0.00227 0.00000 0.02237 0.02236 -1.10218 D17 0.96776 0.00183 0.00000 0.01966 0.01964 0.98740 D18 -0.23523 -0.00218 0.00000 -0.08269 -0.08268 -0.31791 D19 1.85463 -0.00226 0.00000 -0.08496 -0.08496 1.76967 D20 -2.33625 -0.00270 0.00000 -0.08767 -0.08768 -2.42393 Item Value Threshold Converged? Maximum Force 0.027912 0.000450 NO RMS Force 0.008447 0.000300 NO Maximum Displacement 0.092378 0.001800 NO RMS Displacement 0.038574 0.001200 NO Predicted change in Energy=-1.028487D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223768 -0.034246 0.653074 2 6 0 -0.280943 -0.036622 -0.703699 3 6 0 1.889057 0.037273 -0.657290 4 6 0 2.385308 0.072867 0.710562 5 1 0 0.121725 0.856904 1.244769 6 1 0 0.167149 -0.940662 1.226873 7 1 0 -0.526083 -0.959459 -1.188301 8 1 0 -0.560136 0.881051 -1.179330 9 1 0 1.988567 -0.879467 -1.210157 10 1 0 2.690668 -0.835540 1.189251 11 6 0 2.795762 1.344925 1.319980 12 1 0 3.092492 1.171186 2.369759 13 1 0 3.656566 1.753150 0.758298 14 1 0 1.966036 2.074952 1.286554 15 6 0 1.983544 1.249385 -1.494364 16 1 0 1.635467 1.026113 -2.519191 17 1 0 1.362044 2.053625 -1.059110 18 1 0 3.040371 1.573794 -1.520834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447609 0.000000 3 C 2.120225 2.171754 0.000000 4 C 2.164955 3.020102 1.455524 0.000000 5 H 1.074553 2.181068 2.722698 2.454363 0.000000 6 H 1.074264 2.178345 2.733385 2.492800 1.798229 7 H 2.192934 1.070776 2.666149 3.625959 3.104619 8 H 2.193166 1.070653 2.642544 3.591726 2.518288 9 H 2.701951 2.473371 1.075163 2.180254 3.539314 10 H 2.648614 3.612756 2.194105 1.071257 3.076836 11 C 2.993665 3.933200 2.538043 1.469011 2.719245 12 H 3.553822 4.720700 3.449208 2.111717 3.192151 13 H 3.871686 4.565600 2.841164 2.107540 3.678996 14 H 2.808115 3.669982 2.817196 2.125064 2.210627 15 C 3.058759 2.721556 1.476089 2.531266 3.335155 16 H 3.630498 2.845706 2.123391 3.449963 4.060473 17 H 2.930264 2.682323 2.122471 2.846438 2.877219 18 H 3.904474 3.780513 2.105263 2.767854 4.084236 6 7 8 9 10 6 H 0.000000 7 H 2.512766 0.000000 8 H 3.104416 1.840847 0.000000 9 H 3.043095 2.516017 3.097784 0.000000 10 H 2.525989 4.001950 4.373168 2.500407 0.000000 11 C 3.484564 4.757764 4.209963 3.464257 2.186907 12 H 3.784670 5.503956 5.101167 4.270788 2.362628 13 H 4.433082 5.351827 4.721815 3.686151 2.796425 14 H 3.511906 4.641467 3.726598 3.868160 3.000920 15 C 3.937097 3.357215 2.589445 2.147745 3.471128 16 H 4.478522 3.222741 2.576227 2.338693 4.281559 17 H 3.952120 3.558144 2.254808 3.003061 3.894567 18 H 4.704019 4.387203 3.682414 2.687248 3.643041 11 12 13 14 15 11 C 0.000000 12 H 1.104658 0.000000 13 H 1.105947 1.803792 0.000000 14 H 1.105668 1.805278 1.800140 0.000000 15 C 2.930762 4.020862 2.850837 2.900927 0.000000 16 H 4.023328 5.103509 3.918592 3.961444 1.105115 17 H 2.866684 3.940849 2.942464 2.422272 1.105673 18 H 2.860497 3.911716 2.367765 3.047422 1.105814 16 17 18 16 H 0.000000 17 H 1.806206 0.000000 18 H 1.808433 1.805605 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5740097 2.9639948 2.1981284 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6416821581 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884035. SCF Done: E(RAM1) = 0.137215153284 A.U. after 14 cycles Convg = 0.5604D-08 -V/T = 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.120172696 RMS 0.036694625 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.8417733498 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.502D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000240 CU -0.000738 UV -0.000393 TOTAL -155.933321 ITN= 1 MaxIt=128 E= -155.9319503816 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9330330282 DE=-1.08D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9333656267 DE=-3.33D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9333806493 DE=-1.50D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9333888392 DE=-8.19D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9333859138 DE= 2.93D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9333829222 DE= 2.99D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9333800751 DE= 2.85D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9333778609 DE= 2.21D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt=128 E= -155.9333762289 DE= 1.63D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt=128 E= -155.9333750691 DE= 1.16D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt=128 E= -155.9333742612 DE= 8.08D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt=128 E= -155.9333737056 DE= 5.56D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt=128 E= -155.9333733269 DE= 3.79D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt=128 E= -155.9333730704 DE= 2.56D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt=128 E= -155.9333728975 DE= 1.73D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt=128 E= -155.9333727814 DE= 1.16D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt=128 E= -155.9333727037 DE= 7.77D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt=128 E= -155.9333726519 DE= 5.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt=128 E= -155.9333726173 DE= 3.46D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt=128 E= -155.9333725943 DE= 2.30D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt=128 E= -155.9333725791 DE= 1.53D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt=128 E= -155.9333725690 DE= 1.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt=128 E= -155.9333725623 DE= 6.69D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.186951D+01 2 -0.335557D-02 0.103060D+01 3 -0.117972D-01 0.521249D+00 0.963569D+00 4 -0.229548D+00 -0.920229D-02 -0.388378D-02 0.136323D+00 Density Matrix for State 1 1 2 3 4 1 0.191378D+01 2 0.335556D-02 0.176429D+01 3 0.117972D-01 -0.521249D+00 0.132556D+00 4 0.229548D+00 0.920229D-02 0.388377D-02 0.189375D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.189164D+01 2 -0.531609D-08 0.139744D+01 3 -0.188656D-08 -0.152234D-07 0.548062D+00 4 -0.107676D-07 -0.148799D-08 -0.329875D-08 0.162849D+00 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0103111 Derivative Coupling 0.0743926853 0.0031997258 0.0855510063 0.0497833805 0.0027863577 -0.0512724064 -0.0728226881 -0.0025730292 -0.0842044840 -0.0510220813 -0.0025375109 0.0499532421 -0.0142241919 -0.0021567535 0.0040339530 -0.0132557068 0.0013597156 0.0039428607 -0.0028845453 0.0005142369 0.0010358289 -0.0032881759 -0.0007142871 0.0012685622 0.0135413549 0.0016782888 -0.0039761720 0.0035446629 0.0007824915 -0.0014861845 0.0023245918 -0.0006325323 -0.0008099786 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0139107140 -0.0017067033 -0.0040362276 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference 0.1229969055 0.0089069998 -0.0269966494 0.0123042446 0.0010797312 -0.0565644263 -0.1207075265 -0.0084246820 0.0299844572 -0.0152690477 -0.0008020526 0.0548183972 -0.0008349854 -0.0036318391 0.0019841101 0.0013310619 0.0030529694 0.0017061235 -0.0036567617 -0.0004540506 0.0034535768 -0.0045827971 0.0002987901 0.0039797214 0.0009295779 0.0033481034 -0.0024022065 0.0055573325 -0.0004812743 -0.0045065655 0.0041036420 0.0002165339 -0.0037153958 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0021716460 -0.0031092292 -0.0017411428 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State -0.0042080621 -0.0046784832 0.0101124816 -0.0033818275 -0.0009547689 0.0002537185 0.0014373881 0.0089913161 -0.0190274172 0.0053752253 0.0069851958 0.0079958916 -0.0001699293 0.0008186988 0.0014535139 -0.0028648667 -0.0000874883 0.0012629977 0.0013691211 0.0008917628 -0.0001588004 0.0030023536 -0.0008163795 -0.0008007970 0.0011113573 -0.0013762270 -0.0007858252 -0.0027767479 0.0010470580 0.0011183584 -0.0017603906 -0.0069404708 -0.0021830146 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0028663787 -0.0038802139 0.0007588927 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.1187888434 0.0042285167 -0.0168841678 0.0089224171 0.0001249623 -0.0563107078 -0.1192701383 0.0005666341 0.0109570401 -0.0098938225 0.0061831432 0.0628142888 -0.0010049148 -0.0028131403 0.0034376240 -0.0015338048 0.0029654811 0.0029691212 -0.0022876406 0.0004377122 0.0032947764 -0.0015804436 -0.0005175894 0.0031789244 0.0020409353 0.0019718763 -0.0031880317 0.0027805847 0.0005657837 -0.0033882071 0.0023432514 -0.0067239369 -0.0058984104 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0006947327 -0.0069894431 -0.0009822501 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos= 0.544 and it is: 0.996 rad or : 57.04 degrees. The length**2 of DerCp is:0.0364 and GrDif is:0.0383 But the length of DerCp is:0.1907 and GrDif is:0.1957 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1907) and UGrDif(L=0.1957) is 57.04 degs Angle of Force (L=0.1906) and UGrDif(L=0.1957) is 8.58 degs Angle of Force (L=0.1906) and DerCp (L=0.1907) is 52.12 degs Projected Gradient of iVec State. -0.0006944400 -0.0041878223 -0.0016600187 -0.0076024988 -0.0011542854 0.0004800889 -0.0020308435 0.0084782618 -0.0071198272 0.0094513237 0.0071839092 0.0077480539 0.0012876598 0.0007106398 0.0012041797 -0.0013085120 0.0000522940 0.0009974030 0.0013373118 0.0007936081 0.0000535648 0.0029271947 -0.0007111983 -0.0005641693 -0.0002636166 -0.0012431386 -0.0005819808 -0.0026377971 0.0009173805 0.0008557708 -0.0016261631 -0.0068518399 -0.0024443471 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0011603811 -0.0039878089 0.0010312820 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00307 MAX= 0.00945 Cartesian Forces: Max 0.119270138 RMS 0.025939802 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 80.3514842512 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F NBF= 24 NBsUse= 24 1.00D-04 NBFU= 24 Initial guess read from the read-write file. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=880279. SCF Done: E(RAM1) = 0.162767221050 A.U. after 14 cycles Convg = 0.2947D-08 -V/T = 1.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.117724611 RMS 0.038456136 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.162767221050 ONIOM: gridpoint 2 method: high system: model energy: -155.933372557837 ONIOM: gridpoint 3 method: low system: real energy: 0.137215153284 ONIOM: extrapolated energy = -155.958924625604 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1892) and UGrDif(L=0.1956) is 57.73 degs Angle of Force (L=0.1964) and UGrDif(L=0.1956) is 12.47 degs Angle of Force (L=0.1964) and DerCp (L=0.1892) is 57.07 degs Conical Intersection: SCoef= 0.10545256 EDif= -0.01031110 (' Scaled Projected Gradient of iVec State. ') 0.0135301880 -0.0016048524 0.0018450925 -0.0002649118 0.0009876403 -0.0073209982 -0.0158219474 -0.0034883147 0.0071103931 -0.0013212595 -0.0070268664 -0.0021408769 0.0009562078 0.0003852147 0.0015045103 -0.0020376117 0.0003022691 0.0014203555 0.0009314505 0.0008406056 0.0003392599 0.0035965086 -0.0004923500 -0.0001963718 0.0012386134 0.0020453417 -0.0023814796 -0.0013509403 0.0031514715 0.0012224648 0.0055950116 0.0203433772 0.0072035034 -0.0028966638 -0.0017062688 -0.0090936352 -0.0081327177 -0.0063132764 0.0036270507 0.0051952102 -0.0087524578 -0.0009118077 0.0040706555 0.0168141795 -0.0110205172 0.0026636994 -0.0012311970 0.0088186776 0.0031935465 -0.0099827989 -0.0010805164 -0.0091450392 -0.0042717170 0.0010548954 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013530188 0.001604852 -0.001845092 2 6 0.000264912 -0.000987640 0.007320998 3 6 0.015821947 0.003488315 -0.007110393 4 6 0.001321260 0.007026866 0.002140877 5 1 -0.000956208 -0.000385215 -0.001504510 6 1 0.002037612 -0.000302269 -0.001420355 7 1 -0.000931450 -0.000840606 -0.000339260 8 1 -0.003596509 0.000492350 0.000196372 9 1 -0.001238613 -0.002045342 0.002381480 10 1 0.001350940 -0.003151471 -0.001222465 11 6 -0.005595012 -0.020343377 -0.007203503 12 1 0.002896664 0.001706269 0.009093635 13 1 0.008132718 0.006313276 -0.003627051 14 1 -0.005195210 0.008752458 0.000911808 15 6 -0.004070655 -0.016814180 0.011020517 16 1 -0.002663699 0.001231197 -0.008818678 17 1 -0.003193547 0.009982799 0.001080516 18 1 0.009145039 0.004271717 -0.001054895 ------------------------------------------------------------------- Cartesian Forces: Max 0.020343377 RMS 0.006378995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010502560 RMS 0.003489185 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- 0.00235 0.00336 0.01039 0.01370 0.01560 Eigenvalues --- 0.01632 0.01742 0.01807 0.01866 0.02065 Eigenvalues --- 0.02269 0.02978 0.05007 0.06547 0.07125 Eigenvalues --- 0.07283 0.07351 0.10070 0.11931 0.12715 Eigenvalues --- 0.14463 0.14498 0.15402 0.15531 0.15956 Eigenvalues --- 0.15998 0.16000 0.16000 0.16030 0.16378 Eigenvalues --- 0.20023 0.21993 0.27458 0.29416 0.32464 Eigenvalues --- 0.33293 0.33815 0.34700 0.35182 0.35867 Eigenvalues --- 0.36433 0.37136 0.37211 0.37230 0.37230 Eigenvalues --- 0.37230 0.37884 0.532501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 63.56 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.03474530 RMS(Int)= 0.00095686 Iteration 2 RMS(Cart)= 0.00119023 RMS(Int)= 0.00024120 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00024120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73558 -0.00788 0.00000 -0.01490 -0.01475 2.72083 R2 4.00664 0.00370 0.00000 0.05604 0.05586 4.06250 R3 4.09117 0.00272 0.00000 0.02141 0.02159 4.11276 R4 2.03061 -0.00158 0.00000 -0.00370 -0.00366 2.02695 R5 2.03006 -0.00016 0.00000 -0.00081 -0.00087 2.02920 R6 5.00515 0.00081 0.00000 0.03652 0.03668 5.04184 R7 4.10402 0.00188 0.00000 0.03251 0.03232 4.13634 R8 2.02347 0.00083 0.00000 0.00186 0.00207 2.02554 R9 2.02324 -0.00005 0.00000 -0.00036 -0.00040 2.02284 R10 4.67399 0.00182 0.00000 -0.00221 -0.00200 4.67199 R11 5.06886 0.00230 0.00000 0.06767 0.06794 5.13680 R12 2.75054 -0.00091 0.00000 0.00033 0.00025 2.75079 R13 5.03829 0.00042 0.00000 0.01886 0.01852 5.05681 R14 4.99368 0.00203 0.00000 0.08877 0.08883 5.08251 R15 2.03176 -0.00047 0.00000 0.00027 0.00018 2.03194 R16 2.78940 -0.00444 0.00000 -0.02130 -0.02151 2.76789 R17 4.63807 0.00134 0.00000 0.03387 0.03378 4.67185 R18 4.71071 -0.00089 0.00000 -0.03952 -0.03939 4.67132 R19 2.02438 0.00201 0.00000 0.00400 0.00389 2.02828 R20 2.77603 -0.00405 0.00000 -0.02278 -0.02271 2.75332 R21 5.13863 0.00154 0.00000 0.06360 0.06343 5.20206 R22 4.89334 0.00119 0.00000 0.05871 0.05875 4.95209 R23 2.08750 0.00915 0.00000 0.02346 0.02346 2.11096 R24 2.08994 0.01050 0.00000 0.02621 0.02621 2.11615 R25 2.08941 0.00965 0.00000 0.02458 0.02458 2.11399 R26 2.08836 0.00877 0.00000 0.02282 0.02282 2.11119 R27 2.08942 0.00909 0.00000 0.02385 0.02379 2.11321 R28 2.08969 0.01002 0.00000 0.02528 0.02528 2.11496 A1 2.07641 0.00047 0.00000 0.00460 0.00421 2.08062 A2 2.07243 -0.00044 0.00000 0.00134 0.00126 2.07369 A3 1.98299 0.00126 0.00000 0.01388 0.01368 1.99667 A4 2.10065 0.00014 0.00000 -0.00152 -0.00181 2.09884 A5 2.10120 -0.00038 0.00000 -0.00471 -0.00518 2.09602 A6 2.06911 0.00011 0.00000 -0.00136 -0.00181 2.06730 A7 2.06297 -0.00279 0.00000 -0.00317 -0.00409 2.05888 A8 2.08406 0.00223 0.00000 0.01194 0.01158 2.09564 A9 1.98519 0.00211 0.00000 0.02374 0.02322 2.00841 A10 2.09022 -0.00385 0.00000 -0.02006 -0.02040 2.06982 A11 2.10169 0.00296 0.00000 0.00683 0.00657 2.10826 A12 2.05926 0.00092 0.00000 0.00175 0.00135 2.06061 A13 1.91039 0.00341 0.00000 0.01542 0.01529 1.92568 A14 1.90330 0.00292 0.00000 0.01167 0.01158 1.91488 A15 1.92785 0.00352 0.00000 0.01664 0.01652 1.94438 A16 1.90882 -0.00303 0.00000 -0.01298 -0.01308 1.89574 A17 1.91150 -0.00340 0.00000 -0.01401 -0.01415 1.89735 A18 1.90183 -0.00349 0.00000 -0.01707 -0.01715 1.88468 A19 1.91753 0.00361 0.00000 0.01686 0.01677 1.93429 A20 1.91567 0.00295 0.00000 0.01781 0.01739 1.93306 A21 1.89194 0.00117 0.00000 0.00131 0.00138 1.89332 A22 1.91237 -0.00329 0.00000 -0.01297 -0.01312 1.89925 A23 1.91568 -0.00219 0.00000 -0.00937 -0.00939 1.90629 A24 1.91053 -0.00223 0.00000 -0.01355 -0.01340 1.89713 D1 -2.74877 -0.00101 0.00000 0.00714 0.00733 -2.74144 D2 0.22300 -0.00194 0.00000 -0.04525 -0.04512 0.17788 D3 -0.20623 0.00170 0.00000 0.04713 0.04730 -0.15893 D4 2.76555 0.00077 0.00000 -0.00525 -0.00515 2.76040 D5 -0.16878 0.00187 0.00000 0.06332 0.06293 -0.10585 D6 2.69832 0.00214 0.00000 0.01541 0.01535 2.71367 D7 -2.71271 -0.00157 0.00000 -0.00257 -0.00281 -2.71552 D8 0.15438 -0.00130 0.00000 -0.05049 -0.05038 0.10400 D9 3.06589 0.00090 0.00000 0.08609 0.08636 -3.13093 D10 -1.11335 0.00097 0.00000 0.09193 0.09219 -1.02117 D11 0.97259 0.00070 0.00000 0.08671 0.08696 1.05956 D12 0.49684 -0.00080 0.00000 0.03153 0.03116 0.52800 D13 2.60078 -0.00073 0.00000 0.03737 0.03698 2.63777 D14 -1.59646 -0.00100 0.00000 0.03215 0.03176 -1.56470 D15 3.09342 0.00015 0.00000 -0.01600 -0.01588 3.07755 D16 -1.10218 0.00026 0.00000 -0.01555 -0.01544 -1.11762 D17 0.98740 -0.00005 0.00000 -0.01906 -0.01898 0.96842 D18 -0.31791 -0.00033 0.00000 -0.06647 -0.06656 -0.38447 D19 1.76967 -0.00022 0.00000 -0.06603 -0.06613 1.70355 D20 -2.42393 -0.00054 0.00000 -0.06954 -0.06967 -2.49360 Item Value Threshold Converged? Maximum Force 0.010503 0.000450 NO RMS Force 0.003489 0.000300 NO Maximum Displacement 0.120276 0.001800 NO RMS Displacement 0.034891 0.001200 NO Predicted change in Energy=-3.007959D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207060 -0.033848 0.647492 2 6 0 -0.275142 -0.039955 -0.709150 3 6 0 1.911706 0.040079 -0.660289 4 6 0 2.379257 0.081375 0.717615 5 1 0 0.089173 0.851820 1.240958 6 1 0 0.186690 -0.949461 1.208113 7 1 0 -0.509488 -0.966286 -1.194845 8 1 0 -0.594729 0.872174 -1.169286 9 1 0 1.995392 -0.889907 -1.193487 10 1 0 2.695930 -0.833891 1.180237 11 6 0 2.797474 1.337446 1.326068 12 1 0 3.058165 1.180263 2.400865 13 1 0 3.699586 1.733213 0.793571 14 1 0 1.991516 2.110566 1.261651 15 6 0 1.979094 1.242108 -1.494523 16 1 0 1.571819 1.040625 -2.515136 17 1 0 1.397558 2.078168 -1.032651 18 1 0 3.050299 1.554741 -1.580355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439803 0.000000 3 C 2.149784 2.188857 0.000000 4 C 2.176381 3.015993 1.455654 0.000000 5 H 1.072617 2.175065 2.755955 2.472238 0.000000 6 H 1.073806 2.171724 2.728698 2.471955 1.804218 7 H 2.185654 1.071870 2.675949 3.619385 3.097908 8 H 2.182755 1.070439 2.689549 3.609758 2.505476 9 H 2.705581 2.472311 1.075257 2.177855 3.548775 10 H 2.668025 3.609347 2.183201 1.073318 3.104914 11 C 3.008514 3.934503 2.532461 1.456995 2.752812 12 H 3.560503 4.719328 3.461943 2.121745 3.204399 13 H 3.916833 4.604428 2.859533 2.116036 3.743273 14 H 2.856569 3.694121 2.826153 2.136338 2.281179 15 C 3.058822 2.709626 1.464705 2.530017 3.347683 16 H 3.608223 2.800090 2.134730 3.467391 4.042540 17 H 2.949707 2.718276 2.134668 2.830962 2.895703 18 H 3.946001 3.789539 2.106446 2.811009 4.149960 6 7 8 9 10 6 H 0.000000 7 H 2.501830 0.000000 8 H 3.095318 1.840612 0.000000 9 H 3.007097 2.506045 3.132769 0.000000 10 H 2.512054 3.991647 4.388548 2.475572 0.000000 11 C 3.472758 4.753754 4.236781 3.457253 2.178597 12 H 3.768786 5.501359 5.117082 4.281875 2.382848 13 H 4.439485 5.381208 4.799514 3.705866 2.783319 14 H 3.553031 4.664377 3.759219 3.876927 3.028640 15 C 3.914068 3.340636 2.620533 2.153224 3.460920 16 H 4.443153 3.178475 2.556095 2.377630 4.293392 17 H 3.956483 3.596086 2.332874 3.031954 3.881073 18 H 4.716655 4.379073 3.731100 2.690502 3.667698 11 12 13 14 15 11 C 0.000000 12 H 1.117074 0.000000 13 H 1.119818 1.816747 0.000000 14 H 1.118676 1.816869 1.810801 0.000000 15 C 2.938464 4.042557 2.904592 2.889787 0.000000 16 H 4.042918 5.137683 3.994323 3.947790 1.117192 17 H 2.841125 3.918275 2.958616 2.370159 1.118261 18 H 2.925480 3.998801 2.467580 3.083336 1.119190 16 17 18 16 H 0.000000 17 H 1.817863 0.000000 18 H 1.823194 1.818106 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5654699 2.9506638 2.1897419 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.4159468444 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884035. SCF Done: E(RAM1) = 0.129905745177 A.U. after 14 cycles Convg = 0.4236D-08 -V/T = 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.115642345 RMS 0.036376312 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.7016525209 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.384D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000125 CU -0.000202 UV -0.000228 TOTAL -155.937985 ITN= 1 MaxIt=128 E= -155.9374289763 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9380247676 DE=-5.96D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9381361639 DE=-1.11D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9381375920 DE=-1.43D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9381313166 DE= 6.28D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9381242459 DE= 7.07D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9381193043 DE= 4.94D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9381159498 DE= 3.35D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9381137988 DE= 2.15D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt=128 E= -155.9381124265 DE= 1.37D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt=128 E= -155.9381115645 DE= 8.62D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt=128 E= -155.9381110229 DE= 5.42D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt=128 E= -155.9381106842 DE= 3.39D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt=128 E= -155.9381104722 DE= 2.12D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt=128 E= -155.9381103396 DE= 1.33D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt=128 E= -155.9381102566 DE= 8.30D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt=128 E= -155.9381102047 DE= 5.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt=128 E= -155.9381101722 DE= 3.25D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt=128 E= -155.9381101518 DE= 2.04D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt=128 E= -155.9381101391 DE= 1.28D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt=128 E= -155.9381101310 DE= 8.02D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.186817D+01 2 -0.650760D-02 0.108733D+01 3 0.123377D-01 -0.854057D+00 0.902653D+00 4 0.176754D+00 0.107653D-01 -0.674986D-02 0.141855D+00 Density Matrix for State 1 1 2 3 4 1 0.191187D+01 2 0.650761D-02 0.170864D+01 3 -0.123377D-01 0.854056D+00 0.199040D+00 4 -0.176754D+00 -0.107653D-01 0.674984D-02 0.180446D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.189002D+01 2 0.881473D-08 0.139798D+01 3 0.543748D-08 -0.246777D-07 0.550847D+00 4 0.199355D-07 -0.182983D-08 -0.998294D-08 0.161151D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0068687 Derivative Coupling 0.0878266162 0.0049372872 0.0303250635 0.0287201084 0.0017630160 -0.0503324272 -0.0858915596 -0.0042009313 -0.0274624084 -0.0308804053 -0.0010251820 0.0480469908 -0.0066888145 -0.0027150162 0.0027049907 -0.0064744517 0.0017327288 0.0026818560 -0.0035800397 -0.0000107037 0.0022853128 -0.0033739755 -0.0004108313 0.0022150084 0.0067261345 0.0020902168 -0.0029103935 0.0041589746 0.0002363874 -0.0026068673 0.0032631445 -0.0002730368 -0.0022078343 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0061942682 -0.0021239349 -0.0027392913 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference -0.0748182834 -0.0038729555 -0.1604629734 -0.0790903614 -0.0043195377 0.0660578650 0.0705210752 0.0015976367 0.1590408368 0.0819555238 0.0034758850 -0.0639318833 0.0244102778 0.0029253798 -0.0058446782 0.0229487407 -0.0000077679 -0.0055578104 0.0036742914 -0.0012424616 -0.0004162501 0.0028580944 0.0015439113 -0.0000943755 -0.0221933305 -0.0010941457 0.0054788869 -0.0034117835 -0.0017365680 0.0003631025 -0.0021352629 0.0013048444 -0.0003585140 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0247189815 0.0014257793 0.0057257939 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State 0.0882274882 0.0048235176 0.0758945233 0.0446508588 0.0025310488 -0.0567369127 -0.0879584374 0.0084060152 -0.0911492030 -0.0422937891 0.0129557573 0.0712095999 -0.0128610961 -0.0031208550 0.0038751015 -0.0124523416 0.0005549828 0.0038940607 -0.0022975823 0.0005772566 0.0016680901 -0.0013119516 -0.0018214099 0.0021524549 0.0118193386 -0.0007059706 -0.0035312099 0.0022011268 0.0000982825 -0.0020256178 -0.0006482026 -0.0139377263 -0.0066180387 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0129245882 -0.0103608990 0.0013671516 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.0134092048 0.0009505622 -0.0845684501 -0.0344395026 -0.0017884889 0.0093209524 -0.0174373622 0.0100036518 0.0678916338 0.0396617347 0.0164316422 0.0072777166 0.0115491817 -0.0001954752 -0.0019695767 0.0104963991 0.0005472150 -0.0016637497 0.0013767091 -0.0006652050 0.0012518400 0.0015461428 -0.0002774986 0.0020580794 -0.0103739920 -0.0018001163 0.0019476770 -0.0012106567 -0.0016382855 -0.0016625154 -0.0027834655 -0.0126328820 -0.0069765527 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0117943933 -0.0089351197 0.0070929455 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos=-0.751 and it is: 2.421 rad or :138.70 degrees. The length**2 of DerCp is:0.0237 and GrDif is:0.0855 But the length of DerCp is:0.1540 and GrDif is:0.2924 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1540) and UGrDif(L=0.2924) is 138.70 degs Angle of Force (L=0.1280) and UGrDif(L=0.2924) is 38.11 degs Angle of Force (L=0.1280) and DerCp (L=0.1540) is 103.03 degs Projected Gradient of iVec State. -0.0014292883 -0.0000902578 -0.0061558143 -0.0053981686 -0.0003380339 0.0034415592 -0.0012822741 0.0119426459 -0.0116353931 0.0103494884 0.0149899971 0.0134321405 0.0010685741 -0.0001168139 -0.0002298520 0.0007731331 -0.0006566098 -0.0000858860 0.0015940659 0.0001131951 -0.0000839744 0.0021262033 -0.0009489082 0.0005715854 -0.0012950081 -0.0025792169 0.0005781981 -0.0019947260 -0.0007256532 -0.0000694268 -0.0037347262 -0.0132520701 -0.0052140498 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0007772735 -0.0083382744 0.0054509132 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00474 MAX= 0.01499 Cartesian Forces: Max 0.084568450 RMS 0.017419709 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 80.2966862439 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F NBF= 24 NBsUse= 24 1.00D-04 NBFU= 24 Initial guess read from the read-write file. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=880279. SCF Done: E(RAM1) = 0.157710996827 A.U. after 14 cycles Convg = 0.2365D-08 -V/T = 1.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.125224117 RMS 0.038854896 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.157710996827 ONIOM: gridpoint 2 method: high system: model energy: -155.938110126000 ONIOM: gridpoint 3 method: low system: real energy: 0.129905745177 ONIOM: extrapolated energy = -155.965915377650 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1528) and UGrDif(L=0.2910) is 138.11 degs Angle of Force (L=0.1376) and UGrDif(L=0.2910) is 34.83 degs Angle of Force (L=0.1376) and DerCp (L=0.1528) is 103.44 degs Conical Intersection: SCoef= 0.04720337 EDif= -0.00686872 (' Scaled Projected Gradient of iVec State. ') -0.0033242007 0.0014475092 -0.0069349304 -0.0028564088 0.0013316235 0.0043891671 0.0013320886 0.0005195966 0.0077925379 0.0043121442 0.0008241089 -0.0052184041 0.0016081097 -0.0000216838 -0.0003689366 0.0009993135 -0.0007762322 -0.0001207975 0.0017285701 0.0001551910 -0.0001819086 0.0031409581 -0.0007967544 0.0004558233 -0.0009103214 0.0001787776 -0.0005978701 -0.0015335041 0.0016643752 0.0008449274 -0.0002940193 0.0028134491 0.0000577235 -0.0004726167 -0.0017370951 -0.0010664753 -0.0012922502 -0.0019186941 -0.0000973743 -0.0001901154 -0.0019127872 -0.0006137821 -0.0003079139 0.0038283436 -0.0011038816 0.0000684034 -0.0016084847 0.0008617025 -0.0008215966 -0.0025707400 0.0012097641 -0.0011866403 -0.0014205030 0.0006927149 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003324201 -0.001447509 0.006934930 2 6 0.002856409 -0.001331624 -0.004389167 3 6 -0.001332089 -0.000519597 -0.007792538 4 6 -0.004312144 -0.000824109 0.005218404 5 1 -0.001608110 0.000021684 0.000368937 6 1 -0.000999313 0.000776232 0.000120797 7 1 -0.001728570 -0.000155191 0.000181909 8 1 -0.003140958 0.000796754 -0.000455823 9 1 0.000910321 -0.000178778 0.000597870 10 1 0.001533504 -0.001664375 -0.000844927 11 6 0.000294019 -0.002813449 -0.000057723 12 1 0.000472617 0.001737095 0.001066475 13 1 0.001292250 0.001918694 0.000097374 14 1 0.000190115 0.001912787 0.000613782 15 6 0.000307914 -0.003828344 0.001103882 16 1 -0.000068403 0.001608485 -0.000861703 17 1 0.000821597 0.002570740 -0.001209764 18 1 0.001186640 0.001420503 -0.000692715 ------------------------------------------------------------------- Cartesian Forces: Max 0.007792538 RMS 0.002271514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006535135 RMS 0.001580907 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- 0.00235 0.00349 0.00961 0.01367 0.01513 Eigenvalues --- 0.01611 0.01681 0.01791 0.01853 0.02193 Eigenvalues --- 0.02260 0.02981 0.05858 0.06399 0.06938 Eigenvalues --- 0.07131 0.07267 0.09726 0.12157 0.13175 Eigenvalues --- 0.14507 0.14977 0.15399 0.15484 0.15990 Eigenvalues --- 0.15999 0.16000 0.16026 0.16073 0.16229 Eigenvalues --- 0.20152 0.22162 0.27343 0.30047 0.32353 Eigenvalues --- 0.33341 0.34726 0.35194 0.35421 0.36174 Eigenvalues --- 0.36918 0.37139 0.37210 0.37230 0.37230 Eigenvalues --- 0.37234 0.43734 0.561251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 67.68 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.841 Iteration 1 RMS(Cart)= 0.03251284 RMS(Int)= 0.00084216 Iteration 2 RMS(Cart)= 0.00080011 RMS(Int)= 0.00050568 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00050568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72083 0.00523 0.00000 0.00411 0.00423 2.72507 R2 4.06250 0.00340 0.00000 0.02973 0.02949 4.09199 R3 4.11276 -0.00218 0.00000 -0.01258 -0.01223 4.10053 R4 2.02695 0.00029 0.00000 0.00145 0.00139 2.02834 R5 2.02920 -0.00060 0.00000 -0.00321 -0.00331 2.02589 R6 5.04184 -0.00073 0.00000 0.02233 0.02236 5.06420 R7 4.13634 -0.00177 0.00000 -0.00615 -0.00581 4.13053 R8 2.02554 0.00038 0.00000 -0.00012 0.00010 2.02564 R9 2.02284 0.00169 0.00000 0.00388 0.00398 2.02682 R10 4.67199 0.00062 0.00000 -0.00389 -0.00409 4.66791 R11 5.13680 0.00161 0.00000 0.09167 0.09158 5.22838 R12 2.75079 0.00654 0.00000 0.01140 0.01136 2.76215 R13 5.05681 0.00008 0.00000 0.07057 0.07023 5.12704 R14 5.08251 0.00004 0.00000 0.04357 0.04332 5.12583 R15 2.03194 -0.00036 0.00000 -0.00056 -0.00047 2.03147 R16 2.76789 0.00113 0.00000 -0.00692 -0.00694 2.76095 R17 4.67185 0.00028 0.00000 -0.02624 -0.02616 4.64570 R18 4.67132 0.00005 0.00000 0.02022 0.02042 4.69174 R19 2.02828 0.00196 0.00000 0.00479 0.00476 2.03304 R20 2.75332 0.00354 0.00000 0.00078 0.00096 2.75428 R21 5.20206 0.00044 0.00000 0.08244 0.08206 5.28412 R22 4.95209 0.00083 0.00000 0.09821 0.09859 5.05068 R23 2.11096 0.00089 0.00000 0.01097 0.01097 2.12193 R24 2.11615 0.00167 0.00000 0.01386 0.01386 2.13001 R25 2.11399 0.00115 0.00000 0.01202 0.01202 2.12601 R26 2.11119 0.00052 0.00000 0.00991 0.00991 2.12110 R27 2.11321 0.00065 0.00000 0.01069 0.01071 2.12391 R28 2.11496 0.00158 0.00000 0.01348 0.01348 2.12844 A1 2.08062 -0.00054 0.00000 -0.00325 -0.00346 2.07716 A2 2.07369 -0.00003 0.00000 0.00345 0.00360 2.07729 A3 1.99667 -0.00025 0.00000 0.00090 0.00089 1.99756 A4 2.09884 -0.00023 0.00000 -0.00877 -0.01044 2.08840 A5 2.09602 0.00036 0.00000 -0.00508 -0.00688 2.08914 A6 2.06730 -0.00066 0.00000 -0.00731 -0.00919 2.05810 A7 2.05888 -0.00117 0.00000 -0.01257 -0.01275 2.04613 A8 2.09564 0.00120 0.00000 0.00868 0.00892 2.10456 A9 2.00841 -0.00015 0.00000 0.00506 0.00506 2.01346 A10 2.06982 -0.00146 0.00000 -0.02422 -0.02556 2.04426 A11 2.10826 0.00115 0.00000 0.00057 -0.00076 2.10750 A12 2.06061 0.00005 0.00000 -0.00405 -0.00573 2.05488 A13 1.92568 0.00210 0.00000 0.01652 0.01640 1.94208 A14 1.91488 0.00156 0.00000 0.01115 0.01107 1.92595 A15 1.94438 0.00157 0.00000 0.01443 0.01433 1.95871 A16 1.89574 -0.00170 0.00000 -0.01252 -0.01262 1.88312 A17 1.89735 -0.00191 0.00000 -0.01442 -0.01455 1.88280 A18 1.88468 -0.00181 0.00000 -0.01673 -0.01679 1.86790 A19 1.93429 0.00197 0.00000 0.01620 0.01609 1.95039 A20 1.93306 0.00153 0.00000 0.01596 0.01597 1.94903 A21 1.89332 0.00108 0.00000 0.00450 0.00443 1.89775 A22 1.89925 -0.00192 0.00000 -0.01425 -0.01440 1.88484 A23 1.90629 -0.00139 0.00000 -0.00983 -0.00988 1.89642 A24 1.89713 -0.00136 0.00000 -0.01340 -0.01348 1.88364 D1 -2.74144 0.00219 0.00000 0.06005 0.06007 -2.68137 D2 0.17788 -0.00068 0.00000 -0.05112 -0.05063 0.12725 D3 -0.15893 0.00052 0.00000 0.06245 0.06235 -0.09658 D4 2.76040 -0.00235 0.00000 -0.04871 -0.04835 2.71205 D5 -0.10585 0.00073 0.00000 0.06603 0.06552 -0.04033 D6 2.71367 -0.00019 0.00000 -0.03208 -0.03191 2.68176 D7 -2.71552 0.00102 0.00000 0.06227 0.06169 -2.65383 D8 0.10400 0.00010 0.00000 -0.03584 -0.03575 0.06825 D9 -3.13093 -0.00027 0.00000 0.02801 0.02801 -3.10292 D10 -1.02117 -0.00034 0.00000 0.03156 0.03169 -0.98948 D11 1.05956 -0.00043 0.00000 0.02745 0.02751 1.08706 D12 0.52800 0.00033 0.00000 0.02952 0.02944 0.55744 D13 2.63777 0.00025 0.00000 0.03307 0.03311 2.67088 D14 -1.56470 0.00016 0.00000 0.02896 0.02893 -1.53576 D15 3.07755 0.00051 0.00000 0.01572 0.01589 3.09344 D16 -1.11762 0.00070 0.00000 0.01758 0.01776 -1.09987 D17 0.96842 0.00045 0.00000 0.01314 0.01328 0.98170 D18 -0.38447 -0.00068 0.00000 -0.08551 -0.08566 -0.47013 D19 1.70355 -0.00049 0.00000 -0.08365 -0.08380 1.61975 D20 -2.49360 -0.00074 0.00000 -0.08809 -0.08828 -2.58187 Item Value Threshold Converged? Maximum Force 0.006535 0.000450 NO RMS Force 0.001581 0.000300 NO Maximum Displacement 0.084488 0.001800 NO RMS Displacement 0.032538 0.001200 NO Predicted change in Energy=-8.748982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190433 -0.066378 0.649948 2 6 0 -0.272314 -0.048177 -0.715710 3 6 0 1.910526 0.050660 -0.660199 4 6 0 2.352802 0.094514 0.732257 5 1 0 0.059820 0.810110 1.255580 6 1 0 0.167567 -0.989519 1.194552 7 1 0 -0.547079 -0.966812 -1.194905 8 1 0 -0.630369 0.867974 -1.143280 9 1 0 2.004700 -0.887268 -1.176984 10 1 0 2.709033 -0.824720 1.162998 11 6 0 2.803532 1.344094 1.332008 12 1 0 3.058062 1.206717 2.416996 13 1 0 3.725646 1.721575 0.805047 14 1 0 2.027377 2.155275 1.259387 15 6 0 1.991541 1.240852 -1.503698 16 1 0 1.577169 1.052473 -2.529699 17 1 0 1.430489 2.105764 -1.056081 18 1 0 3.072427 1.542095 -1.601372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442043 0.000000 3 C 2.165388 2.185781 0.000000 4 C 2.169908 3.001366 1.461665 0.000000 5 H 1.073351 2.175535 2.769853 2.458396 0.000000 6 H 1.072056 2.174562 2.749542 2.482759 1.803884 7 H 2.181327 1.071921 2.713113 3.640010 3.087176 8 H 2.182291 1.072544 2.712474 3.607657 2.496846 9 H 2.702425 2.470149 1.075009 2.174918 3.546973 10 H 2.679860 3.608461 2.174385 1.075839 3.114414 11 C 3.046789 3.948720 2.537581 1.457501 2.796236 12 H 3.600907 4.741309 3.481729 2.138395 3.239697 13 H 3.964665 4.629083 2.869418 2.130101 3.804212 14 H 2.946443 3.747638 2.850942 2.151861 2.383436 15 C 3.096939 2.721683 1.461031 2.538522 3.395689 16 H 3.644862 2.814706 2.147041 3.487069 4.085269 17 H 3.027618 2.766740 2.147232 2.844985 2.983492 18 H 3.995187 3.807972 2.111918 2.838869 4.215896 6 7 8 9 10 6 H 0.000000 7 H 2.494141 0.000000 8 H 3.090702 1.837400 0.000000 9 H 3.001615 2.553081 3.166322 0.000000 10 H 2.546999 4.022705 4.397242 2.444486 0.000000 11 C 3.523202 4.790842 4.259743 3.451398 2.177442 12 H 3.830507 5.546809 5.137591 4.290808 2.412689 13 H 4.490175 5.429863 4.847626 3.700833 2.765005 14 H 3.654152 4.732737 3.807042 3.897882 3.058483 15 C 3.947403 3.378420 2.672704 2.153093 3.448573 16 H 4.475126 3.220499 2.613316 2.403167 4.294296 17 H 4.030024 3.656606 2.405590 3.050012 3.891879 18 H 4.760722 4.422743 3.791436 2.687369 3.657268 11 12 13 14 15 11 C 0.000000 12 H 1.122879 0.000000 13 H 1.127154 1.819101 0.000000 14 H 1.125035 1.817177 1.810701 0.000000 15 C 2.951477 4.063308 2.927203 2.910686 0.000000 16 H 4.062239 5.165910 4.022957 3.971905 1.122439 17 H 2.858033 3.939485 2.979789 2.391677 1.123927 18 H 2.952326 4.032365 2.499952 3.106777 1.126323 16 17 18 16 H 0.000000 17 H 1.817275 0.000000 18 H 1.826833 1.819623 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5216489 2.9337961 2.1597763 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9757233583 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884035. SCF Done: E(RAM1) = 0.134636723697 A.U. after 14 cycles Convg = 0.3701D-08 -V/T = 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.111023753 RMS 0.036659097 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.5304821199 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.302D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000147 CU -0.000322 UV -0.000292 TOTAL -155.938531 ITN= 1 MaxIt=128 E= -155.9377700313 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9383110655 DE=-5.41D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9383548417 DE=-4.38D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9383535369 DE= 1.30D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9383422682 DE= 1.13D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9383380359 DE= 4.23D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9383340689 DE= 3.97D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9383323355 DE= 1.73D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9383311295 DE= 1.21D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt=128 E= -155.9383305517 DE= 5.78D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt=128 E= -155.9383301964 DE= 3.55D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt=128 E= -155.9383300164 DE= 1.80D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt=128 E= -155.9383299114 DE= 1.05D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt=128 E= -155.9383298560 DE= 5.54D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt=128 E= -155.9383298241 DE= 3.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt=128 E= -155.9383298066 DE= 1.75D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt=128 E= -155.9383297965 DE= 1.02D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt=128 E= -155.9383297907 DE= 5.81D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.188547D+01 2 0.114082D-01 0.127661D+01 3 0.960967D-02 0.129680D+01 0.685047D+00 4 0.737093D-01 -0.248573D-01 0.162928D-02 0.152868D+00 Density Matrix for State 1 1 2 3 4 1 0.189320D+01 2 -0.114081D-01 0.152040D+01 3 -0.960962D-02 -0.129680D+01 0.420654D+00 4 -0.737091D-01 0.248574D-01 -0.162931D-02 0.165749D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188934D+01 2 0.659545D-07 0.139850D+01 3 0.231671D-07 -0.203966D-06 0.552850D+00 4 0.758568D-07 0.448605D-07 -0.197682D-07 0.159308D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0052996 Derivative Coupling 0.0025298913 -0.0015987003 0.0611127731 0.0248540528 0.0019914094 -0.0102930667 -0.0012739715 0.0022545530 -0.0618210990 -0.0256186827 -0.0017141357 0.0104132211 -0.0087726886 -0.0002463077 0.0014911139 -0.0083095482 -0.0007285249 0.0013746192 0.0000019502 0.0006441364 -0.0007974933 0.0003228473 -0.0005931227 -0.0009649627 0.0073488594 -0.0004423375 -0.0011842399 -0.0002302352 0.0007974602 0.0009398705 -0.0006153990 -0.0005055159 0.0011805599 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0097629242 0.0001410856 -0.0014512960 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference 0.1879734410 0.0124795305 0.1214661702 0.0903935540 0.0087969097 -0.1169929361 -0.1823184179 -0.0094552413 -0.1144779605 -0.0953257086 -0.0070663654 0.1103180392 -0.0232026409 -0.0066389696 0.0072526417 -0.0207694522 0.0030185789 0.0070414066 -0.0081041689 0.0006388314 0.0043949202 -0.0080109138 -0.0017424660 0.0044762024 0.0210825634 0.0041413487 -0.0071397301 0.0101378797 0.0016076943 -0.0053988496 0.0061756924 -0.0010176003 -0.0035731203 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0219681719 -0.0047622508 -0.0073667836 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State -0.0436970370 -0.0065002466 -0.0631622129 -0.0387416243 -0.0043368533 0.0332353848 0.0396123514 0.0154708163 0.0401051447 0.0451136416 0.0209042390 -0.0120038111 0.0108515680 0.0023590534 -0.0027727122 0.0087188984 0.0003252842 -0.0030067315 0.0023075785 0.0001893673 0.0002056248 0.0030172634 0.0004845021 -0.0005618125 -0.0096336198 -0.0036406467 0.0037700947 -0.0035293003 -0.0029902884 -0.0000321382 -0.0041106435 -0.0131372681 -0.0050498625 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0099090762 -0.0091279593 0.0092730322 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.1442764040 0.0059792839 0.0583039572 0.0516519296 0.0044600565 -0.0837575514 -0.1427060666 0.0060155750 -0.0743728158 -0.0502120670 0.0138378736 0.0983142281 -0.0123510729 -0.0042799162 0.0044799296 -0.0120505538 0.0033438630 0.0040346751 -0.0057965904 0.0008281986 0.0046005449 -0.0049936505 -0.0012579639 0.0039143899 0.0114489436 0.0005007020 -0.0033696354 0.0066085794 -0.0013825941 -0.0054309879 0.0020650488 -0.0141548684 -0.0086229828 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0120590957 -0.0138902101 0.0019062485 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos= 0.629 and it is: 0.890 rad or : 51.01 degrees. The length**2 of DerCp is:0.0094 and GrDif is:0.1425 But the length of DerCp is:0.0968 and GrDif is:0.3775 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0968) and UGrDif(L=0.3775) is 51.01 degs Angle of Force (L=0.2712) and UGrDif(L=0.3775) is 11.58 degs Angle of Force (L=0.2712) and DerCp (L=0.0968) is 58.93 degs Projected Gradient of iVec State. -0.0009809808 -0.0044861595 -0.0078912634 -0.0072042986 -0.0014664975 0.0025935846 -0.0012697966 0.0144301434 -0.0139510236 0.0121306915 0.0185452904 0.0172188356 0.0016432128 0.0007773661 -0.0004763461 0.0002636863 0.0006534430 -0.0008112369 0.0005175913 0.0006301825 0.0008058503 0.0013971611 -0.0001764682 -0.0000215294 -0.0015561144 -0.0029312429 0.0016414339 -0.0013960900 -0.0022640455 -0.0007879845 -0.0030321875 -0.0135973009 -0.0052902857 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0005128752 -0.0101147110 0.0069699653 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00567 MAX= 0.01855 Cartesian Forces: Max 0.144276404 RMS 0.036909428 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 80.2202781717 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F NBF= 24 NBsUse= 24 1.00D-04 NBFU= 24 Initial guess read from the read-write file. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=880279. SCF Done: E(RAM1) = 0.163296159438 A.U. after 14 cycles Convg = 0.2594D-08 -V/T = 1.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.129164591 RMS 0.039348331 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.163296159438 ONIOM: gridpoint 2 method: high system: model energy: -155.938329787215 ONIOM: gridpoint 3 method: low system: real energy: 0.134636723697 ONIOM: extrapolated energy = -155.966989222957 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0969) and UGrDif(L=0.3741) is 51.49 degs Angle of Force (L=0.2607) and UGrDif(L=0.3741) is 10.91 degs Angle of Force (L=0.2607) and DerCp (L=0.0969) is 62.18 degs Conical Intersection: SCoef= 0.02833017 EDif= -0.00529958 (' Scaled Projected Gradient of iVec State. ') 0.0053976500 -0.0029451525 0.0030360995 0.0015858912 0.0005405162 -0.0025104737 -0.0065017468 0.0011154175 -0.0046568316 -0.0015230340 0.0012406061 0.0031517836 0.0000398508 0.0005038374 -0.0001401290 -0.0013305788 0.0005751392 -0.0003959068 0.0003369975 0.0007623632 0.0007962489 0.0017803397 -0.0002254703 -0.0000732192 0.0007064095 -0.0000779364 0.0000705207 -0.0006661711 0.0001601793 -0.0000359260 -0.0009469310 -0.0034535755 -0.0016139462 0.0008328462 -0.0001909672 0.0029364361 0.0022020113 0.0010535188 -0.0012405546 -0.0017063894 0.0024247688 -0.0000905522 0.0003923663 -0.0031837545 0.0025125216 -0.0009712828 -0.0004758068 -0.0027204063 -0.0020601492 0.0014205971 0.0013218416 0.0024319205 0.0007557198 -0.0003475064 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005397650 0.002945152 -0.003036099 2 6 -0.001585891 -0.000540516 0.002510474 3 6 0.006501747 -0.001115418 0.004656832 4 6 0.001523034 -0.001240606 -0.003151784 5 1 -0.000039851 -0.000503837 0.000140129 6 1 0.001330579 -0.000575139 0.000395907 7 1 -0.000336998 -0.000762363 -0.000796249 8 1 -0.001780340 0.000225470 0.000073219 9 1 -0.000706409 0.000077936 -0.000070521 10 1 0.000666171 -0.000160179 0.000035926 11 6 0.000946931 0.003453576 0.001613946 12 1 -0.000832846 0.000190967 -0.002936436 13 1 -0.002202011 -0.001053519 0.001240555 14 1 0.001706389 -0.002424769 0.000090552 15 6 -0.000392366 0.003183755 -0.002512522 16 1 0.000971283 0.000475807 0.002720406 17 1 0.002060149 -0.001420597 -0.001321842 18 1 -0.002431920 -0.000755720 0.000347506 ------------------------------------------------------------------- Cartesian Forces: Max 0.006501747 RMS 0.002037008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003652063 RMS 0.001133597 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- 0.00232 0.00327 0.00903 0.01362 0.01468 Eigenvalues --- 0.01613 0.01662 0.01822 0.01866 0.02247 Eigenvalues --- 0.02478 0.03052 0.05620 0.06291 0.06774 Eigenvalues --- 0.06978 0.07163 0.10075 0.12251 0.13521 Eigenvalues --- 0.14226 0.15019 0.15372 0.15843 0.15993 Eigenvalues --- 0.16000 0.16003 0.16018 0.16184 0.16583 Eigenvalues --- 0.20182 0.22303 0.27387 0.30314 0.33076 Eigenvalues --- 0.34118 0.34722 0.35099 0.35463 0.36845 Eigenvalues --- 0.37124 0.37175 0.37227 0.37230 0.37232 Eigenvalues --- 0.38000 0.50543 0.578841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 73.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02728233 RMS(Int)= 0.00044251 Iteration 2 RMS(Cart)= 0.00049764 RMS(Int)= 0.00007642 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00007642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72507 -0.00230 0.00000 -0.00033 -0.00022 2.72485 R2 4.09199 -0.00031 0.00000 0.01251 0.01242 4.10441 R3 4.10053 0.00150 0.00000 0.01156 0.01172 4.11226 R4 2.02834 -0.00091 0.00000 -0.00243 -0.00240 2.02594 R5 2.02589 0.00113 0.00000 0.00193 0.00196 2.02785 R6 5.06420 0.00156 0.00000 0.05870 0.05876 5.12296 R7 4.13053 0.00143 0.00000 0.01743 0.01738 4.14791 R8 2.02564 0.00070 0.00000 0.00252 0.00256 2.02820 R9 2.02682 -0.00045 0.00000 0.00094 0.00107 2.02789 R10 4.66791 0.00018 0.00000 0.00380 0.00397 4.67188 R11 5.22838 0.00069 0.00000 0.05602 0.05603 5.28441 R12 2.76215 -0.00365 0.00000 -0.00226 -0.00234 2.75980 R13 5.12704 0.00062 0.00000 0.01852 0.01846 5.14550 R14 5.12583 0.00174 0.00000 0.06604 0.06582 5.19165 R15 2.03147 -0.00018 0.00000 -0.00083 -0.00091 2.03056 R16 2.76095 0.00100 0.00000 -0.00278 -0.00282 2.75813 R17 4.64570 0.00124 0.00000 0.05217 0.05210 4.69779 R18 4.69174 -0.00094 0.00000 -0.04325 -0.04331 4.64842 R19 2.03304 -0.00061 0.00000 0.00032 0.00028 2.03332 R20 2.75428 0.00004 0.00000 -0.00420 -0.00421 2.75007 R21 5.28412 -0.00003 0.00000 0.00401 0.00404 5.28816 R22 5.05068 0.00060 0.00000 0.05428 0.05440 5.10508 R23 2.12193 -0.00305 0.00000 -0.00294 -0.00294 2.11899 R24 2.13001 -0.00274 0.00000 -0.00150 -0.00150 2.12851 R25 2.12601 -0.00293 0.00000 -0.00236 -0.00236 2.12364 R26 2.12110 -0.00293 0.00000 -0.00288 -0.00288 2.11822 R27 2.12391 -0.00282 0.00000 -0.00241 -0.00242 2.12150 R28 2.12844 -0.00256 0.00000 -0.00116 -0.00116 2.12729 A1 2.07716 0.00119 0.00000 0.00477 0.00474 2.08190 A2 2.07729 -0.00001 0.00000 -0.00068 -0.00072 2.07657 A3 1.99756 -0.00046 0.00000 -0.00124 -0.00123 1.99633 A4 2.08840 0.00056 0.00000 -0.00086 -0.00108 2.08732 A5 2.08914 -0.00042 0.00000 -0.00542 -0.00563 2.08351 A6 2.05810 0.00006 0.00000 -0.00506 -0.00533 2.05278 A7 2.04613 0.00013 0.00000 0.00095 0.00091 2.04704 A8 2.10456 0.00053 0.00000 0.00487 0.00490 2.10945 A9 2.01346 -0.00032 0.00000 0.00188 0.00182 2.01528 A10 2.04426 -0.00025 0.00000 -0.00587 -0.00591 2.03835 A11 2.10750 -0.00009 0.00000 -0.00010 -0.00012 2.10738 A12 2.05488 0.00051 0.00000 0.00076 0.00074 2.05562 A13 1.94208 -0.00020 0.00000 0.00234 0.00234 1.94442 A14 1.92595 0.00002 0.00000 0.00261 0.00260 1.92856 A15 1.95871 -0.00060 0.00000 -0.00031 -0.00031 1.95840 A16 1.88312 0.00019 0.00000 -0.00101 -0.00101 1.88211 A17 1.88280 0.00027 0.00000 -0.00248 -0.00248 1.88032 A18 1.86790 0.00036 0.00000 -0.00142 -0.00142 1.86647 A19 1.95039 -0.00008 0.00000 0.00347 0.00346 1.95385 A20 1.94903 0.00045 0.00000 0.00671 0.00669 1.95572 A21 1.89775 -0.00029 0.00000 -0.00177 -0.00176 1.89598 A22 1.88484 -0.00009 0.00000 -0.00278 -0.00280 1.88205 A23 1.89642 0.00015 0.00000 -0.00154 -0.00154 1.89488 A24 1.88364 -0.00015 0.00000 -0.00455 -0.00454 1.87910 D1 -2.68137 -0.00106 0.00000 0.01303 0.01307 -2.66830 D2 0.12725 -0.00041 0.00000 -0.02639 -0.02635 0.10090 D3 -0.09658 0.00021 0.00000 0.01818 0.01814 -0.07844 D4 2.71205 0.00086 0.00000 -0.02124 -0.02129 2.69076 D5 -0.04033 0.00010 0.00000 0.02452 0.02455 -0.01578 D6 2.68176 0.00067 0.00000 0.01111 0.01120 2.69295 D7 -2.65383 -0.00051 0.00000 0.00824 0.00815 -2.64569 D8 0.06825 0.00006 0.00000 -0.00517 -0.00520 0.06305 D9 -3.10292 0.00037 0.00000 0.04719 0.04725 -3.05567 D10 -0.98948 0.00052 0.00000 0.05080 0.05087 -0.93861 D11 1.08706 0.00042 0.00000 0.04811 0.04817 1.13523 D12 0.55744 -0.00035 0.00000 0.03149 0.03142 0.58885 D13 2.67088 -0.00020 0.00000 0.03509 0.03503 2.70591 D14 -1.53576 -0.00030 0.00000 0.03241 0.03234 -1.50343 D15 3.09344 -0.00032 0.00000 -0.00740 -0.00740 3.08604 D16 -1.09987 -0.00020 0.00000 -0.00542 -0.00542 -1.10528 D17 0.98170 -0.00011 0.00000 -0.00565 -0.00565 0.97604 D18 -0.47013 0.00007 0.00000 -0.02243 -0.02243 -0.49256 D19 1.61975 0.00020 0.00000 -0.02045 -0.02044 1.59931 D20 -2.58187 0.00028 0.00000 -0.02068 -0.02068 -2.60255 Item Value Threshold Converged? Maximum Force 0.003652 0.000450 NO RMS Force 0.001134 0.000300 NO Maximum Displacement 0.074202 0.001800 NO RMS Displacement 0.027424 0.001200 NO Predicted change in Energy=-2.570803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189268 -0.039261 0.642759 2 6 0 -0.268179 -0.057070 -0.724565 3 6 0 1.923322 0.049443 -0.662074 4 6 0 2.359941 0.086627 0.731060 5 1 0 0.046030 0.844728 1.232173 6 1 0 0.181631 -0.952944 1.205481 7 1 0 -0.539337 -0.990008 -1.180663 8 1 0 -0.659517 0.842039 -1.160485 9 1 0 2.015459 -0.886186 -1.182380 10 1 0 2.731742 -0.833221 1.147465 11 6 0 2.799325 1.333227 1.339954 12 1 0 3.043896 1.194600 2.425462 13 1 0 3.723388 1.719645 0.824710 14 1 0 2.020830 2.140191 1.264805 15 6 0 1.990455 1.242708 -1.499849 16 1 0 1.537903 1.070800 -2.510838 17 1 0 1.463948 2.116699 -1.031587 18 1 0 3.071255 1.527214 -1.634582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441927 0.000000 3 C 2.171958 2.194978 0.000000 4 C 2.176112 3.007741 1.460425 0.000000 5 H 1.072083 2.177336 2.782962 2.485964 0.000000 6 H 1.073094 2.174856 2.743361 2.459841 1.802976 7 H 2.181663 1.073277 2.722881 3.635882 3.087181 8 H 2.179178 1.073112 2.747304 3.642213 2.494516 9 H 2.717239 2.472252 1.074527 2.174002 3.564377 10 H 2.710954 3.620281 2.169579 1.075988 3.167924 11 C 3.030215 3.950284 2.534482 1.455274 2.798372 12 H 3.584597 4.739113 3.478498 2.136913 3.245543 13 H 3.951817 4.635685 2.870599 2.129438 3.801904 14 H 2.914030 3.745012 2.844925 2.148722 2.362018 15 C 3.078716 2.718808 1.459539 2.539685 3.376851 16 H 3.605028 2.779351 2.147008 3.486294 4.035706 17 H 3.012708 2.796391 2.149677 2.833888 2.958549 18 H 3.993241 3.806561 2.108869 2.859636 4.223276 6 7 8 9 10 6 H 0.000000 7 H 2.492961 0.000000 8 H 3.086631 1.836095 0.000000 9 H 3.011522 2.556905 3.184766 0.000000 10 H 2.553579 4.018050 4.431001 2.438042 0.000000 11 C 3.478072 4.785143 4.296166 3.449987 2.176033 12 H 3.780589 5.533191 5.167066 4.289974 2.417183 13 H 4.453286 5.434571 4.890915 3.706182 2.757654 14 H 3.599119 4.725771 3.840767 3.892005 3.059468 15 C 3.925754 3.389210 2.701491 2.152580 3.444889 16 H 4.443651 3.214221 2.589292 2.413017 4.293452 17 H 4.008930 3.699595 2.480015 3.056832 3.880412 18 H 4.750480 4.424796 3.822681 2.672768 3.664247 11 12 13 14 15 11 C 0.000000 12 H 1.121321 0.000000 13 H 1.126360 1.816532 0.000000 14 H 1.123784 1.813265 1.808106 0.000000 15 C 2.954141 4.064495 2.938385 2.906839 0.000000 16 H 4.060621 5.162402 4.040201 3.953770 1.120916 17 H 2.832184 3.911226 2.951027 2.363067 1.122649 18 H 2.993232 4.073737 2.551553 3.144134 1.125711 16 17 18 16 H 0.000000 17 H 1.813162 0.000000 18 H 1.824091 1.815084 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5288234 2.9275345 2.1644891 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9765211575 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884035. SCF Done: E(RAM1) = 0.133359997757 A.U. after 14 cycles Convg = 0.2647D-08 -V/T = 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.111916206 RMS 0.036668184 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.3979193575 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.354D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000027 CU -0.000280 UV -0.000050 TOTAL -155.940392 ITN= 1 MaxIt=128 E= -155.9400358281 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9404032347 DE=-3.67D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9404288373 DE=-2.56D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9404309493 DE=-2.11D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9404300589 DE= 8.90D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9404294542 DE= 6.05D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9404289173 DE= 5.37D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9404286160 DE= 3.01D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9404284160 DE= 2.00D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt=128 E= -155.9404283040 DE= 1.12D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt=128 E= -155.9404282358 DE= 6.82D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt=128 E= -155.9404281973 DE= 3.85D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt=128 E= -155.9404281745 DE= 2.27D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt=128 E= -155.9404281616 DE= 1.30D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt=128 E= -155.9404281540 DE= 7.56D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.187296D+01 2 0.766516D-02 0.109733D+01 3 0.162359D-01 0.891005D+00 0.888266D+00 4 0.183303D+00 -0.179199D-01 -0.391174D-02 0.141450D+00 Density Matrix for State 1 1 2 3 4 1 0.190337D+01 2 -0.766501D-02 0.169739D+01 3 -0.162358D-01 -0.891005D+00 0.218587D+00 4 -0.183303D+00 0.179202D-01 0.391154D-02 0.180651D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188816D+01 2 0.756998D-07 0.139736D+01 3 0.527534D-07 -0.259060D-06 0.553426D+00 4 0.102608D-06 0.152804D-06 -0.976116D-07 0.161051D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0023366 Derivative Coupling 0.0510382116 0.0031677811 0.0834621653 0.0438398119 0.0027206565 -0.0393198409 -0.0477411795 -0.0015746057 -0.0822752057 -0.0464681999 -0.0020824606 0.0377847692 -0.0131434905 -0.0021246687 0.0030772610 -0.0127718707 -0.0000610451 0.0029797611 -0.0021425578 0.0007585181 0.0004978432 -0.0015484159 -0.0009705115 0.0002648473 0.0117804968 0.0008183828 -0.0029087603 0.0020849337 0.0010594639 -0.0004232976 0.0014032510 -0.0007489536 -0.0001125218 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0136690094 -0.0009625570 -0.0030270208 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference 0.1562316659 0.0087214166 0.0396773158 0.0509563771 0.0035553187 -0.0885459019 -0.1537050004 -0.0076383879 -0.0338851973 -0.0536952595 -0.0021652195 0.0833743120 -0.0091475632 -0.0050591740 0.0045899049 -0.0105225270 0.0034054000 0.0046843680 -0.0075517876 -0.0001219226 0.0049807723 -0.0067165404 -0.0009697446 0.0045941720 0.0096012871 0.0040096815 -0.0046986063 0.0081475475 0.0006945595 -0.0050946086 0.0067192647 -0.0002946896 -0.0047719592 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0096825357 -0.0041372380 -0.0049045718 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State -0.0293780340 0.0000178229 -0.0223968665 -0.0178033018 -0.0021885336 0.0192147314 0.0269828143 0.0147346683 -0.0001789022 0.0243941979 0.0183280076 0.0022157965 0.0031547601 0.0002900430 -0.0016749739 0.0045131796 -0.0007832606 -0.0015262244 0.0016795979 -0.0000083348 -0.0006574228 0.0013445379 0.0000310647 -0.0001443564 -0.0040414296 -0.0033557889 0.0027721169 -0.0017417312 -0.0024544071 -0.0009599507 -0.0051243338 -0.0145283616 -0.0050099838 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0039802573 -0.0100829200 0.0083460360 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.1268536320 0.0087392395 0.0172804493 0.0331530753 0.0013667851 -0.0693311705 -0.1267221861 0.0070962804 -0.0340640995 -0.0293010616 0.0161627881 0.0855901086 -0.0059928031 -0.0047691310 0.0029149309 -0.0060093474 0.0026221394 0.0031581435 -0.0058721898 -0.0001302574 0.0043233495 -0.0053720025 -0.0009386799 0.0044498156 0.0055598575 0.0006538927 -0.0019264894 0.0064058163 -0.0017598476 -0.0060545594 0.0015949309 -0.0148230512 -0.0097819429 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0057022784 -0.0142201580 0.0034414642 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos= 0.767 and it is: 0.697 rad or : 39.91 degrees. The length**2 of DerCp is:0.0264 and GrDif is:0.0720 But the length of DerCp is:0.1625 and GrDif is:0.2684 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1625) and UGrDif(L=0.2684) is 39.91 degs Angle of Force (L=0.2213) and UGrDif(L=0.2684) is 11.19 degs Angle of Force (L=0.2213) and DerCp (L=0.1625) is 43.90 degs Projected Gradient of iVec State. -0.0018238797 0.0015897190 -0.0079377181 -0.0059382786 -0.0013964749 0.0024981488 0.0001358635 0.0134849511 -0.0136911478 0.0118626461 0.0178005984 0.0180366205 0.0004666642 -0.0006521756 -0.0006984772 0.0016694538 -0.0003068596 -0.0005466523 0.0003820510 0.0000546549 0.0001015045 0.0002283040 -0.0002091519 0.0005350947 -0.0014332507 -0.0027006312 0.0017980402 -0.0003658085 -0.0022437955 -0.0017271297 -0.0040230771 -0.0146494117 -0.0056985225 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0011606879 -0.0107714230 0.0073302389 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00565 MAX= 0.01804 Cartesian Forces: Max 0.126853632 RMS 0.030120910 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 80.1638524210 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F NBF= 24 NBsUse= 24 1.00D-04 NBFU= 24 Initial guess read from the read-write file. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=880279. SCF Done: E(RAM1) = 0.162111360926 A.U. after 13 cycles Convg = 0.6330D-08 -V/T = 1.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.130520548 RMS 0.039404829 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.162111360926 ONIOM: gridpoint 2 method: high system: model energy: -155.940428149662 ONIOM: gridpoint 3 method: low system: real energy: 0.133359997757 ONIOM: extrapolated energy = -155.969179512831 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1615) and UGrDif(L=0.2661) is 40.51 degs Angle of Force (L=0.2134) and UGrDif(L=0.2661) is 7.29 degs Angle of Force (L=0.2134) and DerCp (L=0.1615) is 47.33 degs Conical Intersection: SCoef= 0.01756109 EDif= -0.00233662 (' Scaled Projected Gradient of iVec State. ') 0.0025173326 0.0034168731 0.0000265785 0.0010187931 0.0002735150 -0.0010016543 -0.0025775414 0.0000292424 -0.0016473536 -0.0001186568 0.0013829602 0.0028385026 -0.0006380509 -0.0008603299 -0.0004862583 0.0005670736 -0.0004252137 -0.0002587221 0.0003191792 0.0001682562 0.0000497148 0.0005681796 -0.0002706609 0.0004346635 0.0004198663 0.0001136571 0.0003824838 0.0001744497 0.0001681412 -0.0009023752 -0.0019033444 -0.0049812714 -0.0020014765 0.0004870065 0.0001657634 0.0018497298 0.0016906408 0.0011021875 -0.0008009110 -0.0010183049 0.0016372835 0.0000010725 -0.0014174183 -0.0040297831 0.0029350356 -0.0006389873 0.0001042200 -0.0017326617 -0.0011583488 0.0012870000 0.0006041147 0.0017081314 0.0007181596 -0.0002904834 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002517333 -0.003416873 -0.000026579 2 6 -0.001018793 -0.000273515 0.001001654 3 6 0.002577541 -0.000029242 0.001647354 4 6 0.000118657 -0.001382960 -0.002838503 5 1 0.000638051 0.000860330 0.000486258 6 1 -0.000567074 0.000425214 0.000258722 7 1 -0.000319179 -0.000168256 -0.000049715 8 1 -0.000568180 0.000270661 -0.000434664 9 1 -0.000419866 -0.000113657 -0.000382484 10 1 -0.000174450 -0.000168141 0.000902375 11 6 0.001903344 0.004981271 0.002001476 12 1 -0.000487006 -0.000165763 -0.001849730 13 1 -0.001690641 -0.001102187 0.000800911 14 1 0.001018305 -0.001637284 -0.000001073 15 6 0.001417418 0.004029783 -0.002935036 16 1 0.000638987 -0.000104220 0.001732662 17 1 0.001158349 -0.001287000 -0.000604115 18 1 -0.001708131 -0.000718160 0.000290483 ------------------------------------------------------------------- Cartesian Forces: Max 0.004981271 RMS 0.001521908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002131728 RMS 0.000851343 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- 0.00224 0.00297 0.00706 0.01310 0.01409 Eigenvalues --- 0.01599 0.01657 0.01838 0.01888 0.02241 Eigenvalues --- 0.02957 0.04050 0.05478 0.06535 0.06766 Eigenvalues --- 0.06979 0.07169 0.10085 0.12572 0.13604 Eigenvalues --- 0.14475 0.15231 0.15342 0.15979 0.15997 Eigenvalues --- 0.16001 0.16003 0.16162 0.16435 0.17966 Eigenvalues --- 0.20208 0.22696 0.27394 0.30226 0.32917 Eigenvalues --- 0.34153 0.34690 0.35049 0.35549 0.37093 Eigenvalues --- 0.37142 0.37209 0.37229 0.37230 0.37440 Eigenvalues --- 0.39039 0.46570 0.576141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 73.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03375537 RMS(Int)= 0.00057092 Iteration 2 RMS(Cart)= 0.00061310 RMS(Int)= 0.00009764 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00009764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72485 -0.00048 0.00000 0.00009 0.00019 2.72504 R2 4.10441 0.00157 0.00000 0.04094 0.04076 4.14516 R3 4.11226 0.00054 0.00000 0.01575 0.01565 4.12791 R4 2.02594 0.00146 0.00000 0.00140 0.00137 2.02731 R5 2.02785 -0.00093 0.00000 -0.00102 -0.00107 2.02678 R6 5.12296 -0.00065 0.00000 0.00111 0.00126 5.12422 R7 4.14791 0.00056 0.00000 0.01972 0.01960 4.16751 R8 2.02820 -0.00009 0.00000 0.00217 0.00212 2.03032 R9 2.02789 0.00061 0.00000 0.00262 0.00277 2.03065 R10 4.67188 0.00026 0.00000 0.00212 0.00220 4.67408 R11 5.28441 0.00081 0.00000 0.08634 0.08621 5.37062 R12 2.75980 -0.00086 0.00000 -0.00112 -0.00115 2.75865 R13 5.14550 0.00052 0.00000 0.02894 0.02901 5.17451 R14 5.19165 -0.00020 0.00000 0.04109 0.04076 5.23241 R15 2.03056 0.00013 0.00000 -0.00018 -0.00022 2.03034 R16 2.75813 0.00175 0.00000 0.00047 0.00048 2.75861 R17 4.69779 -0.00112 0.00000 -0.00494 -0.00486 4.69293 R18 4.64842 0.00151 0.00000 0.02575 0.02586 4.67429 R19 2.03332 0.00085 0.00000 0.00305 0.00296 2.03628 R20 2.75007 0.00213 0.00000 0.00112 0.00113 2.75120 R21 5.28816 0.00059 0.00000 0.02447 0.02444 5.31260 R22 5.10508 0.00074 0.00000 0.08237 0.08272 5.18780 R23 2.11899 -0.00188 0.00000 -0.00396 -0.00396 2.11503 R24 2.12851 -0.00213 0.00000 -0.00316 -0.00316 2.12535 R25 2.12364 -0.00188 0.00000 -0.00340 -0.00340 2.12024 R26 2.11822 -0.00180 0.00000 -0.00385 -0.00385 2.11438 R27 2.12150 -0.00201 0.00000 -0.00384 -0.00380 2.11769 R28 2.12729 -0.00186 0.00000 -0.00235 -0.00235 2.12494 A1 2.08190 -0.00023 0.00000 0.00197 0.00195 2.08384 A2 2.07657 0.00121 0.00000 0.00664 0.00666 2.08324 A3 1.99633 -0.00042 0.00000 -0.00069 -0.00077 1.99557 A4 2.08732 -0.00022 0.00000 -0.00264 -0.00282 2.08450 A5 2.08351 0.00046 0.00000 -0.00263 -0.00274 2.08078 A6 2.05278 -0.00011 0.00000 -0.00586 -0.00603 2.04675 A7 2.04704 0.00028 0.00000 0.00020 0.00015 2.04719 A8 2.10945 0.00039 0.00000 0.00545 0.00556 2.11501 A9 2.01528 -0.00055 0.00000 -0.00087 -0.00091 2.01437 A10 2.03835 0.00104 0.00000 -0.00066 -0.00073 2.03763 A11 2.10738 -0.00065 0.00000 -0.00175 -0.00175 2.10563 A12 2.05562 -0.00032 0.00000 -0.00255 -0.00255 2.05307 A13 1.94442 -0.00043 0.00000 0.00101 0.00100 1.94543 A14 1.92856 -0.00038 0.00000 0.00111 0.00111 1.92967 A15 1.95840 -0.00039 0.00000 -0.00042 -0.00042 1.95799 A16 1.88211 0.00037 0.00000 -0.00050 -0.00050 1.88161 A17 1.88032 0.00042 0.00000 -0.00138 -0.00138 1.87894 A18 1.86647 0.00050 0.00000 0.00009 0.00009 1.86656 A19 1.95385 -0.00046 0.00000 0.00161 0.00160 1.95545 A20 1.95572 -0.00062 0.00000 0.00392 0.00406 1.95978 A21 1.89598 -0.00011 0.00000 -0.00143 -0.00147 1.89452 A22 1.88205 0.00044 0.00000 -0.00202 -0.00204 1.88001 A23 1.89488 0.00031 0.00000 -0.00051 -0.00051 1.89437 A24 1.87910 0.00050 0.00000 -0.00181 -0.00188 1.87722 D1 -2.66830 -0.00062 0.00000 0.01614 0.01600 -2.65231 D2 0.10090 -0.00025 0.00000 -0.01849 -0.01844 0.08246 D3 -0.07844 0.00036 0.00000 0.03152 0.03152 -0.04692 D4 2.69076 0.00073 0.00000 -0.00311 -0.00292 2.68785 D5 -0.01578 0.00029 0.00000 0.03415 0.03415 0.01837 D6 2.69295 0.00039 0.00000 0.02111 0.02114 2.71409 D7 -2.64569 0.00020 0.00000 0.02429 0.02413 -2.62155 D8 0.06305 0.00030 0.00000 0.01125 0.01112 0.07417 D9 -3.05567 0.00020 0.00000 0.03362 0.03369 -3.02199 D10 -0.93861 0.00000 0.00000 0.03497 0.03512 -0.90350 D11 1.13523 0.00017 0.00000 0.03419 0.03429 1.16953 D12 0.58885 -0.00011 0.00000 0.02368 0.02360 0.61245 D13 2.70591 -0.00031 0.00000 0.02503 0.02503 2.73094 D14 -1.50343 -0.00014 0.00000 0.02425 0.02420 -1.47922 D15 3.08604 -0.00021 0.00000 -0.00980 -0.00981 3.07622 D16 -1.10528 -0.00028 0.00000 -0.00903 -0.00904 -1.11433 D17 0.97604 -0.00017 0.00000 -0.00844 -0.00845 0.96759 D18 -0.49256 0.00022 0.00000 -0.02251 -0.02249 -0.51505 D19 1.59931 0.00015 0.00000 -0.02174 -0.02173 1.57759 D20 -2.60255 0.00026 0.00000 -0.02115 -0.02113 -2.62368 Item Value Threshold Converged? Maximum Force 0.002132 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.110665 0.001800 NO RMS Displacement 0.033964 0.001200 NO Predicted change in Energy=-1.790083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179667 -0.070603 0.653004 2 6 0 -0.272701 -0.045303 -0.716000 3 6 0 1.929705 0.055755 -0.663413 4 6 0 2.356162 0.097302 0.732104 5 1 0 0.034285 0.793704 1.271673 6 1 0 0.186856 -1.000509 1.187357 7 1 0 -0.555077 -0.964208 -1.195806 8 1 0 -0.679101 0.864862 -1.117435 9 1 0 2.007797 -0.886003 -1.174636 10 1 0 2.737958 -0.819591 1.150034 11 6 0 2.789631 1.347808 1.338649 12 1 0 3.017159 1.217967 2.426786 13 1 0 3.720585 1.728948 0.835677 14 1 0 2.014848 2.154116 1.246860 15 6 0 2.011426 1.239140 -1.514243 16 1 0 1.533944 1.072438 -2.512297 17 1 0 1.522509 2.132877 -1.047318 18 1 0 3.095706 1.490530 -1.674151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442029 0.000000 3 C 2.193525 2.205350 0.000000 4 C 2.184395 3.004707 1.459815 0.000000 5 H 1.072807 2.179224 2.807444 2.483390 0.000000 6 H 1.072525 2.178618 2.752919 2.473526 1.802662 7 H 2.180935 1.074401 2.738231 3.649515 3.086431 8 H 2.178768 1.074575 2.768873 3.636312 2.494357 9 H 2.710573 2.473418 1.074410 2.173455 3.563790 10 H 2.711619 3.625696 2.169814 1.077555 3.150772 11 C 3.048592 3.942108 2.533205 1.455870 2.811307 12 H 3.585816 4.721878 3.476006 2.136528 3.226735 13 H 3.976161 4.637025 2.872994 2.129471 3.827999 14 H 2.944475 3.731373 2.838928 2.147546 2.402907 15 C 3.125337 2.739383 1.459792 2.543367 3.445116 16 H 3.627636 2.782085 2.146776 3.486127 4.079841 17 H 3.090251 2.842010 2.151193 2.829292 3.063644 18 H 4.044264 3.824003 2.107067 2.877164 4.305315 6 7 8 9 10 6 H 0.000000 7 H 2.496247 0.000000 8 H 3.088941 1.834945 0.000000 9 H 2.984619 2.564155 3.207526 0.000000 10 H 2.557781 4.045733 4.433406 2.437547 0.000000 11 C 3.508835 4.791237 4.277579 3.452214 2.176204 12 H 3.803739 5.535876 5.133081 4.291357 2.420680 13 H 4.478934 5.446219 4.890657 3.716581 2.749441 14 H 3.646471 4.721766 3.809124 3.886646 3.061895 15 C 3.955215 3.397511 2.745264 2.152110 3.444502 16 H 4.449629 3.200794 2.624175 2.418546 4.294426 17 H 4.073801 3.732339 2.541627 3.060286 3.875918 18 H 4.780681 4.425243 3.866596 2.661009 3.666151 11 12 13 14 15 11 C 0.000000 12 H 1.119227 0.000000 13 H 1.124688 1.813157 0.000000 14 H 1.121984 1.809207 1.805375 0.000000 15 C 2.959123 4.067390 2.946738 2.908760 0.000000 16 H 4.059848 5.159036 4.052325 3.941137 1.118879 17 H 2.813320 3.891072 2.922391 2.346509 1.120636 18 H 3.031668 4.110735 2.597413 3.184479 1.124469 16 17 18 16 H 0.000000 17 H 1.808542 0.000000 18 H 1.821097 1.811209 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4594040 2.9311370 2.1477442 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.7387975294 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884035. SCF Done: E(RAM1) = 0.131401872399 A.U. after 14 cycles Convg = 0.2960D-08 -V/T = 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.114196973 RMS 0.036863129 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1529814444 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.302D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000050 CU -0.000418 UV -0.000068 TOTAL -155.941545 ITN= 1 MaxIt=128 E= -155.9410084469 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9419138566 DE=-9.05D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9420209544 DE=-1.07D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9420450146 DE=-2.41D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9420544506 DE=-9.44D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9420577931 DE=-3.34D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9420598565 DE=-2.06D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9420608247 DE=-9.68D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9420614450 DE=-6.20D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt=128 E= -155.9420617818 DE=-3.37D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt=128 E= -155.9420619942 DE=-2.12D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt=128 E= -155.9420621180 DE=-1.24D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt=128 E= -155.9420621954 DE=-7.73D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt=128 E= -155.9420622420 DE=-4.66D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt=128 E= -155.9420622710 DE=-2.90D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt=128 E= -155.9420622887 DE=-1.78D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt=128 E= -155.9420622997 DE=-1.10D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt=128 E= -155.9420623066 DE=-6.81D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.190648D+01 2 -0.255286D-02 0.178099D+01 3 -0.189351D-01 -0.327216D+00 0.126728D+00 4 0.229454D+00 -0.727619D-02 -0.585365D-02 0.185798D+00 Density Matrix for State 1 1 2 3 4 1 0.186588D+01 2 0.255286D-02 0.101187D+01 3 0.189351D-01 0.327215D+00 0.986160D+00 4 -0.229454D+00 0.727611D-02 0.585363D-02 0.136084D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188618D+01 2 0.966609D-09 0.139643D+01 3 -0.190732D-08 -0.450552D-07 0.556444D+00 4 -0.278033D-07 -0.443893D-07 -0.934089D-08 0.160941D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0022665 Derivative Coupling 0.0810906185 0.0040862955 0.0824257273 0.0501586035 0.0051495399 -0.0558623969 -0.0775615119 -0.0019462378 -0.0802442033 -0.0532553727 -0.0036503394 0.0533905221 -0.0140063948 -0.0033311528 0.0036975803 -0.0132753362 0.0004686148 0.0035893034 -0.0037826572 0.0006495833 0.0016656098 -0.0028327503 -0.0011927486 0.0012163847 0.0120013231 0.0013458392 -0.0033261329 0.0043868270 0.0012619420 -0.0018041549 0.0023097696 -0.0007136211 -0.0009357898 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0147668815 -0.0021277152 -0.0038124499 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference -0.0891549976 -0.0073887827 0.0380571465 -0.0067760278 -0.0017021203 0.0433924101 0.0899538802 0.0072133934 -0.0421051023 0.0062794953 0.0010656695 -0.0399490716 -0.0035529862 0.0027256989 -0.0012965946 -0.0021165361 -0.0029230123 -0.0016376387 0.0050606509 0.0009385179 -0.0041037065 0.0048924277 0.0001952610 -0.0040270453 0.0013411748 -0.0028377022 0.0015779171 -0.0059197714 0.0003206819 0.0044231887 -0.0045096453 -0.0003992225 0.0040184160 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0045023354 0.0027916173 0.0016500805 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State 0.0906474673 0.0059470309 -0.0207015722 0.0119433868 0.0013099709 -0.0461382431 -0.0918483549 0.0074043879 0.0029299622 -0.0063753782 0.0175401720 0.0630257061 0.0005867126 -0.0030784210 0.0015685523 0.0001851570 0.0029181821 0.0018163135 -0.0052578757 -0.0010018956 0.0037319554 -0.0049946131 -0.0000609845 0.0037066168 -0.0003507664 0.0000617650 -0.0003287032 0.0057857079 -0.0031080700 -0.0052818712 0.0006343575 -0.0143075141 -0.0092726272 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0009558007 -0.0136246236 0.0049439108 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.0014924697 -0.0014417518 0.0173555743 0.0051673589 -0.0003921494 -0.0027458330 -0.0018944748 0.0146177813 -0.0391751401 -0.0000958829 0.0186058415 0.0230766345 -0.0029662735 -0.0003527221 0.0002719577 -0.0019313791 -0.0000048302 0.0001786748 -0.0001972248 -0.0000633777 -0.0003717511 -0.0001021854 0.0001342765 -0.0003204286 0.0009904084 -0.0027759372 0.0012492139 -0.0001340635 -0.0027873881 -0.0008586825 -0.0038752878 -0.0147067366 -0.0052542112 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0035465347 -0.0108330062 0.0065939914 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos=-0.436 and it is: 2.022 rad or :115.84 degrees. The length**2 of DerCp is:0.0381 and GrDif is:0.0232 But the length of DerCp is:0.1951 and GrDif is:0.1523 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1951) and UGrDif(L=0.1523) is 115.84 degs Angle of Force (L=0.0586) and UGrDif(L=0.1523) is 83.01 degs Angle of Force (L=0.0586) and DerCp (L=0.1951) is 55.27 degs Projected Gradient of iVec State. -0.0015579835 -0.0010861422 -0.0083755432 -0.0052262771 -0.0012822116 0.0025256519 0.0002003520 0.0137987201 -0.0132359992 0.0111003480 0.0192615582 0.0177705211 0.0008936821 -0.0000626717 -0.0003540585 0.0015070986 0.0004009906 -0.0003623543 -0.0002135276 -0.0003784677 -0.0000347605 -0.0003083068 0.0003754300 0.0001068391 -0.0020174463 -0.0025877351 0.0017399605 -0.0001062178 -0.0031352603 -0.0012198589 -0.0036156902 -0.0144716994 -0.0057447713 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0006560314 -0.0108325109 0.0071843733 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00567 MAX= 0.01926 Cartesian Forces: Max 0.039175140 RMS 0.007975383 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 80.0635141797 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F NBF= 24 NBsUse= 24 1.00D-04 NBFU= 24 Initial guess read from the read-write file. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=880279. SCF Done: E(RAM1) = 0.160586205195 A.U. after 13 cycles Convg = 0.6822D-08 -V/T = 1.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.132285361 RMS 0.039681629 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.160586205195 ONIOM: gridpoint 2 method: high system: model energy: -155.942062310778 ONIOM: gridpoint 3 method: low system: real energy: 0.131401872399 ONIOM: extrapolated energy = -155.971246643574 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1934) and UGrDif(L=0.1525) is 115.19 degs Angle of Force (L=0.0273) and UGrDif(L=0.1525) is 85.01 degs Angle of Force (L=0.0273) and DerCp (L=0.1934) is 33.70 degs Conical Intersection: SCoef= 0.02972491 EDif= -0.00226655 (' Scaled Projected Gradient of iVec State. ') -0.0028325676 -0.0001001483 0.0005338699 0.0005066722 0.0001600391 0.0020200582 0.0027582427 0.0007679394 -0.0018362746 0.0003479367 0.0027645769 0.0000707436 -0.0002748710 -0.0000844086 -0.0002736173 0.0004498021 0.0001094332 -0.0002193711 0.0000343056 -0.0002286629 -0.0003255935 0.0001887054 0.0003104298 -0.0002389724 -0.0002066074 -0.0000011847 0.0004692013 0.0000117135 -0.0007237099 -0.0001366432 -0.0013737780 -0.0041615370 -0.0013794797 0.0001447451 0.0005244543 0.0004679264 0.0008301610 0.0008954084 -0.0001869212 -0.0000907534 0.0008726688 0.0001554409 -0.0009214683 -0.0029513143 0.0018925228 -0.0000640505 0.0006078083 -0.0005190053 -0.0003060058 0.0005625634 -0.0002222395 0.0007978177 0.0006756442 -0.0002716453 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002832568 0.000100148 -0.000533870 2 6 -0.000506672 -0.000160039 -0.002020058 3 6 -0.002758243 -0.000767939 0.001836275 4 6 -0.000347937 -0.002764577 -0.000070744 5 1 0.000274871 0.000084409 0.000273617 6 1 -0.000449802 -0.000109433 0.000219371 7 1 -0.000034306 0.000228663 0.000325594 8 1 -0.000188705 -0.000310430 0.000238972 9 1 0.000206607 0.000001185 -0.000469201 10 1 -0.000011714 0.000723710 0.000136643 11 6 0.001373778 0.004161537 0.001379480 12 1 -0.000144745 -0.000524454 -0.000467926 13 1 -0.000830161 -0.000895408 0.000186921 14 1 0.000090753 -0.000872669 -0.000155441 15 6 0.000921468 0.002951314 -0.001892523 16 1 0.000064050 -0.000607808 0.000519005 17 1 0.000306006 -0.000562563 0.000222239 18 1 -0.000797818 -0.000675644 0.000271645 ------------------------------------------------------------------- Cartesian Forces: Max 0.004161537 RMS 0.001162273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002115520 RMS 0.000582751 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 Eigenvalues --- 0.00216 0.00262 0.00724 0.01290 0.01407 Eigenvalues --- 0.01588 0.01666 0.01862 0.01906 0.02237 Eigenvalues --- 0.02953 0.04141 0.05986 0.06762 0.06954 Eigenvalues --- 0.07160 0.07712 0.10728 0.12677 0.13848 Eigenvalues --- 0.14500 0.15293 0.15417 0.15985 0.15999 Eigenvalues --- 0.16001 0.16010 0.16159 0.16861 0.18819 Eigenvalues --- 0.20203 0.22602 0.27382 0.30262 0.33294 Eigenvalues --- 0.34165 0.34949 0.35444 0.35971 0.37119 Eigenvalues --- 0.37177 0.37228 0.37230 0.37338 0.37445 Eigenvalues --- 0.39151 0.41583 0.586901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 69.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01003235 RMS(Int)= 0.00009183 Iteration 2 RMS(Cart)= 0.00009407 RMS(Int)= 0.00001058 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72504 0.00141 0.00000 0.00242 0.00242 2.72746 R2 4.14516 -0.00188 0.00000 -0.01405 -0.01406 4.13110 R3 4.12791 -0.00028 0.00000 0.00045 0.00046 4.12836 R4 2.02731 0.00045 0.00000 0.00057 0.00057 2.02789 R5 2.02678 0.00027 0.00000 0.00031 0.00031 2.02709 R6 5.12422 0.00033 0.00000 0.00811 0.00810 5.13232 R7 4.16751 -0.00007 0.00000 0.00103 0.00105 4.16856 R8 2.03032 -0.00058 0.00000 -0.00049 -0.00047 2.02985 R9 2.03065 -0.00039 0.00000 -0.00043 -0.00042 2.03023 R10 4.67408 -0.00035 0.00000 -0.00055 -0.00052 4.67356 R11 5.37062 0.00014 0.00000 0.02642 0.02645 5.39707 R12 2.75865 0.00097 0.00000 0.00167 0.00167 2.76032 R13 5.17451 0.00038 0.00000 0.01063 0.01060 5.18511 R14 5.23241 0.00020 0.00000 0.01351 0.01350 5.24592 R15 2.03034 0.00040 0.00000 0.00059 0.00058 2.03092 R16 2.75861 0.00136 0.00000 0.00376 0.00375 2.76235 R17 4.69293 -0.00055 0.00000 -0.00276 -0.00276 4.69016 R18 4.67429 -0.00015 0.00000 0.00607 0.00607 4.68036 R19 2.03628 -0.00078 0.00000 -0.00083 -0.00082 2.03546 R20 2.75120 0.00212 0.00000 0.00614 0.00614 2.75734 R21 5.31260 0.00006 0.00000 -0.00642 -0.00642 5.30618 R22 5.18780 -0.00011 0.00000 0.01327 0.01325 5.20105 R23 2.11503 -0.00042 0.00000 -0.00141 -0.00141 2.11362 R24 2.12535 -0.00107 0.00000 -0.00259 -0.00259 2.12276 R25 2.12024 -0.00068 0.00000 -0.00183 -0.00183 2.11842 R26 2.11438 -0.00040 0.00000 -0.00134 -0.00134 2.11303 R27 2.11769 -0.00053 0.00000 -0.00165 -0.00166 2.11604 R28 2.12494 -0.00096 0.00000 -0.00224 -0.00224 2.12270 A1 2.08384 0.00011 0.00000 -0.00025 -0.00026 2.08358 A2 2.08324 -0.00028 0.00000 -0.00131 -0.00132 2.08192 A3 1.99557 -0.00012 0.00000 -0.00243 -0.00244 1.99312 A4 2.08450 -0.00028 0.00000 -0.00209 -0.00211 2.08239 A5 2.08078 0.00003 0.00000 -0.00110 -0.00113 2.07965 A6 2.04675 0.00017 0.00000 -0.00119 -0.00122 2.04553 A7 2.04719 0.00030 0.00000 0.00056 0.00056 2.04774 A8 2.11501 0.00001 0.00000 0.00094 0.00094 2.11596 A9 2.01437 -0.00047 0.00000 -0.00307 -0.00307 2.01130 A10 2.03763 0.00044 0.00000 0.00274 0.00274 2.04036 A11 2.10563 -0.00018 0.00000 -0.00005 -0.00005 2.10558 A12 2.05307 -0.00021 0.00000 -0.00128 -0.00128 2.05179 A13 1.94543 -0.00059 0.00000 -0.00261 -0.00262 1.94281 A14 1.92967 -0.00062 0.00000 -0.00247 -0.00247 1.92720 A15 1.95799 -0.00052 0.00000 -0.00223 -0.00223 1.95576 A16 1.88161 0.00054 0.00000 0.00183 0.00183 1.88343 A17 1.87894 0.00062 0.00000 0.00251 0.00251 1.88145 A18 1.86656 0.00068 0.00000 0.00346 0.00346 1.87003 A19 1.95545 -0.00080 0.00000 -0.00350 -0.00350 1.95194 A20 1.95978 -0.00041 0.00000 -0.00158 -0.00160 1.95817 A21 1.89452 -0.00045 0.00000 -0.00202 -0.00202 1.89250 A22 1.88001 0.00072 0.00000 0.00288 0.00288 1.88289 A23 1.89437 0.00052 0.00000 0.00175 0.00174 1.89611 A24 1.87722 0.00052 0.00000 0.00286 0.00287 1.88008 D1 -2.65231 0.00024 0.00000 0.00570 0.00571 -2.64659 D2 0.08246 0.00004 0.00000 -0.00651 -0.00652 0.07594 D3 -0.04692 -0.00040 0.00000 -0.00320 -0.00318 -0.05011 D4 2.68785 -0.00060 0.00000 -0.01541 -0.01542 2.67243 D5 0.01837 -0.00022 0.00000 -0.00070 -0.00070 0.01767 D6 2.71409 -0.00016 0.00000 0.00242 0.00242 2.71652 D7 -2.62155 0.00027 0.00000 0.00359 0.00359 -2.61796 D8 0.07417 0.00033 0.00000 0.00671 0.00671 0.08088 D9 -3.02199 -0.00013 0.00000 0.01819 0.01819 -3.00379 D10 -0.90350 -0.00008 0.00000 0.01825 0.01824 -0.88525 D11 1.16953 0.00002 0.00000 0.01951 0.01951 1.18904 D12 0.61245 0.00014 0.00000 0.02145 0.02145 0.63390 D13 2.73094 0.00019 0.00000 0.02152 0.02150 2.75244 D14 -1.47922 0.00030 0.00000 0.02278 0.02277 -1.45645 D15 3.07622 -0.00005 0.00000 0.00024 0.00025 3.07647 D16 -1.11433 -0.00017 0.00000 -0.00082 -0.00082 -1.11514 D17 0.96759 -0.00007 0.00000 0.00042 0.00043 0.96802 D18 -0.51505 0.00017 0.00000 0.00438 0.00438 -0.51067 D19 1.57759 0.00005 0.00000 0.00332 0.00332 1.58090 D20 -2.62368 0.00015 0.00000 0.00456 0.00456 -2.61913 Item Value Threshold Converged? Maximum Force 0.002116 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.035788 0.001800 NO RMS Displacement 0.010036 0.001200 NO Predicted change in Energy=-6.013401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183334 -0.069785 0.646907 2 6 0 -0.272272 -0.046051 -0.722402 3 6 0 1.930435 0.055680 -0.661090 4 6 0 2.359845 0.096849 0.734458 5 1 0 0.038078 0.795218 1.265160 6 1 0 0.184401 -0.998604 1.183519 7 1 0 -0.559070 -0.965892 -1.197209 8 1 0 -0.685839 0.861980 -1.120738 9 1 0 2.009826 -0.885314 -1.174162 10 1 0 2.744604 -0.817917 1.153205 11 6 0 2.789268 1.351232 1.343682 12 1 0 3.019120 1.217802 2.430129 13 1 0 3.716586 1.734825 0.838922 14 1 0 2.009260 2.151396 1.254199 15 6 0 2.011814 1.239711 -1.514456 16 1 0 1.515006 1.075188 -2.502594 17 1 0 1.541397 2.137421 -1.038342 18 1 0 3.095570 1.475492 -1.692343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443311 0.000000 3 C 2.186083 2.205907 0.000000 4 C 2.184636 3.011794 1.460699 0.000000 5 H 1.073111 2.180471 2.799708 2.481928 0.000000 6 H 1.072687 2.179092 2.750041 2.476738 1.801630 7 H 2.180581 1.074152 2.743842 3.657981 3.085670 8 H 2.179040 1.074351 2.776019 3.647379 2.494199 9 H 2.705079 2.473140 1.074717 2.174854 3.558408 10 H 2.715906 3.635275 2.172029 1.077119 3.152779 11 C 3.048882 3.948941 2.536762 1.459121 2.807910 12 H 3.588794 4.729592 3.477268 2.136932 3.228365 13 H 3.972072 4.638991 2.874004 2.129465 3.820465 14 H 2.938785 3.733780 2.840170 2.148069 2.392676 15 C 3.119232 2.738172 1.461775 2.546541 3.437946 16 H 3.606060 2.760547 2.145487 3.485599 4.056559 17 H 3.091303 2.856004 2.151119 2.824289 3.060653 18 H 4.042412 3.820764 2.106393 2.886401 4.307883 6 7 8 9 10 6 H 0.000000 7 H 2.494331 0.000000 8 H 3.086858 1.833858 0.000000 9 H 2.983902 2.570263 3.212864 0.000000 10 H 2.566750 4.057167 4.445313 2.441532 0.000000 11 C 3.511796 4.799642 4.288252 3.456763 2.177954 12 H 3.808165 5.543424 5.144122 4.293330 2.418687 13 H 4.479588 5.451691 4.897292 3.718961 2.749548 14 H 3.641099 4.724744 3.816606 3.888257 3.060678 15 C 3.953297 3.402172 2.752276 2.152100 3.447786 16 H 4.433796 3.189330 2.607431 2.419327 4.296582 17 H 4.075875 3.750700 2.567901 3.061829 3.870995 18 H 4.781907 4.422885 3.873265 2.649671 3.671518 11 12 13 14 15 11 C 0.000000 12 H 1.118482 0.000000 13 H 1.123319 1.812652 0.000000 14 H 1.121018 1.809482 1.805809 0.000000 15 C 2.964089 4.071227 2.947842 2.914897 0.000000 16 H 4.061254 5.158919 4.055589 3.939036 1.118169 17 H 2.801663 3.880677 2.901318 2.339837 1.119759 18 H 3.053967 4.131225 2.619202 3.212324 1.123282 16 17 18 16 H 0.000000 17 H 1.809162 0.000000 18 H 1.820696 1.811442 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4662804 2.9227305 2.1457860 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.7090583827 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884035. SCF Done: E(RAM1) = 0.132227629584 A.U. after 13 cycles Convg = 0.3767D-08 -V/T = 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.114657306 RMS 0.036819513 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1176656515 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.400D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000003 CU -0.000007 UV -0.000006 TOTAL -155.942295 ITN= 1 MaxIt=128 E= -155.9422781669 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9423017158 DE=-2.35D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9423154359 DE=-1.37D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9423137341 DE= 1.70D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9423152811 DE=-1.55D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9423149890 DE= 2.92D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9423152888 DE=-3.00D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9423152937 DE=-4.88D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.189235D+01 2 -0.978714D-02 0.156772D+01 3 -0.878993D-02 -0.122258D+01 0.364740D+00 4 0.111843D+00 -0.204350D-01 -0.213187D-02 0.175198D+00 Density Matrix for State 1 1 2 3 4 1 0.187961D+01 2 0.978291D-02 0.122321D+01 3 0.878765D-02 0.122257D+01 0.746360D+00 4 -0.111839D+00 0.204284D-01 0.213391D-02 0.150814D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188598D+01 2 -0.211383D-05 0.139546D+01 3 -0.114195D-05 -0.190497D-05 0.555550D+00 4 0.214228D-05 -0.331164D-05 0.102060D-05 0.163006D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0006161 Derivative Coupling 0.0171669856 -0.0003556899 0.0678676948 0.0293829805 0.0025879557 -0.0187969753 -0.0143554133 0.0016039571 -0.0680029837 -0.0317425519 -0.0019027083 0.0185754918 -0.0103421435 -0.0010532353 0.0018750600 -0.0094682657 -0.0007864692 0.0017013438 -0.0004018817 0.0007729831 -0.0005315869 0.0000842364 -0.0006845610 -0.0007698777 0.0081684615 -0.0002187980 -0.0015364351 0.0005308288 0.0009121302 0.0005326666 -0.0002475117 -0.0006068755 0.0009275378 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0112242749 -0.0002686888 -0.0018419359 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference -0.1813145991 -0.0107291207 -0.1016496252 -0.0808605076 -0.0088858496 0.1122831066 0.1766805090 0.0074486660 0.0961213059 0.0850069331 0.0063379247 -0.1065700724 0.0191027048 0.0067635220 -0.0064819913 0.0190814373 -0.0026994294 -0.0066359245 0.0087954166 -0.0004246241 -0.0051217220 0.0074663738 0.0019799462 -0.0044773709 -0.0174371434 -0.0038993396 0.0060769774 -0.0103655032 -0.0017385813 0.0055630839 -0.0062758424 0.0007877098 0.0039602659 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0198797787 0.0050591760 0.0069319667 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State 0.1379868398 0.0076161910 0.0488814405 0.0489159469 0.0049286359 -0.0817963133 -0.1362904522 0.0065798778 -0.0651305036 -0.0459665197 0.0127129233 0.0962150960 -0.0107618203 -0.0050392673 0.0044239078 -0.0107011904 0.0028398488 0.0044213493 -0.0072673233 -0.0000811765 0.0044671919 -0.0065234652 -0.0012546339 0.0041486299 0.0090205467 0.0005402732 -0.0028990772 0.0081422420 -0.0016686702 -0.0057715565 0.0021997292 -0.0132246108 -0.0083382756 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0112454665 -0.0139493914 0.0013781108 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. -0.0433277593 -0.0031129296 -0.0527681847 -0.0319445607 -0.0039572137 0.0304867933 0.0403900568 0.0140285438 0.0309908023 0.0390404134 0.0190508480 -0.0103549764 0.0083408845 0.0017242547 -0.0020580835 0.0083802469 0.0001404194 -0.0022145753 0.0015280932 -0.0005058006 -0.0006545301 0.0009429086 0.0007253123 -0.0003287410 -0.0084165967 -0.0033590663 0.0031779001 -0.0022232612 -0.0034072515 -0.0002084726 -0.0040761132 -0.0124369010 -0.0043780097 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0086343122 -0.0088902154 0.0083100775 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos=-0.732 and it is: 2.393 rad or :137.09 degrees. The length**2 of DerCp is:0.0127 and GrDif is:0.1238 But the length of DerCp is:0.1128 and GrDif is:0.3518 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1128) and UGrDif(L=0.3518) is 137.09 degs Angle of Force (L=0.1100) and UGrDif(L=0.3518) is 25.82 degs Angle of Force (L=0.1100) and DerCp (L=0.1128) is 146.43 degs Projected Gradient of iVec State. -0.0015914208 -0.0011450146 -0.0080605441 -0.0053823434 -0.0012727712 0.0016530134 0.0005885545 0.0131588083 -0.0126852885 0.0108040922 0.0171153523 0.0172806029 0.0008215870 0.0000163263 -0.0001045316 0.0011848286 0.0003805444 -0.0002944786 -0.0003388596 -0.0001399599 0.0001525197 -0.0004863006 0.0000876833 0.0002651257 -0.0020182669 -0.0026766118 0.0014274382 -0.0000021053 -0.0027335612 -0.0011014344 -0.0029394456 -0.0128129693 -0.0048130758 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0006403200 -0.0099778265 0.0062806531 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00528 MAX= 0.01728 Cartesian Forces: Max 0.052768185 RMS 0.014968065 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 80.0477833278 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F NBF= 24 NBsUse= 24 1.00D-04 NBFU= 24 Initial guess read from the read-write file. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=880279. SCF Done: E(RAM1) = 0.161294528910 A.U. after 12 cycles Convg = 0.7341D-08 -V/T = 1.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.131466864 RMS 0.039579048 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.161294528910 ONIOM: gridpoint 2 method: high system: model energy: -155.942315381263 ONIOM: gridpoint 3 method: low system: real energy: 0.132227629584 ONIOM: extrapolated energy = -155.971382280589 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1125) and UGrDif(L=0.3485) is 136.56 degs Angle of Force (L=0.1132) and UGrDif(L=0.3485) is 21.52 degs Angle of Force (L=0.1132) and DerCp (L=0.1125) is 158.02 degs Conical Intersection: SCoef= 0.00353541 EDif= -0.00061609 (' Scaled Projected Gradient of iVec State. ') -0.0008820553 0.0000299958 -0.0007593890 0.0002083574 0.0001825411 0.0003083269 0.0009355863 -0.0003224987 0.0001500632 0.0002511049 0.0001165418 0.0002897107 -0.0001366898 -0.0000595807 -0.0000137387 0.0002615011 0.0001760000 -0.0001249247 -0.0001962786 -0.0000245406 -0.0000360228 -0.0001265327 0.0000194808 0.0000164456 -0.0003333619 -0.0000293793 0.0001456032 0.0002355299 -0.0004064620 -0.0001474707 -0.0001151621 -0.0008796210 0.0000200716 0.0000766303 0.0004001129 0.0000817078 0.0003143731 0.0004647523 0.0000143742 0.0000717678 0.0004128302 0.0000997097 -0.0007731237 -0.0010082298 0.0003348466 0.0000900436 0.0003822384 -0.0000341296 -0.0001410441 0.0001399792 -0.0002061934 0.0002593538 0.0004058394 -0.0001389908 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000882055 -0.000029996 0.000759389 2 6 -0.000208357 -0.000182541 -0.000308327 3 6 -0.000935586 0.000322499 -0.000150063 4 6 -0.000251105 -0.000116542 -0.000289711 5 1 0.000136690 0.000059581 0.000013739 6 1 -0.000261501 -0.000176000 0.000124925 7 1 0.000196279 0.000024541 0.000036023 8 1 0.000126533 -0.000019481 -0.000016446 9 1 0.000333362 0.000029379 -0.000145603 10 1 -0.000235530 0.000406462 0.000147471 11 6 0.000115162 0.000879621 -0.000020072 12 1 -0.000076630 -0.000400113 -0.000081708 13 1 -0.000314373 -0.000464752 -0.000014374 14 1 -0.000071768 -0.000412830 -0.000099710 15 6 0.000773124 0.001008230 -0.000334847 16 1 -0.000090044 -0.000382238 0.000034130 17 1 0.000141044 -0.000139979 0.000206193 18 1 -0.000259354 -0.000405839 0.000138991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008230 RMS 0.000358380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000514024 RMS 0.000244814 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 Eigenvalues --- 0.00215 0.00242 0.00767 0.01156 0.01395 Eigenvalues --- 0.01595 0.01647 0.01853 0.01939 0.02281 Eigenvalues --- 0.02945 0.04047 0.05987 0.06784 0.06966 Eigenvalues --- 0.07166 0.07736 0.12571 0.12755 0.13258 Eigenvalues --- 0.14488 0.15056 0.15354 0.15504 0.15986 Eigenvalues --- 0.16003 0.16007 0.16024 0.16479 0.17783 Eigenvalues --- 0.20199 0.22427 0.27378 0.30119 0.33251 Eigenvalues --- 0.34235 0.34934 0.35257 0.36354 0.36572 Eigenvalues --- 0.37136 0.37215 0.37229 0.37238 0.37874 Eigenvalues --- 0.38700 0.46259 0.572351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 69.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00959523 RMS(Int)= 0.00007136 Iteration 2 RMS(Cart)= 0.00007433 RMS(Int)= 0.00000535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72746 0.00050 0.00000 0.00096 0.00097 2.72843 R2 4.13110 0.00051 0.00000 0.00198 0.00197 4.13306 R3 4.12836 -0.00043 0.00000 -0.00169 -0.00168 4.12668 R4 2.02789 -0.00004 0.00000 0.00026 0.00026 2.02814 R5 2.02709 0.00014 0.00000 0.00098 0.00098 2.02806 R6 5.13232 -0.00038 0.00000 -0.00246 -0.00247 5.12985 R7 4.16856 -0.00018 0.00000 0.00120 0.00120 4.16976 R8 2.02985 0.00001 0.00000 0.00005 0.00005 2.02990 R9 2.03023 0.00017 0.00000 0.00015 0.00015 2.03038 R10 4.67356 -0.00004 0.00000 0.00331 0.00331 4.67687 R11 5.39707 0.00021 0.00000 0.03897 0.03897 5.43603 R12 2.76032 -0.00018 0.00000 -0.00172 -0.00172 2.75860 R13 5.18511 -0.00015 0.00000 0.00002 0.00002 5.18513 R14 5.24592 -0.00041 0.00000 0.00001 0.00000 5.24591 R15 2.03092 0.00009 0.00000 0.00035 0.00035 2.03127 R16 2.76235 -0.00013 0.00000 0.00168 0.00168 2.76404 R17 4.69016 0.00012 0.00000 0.00035 0.00036 4.69053 R18 4.68036 0.00016 0.00000 0.00271 0.00271 4.68307 R19 2.03546 -0.00012 0.00000 -0.00099 -0.00099 2.03447 R20 2.75734 -0.00037 0.00000 0.00165 0.00166 2.75900 R21 5.30618 -0.00035 0.00000 -0.01482 -0.01482 5.29136 R22 5.20105 0.00022 0.00000 0.01573 0.01575 5.21679 R23 2.11362 -0.00005 0.00000 -0.00153 -0.00153 2.11209 R24 2.12276 -0.00041 0.00000 -0.00292 -0.00292 2.11984 R25 2.11842 -0.00024 0.00000 -0.00222 -0.00222 2.11620 R26 2.11303 0.00007 0.00000 -0.00116 -0.00116 2.11188 R27 2.11604 -0.00015 0.00000 -0.00198 -0.00198 2.11406 R28 2.12270 -0.00036 0.00000 -0.00259 -0.00259 2.12010 A1 2.08358 -0.00007 0.00000 0.00019 0.00019 2.08377 A2 2.08192 -0.00003 0.00000 -0.00050 -0.00050 2.08141 A3 1.99312 0.00000 0.00000 -0.00103 -0.00103 1.99210 A4 2.08239 -0.00007 0.00000 -0.00037 -0.00037 2.08202 A5 2.07965 0.00010 0.00000 0.00060 0.00060 2.08025 A6 2.04553 0.00000 0.00000 0.00033 0.00033 2.04586 A7 2.04774 0.00012 0.00000 -0.00026 -0.00028 2.04747 A8 2.11596 -0.00013 0.00000 -0.00018 -0.00018 2.11577 A9 2.01130 -0.00010 0.00000 -0.00292 -0.00293 2.00837 A10 2.04036 0.00043 0.00000 0.00403 0.00403 2.04439 A11 2.10558 -0.00017 0.00000 -0.00012 -0.00013 2.10545 A12 2.05179 -0.00030 0.00000 -0.00098 -0.00099 2.05080 A13 1.94281 -0.00045 0.00000 -0.00406 -0.00407 1.93874 A14 1.92720 -0.00037 0.00000 -0.00301 -0.00302 1.92418 A15 1.95576 -0.00031 0.00000 -0.00285 -0.00285 1.95291 A16 1.88343 0.00038 0.00000 0.00280 0.00279 1.88622 A17 1.88145 0.00040 0.00000 0.00323 0.00323 1.88467 A18 1.87003 0.00043 0.00000 0.00453 0.00453 1.87456 A19 1.95194 -0.00043 0.00000 -0.00411 -0.00411 1.94783 A20 1.95817 -0.00031 0.00000 -0.00275 -0.00275 1.95542 A21 1.89250 -0.00033 0.00000 -0.00273 -0.00273 1.88977 A22 1.88289 0.00042 0.00000 0.00347 0.00347 1.88636 A23 1.89611 0.00031 0.00000 0.00225 0.00225 1.89836 A24 1.88008 0.00038 0.00000 0.00435 0.00434 1.88443 D1 -2.64659 0.00005 0.00000 -0.00379 -0.00379 -2.65039 D2 0.07594 0.00012 0.00000 -0.00222 -0.00221 0.07373 D3 -0.05011 -0.00015 0.00000 -0.00680 -0.00680 -0.05691 D4 2.67243 -0.00007 0.00000 -0.00523 -0.00522 2.66721 D5 0.01767 -0.00006 0.00000 -0.00537 -0.00538 0.01230 D6 2.71652 -0.00024 0.00000 0.00159 0.00159 2.71810 D7 -2.61796 0.00021 0.00000 0.00277 0.00276 -2.61520 D8 0.08088 0.00003 0.00000 0.00973 0.00973 0.09061 D9 -3.00379 -0.00010 0.00000 0.01463 0.01464 -2.98915 D10 -0.88525 -0.00008 0.00000 0.01419 0.01420 -0.87105 D11 1.18904 0.00000 0.00000 0.01614 0.01614 1.20518 D12 0.63390 0.00010 0.00000 0.02191 0.02191 0.65581 D13 2.75244 0.00012 0.00000 0.02147 0.02147 2.77391 D14 -1.45645 0.00020 0.00000 0.02342 0.02341 -1.43304 D15 3.07647 0.00003 0.00000 0.00146 0.00147 3.07794 D16 -1.11514 -0.00003 0.00000 0.00033 0.00033 -1.11481 D17 0.96802 0.00005 0.00000 0.00215 0.00216 0.97017 D18 -0.51067 0.00002 0.00000 0.00969 0.00968 -0.50099 D19 1.58090 -0.00004 0.00000 0.00855 0.00855 1.58945 D20 -2.61913 0.00004 0.00000 0.01038 0.01037 -2.60875 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.040817 0.001800 NO RMS Displacement 0.009601 0.001200 NO Predicted change in Energy=-2.493713D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184718 -0.067374 0.648303 2 6 0 -0.272655 -0.049477 -0.721044 3 6 0 1.930496 0.058234 -0.663179 4 6 0 2.360707 0.096733 0.731246 5 1 0 0.040615 0.800420 1.263141 6 1 0 0.183221 -0.994004 1.189711 7 1 0 -0.556973 -0.971963 -1.192255 8 1 0 -0.688340 0.856146 -1.122864 9 1 0 2.012861 -0.881232 -1.178962 10 1 0 2.744735 -0.816791 1.152028 11 6 0 2.784607 1.352000 1.344606 12 1 0 3.016387 1.211498 2.428915 13 1 0 3.708010 1.738925 0.838652 14 1 0 1.998518 2.144959 1.258999 15 6 0 2.016539 1.243264 -1.516227 16 1 0 1.504547 1.082603 -2.496528 17 1 0 1.562996 2.143517 -1.031090 18 1 0 3.100372 1.461770 -1.706606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443822 0.000000 3 C 2.187122 2.206542 0.000000 4 C 2.183745 3.010834 1.459789 0.000000 5 H 1.073246 2.181159 2.798786 2.482120 0.000000 6 H 1.073205 2.179665 2.755608 2.478174 1.801579 7 H 2.180835 1.074177 2.743853 3.654426 3.086653 8 H 2.179942 1.074432 2.776018 3.648440 2.495496 9 H 2.709865 2.474892 1.074900 2.174007 3.561120 10 H 2.714600 3.633430 2.173391 1.076597 3.152774 11 C 3.042841 3.946885 2.536639 1.459998 2.800066 12 H 3.581123 4.725474 3.474223 2.134174 3.222303 13 H 3.963904 4.634299 2.870501 2.126865 3.809300 14 H 2.925275 3.727512 2.837925 2.145911 2.375118 15 C 3.123864 2.746617 1.462666 2.546394 3.438790 16 H 3.599216 2.755430 2.142880 3.481878 4.044482 17 H 3.099686 2.876624 2.149145 2.816291 3.063503 18 H 4.047828 3.825247 2.104106 2.890251 4.314962 6 7 8 9 10 6 H 0.000000 7 H 2.494421 0.000000 8 H 3.087179 1.834136 0.000000 9 H 2.995148 2.571470 3.212182 0.000000 10 H 2.567913 4.052286 4.445205 2.444035 0.000000 11 C 3.506414 4.796105 4.289013 3.457066 2.177689 12 H 3.798250 5.536180 5.144551 4.289914 2.412094 13 H 4.473956 5.446428 4.894357 3.716116 2.749143 14 H 3.626733 4.717455 3.814906 3.886089 3.056182 15 C 3.960874 3.411033 2.760609 2.151103 3.448722 16 H 4.432443 3.189394 2.597496 2.418886 4.296245 17 H 4.084088 3.771798 2.595045 3.061593 3.863410 18 H 4.788449 4.423097 3.880963 2.636427 3.672888 11 12 13 14 15 11 C 0.000000 12 H 1.117672 0.000000 13 H 1.121772 1.812583 0.000000 14 H 1.119844 1.810003 1.806632 0.000000 15 C 2.964139 4.069995 2.941464 2.918092 0.000000 16 H 4.057762 5.153859 4.050856 3.934029 1.117558 17 H 2.786174 3.866865 2.874146 2.331135 1.118711 18 H 3.069470 4.143938 2.631421 3.236610 1.121911 16 17 18 16 H 0.000000 17 H 1.810100 0.000000 18 H 1.820550 1.812353 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4556431 2.9274058 2.1458644 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.7152723117 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884035. SCF Done: E(RAM1) = 0.132194565792 A.U. after 13 cycles Convg = 0.4356D-08 -V/T = 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.115055500 RMS 0.036832038 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1059512163 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.387D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000001 CU -0.000010 UV -0.000002 TOTAL -155.942411 ITN= 1 MaxIt=128 E= -155.9423968799 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9424027969 DE=-5.92D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9423996756 DE= 3.12D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9423967648 DE= 2.91D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9423952855 DE= 1.48D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9423942878 DE= 9.98D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9423937732 DE= 5.15D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9423934565 DE= 3.17D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9423932866 DE= 1.70D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt=128 E= -155.9423931864 DE= 1.00D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt=128 E= -155.9423931312 DE= 5.52D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt=128 E= -155.9423930993 DE= 3.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt=128 E= -155.9423930816 DE= 1.78D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt=128 E= -155.9423930714 DE= 1.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt=128 E= -155.9423930658 DE= 5.66D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.190828D+01 2 -0.241338D-03 0.179032D+01 3 -0.183987D-01 -0.808351D-01 0.112480D+00 4 0.236854D+00 -0.967234D-03 -0.629726D-02 0.188926D+00 Density Matrix for State 1 1 2 3 4 1 0.186373D+01 2 0.241279D-03 0.100080D+01 3 0.183987D-01 0.808352D-01 0.999102D+00 4 -0.236854D+00 0.967106D-03 0.629718D-02 0.136373D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188600D+01 2 -0.294192D-07 0.139556D+01 3 -0.303465D-07 0.293031D-07 0.555791D+00 4 0.301771D-07 -0.639485D-07 -0.415424D-07 0.162650D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0007998 Derivative Coupling 0.0877210509 0.0045301304 0.0774236313 0.0496564995 0.0051323441 -0.0582680362 -0.0842191800 -0.0025375712 -0.0752528615 -0.0527545190 -0.0037683404 0.0557827052 -0.0132965404 -0.0034026150 0.0037292611 -0.0130769537 0.0008493547 0.0037731363 -0.0039485674 0.0005633667 0.0019315653 -0.0033084248 -0.0012177338 0.0016252133 0.0116251277 0.0016358169 -0.0033799836 0.0048258649 0.0012067901 -0.0021766436 0.0026469332 -0.0006293459 -0.0012823399 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0141287091 -0.0023621967 -0.0039056476 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference -0.0584029571 -0.0058885816 0.0684881046 0.0114256027 0.0000936199 0.0222845405 0.0610308017 0.0066284722 -0.0713184196 -0.0137446890 -0.0002306755 -0.0198826364 -0.0086210614 0.0014840853 0.0000902364 -0.0073749967 -0.0027035530 -0.0002517199 0.0035925048 0.0011344321 -0.0034450134 0.0038273468 -0.0002370998 -0.0035646859 0.0058644088 -0.0023041270 0.0002459842 -0.0041412654 0.0007331556 0.0036597656 -0.0034582037 -0.0006971751 0.0035283533 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0100025086 0.0019874471 0.0001654908 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State 0.0766765875 0.0055544592 -0.0361196091 0.0025049988 0.0002775763 -0.0369430261 -0.0786586250 0.0071215962 0.0195005100 0.0033337103 0.0147522712 0.0519617592 0.0030933254 -0.0023739702 0.0012777475 0.0023861263 0.0025714483 0.0014360171 -0.0045835037 -0.0009033307 0.0035961900 -0.0047487550 -0.0000916549 0.0036426072 -0.0024490989 -0.0002241258 -0.0001358665 0.0049373504 -0.0024805091 -0.0046652468 0.0009066553 -0.0120098071 -0.0078841444 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0033987712 -0.0121939535 0.0043330619 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.0182736304 -0.0003341224 0.0323684954 0.0139306014 0.0003711962 -0.0146584856 -0.0176278234 0.0137500684 -0.0518179096 -0.0104109788 0.0145215957 0.0320791228 -0.0055277360 -0.0008898848 0.0013679839 -0.0049888704 -0.0001321047 0.0011842971 -0.0009909988 0.0002311013 0.0001511766 -0.0009214081 -0.0003287547 0.0000779213 0.0034153098 -0.0025282528 0.0001101177 0.0007960850 -0.0017473535 -0.0010054812 -0.0025515485 -0.0127069822 -0.0043557911 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0066037374 -0.0102065065 0.0044985526 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos=-0.016 and it is: 1.587 rad or : 90.91 degrees. The length**2 of DerCp is:0.0391 and GrDif is:0.0186 But the length of DerCp is:0.1977 and GrDif is:0.1364 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1977) and UGrDif(L=0.1364) is 90.91 degs Angle of Force (L=0.0822) and UGrDif(L=0.1364) is 72.68 degs Angle of Force (L=0.0822) and DerCp (L=0.1977) is 33.29 degs Projected Gradient of iVec State. -0.0014461995 -0.0008135935 -0.0075561807 -0.0055782293 -0.0014411903 0.0015375347 0.0003743659 0.0133939149 -0.0121213760 0.0106163366 0.0158826919 0.0163016236 0.0007395633 0.0000216092 0.0000469017 0.0009678643 0.0000780806 -0.0000879744 -0.0002841398 -0.0001787426 0.0001220089 -0.0004824707 0.0001415788 0.0001783391 -0.0017503093 -0.0026680357 0.0012459766 -0.0001146195 -0.0023069246 -0.0009308971 -0.0028284115 -0.0123560983 -0.0045692982 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002137504 -0.0097532905 0.0058333418 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00506 MAX= 0.01630 Cartesian Forces: Max 0.051817910 RMS 0.011191390 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 80.0415778986 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F NBF= 24 NBsUse= 24 1.00D-04 NBFU= 24 Initial guess read from the read-write file. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=880279. SCF Done: E(RAM1) = 0.161231229878 A.U. after 12 cycles Convg = 0.7223D-08 -V/T = 1.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.130729089 RMS 0.039550210 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.161231229878 ONIOM: gridpoint 2 method: high system: model energy: -155.942393062601 ONIOM: gridpoint 3 method: low system: real energy: 0.132194565792 ONIOM: extrapolated energy = -155.971429726687 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1960) and UGrDif(L=0.1374) is 90.64 degs Angle of Force (L=0.0605) and UGrDif(L=0.1374) is 76.84 degs Angle of Force (L=0.0605) and DerCp (L=0.1960) is 13.95 degs Conical Intersection: SCoef= 0.01164584 EDif= -0.00079984 (' Scaled Projected Gradient of iVec State. ') -0.0007557637 0.0003379819 0.0008240981 0.0003103016 0.0000113478 0.0001173513 0.0007904563 0.0001323484 -0.0006683051 -0.0001248291 -0.0008029382 -0.0003735770 -0.0003315404 -0.0000463281 0.0001500057 -0.0001189428 -0.0001433263 0.0001033937 -0.0001230679 -0.0000516061 -0.0000940792 -0.0001359724 0.0000524742 -0.0000978166 0.0000761689 -0.0000112088 -0.0000484382 0.0001156952 0.0000462862 0.0000666558 0.0003767175 0.0010046730 0.0005178196 -0.0001062043 0.0000216691 -0.0004787958 -0.0003548968 -0.0001990178 0.0001973631 0.0002498701 -0.0003507030 -0.0000165086 0.0003072230 0.0005413080 -0.0006468681 0.0002103288 0.0000194700 0.0004649920 -0.0000043895 -0.0005316302 -0.0001111317 -0.0003811544 -0.0000307999 0.0000938410 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000755764 -0.000337982 -0.000824098 2 6 -0.000310302 -0.000011348 -0.000117351 3 6 -0.000790456 -0.000132348 0.000668305 4 6 0.000124829 0.000802938 0.000373577 5 1 0.000331540 0.000046328 -0.000150006 6 1 0.000118943 0.000143326 -0.000103394 7 1 0.000123068 0.000051606 0.000094079 8 1 0.000135972 -0.000052474 0.000097817 9 1 -0.000076169 0.000011209 0.000048438 10 1 -0.000115695 -0.000046286 -0.000066656 11 6 -0.000376717 -0.001004673 -0.000517820 12 1 0.000106204 -0.000021669 0.000478796 13 1 0.000354897 0.000199018 -0.000197363 14 1 -0.000249870 0.000350703 0.000016509 15 6 -0.000307223 -0.000541308 0.000646868 16 1 -0.000210329 -0.000019470 -0.000464992 17 1 0.000004389 0.000531630 0.000111132 18 1 0.000381154 0.000030800 -0.000093841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004673 RMS 0.000365061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001268390 RMS 0.000240994 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 Eigenvalues --- 0.00159 0.00230 0.00785 0.01057 0.01380 Eigenvalues --- 0.01559 0.01615 0.01842 0.01923 0.02309 Eigenvalues --- 0.02918 0.04126 0.05965 0.06819 0.06974 Eigenvalues --- 0.07170 0.07542 0.12449 0.12740 0.14052 Eigenvalues --- 0.14623 0.15301 0.15468 0.15850 0.16001 Eigenvalues --- 0.16003 0.16013 0.16097 0.16569 0.19939 Eigenvalues --- 0.20946 0.22940 0.27391 0.30569 0.33176 Eigenvalues --- 0.34227 0.34925 0.35225 0.36254 0.37131 Eigenvalues --- 0.37142 0.37219 0.37229 0.37250 0.38510 Eigenvalues --- 0.41103 0.48951 0.596171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 78.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01107245 RMS(Int)= 0.00009957 Iteration 2 RMS(Cart)= 0.00010213 RMS(Int)= 0.00000512 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72843 -0.00017 0.00000 0.00081 0.00082 2.72925 R2 4.13306 -0.00127 0.00000 -0.00971 -0.00973 4.12334 R3 4.12668 0.00020 0.00000 -0.00188 -0.00189 4.12479 R4 2.02814 0.00016 0.00000 0.00021 0.00021 2.02835 R5 2.02806 -0.00013 0.00000 0.00003 0.00003 2.02810 R6 5.12985 0.00002 0.00000 -0.00523 -0.00522 5.12463 R7 4.16976 0.00007 0.00000 -0.00126 -0.00127 4.16849 R8 2.02990 -0.00015 0.00000 -0.00001 -0.00001 2.02989 R9 2.03038 -0.00026 0.00000 -0.00021 -0.00020 2.03018 R10 4.67687 -0.00021 0.00000 0.00070 0.00072 4.67759 R11 5.43603 0.00012 0.00000 0.02770 0.02771 5.46374 R12 2.75860 -0.00003 0.00000 -0.00020 -0.00020 2.75840 R13 5.18513 0.00005 0.00000 -0.00363 -0.00363 5.18150 R14 5.24591 0.00024 0.00000 0.00399 0.00398 5.24989 R15 2.03127 0.00005 0.00000 0.00013 0.00012 2.03138 R16 2.76404 -0.00017 0.00000 0.00067 0.00066 2.76470 R17 4.69053 -0.00051 0.00000 -0.01018 -0.01018 4.68034 R18 4.68307 -0.00009 0.00000 0.00175 0.00176 4.68483 R19 2.03447 -0.00004 0.00000 -0.00024 -0.00024 2.03423 R20 2.75900 -0.00061 0.00000 -0.00061 -0.00061 2.75838 R21 5.29136 0.00013 0.00000 -0.00662 -0.00662 5.28474 R22 5.21679 -0.00017 0.00000 0.00520 0.00521 5.22200 R23 2.11209 0.00049 0.00000 0.00003 0.00003 2.11212 R24 2.11984 0.00045 0.00000 -0.00063 -0.00063 2.11921 R25 2.11620 0.00042 0.00000 -0.00041 -0.00041 2.11578 R26 2.11188 0.00051 0.00000 0.00024 0.00024 2.11212 R27 2.11406 0.00044 0.00000 -0.00032 -0.00032 2.11374 R28 2.12010 0.00039 0.00000 -0.00061 -0.00061 2.11949 A1 2.08377 -0.00018 0.00000 -0.00077 -0.00077 2.08300 A2 2.08141 0.00008 0.00000 0.00053 0.00053 2.08195 A3 1.99210 0.00011 0.00000 0.00002 0.00002 1.99212 A4 2.08202 -0.00004 0.00000 -0.00017 -0.00017 2.08185 A5 2.08025 -0.00007 0.00000 0.00001 0.00001 2.08026 A6 2.04586 0.00015 0.00000 0.00054 0.00054 2.04640 A7 2.04747 0.00002 0.00000 -0.00005 -0.00005 2.04741 A8 2.11577 -0.00013 0.00000 -0.00036 -0.00035 2.11542 A9 2.00837 0.00008 0.00000 -0.00115 -0.00115 2.00722 A10 2.04439 -0.00016 0.00000 0.00117 0.00117 2.04556 A11 2.10545 0.00010 0.00000 0.00047 0.00047 2.10591 A12 2.05080 0.00010 0.00000 -0.00006 -0.00006 2.05074 A13 1.93874 0.00003 0.00000 -0.00143 -0.00143 1.93731 A14 1.92418 0.00003 0.00000 -0.00092 -0.00092 1.92326 A15 1.95291 0.00010 0.00000 -0.00077 -0.00077 1.95213 A16 1.88622 -0.00003 0.00000 0.00096 0.00096 1.88718 A17 1.88467 -0.00007 0.00000 0.00082 0.00082 1.88550 A18 1.87456 -0.00007 0.00000 0.00153 0.00153 1.87609 A19 1.94783 0.00007 0.00000 -0.00115 -0.00115 1.94668 A20 1.95542 0.00019 0.00000 0.00000 0.00000 1.95542 A21 1.88977 -0.00010 0.00000 -0.00173 -0.00173 1.88804 A22 1.88636 -0.00007 0.00000 0.00131 0.00131 1.88766 A23 1.89836 -0.00004 0.00000 0.00028 0.00027 1.89863 A24 1.88443 -0.00006 0.00000 0.00139 0.00139 1.88582 D1 -2.65039 -0.00011 0.00000 -0.00218 -0.00218 -2.65256 D2 0.07373 0.00002 0.00000 -0.00103 -0.00104 0.07269 D3 -0.05691 -0.00005 0.00000 -0.00260 -0.00259 -0.05950 D4 2.66721 0.00008 0.00000 -0.00145 -0.00145 2.66576 D5 0.01230 -0.00006 0.00000 -0.00155 -0.00155 0.01075 D6 2.71810 0.00005 0.00000 0.00239 0.00240 2.72050 D7 -2.61520 -0.00002 0.00000 0.00212 0.00211 -2.61309 D8 0.09061 0.00009 0.00000 0.00606 0.00605 0.09666 D9 -2.98915 -0.00005 0.00000 0.01922 0.01923 -2.96992 D10 -0.87105 0.00005 0.00000 0.02009 0.02010 -0.85096 D11 1.20518 0.00003 0.00000 0.02069 0.02070 1.22588 D12 0.65581 0.00001 0.00000 0.02252 0.02251 0.67832 D13 2.77391 0.00011 0.00000 0.02338 0.02338 2.79729 D14 -1.43304 0.00009 0.00000 0.02398 0.02398 -1.40906 D15 3.07794 -0.00001 0.00000 0.00433 0.00433 3.08227 D16 -1.11481 -0.00001 0.00000 0.00400 0.00400 -1.11081 D17 0.97017 -0.00002 0.00000 0.00481 0.00481 0.97498 D18 -0.50099 0.00004 0.00000 0.00858 0.00859 -0.49240 D19 1.58945 0.00004 0.00000 0.00826 0.00826 1.59771 D20 -2.60875 0.00003 0.00000 0.00906 0.00906 -2.59969 Item Value Threshold Converged? Maximum Force 0.001268 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.043691 0.001800 NO RMS Displacement 0.011076 0.001200 NO Predicted change in Energy=-1.282274D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186794 -0.072397 0.645705 2 6 0 -0.272642 -0.045838 -0.723269 3 6 0 1.929879 0.058077 -0.660300 4 6 0 2.360979 0.099553 0.733653 5 1 0 0.043286 0.792017 1.265620 6 1 0 0.185792 -1.002087 1.181877 7 1 0 -0.555779 -0.965657 -1.200355 8 1 0 -0.689624 0.861962 -1.118489 9 1 0 2.012910 -0.882312 -1.174421 10 1 0 2.745037 -0.812481 1.157300 11 6 0 2.781156 1.356304 1.345759 12 1 0 3.018052 1.214791 2.428847 13 1 0 3.700281 1.747060 0.835721 14 1 0 1.990167 2.144486 1.264118 15 6 0 2.018513 1.240980 -1.516629 16 1 0 1.488289 1.084908 -2.488083 17 1 0 1.586117 2.148084 -1.025371 18 1 0 3.102157 1.441780 -1.724840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444256 0.000000 3 C 2.181976 2.205870 0.000000 4 C 2.182747 3.013257 1.459682 0.000000 5 H 1.073359 2.181167 2.794113 2.476731 0.000000 6 H 1.073222 2.180402 2.749437 2.479103 1.801702 7 H 2.181116 1.074172 2.741931 3.658215 3.086961 8 H 2.180255 1.074325 2.778123 3.649367 2.495200 9 H 2.702503 2.475272 1.074962 2.173926 3.554798 10 H 2.711838 3.637399 2.173942 1.076468 3.144139 11 C 3.043350 3.946209 2.536601 1.459674 2.796565 12 H 3.585034 4.727969 3.473462 2.132882 3.221967 13 H 3.961202 4.629153 2.867939 2.125660 3.804016 14 H 2.923894 3.723914 2.839036 2.144912 2.370553 15 C 3.123434 2.744943 1.463016 2.546352 3.441511 16 H 3.585230 2.737524 2.142469 3.480244 4.032878 17 H 3.111451 2.891287 2.149320 2.809102 3.076992 18 H 4.051118 3.821704 2.102882 2.897430 4.326862 6 7 8 9 10 6 H 0.000000 7 H 2.495253 0.000000 8 H 3.087509 1.834341 0.000000 9 H 2.984099 2.570172 3.217034 0.000000 10 H 2.566377 4.059236 4.447457 2.444956 0.000000 11 C 3.510667 4.796805 4.285232 3.457298 2.177258 12 H 3.806728 5.540553 5.143437 4.288553 2.408568 13 H 4.475407 5.442288 4.886063 3.715036 2.750847 14 H 3.628147 4.714707 3.808276 3.886964 3.053668 15 C 3.958806 3.405328 2.763363 2.150699 3.448831 16 H 4.418219 3.168797 2.582402 2.422992 4.297479 17 H 4.093461 3.783348 2.615679 3.063929 3.856435 18 H 4.788180 4.410366 3.883485 2.625037 3.676405 11 12 13 14 15 11 C 0.000000 12 H 1.117687 0.000000 13 H 1.121436 1.812952 0.000000 14 H 1.119624 1.810379 1.807197 0.000000 15 C 2.964488 4.070202 2.935646 2.923984 0.000000 16 H 4.055060 5.151043 4.047102 3.931107 1.117685 17 H 2.770792 3.853971 2.845026 2.324872 1.118543 18 H 3.088515 4.160734 2.647154 3.265606 1.121587 16 17 18 16 H 0.000000 17 H 1.810923 0.000000 18 H 1.820568 1.812870 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4588342 2.9276817 2.1464785 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.7344459793 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884035. SCF Done: E(RAM1) = 0.132460057565 A.U. after 13 cycles Convg = 0.3461D-08 -V/T = 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.114897099 RMS 0.036782565 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1353016263 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.423D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000001 CU -0.000017 UV -0.000002 TOTAL -155.942166 ITN= 1 MaxIt=128 E= -155.9421455523 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9422325324 DE=-8.70D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9422374156 DE=-4.88D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9422403871 DE=-2.97D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9422412412 DE=-8.54D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9422417471 DE=-5.06D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9422420179 DE=-2.71D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9422421802 DE=-1.62D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9422422774 DE=-9.71D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt=128 E= -155.9422423361 DE=-5.87D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt=128 E= -155.9422423716 DE=-3.55D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt=128 E= -155.9422423931 DE=-2.15D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt=128 E= -155.9422424061 DE=-1.30D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt=128 E= -155.9422424140 DE=-7.84D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.186350D+01 2 -0.473650D-02 0.103240D+01 3 0.167342D-01 -0.540464D+00 0.965039D+00 4 -0.215013D+00 -0.925320D-02 0.590393D-02 0.139055D+00 Density Matrix for State 1 1 2 3 4 1 0.190887D+01 2 0.473645D-02 0.175835D+01 3 -0.167342D-01 0.540464D+00 0.145228D+00 4 0.215014D+00 0.925309D-02 -0.590402D-02 0.187544D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188619D+01 2 -0.238498D-07 0.139538D+01 3 -0.231573D-07 0.359393D-07 0.555134D+00 4 0.218109D-07 -0.529257D-07 -0.428305D-07 0.163299D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0003406 Derivative Coupling 0.0915212007 0.0053642745 0.0535275581 0.0415510040 0.0047963141 -0.0567431561 -0.0889917998 -0.0036503351 -0.0510095462 -0.0437715202 -0.0034935654 0.0540051457 -0.0099636806 -0.0033982185 0.0033050910 -0.0099656217 0.0013299736 0.0034474868 -0.0043000478 0.0002211949 0.0024996722 -0.0037650761 -0.0010417487 0.0022287895 0.0089759888 0.0019478789 -0.0030439166 0.0052835194 0.0009091284 -0.0027970655 0.0030292808 -0.0003929823 -0.0018872829 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0103967525 -0.0025919144 -0.0035327762 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference -0.0262597547 0.0017395898 -0.1316916867 -0.0551713755 -0.0049142020 0.0325117471 0.0208797657 -0.0041127958 0.1323144542 0.0600561699 0.0037187579 -0.0324708876 0.0197658160 0.0017542477 -0.0035040558 0.0183214790 0.0016536450 -0.0031850971 0.0003851774 -0.0015203741 0.0012949513 -0.0004598819 0.0012785335 0.0017304214 -0.0155430472 0.0005953550 0.0027986702 -0.0007491891 -0.0017523264 -0.0012457643 0.0007418911 0.0011648383 -0.0020010036 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0219670506 0.0003947311 0.0034482509 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State 0.0612116121 0.0013721165 0.0638427418 0.0356597396 0.0031989481 -0.0424389406 -0.0591503356 0.0121325096 -0.0817913259 -0.0336092174 0.0130270859 0.0582774435 -0.0109209527 -0.0023705782 0.0030942480 -0.0104960096 0.0004019834 0.0029704148 -0.0029664535 0.0003753888 0.0012420713 -0.0026347970 -0.0009307664 0.0010459568 0.0082681472 -0.0016531519 -0.0014950202 0.0032373779 -0.0011525459 -0.0021617520 -0.0011805425 -0.0131288451 -0.0051570022 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0125814315 -0.0112721446 0.0025711648 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.0349518573 0.0031117063 -0.0678489449 -0.0195116359 -0.0017152540 -0.0099271935 -0.0382705699 0.0080197138 0.0505231283 0.0264469525 0.0167458437 0.0258065559 0.0088448633 -0.0006163305 -0.0004098078 0.0078254694 0.0020556284 -0.0002146823 -0.0025812760 -0.0011449853 0.0025370226 -0.0030946789 0.0003477670 0.0027763781 -0.0072749000 -0.0010577969 0.0013036500 0.0024881888 -0.0029048723 -0.0034075163 -0.0004386514 -0.0119640067 -0.0071580058 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0093856191 -0.0108774135 0.0060194157 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos=-0.709 and it is: 2.359 rad or :135.18 degrees. The length**2 of DerCp is:0.0322 and GrDif is:0.0463 But the length of DerCp is:0.1794 and GrDif is:0.2152 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1794) and UGrDif(L=0.2152) is 135.18 degs Angle of Force (L=0.1129) and UGrDif(L=0.2152) is 48.39 degs Angle of Force (L=0.1129) and DerCp (L=0.1794) is 89.86 degs Projected Gradient of iVec State. -0.0014741482 -0.0013273577 -0.0074029616 -0.0056568077 -0.0011379636 0.0012512210 0.0004193684 0.0130987493 -0.0118703793 0.0104909589 0.0162274470 0.0162412374 0.0009295124 0.0001886094 0.0000707285 0.0009262540 0.0000960711 -0.0000436719 -0.0002734872 -0.0002092170 0.0001281352 -0.0005138340 0.0000739796 0.0002239060 -0.0017347384 -0.0026441856 0.0011621962 -0.0001535248 -0.0022186149 -0.0008548661 -0.0027764620 -0.0125469213 -0.0046201685 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001830913 -0.0096005962 0.0057146231 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00504 MAX= 0.01624 Cartesian Forces: Max 0.067848945 RMS 0.015359681 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 80.0535106571 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F NBF= 24 NBsUse= 24 1.00D-04 NBFU= 24 Initial guess read from the read-write file. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=880279. SCF Done: E(RAM1) = 0.161469878945 A.U. after 12 cycles Convg = 0.3814D-08 -V/T = 1.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.130173537 RMS 0.039481869 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.161469878945 ONIOM: gridpoint 2 method: high system: model energy: -155.942242418691 ONIOM: gridpoint 3 method: low system: real energy: 0.132460057565 ONIOM: extrapolated energy = -155.971252240071 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1777) and UGrDif(L=0.2149) is 134.64 degs Angle of Force (L=0.1205) and UGrDif(L=0.2149) is 41.38 degs Angle of Force (L=0.1205) and DerCp (L=0.1777) is 93.27 degs Conical Intersection: SCoef= 0.00317027 EDif= -0.00034062 (' Scaled Projected Gradient of iVec State. ') -0.0002431468 -0.0001568407 -0.0002560177 -0.0000562078 0.0003126933 -0.0003081245 0.0001428788 -0.0001555897 0.0007244564 0.0003099667 -0.0002376255 -0.0001567719 0.0000465552 0.0001169586 0.0001608618 -0.0000081270 -0.0000856485 0.0001409380 -0.0001527237 -0.0001027963 -0.0000408570 -0.0002155040 -0.0000094692 -0.0000143049 -0.0000327118 0.0000365505 -0.0001070357 0.0001219248 0.0001454024 0.0001067706 0.0004418177 0.0011513193 0.0003258929 -0.0001431406 -0.0001404592 -0.0005033566 -0.0004902801 -0.0004245473 0.0001778706 0.0002409092 -0.0005502821 -0.0000726309 0.0003732669 0.0009532396 -0.0007700072 0.0001760225 -0.0001226639 0.0004560867 0.0000134277 -0.0005733935 -0.0000263811 -0.0005249276 -0.0001568478 0.0001626105 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243147 0.000156841 0.000256018 2 6 0.000056208 -0.000312693 0.000308125 3 6 -0.000142879 0.000155590 -0.000724456 4 6 -0.000309967 0.000237626 0.000156772 5 1 -0.000046555 -0.000116959 -0.000160862 6 1 0.000008127 0.000085648 -0.000140938 7 1 0.000152724 0.000102796 0.000040857 8 1 0.000215504 0.000009469 0.000014305 9 1 0.000032712 -0.000036551 0.000107036 10 1 -0.000121925 -0.000145402 -0.000106771 11 6 -0.000441818 -0.001151319 -0.000325893 12 1 0.000143141 0.000140459 0.000503357 13 1 0.000490280 0.000424547 -0.000177871 14 1 -0.000240909 0.000550282 0.000072631 15 6 -0.000373267 -0.000953240 0.000770007 16 1 -0.000176022 0.000122664 -0.000456087 17 1 -0.000013428 0.000573393 0.000026381 18 1 0.000524928 0.000156848 -0.000162610 ------------------------------------------------------------------- Cartesian Forces: Max 0.001151319 RMS 0.000349454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000630754 RMS 0.000206209 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 Eigenvalues --- 0.00141 0.00226 0.00751 0.00974 0.01370 Eigenvalues --- 0.01531 0.01610 0.01863 0.01913 0.02273 Eigenvalues --- 0.02914 0.04142 0.06014 0.06837 0.07009 Eigenvalues --- 0.07197 0.07493 0.12760 0.13583 0.14064 Eigenvalues --- 0.15184 0.15289 0.15548 0.15934 0.16001 Eigenvalues --- 0.16009 0.16022 0.16540 0.19074 0.19868 Eigenvalues --- 0.21799 0.23448 0.28155 0.30852 0.33943 Eigenvalues --- 0.34914 0.35083 0.35794 0.36841 0.37135 Eigenvalues --- 0.37218 0.37228 0.37242 0.37793 0.38611 Eigenvalues --- 0.42217 0.48888 0.599591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 76.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00393697 RMS(Int)= 0.00000867 Iteration 2 RMS(Cart)= 0.00000960 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72925 -0.00026 0.00000 -0.00061 -0.00061 2.72863 R2 4.12334 0.00030 0.00000 -0.00196 -0.00196 4.12137 R3 4.12479 -0.00021 0.00000 -0.00263 -0.00263 4.12216 R4 2.02835 -0.00024 0.00000 -0.00028 -0.00028 2.02808 R5 2.02810 -0.00008 0.00000 -0.00022 -0.00022 2.02788 R6 5.12463 -0.00015 0.00000 -0.00448 -0.00448 5.12015 R7 4.16849 -0.00013 0.00000 -0.00119 -0.00119 4.16730 R8 2.02989 -0.00004 0.00000 -0.00031 -0.00031 2.02958 R9 2.03018 0.00009 0.00000 -0.00006 -0.00006 2.03012 R10 4.67759 0.00003 0.00000 -0.00262 -0.00262 4.67497 R11 5.46374 0.00022 0.00000 0.01372 0.01371 5.47745 R12 2.75840 0.00016 0.00000 0.00001 0.00001 2.75841 R13 5.18150 -0.00017 0.00000 -0.00224 -0.00223 5.17927 R14 5.24989 -0.00024 0.00000 -0.00479 -0.00479 5.24510 R15 2.03138 -0.00003 0.00000 0.00010 0.00010 2.03148 R16 2.76470 -0.00033 0.00000 -0.00040 -0.00040 2.76430 R17 4.68034 0.00012 0.00000 -0.00165 -0.00165 4.67870 R18 4.68483 -0.00014 0.00000 -0.00219 -0.00219 4.68264 R19 2.03423 0.00014 0.00000 0.00004 0.00004 2.03427 R20 2.75838 0.00004 0.00000 0.00044 0.00043 2.75882 R21 5.28474 -0.00011 0.00000 -0.00365 -0.00365 5.28109 R22 5.22200 -0.00006 0.00000 -0.00178 -0.00178 5.22022 R23 2.11212 0.00050 0.00000 0.00085 0.00085 2.11298 R24 2.11921 0.00063 0.00000 0.00088 0.00088 2.12008 R25 2.11578 0.00055 0.00000 0.00083 0.00083 2.11662 R26 2.11212 0.00046 0.00000 0.00083 0.00083 2.11295 R27 2.11374 0.00041 0.00000 0.00060 0.00060 2.11434 R28 2.11949 0.00057 0.00000 0.00078 0.00078 2.12027 A1 2.08300 -0.00006 0.00000 -0.00049 -0.00049 2.08251 A2 2.08195 -0.00015 0.00000 -0.00047 -0.00047 2.08148 A3 1.99212 0.00012 0.00000 0.00027 0.00027 1.99239 A4 2.08185 0.00002 0.00000 0.00032 0.00032 2.08217 A5 2.08026 -0.00002 0.00000 0.00030 0.00030 2.08056 A6 2.04640 -0.00001 0.00000 0.00082 0.00081 2.04722 A7 2.04741 -0.00013 0.00000 -0.00058 -0.00058 2.04684 A8 2.11542 0.00006 0.00000 0.00008 0.00008 2.11550 A9 2.00722 0.00009 0.00000 0.00006 0.00006 2.00728 A10 2.04556 -0.00028 0.00000 -0.00049 -0.00049 2.04507 A11 2.10591 0.00028 0.00000 0.00096 0.00096 2.10687 A12 2.05074 0.00001 0.00000 0.00040 0.00040 2.05113 A13 1.93731 0.00020 0.00000 0.00031 0.00031 1.93763 A14 1.92326 0.00023 0.00000 0.00058 0.00058 1.92383 A15 1.95213 0.00025 0.00000 0.00076 0.00076 1.95289 A16 1.88718 -0.00021 0.00000 -0.00044 -0.00044 1.88674 A17 1.88550 -0.00024 0.00000 -0.00065 -0.00065 1.88485 A18 1.87609 -0.00027 0.00000 -0.00065 -0.00065 1.87544 A19 1.94668 0.00024 0.00000 0.00047 0.00047 1.94715 A20 1.95542 0.00015 0.00000 0.00053 0.00053 1.95595 A21 1.88804 0.00004 0.00000 -0.00041 -0.00041 1.88762 A22 1.88766 -0.00020 0.00000 -0.00023 -0.00023 1.88743 A23 1.89863 -0.00015 0.00000 -0.00044 -0.00044 1.89819 A24 1.88582 -0.00010 0.00000 0.00004 0.00004 1.88586 D1 -2.65256 0.00008 0.00000 -0.00262 -0.00262 -2.65519 D2 0.07269 0.00005 0.00000 0.00140 0.00140 0.07409 D3 -0.05950 -0.00007 0.00000 -0.00393 -0.00393 -0.06342 D4 2.66576 -0.00011 0.00000 0.00009 0.00009 2.66585 D5 0.01075 0.00000 0.00000 -0.00241 -0.00241 0.00834 D6 2.72050 0.00002 0.00000 -0.00015 -0.00015 2.72036 D7 -2.61309 -0.00005 0.00000 -0.00149 -0.00149 -2.61458 D8 0.09666 -0.00004 0.00000 0.00077 0.00077 0.09744 D9 -2.96992 -0.00001 0.00000 0.00475 0.00475 -2.96517 D10 -0.85096 0.00000 0.00000 0.00516 0.00516 -0.84579 D11 1.22588 -0.00001 0.00000 0.00527 0.00527 1.23115 D12 0.67832 -0.00001 0.00000 0.00583 0.00583 0.68415 D13 2.79729 0.00001 0.00000 0.00624 0.00624 2.80353 D14 -1.40906 0.00000 0.00000 0.00635 0.00635 -1.40272 D15 3.08227 0.00003 0.00000 0.00387 0.00387 3.08614 D16 -1.11081 0.00005 0.00000 0.00390 0.00389 -1.10691 D17 0.97498 0.00003 0.00000 0.00396 0.00396 0.97893 D18 -0.49240 -0.00002 0.00000 0.00592 0.00592 -0.48648 D19 1.59771 0.00000 0.00000 0.00595 0.00595 1.60366 D20 -2.59969 -0.00002 0.00000 0.00601 0.00601 -2.59368 Item Value Threshold Converged? Maximum Force 0.000631 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.012124 0.001800 NO RMS Displacement 0.003939 0.001200 NO Predicted change in Energy=-5.368978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187410 -0.070731 0.645164 2 6 0 -0.272544 -0.048648 -0.723373 3 6 0 1.929191 0.058827 -0.660938 4 6 0 2.360330 0.099558 0.733034 5 1 0 0.043984 0.795838 1.261826 6 1 0 0.185316 -0.998574 1.184296 7 1 0 -0.553634 -0.970011 -1.198317 8 1 0 -0.688536 0.858060 -1.122038 9 1 0 2.012697 -0.881528 -1.175153 10 1 0 2.742455 -0.813476 1.156323 11 6 0 2.780666 1.355544 1.347149 12 1 0 3.021406 1.211864 2.429570 13 1 0 3.697946 1.749670 0.835366 14 1 0 1.988414 2.143587 1.270534 15 6 0 2.018474 1.241740 -1.516821 16 1 0 1.483898 1.088430 -2.486834 17 1 0 1.591430 2.150681 -1.023559 18 1 0 3.102458 1.438399 -1.729384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443931 0.000000 3 C 2.180938 2.205240 0.000000 4 C 2.181353 3.012492 1.459690 0.000000 5 H 1.073213 2.180450 2.791811 2.475860 0.000000 6 H 1.073108 2.179724 2.750288 2.477946 1.801638 7 H 2.180888 1.074008 2.740749 3.655856 3.086693 8 H 2.180123 1.074292 2.775587 3.648589 2.494647 9 H 2.702336 2.473888 1.075015 2.173604 3.553626 10 H 2.709466 3.634341 2.173648 1.076487 3.143687 11 C 3.041713 3.947266 2.537498 1.459904 2.794634 12 H 3.586180 4.730755 3.474718 2.133654 3.225173 13 H 3.959028 4.629082 2.868165 2.126631 3.800408 14 H 2.921970 3.727398 2.842590 2.145992 2.365864 15 C 3.122428 2.746530 1.462803 2.546230 3.437778 16 H 3.582450 2.736390 2.142957 3.480452 4.026340 17 H 3.112970 2.898544 2.149751 2.807833 3.074602 18 H 4.051353 3.822827 2.102701 2.899440 4.326024 6 7 8 9 10 6 H 0.000000 7 H 2.494736 0.000000 8 H 3.087051 1.834629 0.000000 9 H 2.986641 2.567961 3.213355 0.000000 10 H 2.563982 4.053768 4.444846 2.443963 0.000000 11 C 3.507739 4.796370 4.287160 3.457784 2.177733 12 H 3.805278 5.541034 5.148083 4.288800 2.408521 13 H 4.473608 5.441366 4.885450 3.715569 2.754214 14 H 3.623779 4.717174 3.813534 3.890154 3.053825 15 C 3.959231 3.407203 2.762421 2.150590 3.448733 16 H 4.418042 3.170015 2.575889 2.425050 4.298116 17 H 4.095069 3.790852 2.622749 3.065083 3.855252 18 H 4.789373 4.410157 3.882950 2.622367 3.678022 11 12 13 14 15 11 C 0.000000 12 H 1.118139 0.000000 13 H 1.121901 1.813403 0.000000 14 H 1.120065 1.810675 1.807496 0.000000 15 C 2.965841 4.071948 2.934518 2.929774 0.000000 16 H 4.056153 5.152687 4.046758 3.935188 1.118124 17 H 2.768896 3.853610 2.837925 2.328199 1.118859 18 H 3.094426 4.165908 2.651308 3.276872 1.121998 16 17 18 16 H 0.000000 17 H 1.811383 0.000000 18 H 1.820973 1.813488 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4590666 2.9279864 2.1462782 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.7348144188 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884035. SCF Done: E(RAM1) = 0.132513231832 A.U. after 12 cycles Convg = 0.2248D-08 -V/T = 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.114498788 RMS 0.036752341 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1622466660 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.412D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU -0.000005 UV 0.000000 TOTAL -155.942127 ITN= 1 MaxIt=128 E= -155.9421220324 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9421288070 DE=-6.77D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9421339034 DE=-5.10D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9421343008 DE=-3.97D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9421349242 DE=-6.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9421351088 DE=-1.85D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9421352772 DE=-1.68D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9421353544 DE=-7.72D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9421354108 DE=-5.64D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt=128 E= -155.9421354414 DE=-3.07D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt=128 E= -155.9421354618 DE=-2.04D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt=128 E= -155.9421354738 DE=-1.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt=128 E= -155.9421354814 DE=-7.63D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.186640D+01 2 0.367810D-02 0.102727D+01 3 0.175660D-01 0.493515D+00 0.968270D+00 4 -0.224579D+00 0.777089D-02 0.614521D-02 0.138062D+00 Density Matrix for State 1 1 2 3 4 1 0.190643D+01 2 -0.367817D-02 0.176396D+01 3 -0.175661D-01 -0.493515D+00 0.141705D+00 4 0.224579D+00 -0.777084D-02 -0.614523D-02 0.187905D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188641D+01 2 -0.358019D-07 0.139562D+01 3 -0.150363D-07 0.774149D-07 0.554987D+00 4 0.271333D-07 0.288347D-07 -0.105961D-07 0.162983D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0004038 Derivative Coupling 0.0743962050 0.0033151730 0.0844611128 0.0489664860 0.0050924492 -0.0517990849 -0.0705764767 -0.0012552930 -0.0828515227 -0.0523726610 -0.0037975849 0.0497826150 -0.0140061807 -0.0030038880 0.0035838519 -0.0136000518 0.0003882368 0.0035925724 -0.0031566660 0.0006888399 0.0012998061 -0.0025557207 -0.0011938275 0.0009985450 0.0118982596 0.0011774478 -0.0031621493 0.0040170484 0.0012550877 -0.0015435297 0.0019065033 -0.0006863337 -0.0006424497 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0150832546 -0.0019803074 -0.0037197670 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference 0.1103444809 0.0088583091 -0.0182478331 0.0192729029 0.0032225962 -0.0568515182 -0.1105841611 -0.0082311787 0.0223374499 -0.0189497817 -0.0022248241 0.0529297978 -0.0000157832 -0.0035258584 0.0021701943 -0.0009646269 0.0030670046 0.0025801246 -0.0057207601 -0.0007571283 0.0044087193 -0.0056446117 -0.0005430441 0.0043787056 0.0016045307 0.0031833267 -0.0022982380 0.0068956335 0.0000235460 -0.0048143432 0.0047864511 0.0002784969 -0.0040754310 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0010242745 -0.0033512459 -0.0025176277 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State -0.0069783180 -0.0021154153 0.0070174368 -0.0016145736 -0.0011065247 0.0024452204 0.0064254985 0.0144134536 -0.0268579226 0.0058589681 0.0159466524 0.0155014276 -0.0010141757 0.0002049415 0.0001654941 -0.0008721000 -0.0002409229 -0.0000048087 0.0001742950 0.0000562963 -0.0002657437 0.0000170509 0.0000223110 -0.0002683718 -0.0003191463 -0.0030046741 0.0010583764 -0.0006544137 -0.0021066166 -0.0003926772 -0.0031714701 -0.0125494216 -0.0040282580 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0021483849 -0.0095200795 0.0056298266 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.1033661629 0.0067428937 -0.0112303963 0.0176583293 0.0021160715 -0.0544062978 -0.1041586626 0.0061822749 -0.0045204727 -0.0130908136 0.0137218283 0.0684312254 -0.0010299589 -0.0033209169 0.0023356884 -0.0018367269 0.0028260817 0.0025753158 -0.0055464650 -0.0007008320 0.0041429755 -0.0056275607 -0.0005207331 0.0041103338 0.0012853844 0.0001786527 -0.0012398617 0.0062412198 -0.0020830706 -0.0052070204 0.0016149810 -0.0122709248 -0.0081036890 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0011241104 -0.0128713254 0.0031121989 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos= 0.598 and it is: 0.930 rad or : 53.27 degrees. The length**2 of DerCp is:0.0357 and GrDif is:0.0324 But the length of DerCp is:0.1890 and GrDif is:0.1801 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1890) and UGrDif(L=0.1801) is 53.27 degs Angle of Force (L=0.1752) and UGrDif(L=0.1801) is 14.15 degs Angle of Force (L=0.1752) and DerCp (L=0.1890) is 47.37 degs Projected Gradient of iVec State. -0.0014040008 -0.0012950627 -0.0074818876 -0.0056884295 -0.0013534087 0.0014631060 0.0002804324 0.0133950777 -0.0119909610 0.0104576542 0.0161566443 0.0161973616 0.0009488158 0.0001147588 -0.0000224356 0.0008962088 0.0001496867 -0.0001344728 -0.0002129759 -0.0001502334 0.0001916691 -0.0004434911 0.0001110165 0.0002269570 -0.0017558044 -0.0027079221 0.0011685530 -0.0002173695 -0.0022793077 -0.0008747562 -0.0027443696 -0.0124127029 -0.0045295410 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001166704 -0.0097285465 0.0057864076 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00506 MAX= 0.01620 Cartesian Forces: Max 0.104158663 RMS 0.023837628 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 80.0644870691 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F NBF= 24 NBsUse= 24 1.00D-04 NBFU= 24 Initial guess read from the read-write file. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=880279. SCF Done: E(RAM1) = 0.161532519825 A.U. after 11 cycles Convg = 0.6712D-08 -V/T = 1.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.129975575 RMS 0.039454831 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.161532519825 ONIOM: gridpoint 2 method: high system: model energy: -155.942135486037 ONIOM: gridpoint 3 method: low system: real energy: 0.132513231832 ONIOM: extrapolated energy = -155.971154774029 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1875) and UGrDif(L=0.1797) is 53.98 degs Angle of Force (L=0.1712) and UGrDif(L=0.1797) is 2.30 degs Angle of Force (L=0.1712) and DerCp (L=0.1875) is 51.76 degs Conical Intersection: SCoef= 0.00449395 EDif= -0.00040384 (' Scaled Projected Gradient of iVec State. ') 0.0004381136 -0.0000731374 -0.0000156769 0.0001619268 0.0001301451 -0.0004622304 -0.0005065157 0.0000433950 0.0002647081 -0.0000547487 -0.0004976737 0.0000276868 0.0000182920 0.0000224817 0.0000871443 -0.0001057976 -0.0000206656 0.0000743239 -0.0001201877 -0.0000437888 0.0000392782 -0.0001751056 0.0000169419 0.0000039814 0.0000038940 -0.0000133420 -0.0001134698 0.0000939973 0.0000758547 0.0000700587 0.0003624464 0.0010257629 0.0003120765 -0.0000647451 -0.0001107745 -0.0001932950 -0.0002301788 -0.0002555707 0.0000724885 0.0000809996 -0.0002834345 -0.0000421405 0.0004022221 0.0006134684 -0.0004839239 0.0000493984 -0.0001322698 0.0002002169 -0.0000756760 -0.0003625267 0.0000444354 -0.0002783349 -0.0001348661 0.0001143379 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000438114 0.000073137 0.000015677 2 6 -0.000161927 -0.000130145 0.000462230 3 6 0.000506516 -0.000043395 -0.000264708 4 6 0.000054749 0.000497674 -0.000027687 5 1 -0.000018292 -0.000022482 -0.000087144 6 1 0.000105798 0.000020666 -0.000074324 7 1 0.000120188 0.000043789 -0.000039278 8 1 0.000175106 -0.000016942 -0.000003981 9 1 -0.000003894 0.000013342 0.000113470 10 1 -0.000093997 -0.000075855 -0.000070059 11 6 -0.000362446 -0.001025763 -0.000312076 12 1 0.000064745 0.000110775 0.000193295 13 1 0.000230179 0.000255571 -0.000072488 14 1 -0.000081000 0.000283434 0.000042140 15 6 -0.000402222 -0.000613468 0.000483924 16 1 -0.000049398 0.000132270 -0.000200217 17 1 0.000075676 0.000362527 -0.000044435 18 1 0.000278335 0.000134866 -0.000114338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025763 RMS 0.000264173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000396913 RMS 0.000137129 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 Eigenvalues --- 0.00102 0.00228 0.00748 0.01063 0.01351 Eigenvalues --- 0.01482 0.01606 0.01774 0.01894 0.02261 Eigenvalues --- 0.02911 0.04388 0.06224 0.06830 0.07030 Eigenvalues --- 0.07221 0.08738 0.12744 0.13327 0.14063 Eigenvalues --- 0.15220 0.15304 0.15471 0.15947 0.15992 Eigenvalues --- 0.16002 0.16050 0.16407 0.16969 0.20060 Eigenvalues --- 0.22070 0.22452 0.28502 0.30625 0.33854 Eigenvalues --- 0.34763 0.35284 0.35842 0.36634 0.36994 Eigenvalues --- 0.37216 0.37227 0.37250 0.37437 0.38774 Eigenvalues --- 0.41216 0.45572 0.663031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 80.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01105348 RMS(Int)= 0.00011776 Iteration 2 RMS(Cart)= 0.00012180 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72863 -0.00038 0.00000 -0.00090 -0.00090 2.72773 R2 4.12137 0.00029 0.00000 -0.00087 -0.00087 4.12050 R3 4.12216 0.00004 0.00000 -0.00294 -0.00294 4.11922 R4 2.02808 -0.00014 0.00000 -0.00026 -0.00026 2.02781 R5 2.02788 -0.00004 0.00000 -0.00031 -0.00031 2.02757 R6 5.12015 -0.00008 0.00000 -0.00746 -0.00746 5.11269 R7 4.16730 0.00004 0.00000 -0.00022 -0.00021 4.16709 R8 2.02958 0.00003 0.00000 -0.00039 -0.00039 2.02919 R9 2.03012 -0.00002 0.00000 -0.00031 -0.00031 2.02980 R10 4.67497 0.00008 0.00000 -0.00082 -0.00082 4.67415 R11 5.47745 0.00016 0.00000 0.04043 0.04043 5.51789 R12 2.75841 -0.00025 0.00000 -0.00059 -0.00059 2.75783 R13 5.17927 -0.00013 0.00000 -0.00671 -0.00671 5.17255 R14 5.24510 -0.00008 0.00000 -0.00282 -0.00281 5.24229 R15 2.03148 -0.00010 0.00000 -0.00016 -0.00016 2.03132 R16 2.76430 -0.00017 0.00000 -0.00028 -0.00028 2.76401 R17 4.67870 0.00014 0.00000 -0.00315 -0.00315 4.67555 R18 4.68264 -0.00004 0.00000 -0.00325 -0.00325 4.67939 R19 2.03427 0.00005 0.00000 -0.00014 -0.00014 2.03413 R20 2.75882 -0.00040 0.00000 -0.00102 -0.00102 2.75780 R21 5.28109 -0.00007 0.00000 -0.00615 -0.00615 5.27494 R22 5.22022 -0.00004 0.00000 -0.00077 -0.00077 5.21945 R23 2.11298 0.00019 0.00000 0.00112 0.00112 2.11410 R24 2.12008 0.00031 0.00000 0.00119 0.00119 2.12128 R25 2.11662 0.00025 0.00000 0.00117 0.00117 2.11779 R26 2.11295 0.00018 0.00000 0.00116 0.00116 2.11410 R27 2.11434 0.00019 0.00000 0.00081 0.00081 2.11515 R28 2.12027 0.00031 0.00000 0.00126 0.00126 2.12153 A1 2.08251 -0.00002 0.00000 -0.00070 -0.00070 2.08181 A2 2.08148 0.00000 0.00000 0.00002 0.00002 2.08149 A3 1.99239 0.00006 0.00000 0.00073 0.00073 1.99311 A4 2.08217 0.00008 0.00000 0.00102 0.00101 2.08318 A5 2.08056 -0.00002 0.00000 0.00046 0.00046 2.08102 A6 2.04722 -0.00002 0.00000 0.00110 0.00109 2.04831 A7 2.04684 -0.00007 0.00000 -0.00063 -0.00063 2.04621 A8 2.11550 0.00001 0.00000 0.00040 0.00040 2.11590 A9 2.00728 0.00010 0.00000 0.00035 0.00035 2.00763 A10 2.04507 -0.00016 0.00000 -0.00081 -0.00082 2.04425 A11 2.10687 0.00013 0.00000 0.00160 0.00159 2.10846 A12 2.05113 0.00003 0.00000 0.00069 0.00069 2.05182 A13 1.93763 0.00014 0.00000 0.00061 0.00061 1.93824 A14 1.92383 0.00016 0.00000 0.00108 0.00108 1.92491 A15 1.95289 0.00015 0.00000 0.00122 0.00122 1.95411 A16 1.88674 -0.00014 0.00000 -0.00070 -0.00070 1.88604 A17 1.88485 -0.00015 0.00000 -0.00109 -0.00109 1.88376 A18 1.87544 -0.00019 0.00000 -0.00128 -0.00128 1.87416 A19 1.94715 0.00019 0.00000 0.00120 0.00120 1.94835 A20 1.95595 0.00016 0.00000 0.00191 0.00190 1.95785 A21 1.88762 0.00007 0.00000 -0.00094 -0.00094 1.88669 A22 1.88743 -0.00017 0.00000 -0.00044 -0.00044 1.88699 A23 1.89819 -0.00013 0.00000 -0.00127 -0.00127 1.89693 A24 1.88586 -0.00014 0.00000 -0.00061 -0.00060 1.88526 D1 -2.65519 -0.00007 0.00000 -0.00541 -0.00541 -2.66060 D2 0.07409 0.00001 0.00000 0.00176 0.00176 0.07585 D3 -0.06342 0.00002 0.00000 -0.00510 -0.00510 -0.06853 D4 2.66585 0.00011 0.00000 0.00207 0.00207 2.66792 D5 0.00834 0.00003 0.00000 -0.00173 -0.00173 0.00661 D6 2.72036 0.00005 0.00000 0.00216 0.00216 2.72251 D7 -2.61458 -0.00009 0.00000 -0.00208 -0.00208 -2.61666 D8 0.09744 -0.00007 0.00000 0.00181 0.00181 0.09925 D9 -2.96517 0.00003 0.00000 0.02425 0.02425 -2.94092 D10 -0.84579 0.00006 0.00000 0.02590 0.02590 -0.81989 D11 1.23115 0.00003 0.00000 0.02569 0.02569 1.25684 D12 0.68415 -0.00004 0.00000 0.02419 0.02419 0.70833 D13 2.80353 -0.00001 0.00000 0.02584 0.02584 2.82937 D14 -1.40272 -0.00003 0.00000 0.02562 0.02562 -1.37709 D15 3.08614 0.00001 0.00000 0.00914 0.00914 3.09528 D16 -1.10691 0.00004 0.00000 0.00937 0.00937 -1.09755 D17 0.97893 0.00001 0.00000 0.00927 0.00927 0.98821 D18 -0.48648 -0.00002 0.00000 0.01269 0.01269 -0.47378 D19 1.60366 0.00001 0.00000 0.01292 0.01292 1.61658 D20 -2.59368 -0.00002 0.00000 0.01282 0.01282 -2.58086 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.047911 0.001800 NO RMS Displacement 0.011061 0.001200 NO Predicted change in Energy=-7.395725D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187976 -0.071067 0.644363 2 6 0 -0.271686 -0.050107 -0.723787 3 6 0 1.929829 0.059190 -0.660801 4 6 0 2.359154 0.100936 0.733374 5 1 0 0.043705 0.796056 1.259805 6 1 0 0.186594 -0.998470 1.183924 7 1 0 -0.547650 -0.971810 -1.200606 8 1 0 -0.686628 0.856231 -1.123939 9 1 0 2.013908 -0.881828 -1.173527 10 1 0 2.738759 -0.812632 1.157592 11 6 0 2.776835 1.356192 1.349511 12 1 0 3.025524 1.210107 2.430426 13 1 0 3.689168 1.758322 0.833742 14 1 0 1.980409 2.141719 1.281806 15 6 0 2.019939 1.241048 -1.517798 16 1 0 1.465477 1.096940 -2.478723 17 1 0 1.616784 2.157497 -1.017408 18 1 0 3.103265 1.420905 -1.751108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443455 0.000000 3 C 2.180476 2.205127 0.000000 4 C 2.179799 3.011221 1.459379 0.000000 5 H 1.073073 2.179472 2.790908 2.474192 0.000000 6 H 1.072942 2.179168 2.749641 2.476228 1.801805 7 H 2.180916 1.073801 2.737198 3.652474 3.086855 8 H 2.179841 1.074126 2.774098 3.646487 2.493841 9 H 2.701127 2.473453 1.074929 2.172853 3.552197 10 H 2.705516 3.630952 2.172785 1.076415 3.140326 11 C 3.039160 3.945849 2.537910 1.459366 2.791380 12 H 3.589305 4.733793 3.475750 2.134080 3.230022 13 H 3.954855 4.624357 2.866353 2.127426 3.794323 14 H 2.918146 3.728061 2.848369 2.146863 2.358414 15 C 3.122928 2.747559 1.462652 2.546114 3.437819 16 H 3.570702 2.722729 2.144152 3.479690 4.011054 17 H 3.125616 2.919940 2.151292 2.801035 3.084445 18 H 4.057484 3.822246 2.102377 2.910098 4.337850 6 7 8 9 10 6 H 0.000000 7 H 2.495157 0.000000 8 H 3.086853 1.834918 0.000000 9 H 2.985006 2.563281 3.211885 0.000000 10 H 2.559058 4.048076 4.441145 2.442195 0.000000 11 C 3.504455 4.793213 4.285265 3.457819 2.177631 12 H 3.806719 5.541906 5.151584 4.288128 2.407034 13 H 4.471080 5.435330 4.877897 3.715645 2.760065 14 H 3.617754 4.716727 3.814863 3.895077 3.052657 15 C 3.959280 3.404388 2.762012 2.150619 3.448480 16 H 4.409225 3.156895 2.554395 2.433071 4.300058 17 H 4.105050 3.809317 2.647706 3.069133 3.848522 18 H 4.793199 4.399695 3.882717 2.612064 3.685388 11 12 13 14 15 11 C 0.000000 12 H 1.118733 0.000000 13 H 1.122532 1.813935 0.000000 14 H 1.120684 1.810937 1.807653 0.000000 15 C 2.967762 4.074387 2.929785 2.941182 0.000000 16 H 4.054904 5.152309 4.044088 3.936787 1.118736 17 H 2.755017 3.843131 2.807290 2.327844 1.119287 18 H 3.118426 4.187566 2.671813 3.313449 1.122666 16 17 18 16 H 0.000000 17 H 1.811937 0.000000 18 H 1.821188 1.813977 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4553681 2.9305813 2.1466360 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.7396864135 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884035. SCF Done: E(RAM1) = 0.132298374880 A.U. after 12 cycles Convg = 0.8468D-08 -V/T = 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.114081327 RMS 0.036724110 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1985399438 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.393D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000001 CU -0.000002 UV -0.000001 TOTAL -155.942187 ITN= 1 MaxIt=128 E= -155.9421830919 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9421918207 DE=-8.73D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9421947411 DE=-2.92D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9421936553 DE= 1.09D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9421939575 DE=-3.02D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9421938073 DE= 1.50D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9421939047 DE=-9.74D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9421939234 DE=-1.87D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9421939720 DE=-4.86D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt=128 E= -155.9421939984 DE=-2.64D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt=128 E= -155.9421940224 DE=-2.40D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt=128 E= -155.9421940376 DE=-1.52D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt=128 E= -155.9421940488 DE=-1.12D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt=128 E= -155.9421940560 DE=-7.24D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.186716D+01 2 0.423635D-02 0.103255D+01 3 0.180485D-01 0.537336D+00 0.962270D+00 4 -0.221330D+00 0.866252D-02 0.639016D-02 0.138023D+00 Density Matrix for State 1 1 2 3 4 1 0.190617D+01 2 -0.423641D-02 0.175937D+01 3 -0.180486D-01 -0.537336D+00 0.147545D+00 4 0.221330D+00 -0.866246D-02 -0.639020D-02 0.186915D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188667D+01 2 -0.311320D-07 0.139596D+01 3 -0.987609D-08 0.910901D-07 0.554908D+00 4 0.397004D-08 0.326180D-07 -0.189958D-07 0.162469D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0003164 Derivative Coupling 0.0726120884 0.0032602520 0.0848458326 0.0486066054 0.0050618205 -0.0509021128 -0.0685796630 -0.0011615652 -0.0832694686 -0.0522138879 -0.0037917146 0.0488845732 -0.0139766952 -0.0029471891 0.0035392363 -0.0136174267 0.0003246357 0.0035534128 -0.0030660443 0.0006879482 0.0012243661 -0.0024752810 -0.0011865610 0.0009264148 0.0118478674 0.0011143597 -0.0031090478 0.0039327636 0.0012514607 -0.0014632069 0.0018295102 -0.0006852529 -0.0005697465 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0151001630 -0.0019281940 -0.0036602532 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference 0.1155755067 0.0091621693 -0.0123460976 0.0225694888 0.0036026266 -0.0604697683 -0.1155407815 -0.0084124278 0.0166433635 -0.0225192236 -0.0024667874 0.0563236376 -0.0009695020 -0.0037189748 0.0023996796 -0.0019353511 0.0030876882 0.0028350784 -0.0058938797 -0.0007296930 0.0044730317 -0.0058008806 -0.0006281755 0.0044272213 0.0024365525 0.0032555951 -0.0025107431 0.0071798203 0.0000951394 -0.0049028096 0.0049104053 0.0002334460 -0.0041089403 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000121552 -0.0034806062 -0.0027636532 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State -0.0096298712 -0.0022652637 0.0040399856 -0.0033836654 -0.0013486294 0.0045678664 0.0089461747 0.0144364329 -0.0240745673 0.0076276289 0.0164547498 0.0137483535 -0.0004724734 0.0002780622 -0.0000731058 -0.0003514166 -0.0001795523 -0.0002347957 0.0004253704 0.0001068596 -0.0003015561 0.0002011081 0.0000279168 -0.0002548817 -0.0007509562 -0.0030202697 0.0012404157 -0.0009210654 -0.0021786819 -0.0004126268 -0.0033414746 -0.0127906382 -0.0040780185 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0016506408 -0.0095209862 0.0058329306 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.1059456355 0.0068969056 -0.0083061120 0.0191858234 0.0022539972 -0.0559019020 -0.1065946069 0.0060240051 -0.0074312037 -0.0148915946 0.0139879624 0.0700719911 -0.0014419754 -0.0034409125 0.0023265739 -0.0022867677 0.0029081359 0.0026002827 -0.0054685092 -0.0006228333 0.0041714757 -0.0055997724 -0.0006002587 0.0041723395 0.0016855963 0.0002353254 -0.0012703274 0.0062587549 -0.0020835425 -0.0053154364 0.0015689307 -0.0125571922 -0.0081869588 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0016384856 -0.0130015924 0.0030692774 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos= 0.631 and it is: 0.888 rad or : 50.85 degrees. The length**2 of DerCp is:0.0351 and GrDif is:0.0355 But the length of DerCp is:0.1873 and GrDif is:0.1883 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1873) and UGrDif(L=0.1883) is 50.85 degs Angle of Force (L=0.1796) and UGrDif(L=0.1883) is 13.23 degs Angle of Force (L=0.1796) and DerCp (L=0.1873) is 46.62 degs Projected Gradient of iVec State. -0.0013323069 -0.0013200270 -0.0075108910 -0.0057280866 -0.0014122622 0.0017134267 0.0001892240 0.0133575755 -0.0120857926 0.0103947262 0.0165358397 0.0162374885 0.0009973934 0.0000813935 -0.0001347926 0.0009378507 0.0002281430 -0.0002353536 -0.0000711170 -0.0000775508 0.0002022158 -0.0003500086 0.0000740167 0.0002766001 -0.0017641865 -0.0026793192 0.0012365506 -0.0003390284 -0.0023090916 -0.0009508440 -0.0028443476 -0.0126780708 -0.0046046965 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000901128 -0.0098006467 0.0058560885 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00511 MAX= 0.01654 Cartesian Forces: Max 0.106594607 RMS 0.024435046 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 80.0797145052 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F NBF= 24 NBsUse= 24 1.00D-04 NBFU= 24 Initial guess read from the read-write file. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=880279. SCF Done: E(RAM1) = 0.161347977945 A.U. after 11 cycles Convg = 0.9480D-08 -V/T = 1.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.129864884 RMS 0.039434966 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.161347977945 ONIOM: gridpoint 2 method: high system: model energy: -155.942194060919 ONIOM: gridpoint 3 method: low system: real energy: 0.132298374880 ONIOM: extrapolated energy = -155.971243663984 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1858) and UGrDif(L=0.1877) is 51.56 degs Angle of Force (L=0.1750) and UGrDif(L=0.1877) is 0.68 degs Angle of Force (L=0.1750) and DerCp (L=0.1858) is 50.91 degs Conical Intersection: SCoef= 0.00337074 EDif= -0.00031640 (' Scaled Projected Gradient of iVec State. ') 0.0004406750 -0.0001025310 0.0000110737 0.0001244201 0.0000775509 -0.0001813470 -0.0004158445 -0.0001531692 0.0001292583 -0.0001134517 -0.0001469438 0.0000098745 0.0000843480 -0.0000016262 -0.0000287609 -0.0000715502 0.0000557063 -0.0000267797 0.0000243998 0.0000282171 0.0000467521 -0.0000737595 -0.0000253989 0.0000388707 0.0000072255 -0.0000099160 -0.0000088138 -0.0000336491 0.0000554129 0.0000121326 -0.0000154879 0.0001842199 -0.0000108184 0.0000335262 -0.0000764056 0.0001804056 0.0000826143 -0.0000337565 -0.0000780275 -0.0001083748 0.0000482798 -0.0000185916 0.0001921570 0.0002037684 -0.0000494307 -0.0001168026 -0.0000818979 -0.0001449600 -0.0001237490 0.0000297910 0.0000996012 0.0000833036 -0.0000513013 0.0000195608 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000440675 0.000102531 -0.000011074 2 6 -0.000124420 -0.000077551 0.000181347 3 6 0.000415845 0.000153169 -0.000129258 4 6 0.000113452 0.000146944 -0.000009874 5 1 -0.000084348 0.000001626 0.000028761 6 1 0.000071550 -0.000055706 0.000026780 7 1 -0.000024400 -0.000028217 -0.000046752 8 1 0.000073760 0.000025399 -0.000038871 9 1 -0.000007225 0.000009916 0.000008814 10 1 0.000033649 -0.000055413 -0.000012133 11 6 0.000015488 -0.000184220 0.000010818 12 1 -0.000033526 0.000076406 -0.000180406 13 1 -0.000082614 0.000033756 0.000078027 14 1 0.000108375 -0.000048280 0.000018592 15 6 -0.000192157 -0.000203768 0.000049431 16 1 0.000116803 0.000081898 0.000144960 17 1 0.000123749 -0.000029791 -0.000099601 18 1 -0.000083304 0.000051301 -0.000019561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440675 RMS 0.000121724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000205366 RMS 0.000069754 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 Eigenvalues --- 0.00080 0.00227 0.00775 0.01056 0.01325 Eigenvalues --- 0.01458 0.01623 0.01750 0.01894 0.02318 Eigenvalues --- 0.02923 0.04360 0.06079 0.06820 0.07006 Eigenvalues --- 0.07217 0.08303 0.12794 0.12904 0.14119 Eigenvalues --- 0.15167 0.15282 0.15318 0.15693 0.15996 Eigenvalues --- 0.16018 0.16032 0.16154 0.16650 0.20015 Eigenvalues --- 0.21800 0.22463 0.28761 0.30637 0.33836 Eigenvalues --- 0.34921 0.35234 0.36030 0.36611 0.37004 Eigenvalues --- 0.37217 0.37228 0.37254 0.37543 0.38930 Eigenvalues --- 0.42517 0.45964 0.620971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 81.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00513429 RMS(Int)= 0.00002606 Iteration 2 RMS(Cart)= 0.00002694 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72773 -0.00010 0.00000 -0.00001 -0.00001 2.72772 R2 4.12050 0.00021 0.00000 0.00167 0.00167 4.12217 R3 4.11922 0.00008 0.00000 0.00067 0.00067 4.11989 R4 2.02781 -0.00003 0.00000 0.00000 0.00000 2.02781 R5 2.02757 0.00006 0.00000 0.00010 0.00010 2.02766 R6 5.11269 0.00004 0.00000 0.00127 0.00127 5.11395 R7 4.16709 0.00007 0.00000 0.00155 0.00156 4.16864 R8 2.02919 0.00003 0.00000 0.00002 0.00002 2.02921 R9 2.02980 0.00002 0.00000 0.00011 0.00011 2.02991 R10 4.67415 0.00002 0.00000 -0.00027 -0.00027 4.67388 R11 5.51789 0.00006 0.00000 0.02195 0.02195 5.53984 R12 2.75783 -0.00010 0.00000 -0.00006 -0.00006 2.75777 R13 5.17255 0.00003 0.00000 0.00183 0.00183 5.17438 R14 5.24229 -0.00002 0.00000 0.00074 0.00074 5.24303 R15 2.03132 -0.00002 0.00000 -0.00003 -0.00003 2.03129 R16 2.76401 -0.00017 0.00000 -0.00072 -0.00072 2.76329 R17 4.67555 0.00012 0.00000 0.00127 0.00127 4.67681 R18 4.67939 0.00000 0.00000 -0.00118 -0.00118 4.67821 R19 2.03413 0.00003 0.00000 0.00008 0.00008 2.03421 R20 2.75780 -0.00014 0.00000 -0.00040 -0.00040 2.75740 R21 5.27494 0.00001 0.00000 0.00069 0.00069 5.27564 R22 5.21945 -0.00002 0.00000 0.00297 0.00297 5.22242 R23 2.11410 -0.00019 0.00000 -0.00023 -0.00023 2.11387 R24 2.12128 -0.00009 0.00000 -0.00005 -0.00005 2.12123 R25 2.11779 -0.00011 0.00000 -0.00005 -0.00005 2.11773 R26 2.11410 -0.00019 0.00000 -0.00021 -0.00021 2.11390 R27 2.11515 -0.00013 0.00000 -0.00023 -0.00023 2.11492 R28 2.12153 -0.00007 0.00000 0.00006 0.00006 2.12159 A1 2.08181 0.00005 0.00000 0.00011 0.00011 2.08192 A2 2.08149 0.00002 0.00000 0.00023 0.00023 2.08172 A3 1.99311 -0.00002 0.00000 0.00003 0.00003 1.99314 A4 2.08318 0.00003 0.00000 0.00010 0.00010 2.08328 A5 2.08102 0.00001 0.00000 0.00003 0.00003 2.08105 A6 2.04831 -0.00002 0.00000 -0.00006 -0.00006 2.04825 A7 2.04621 -0.00002 0.00000 -0.00027 -0.00027 2.04595 A8 2.11590 0.00005 0.00000 0.00064 0.00064 2.11654 A9 2.00763 -0.00001 0.00000 -0.00027 -0.00027 2.00735 A10 2.04425 -0.00004 0.00000 -0.00065 -0.00065 2.04360 A11 2.10846 0.00001 0.00000 0.00033 0.00033 2.10880 A12 2.05182 0.00003 0.00000 -0.00002 -0.00002 2.05181 A13 1.93824 0.00005 0.00000 0.00032 0.00032 1.93856 A14 1.92491 0.00009 0.00000 0.00067 0.00067 1.92558 A15 1.95411 0.00003 0.00000 0.00031 0.00031 1.95443 A16 1.88604 -0.00006 0.00000 -0.00034 -0.00034 1.88570 A17 1.88376 -0.00005 0.00000 -0.00050 -0.00050 1.88326 A18 1.87416 -0.00007 0.00000 -0.00054 -0.00054 1.87362 A19 1.94835 0.00007 0.00000 0.00055 0.00055 1.94890 A20 1.95785 0.00005 0.00000 0.00079 0.00079 1.95864 A21 1.88669 0.00008 0.00000 -0.00017 -0.00017 1.88652 A22 1.88699 -0.00005 0.00000 -0.00018 -0.00019 1.88681 A23 1.89693 -0.00007 0.00000 -0.00061 -0.00061 1.89632 A24 1.88526 -0.00008 0.00000 -0.00046 -0.00046 1.88480 D1 -2.66060 -0.00006 0.00000 -0.00031 -0.00031 -2.66091 D2 0.07585 0.00001 0.00000 -0.00013 -0.00013 0.07572 D3 -0.06853 0.00003 0.00000 0.00042 0.00042 -0.06811 D4 2.66792 0.00010 0.00000 0.00060 0.00060 2.66852 D5 0.00661 0.00001 0.00000 0.00121 0.00121 0.00782 D6 2.72251 0.00001 0.00000 0.00033 0.00033 2.72285 D7 -2.61666 -0.00003 0.00000 0.00109 0.00109 -2.61557 D8 0.09925 -0.00003 0.00000 0.00021 0.00021 0.09946 D9 -2.94092 0.00002 0.00000 0.01163 0.01163 -2.92929 D10 -0.81989 0.00003 0.00000 0.01236 0.01236 -0.80753 D11 1.25684 0.00001 0.00000 0.01216 0.01216 1.26900 D12 0.70833 -0.00002 0.00000 0.01152 0.01152 0.71985 D13 2.82937 0.00000 0.00000 0.01225 0.01225 2.84161 D14 -1.37709 -0.00002 0.00000 0.01205 0.01205 -1.36505 D15 3.09528 0.00000 0.00000 0.00358 0.00358 3.09885 D16 -1.09755 0.00002 0.00000 0.00380 0.00380 -1.09375 D17 0.98821 0.00001 0.00000 0.00378 0.00378 0.99198 D18 -0.47378 -0.00002 0.00000 0.00255 0.00255 -0.47124 D19 1.61658 0.00000 0.00000 0.00277 0.00277 1.61935 D20 -2.58086 -0.00001 0.00000 0.00275 0.00275 -2.57811 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.023710 0.001800 NO RMS Displacement 0.005136 0.001200 NO Predicted change in Energy=-1.611871D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187169 -0.070812 0.643881 2 6 0 -0.271726 -0.051929 -0.724550 3 6 0 1.930456 0.060068 -0.660785 4 6 0 2.358640 0.101539 0.733717 5 1 0 0.042128 0.796998 1.258173 6 1 0 0.186717 -0.997550 1.184685 7 1 0 -0.546667 -0.974407 -1.200479 8 1 0 -0.687073 0.853644 -1.126163 9 1 0 2.014863 -0.881006 -1.173324 10 1 0 2.738687 -0.812242 1.157189 11 6 0 2.775709 1.356284 1.350811 12 1 0 3.027061 1.209252 2.430855 13 1 0 3.686132 1.761311 0.833989 14 1 0 1.978091 2.140841 1.286450 15 6 0 2.020993 1.241263 -1.517997 16 1 0 1.457402 1.101786 -2.474153 17 1 0 1.629330 2.160764 -1.014358 18 1 0 3.103450 1.413426 -1.761097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443449 0.000000 3 C 2.181359 2.205950 0.000000 4 C 2.180151 3.011465 1.459348 0.000000 5 H 1.073073 2.179535 2.791280 2.474863 0.000000 6 H 1.072992 2.179346 2.750443 2.475605 1.801862 7 H 2.180977 1.073809 2.738164 3.652339 3.086993 8 H 2.179903 1.074183 2.774490 3.647079 2.493993 9 H 2.701687 2.473309 1.074915 2.172644 3.552402 10 H 2.706187 3.630648 2.172370 1.076458 3.141860 11 C 3.039225 3.946777 2.537941 1.459156 2.791747 12 H 3.591215 4.735943 3.475831 2.134032 3.233414 13 H 3.954182 4.624016 2.865480 2.127706 3.793231 14 H 2.917483 3.730153 2.850194 2.146878 2.356835 15 C 3.123806 2.749266 1.462269 2.546211 3.438081 16 H 3.565194 2.716993 2.144122 3.478958 4.003268 17 H 3.132015 2.931555 2.151421 2.797867 3.089250 18 H 4.060982 3.822762 2.101947 2.915456 4.343694 6 7 8 9 10 6 H 0.000000 7 H 2.495475 0.000000 8 H 3.087142 1.834941 0.000000 9 H 2.985952 2.563376 3.211182 0.000000 10 H 2.558837 4.047029 4.441251 2.441300 0.000000 11 C 3.503000 4.793681 4.287063 3.457688 2.177467 12 H 3.806635 5.543147 5.154962 4.287637 2.406620 13 H 4.469922 5.435052 4.877600 3.715412 2.761392 14 H 3.615090 4.718473 3.818465 3.896588 3.052199 15 C 3.959967 3.406301 2.763585 2.150084 3.447984 16 H 4.405558 3.154221 2.545078 2.436058 4.300214 17 H 4.109972 3.820851 2.662102 3.070223 3.845134 18 H 4.795599 4.397657 3.883885 2.606706 3.688230 11 12 13 14 15 11 C 0.000000 12 H 1.118612 0.000000 13 H 1.122507 1.813595 0.000000 14 H 1.120655 1.810487 1.807254 0.000000 15 C 2.968650 4.075123 2.928306 2.945505 0.000000 16 H 4.053770 5.151163 4.043020 3.936100 1.118625 17 H 2.748708 3.837775 2.793990 2.327175 1.119166 18 H 3.129641 4.197617 2.682352 3.329130 1.122698 16 17 18 16 H 0.000000 17 H 1.811628 0.000000 18 H 1.820726 1.813605 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4535456 2.9299786 2.1455719 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.7287583873 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884035. SCF Done: E(RAM1) = 0.132176472471 A.U. after 12 cycles Convg = 0.4944D-08 -V/T = 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.114171648 RMS 0.036745463 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1878019405 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.393D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU -0.000001 UV 0.000000 TOTAL -155.942314 ITN= 1 MaxIt=128 E= -155.9423126318 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9423191228 DE=-6.49D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9423197779 DE=-6.55D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9423200570 DE=-2.79D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9423201546 DE=-9.75D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9423202067 DE=-5.21D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9423202351 DE=-2.84D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9423202519 DE=-1.68D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9423202622 DE=-1.03D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt=128 E= -155.9423202686 DE=-6.39D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.186482D+01 2 -0.647139D-02 0.105414D+01 3 0.173791D-01 -0.688071D+00 0.941002D+00 4 -0.200349D+00 -0.130558D-01 0.594651D-02 0.140036D+00 Density Matrix for State 1 1 2 3 4 1 0.190829D+01 2 0.647136D-02 0.173762D+01 3 -0.173790D-01 0.688071D+00 0.169067D+00 4 0.200349D+00 0.130559D-01 -0.594666D-02 0.185019D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188656D+01 2 -0.165217D-07 0.139588D+01 3 0.220651D-07 -0.618689D-07 0.555034D+00 4 -0.150869D-06 0.644921D-07 -0.757802D-07 0.162527D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0001825 Derivative Coupling 0.0895057817 0.0056886542 0.0453009058 0.0378388717 0.0044514866 -0.0545206158 -0.0870597221 -0.0041521071 -0.0426187803 -0.0399969092 -0.0032436730 0.0516324344 -0.0086494953 -0.0032413817 0.0030575038 -0.0088554264 0.0014341231 0.0032393007 -0.0041860720 0.0001141773 0.0025217008 -0.0038115854 -0.0009582456 0.0023367320 0.0079928137 0.0019752920 -0.0028421467 0.0052308275 0.0007857201 -0.0028388029 0.0030688465 -0.0003103294 -0.0019955850 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0089220693 -0.0025437166 -0.0032726469 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference -0.0486597337 0.0000641610 -0.1439689455 -0.0648928605 -0.0060438317 0.0462766289 0.0421067751 -0.0030587861 0.1439739328 0.0708264043 0.0046781422 -0.0454611815 0.0219055727 0.0025593961 -0.0042633084 0.0208167971 0.0013211031 -0.0040420409 0.0014457965 -0.0015387465 0.0006817561 0.0005649046 0.0015473643 0.0011204123 -0.0176466864 0.0001324640 0.0035118539 -0.0020853914 -0.0019643210 -0.0005495018 -0.0000434460 0.0012447679 -0.0015131615 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0243381323 0.0010582868 0.0042335556 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State 0.0723611259 0.0023860805 0.0699022001 0.0403456829 0.0033831631 -0.0487710897 -0.0697499211 0.0119930420 -0.0879072951 -0.0390671290 0.0129982087 0.0646978461 -0.0119175954 -0.0028642578 0.0032653105 -0.0116839786 0.0006660602 0.0032324144 -0.0032541858 0.0005115439 0.0015850550 -0.0029916196 -0.0010232630 0.0013701019 0.0092767639 -0.0014477720 -0.0017663211 0.0037306080 -0.0011768564 -0.0026255957 -0.0008945294 -0.0134115686 -0.0054212607 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0138447783 -0.0120143806 0.0024386344 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.0237013922 0.0024502415 -0.0740667453 -0.0245471776 -0.0026606687 -0.0024944609 -0.0276431460 0.0089342560 0.0560666377 0.0317592752 0.0176763508 0.0192366646 0.0099879773 -0.0003048618 -0.0009979980 0.0091328185 0.0019871633 -0.0008096265 -0.0018083893 -0.0010272026 0.0022668111 -0.0024267150 0.0005241012 0.0024905142 -0.0083699225 -0.0013153080 0.0017455328 0.0016452166 -0.0031411774 -0.0031750975 -0.0009379753 -0.0121668006 -0.0069344222 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0104933540 -0.0109560939 0.0066721900 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos=-0.757 and it is: 2.430 rad or :139.23 degrees. The length**2 of DerCp is:0.0287 and GrDif is:0.0610 But the length of DerCp is:0.1693 and GrDif is:0.2470 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1693) and UGrDif(L=0.2470) is 139.23 degs Angle of Force (L=0.1146) and UGrDif(L=0.2470) is 44.49 degs Angle of Force (L=0.1146) and DerCp (L=0.1693) is 97.86 degs Projected Gradient of iVec State. -0.0013463648 -0.0012358350 -0.0075761583 -0.0057342729 -0.0015024703 0.0017266136 0.0001850024 0.0136227493 -0.0121451266 0.0103924082 0.0166505256 0.0163244885 0.0009962847 0.0000733668 -0.0001281236 0.0009952878 0.0001922394 -0.0002029740 -0.0000863651 -0.0000795672 0.0001994332 -0.0003601841 0.0001113645 0.0002506134 -0.0017828681 -0.0026683316 0.0012362203 -0.0003216701 -0.0023413419 -0.0009923536 -0.0028747132 -0.0127937852 -0.0046524823 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000625448 -0.0100289144 0.0059598494 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00515 MAX= 0.01665 Cartesian Forces: Max 0.074066745 RMS 0.015591982 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 80.0754470399 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F NBF= 24 NBsUse= 24 1.00D-04 NBFU= 24 Initial guess read from the read-write file. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=880279. SCF Done: E(RAM1) = 0.161257541806 A.U. after 11 cycles Convg = 0.5046D-08 -V/T = 1.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.130028024 RMS 0.039463309 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.161257541806 ONIOM: gridpoint 2 method: high system: model energy: -155.942320272592 ONIOM: gridpoint 3 method: low system: real energy: 0.132176472471 ONIOM: extrapolated energy = -155.971401341927 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1678) and UGrDif(L=0.2461) is 138.67 degs Angle of Force (L=0.1229) and UGrDif(L=0.2461) is 38.42 degs Angle of Force (L=0.1229) and DerCp (L=0.1678) is 100.25 degs Conical Intersection: SCoef= 0.00148292 EDif= -0.00018249 (' Scaled Projected Gradient of iVec State. ') -0.0000250531 -0.0000468092 -0.0002411177 -0.0000647354 -0.0000325495 0.0001046104 0.0000379875 0.0001521305 0.0002036892 0.0000544758 0.0000086853 -0.0001499252 0.0001272874 0.0000076367 -0.0000387629 0.0000234429 0.0000111031 -0.0000099247 0.0000323319 0.0000252341 0.0000290468 -0.0000624350 0.0000140691 -0.0000057597 -0.0000355584 -0.0000035467 0.0000127652 -0.0000456479 0.0000244306 -0.0000079612 -0.0000790765 -0.0000611317 -0.0000598209 0.0000179175 -0.0000166992 0.0000906810 0.0000554262 0.0000142801 -0.0000349153 -0.0000439710 0.0000400142 0.0000030055 0.0000668066 -0.0000878507 0.0001228385 -0.0000573149 -0.0000258387 -0.0000582194 -0.0000517801 0.0000045444 0.0000297501 0.0000498967 -0.0000277025 0.0000100202 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025053 0.000046809 0.000241118 2 6 0.000064735 0.000032549 -0.000104610 3 6 -0.000037988 -0.000152130 -0.000203689 4 6 -0.000054476 -0.000008685 0.000149925 5 1 -0.000127287 -0.000007637 0.000038763 6 1 -0.000023443 -0.000011103 0.000009925 7 1 -0.000032332 -0.000025234 -0.000029047 8 1 0.000062435 -0.000014069 0.000005760 9 1 0.000035558 0.000003547 -0.000012765 10 1 0.000045648 -0.000024431 0.000007961 11 6 0.000079076 0.000061132 0.000059821 12 1 -0.000017917 0.000016699 -0.000090681 13 1 -0.000055426 -0.000014280 0.000034915 14 1 0.000043971 -0.000040014 -0.000003006 15 6 -0.000066807 0.000087851 -0.000122838 16 1 0.000057315 0.000025839 0.000058219 17 1 0.000051780 -0.000004544 -0.000029750 18 1 -0.000049897 0.000027702 -0.000010020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241118 RMS 0.000070725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000181501 RMS 0.000053028 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 Eigenvalues --- 0.00060 0.00226 0.00770 0.01139 0.01345 Eigenvalues --- 0.01413 0.01576 0.01733 0.01940 0.02294 Eigenvalues --- 0.02912 0.04353 0.05949 0.06817 0.06993 Eigenvalues --- 0.07210 0.08109 0.12803 0.12917 0.14120 Eigenvalues --- 0.14921 0.15266 0.15385 0.15654 0.16000 Eigenvalues --- 0.16021 0.16032 0.16220 0.16774 0.20251 Eigenvalues --- 0.21805 0.22642 0.29606 0.30646 0.34017 Eigenvalues --- 0.34979 0.35461 0.36363 0.36565 0.37065 Eigenvalues --- 0.37223 0.37231 0.37258 0.37798 0.39153 Eigenvalues --- 0.40399 0.46242 0.714851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 83.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00392370 RMS(Int)= 0.00001371 Iteration 2 RMS(Cart)= 0.00001419 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72772 0.00016 0.00000 0.00017 0.00017 2.72789 R2 4.12217 0.00018 0.00000 0.00159 0.00159 4.12376 R3 4.11989 -0.00006 0.00000 0.00020 0.00020 4.12008 R4 2.02781 0.00000 0.00000 0.00004 0.00004 2.02785 R5 2.02766 0.00000 0.00000 0.00001 0.00001 2.02767 R6 5.11395 -0.00001 0.00000 0.00098 0.00098 5.11494 R7 4.16864 -0.00007 0.00000 0.00008 0.00008 4.16872 R8 2.02921 0.00008 0.00000 0.00017 0.00017 2.02937 R9 2.02991 0.00000 0.00000 -0.00004 -0.00004 2.02987 R10 4.67388 0.00005 0.00000 0.00071 0.00071 4.67459 R11 5.53984 0.00001 0.00000 0.01124 0.01124 5.55108 R12 2.75777 0.00018 0.00000 0.00026 0.00026 2.75803 R13 5.17438 -0.00006 0.00000 -0.00017 -0.00017 5.17421 R14 5.24303 -0.00006 0.00000 0.00099 0.00099 5.24402 R15 2.03129 -0.00002 0.00000 -0.00002 -0.00002 2.03127 R16 2.76329 0.00017 0.00000 0.00027 0.00027 2.76356 R17 4.67681 0.00007 0.00000 0.00153 0.00153 4.67834 R18 4.67821 0.00003 0.00000 0.00022 0.00022 4.67844 R19 2.03421 0.00005 0.00000 0.00014 0.00014 2.03435 R20 2.75740 0.00003 0.00000 -0.00018 -0.00018 2.75723 R21 5.27564 0.00001 0.00000 0.00281 0.00281 5.27845 R22 5.22242 -0.00002 0.00000 0.00047 0.00047 5.22289 R23 2.11387 -0.00009 0.00000 -0.00021 -0.00021 2.11366 R24 2.12123 -0.00007 0.00000 -0.00009 -0.00009 2.12115 R25 2.11773 -0.00006 0.00000 -0.00007 -0.00007 2.11766 R26 2.11390 -0.00008 0.00000 -0.00016 -0.00016 2.11373 R27 2.11492 -0.00004 0.00000 -0.00008 -0.00008 2.11484 R28 2.12159 -0.00004 0.00000 0.00002 0.00002 2.12162 A1 2.08192 0.00000 0.00000 0.00004 0.00004 2.08196 A2 2.08172 -0.00001 0.00000 0.00004 0.00004 2.08176 A3 1.99314 -0.00002 0.00000 -0.00013 -0.00013 1.99300 A4 2.08328 0.00003 0.00000 0.00010 0.00010 2.08338 A5 2.08105 -0.00002 0.00000 -0.00032 -0.00032 2.08073 A6 2.04825 -0.00003 0.00000 -0.00016 -0.00016 2.04808 A7 2.04595 0.00001 0.00000 0.00009 0.00009 2.04604 A8 2.11654 0.00001 0.00000 0.00041 0.00041 2.11694 A9 2.00735 -0.00002 0.00000 -0.00009 -0.00009 2.00726 A10 2.04360 0.00002 0.00000 -0.00040 -0.00040 2.04320 A11 2.10880 -0.00002 0.00000 -0.00003 -0.00003 2.10877 A12 2.05181 -0.00001 0.00000 -0.00016 -0.00016 2.05165 A13 1.93856 0.00001 0.00000 0.00012 0.00012 1.93868 A14 1.92558 0.00001 0.00000 0.00029 0.00029 1.92586 A15 1.95443 -0.00001 0.00000 0.00011 0.00011 1.95454 A16 1.88570 -0.00001 0.00000 -0.00013 -0.00013 1.88557 A17 1.88326 0.00000 0.00000 -0.00016 -0.00016 1.88309 A18 1.87362 -0.00001 0.00000 -0.00025 -0.00025 1.87337 A19 1.94890 0.00002 0.00000 0.00037 0.00037 1.94927 A20 1.95864 0.00003 0.00000 0.00065 0.00065 1.95929 A21 1.88652 0.00004 0.00000 -0.00006 -0.00006 1.88645 A22 1.88681 -0.00001 0.00000 0.00000 -0.00001 1.88680 A23 1.89632 -0.00004 0.00000 -0.00048 -0.00048 1.89584 A24 1.88480 -0.00005 0.00000 -0.00054 -0.00054 1.88427 D1 -2.66091 0.00007 0.00000 0.00212 0.00212 -2.65879 D2 0.07572 0.00002 0.00000 0.00103 0.00103 0.07675 D3 -0.06811 0.00003 0.00000 0.00197 0.00197 -0.06614 D4 2.66852 -0.00002 0.00000 0.00088 0.00088 2.66940 D5 0.00782 0.00002 0.00000 0.00229 0.00229 0.01011 D6 2.72285 -0.00001 0.00000 0.00076 0.00076 2.72360 D7 -2.61557 0.00002 0.00000 0.00146 0.00146 -2.61411 D8 0.09946 -0.00001 0.00000 -0.00008 -0.00008 0.09938 D9 -2.92929 0.00000 0.00000 0.00880 0.00880 -2.92049 D10 -0.80753 0.00002 0.00000 0.00952 0.00952 -0.79801 D11 1.26900 0.00001 0.00000 0.00921 0.00921 1.27821 D12 0.71985 -0.00001 0.00000 0.00793 0.00793 0.72779 D13 2.84161 0.00001 0.00000 0.00866 0.00866 2.85027 D14 -1.36505 0.00000 0.00000 0.00835 0.00834 -1.35670 D15 3.09885 0.00001 0.00000 0.00184 0.00184 3.10070 D16 -1.09375 0.00001 0.00000 0.00194 0.00194 -1.09180 D17 0.99198 0.00001 0.00000 0.00189 0.00189 0.99388 D18 -0.47124 -0.00001 0.00000 0.00025 0.00025 -0.47099 D19 1.61935 -0.00001 0.00000 0.00035 0.00035 1.61969 D20 -2.57811 -0.00002 0.00000 0.00030 0.00030 -2.57781 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.017412 0.001800 NO RMS Displacement 0.003925 0.001200 NO Predicted change in Energy=-6.802068D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186839 -0.072228 0.644054 2 6 0 -0.271053 -0.050948 -0.724773 3 6 0 1.931214 0.059874 -0.660441 4 6 0 2.358223 0.102173 0.734541 5 1 0 0.040031 0.793972 1.260231 6 1 0 0.187250 -1.000143 1.182849 7 1 0 -0.546147 -0.972553 -1.202497 8 1 0 -0.686511 0.855320 -1.124643 9 1 0 2.015631 -0.881556 -1.172301 10 1 0 2.739493 -0.811181 1.158028 11 6 0 2.774359 1.357287 1.351294 12 1 0 3.026658 1.210672 2.431058 13 1 0 3.683871 1.763586 0.833965 14 1 0 1.975926 2.141022 1.287620 15 6 0 2.021837 1.240496 -1.518677 16 1 0 1.451687 1.103767 -2.471235 17 1 0 1.638545 2.162463 -1.013202 18 1 0 3.103509 1.407207 -1.769025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443539 0.000000 3 C 2.182201 2.205992 0.000000 4 C 2.180255 3.011002 1.459486 0.000000 5 H 1.073093 2.179657 2.793645 2.475672 0.000000 6 H 1.072999 2.179458 2.750048 2.475723 1.801807 7 H 2.181193 1.073896 2.738074 3.652741 3.086948 8 H 2.179765 1.074161 2.775014 3.646122 2.493843 9 H 2.701599 2.473684 1.074904 2.172818 3.553534 10 H 2.706707 3.631292 2.172299 1.076534 3.142302 11 C 3.039565 3.945594 2.537962 1.459063 2.793236 12 H 3.592184 4.735594 3.475873 2.133950 3.234875 13 H 3.954176 4.622079 2.864906 2.127797 3.794657 14 H 2.917787 3.728722 2.850984 2.146846 2.358597 15 C 3.125359 2.748719 1.462413 2.546748 3.442277 16 H 3.561998 2.711333 2.144442 3.478792 4.001573 17 H 3.138118 2.937506 2.151970 2.795950 3.097824 18 H 4.064313 3.821563 2.102032 2.920001 4.351707 6 7 8 9 10 6 H 0.000000 7 H 2.495698 0.000000 8 H 3.087186 1.834907 0.000000 9 H 2.983919 2.563572 3.212566 0.000000 10 H 2.559349 4.048895 4.441320 2.441181 0.000000 11 C 3.504138 4.793304 4.284840 3.457835 2.177343 12 H 3.808933 5.543837 5.153340 4.287632 2.406441 13 H 4.470601 5.433846 4.874560 3.715495 2.761574 14 H 3.616248 4.717614 3.815837 3.897276 3.052103 15 C 3.960356 3.404718 2.763833 2.150144 3.448066 16 H 4.401996 3.148356 2.539080 2.438599 4.300816 17 H 4.114726 3.825838 2.669630 3.071409 3.843031 18 H 4.797235 4.393655 3.883820 2.603457 3.690717 11 12 13 14 15 11 C 0.000000 12 H 1.118499 0.000000 13 H 1.122462 1.813380 0.000000 14 H 1.120620 1.810260 1.807024 0.000000 15 C 2.969287 4.075654 2.927610 2.947602 0.000000 16 H 4.052834 5.150188 4.042567 3.934426 1.118540 17 H 2.743943 3.833496 2.784688 2.325525 1.119125 18 H 3.138029 4.205381 2.690610 3.339612 1.122711 16 17 18 16 H 0.000000 17 H 1.811522 0.000000 18 H 1.820354 1.813229 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4501447 2.9307664 2.1453553 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.7210518589 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884035. SCF Done: E(RAM1) = 0.132231851063 A.U. after 12 cycles Convg = 0.3992D-08 -V/T = 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.114262438 RMS 0.036764759 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1791136230 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.390D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU -0.000002 UV 0.000000 TOTAL -155.942411 ITN= 1 MaxIt=128 E= -155.9424084014 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9424065642 DE= 1.84D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9424044948 DE= 2.07D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9424034925 DE= 1.00D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9424028853 DE= 6.07D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9424026271 DE= 2.58D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9424024751 DE= 1.52D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9424024063 DE= 6.88D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9424023676 DE= 3.87D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt=128 E= -155.9424023494 DE= 1.83D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt=128 E= -155.9424023396 DE= 9.80D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.189989D+01 2 0.110020D-01 0.156718D+01 3 -0.887382D-02 0.122674D+01 0.359553D+00 4 0.947454D-01 0.222209D-01 -0.283735D-02 0.173374D+00 Density Matrix for State 1 1 2 3 4 1 0.187312D+01 2 -0.110019D-01 0.122458D+01 3 0.887390D-02 -0.122674D+01 0.750763D+00 4 -0.947456D-01 -0.222208D-01 0.283745D-02 0.151544D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188650D+01 2 0.293687D-07 0.139588D+01 3 0.420910D-07 -0.994089D-07 0.555158D+00 4 -0.976693D-07 0.469727D-07 0.512193D-07 0.162459D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0000846 Derivative Coupling 0.0604804314 0.0047277155 -0.0026528827 0.0132732297 0.0020193866 -0.0322326592 -0.0603173594 -0.0042607633 0.0048726362 -0.0133977566 -0.0014021388 0.0300778857 -0.0010202949 -0.0019768232 0.0013398095 -0.0015279519 0.0015515513 0.0015532748 -0.0030906102 -0.0003425629 0.0022912313 -0.0029897262 -0.0003648793 0.0022409860 0.0016851888 0.0016690197 -0.0013708104 0.0037644241 0.0001065258 -0.0025084761 0.0025350678 0.0000919655 -0.0020785668 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0006053574 -0.0018189968 -0.0015324284 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference 0.1404850485 0.0062975576 0.1700302866 0.0962364972 0.0101043098 -0.0993269018 -0.1323009666 -0.0020501669 -0.1670180898 -0.1035694694 -0.0075362376 0.0954122025 -0.0279140062 -0.0058271180 0.0069432639 -0.0270914070 0.0004552885 0.0069282408 -0.0059510019 0.0014031116 0.0022853306 -0.0046782979 -0.0023499616 0.0016508583 0.0235012205 0.0020876374 -0.0060581558 0.0076028301 0.0025233769 -0.0027215901 0.0034501078 -0.0013796130 -0.0009660411 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0302294447 -0.0037281848 -0.0071594042 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State -0.0222686646 -0.0006987248 -0.0869850230 -0.0401977214 -0.0045786693 0.0239975562 0.0175676950 0.0113292837 0.0674969754 0.0481060396 0.0192210406 -0.0056456636 0.0129443950 0.0013164181 -0.0023312196 0.0122779936 0.0010959667 -0.0022393934 0.0004112543 -0.0010065681 0.0007456985 -0.0003572493 0.0009022595 0.0011204549 -0.0113063573 -0.0024111534 0.0030118345 -0.0010681719 -0.0034539685 -0.0015435273 -0.0026559880 -0.0121620981 -0.0057018039 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0134532251 -0.0095537865 0.0080741113 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.1182163839 0.0055988329 0.0830452636 0.0560387758 0.0055256405 -0.0753293456 -0.1147332715 0.0092791169 -0.0995211144 -0.0554634298 0.0116848031 0.0897665388 -0.0149696112 -0.0045106999 0.0046120443 -0.0148134133 0.0015512552 0.0046888474 -0.0055397476 0.0003965435 0.0030310292 -0.0050355471 -0.0014477021 0.0027713132 0.0121948632 -0.0003235160 -0.0030463213 0.0065346582 -0.0009305916 -0.0042651174 0.0007941199 -0.0135417111 -0.0066678450 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0167762196 -0.0132819713 0.0009147071 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos= 0.665 and it is: 0.843 rad or : 48.29 degrees. The length**2 of DerCp is:0.0098 and GrDif is:0.1366 But the length of DerCp is:0.0988 and GrDif is:0.3696 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0988) and UGrDif(L=0.3696) is 48.29 degs Angle of Force (L=0.2563) and UGrDif(L=0.3696) is 14.66 degs Angle of Force (L=0.2563) and DerCp (L=0.0988) is 37.16 degs Projected Gradient of iVec State. -0.0013380542 -0.0011987574 -0.0075506834 -0.0057762334 -0.0014109281 0.0016894478 0.0002531182 0.0134332834 -0.0121468867 0.0104291739 0.0167842167 0.0164140350 0.0009419567 0.0000689287 -0.0001203647 0.0010127858 0.0001969613 -0.0001876432 -0.0000983271 -0.0001223482 0.0001537079 -0.0003583701 0.0000908104 0.0002749510 -0.0017906000 -0.0026495113 0.0012267437 -0.0002858713 -0.0023791637 -0.0009955433 -0.0028906985 -0.0128568637 -0.0046598347 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000988799 -0.0099566282 0.0059020706 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00516 MAX= 0.01678 Cartesian Forces: Max 0.118216384 RMS 0.034871488 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 80.0720207600 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F NBF= 24 NBsUse= 24 1.00D-04 NBFU= 24 Initial guess read from the read-write file. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=880279. SCF Done: E(RAM1) = 0.161325575612 A.U. after 12 cycles Convg = 0.1853D-08 -V/T = 1.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.130199192 RMS 0.039485357 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.161325575612 ONIOM: gridpoint 2 method: high system: model energy: -155.942402334906 ONIOM: gridpoint 3 method: low system: real energy: 0.132231851063 ONIOM: extrapolated energy = -155.971496059454 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0984) and UGrDif(L=0.3666) is 48.99 degs Angle of Force (L=0.2426) and UGrDif(L=0.3666) is 14.99 degs Angle of Force (L=0.2426) and DerCp (L=0.0984) is 34.00 degs Conical Intersection: SCoef= 0.00046139 EDif= -0.00008457 (' Scaled Projected Gradient of iVec State. ') 0.0000989045 -0.0000194758 0.0000954792 0.0000452173 0.0000767082 -0.0000386190 -0.0000032068 -0.0001134538 -0.0000672157 -0.0000475585 0.0001301734 0.0000832061 0.0000181918 -0.0000024960 -0.0000222996 -0.0000021360 0.0000109669 0.0000129141 0.0000169141 -0.0000141777 -0.0000182347 -0.0000548392 -0.0000094701 0.0000101606 0.0000040122 0.0000042866 0.0000075673 -0.0000113964 -0.0000049219 -0.0000070462 -0.0000950871 -0.0001723058 -0.0000549524 0.0000046462 0.0000122223 0.0000136668 0.0000224013 0.0000244991 -0.0000113914 -0.0000014693 0.0000288223 0.0000047455 -0.0000154302 -0.0000311585 0.0000321598 -0.0000090123 0.0000203861 -0.0000173334 0.0000041473 0.0000398418 -0.0000124655 0.0000257011 0.0000195528 -0.0000103415 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098904 0.000019476 -0.000095479 2 6 -0.000045217 -0.000076708 0.000038619 3 6 0.000003207 0.000113454 0.000067216 4 6 0.000047559 -0.000130173 -0.000083206 5 1 -0.000018192 0.000002496 0.000022300 6 1 0.000002136 -0.000010967 -0.000012914 7 1 -0.000016914 0.000014178 0.000018235 8 1 0.000054839 0.000009470 -0.000010161 9 1 -0.000004012 -0.000004287 -0.000007567 10 1 0.000011396 0.000004922 0.000007046 11 6 0.000095087 0.000172306 0.000054952 12 1 -0.000004646 -0.000012222 -0.000013667 13 1 -0.000022401 -0.000024499 0.000011391 14 1 0.000001469 -0.000028822 -0.000004746 15 6 0.000015430 0.000031159 -0.000032160 16 1 0.000009012 -0.000020386 0.000017333 17 1 -0.000004147 -0.000039842 0.000012466 18 1 -0.000025701 -0.000019553 0.000010341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172306 RMS 0.000048651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115062 RMS 0.000026875 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 Eigenvalues --- 0.00066 0.00228 0.00787 0.01021 0.01271 Eigenvalues --- 0.01391 0.01574 0.01737 0.01981 0.02250 Eigenvalues --- 0.02888 0.04336 0.06067 0.06825 0.07001 Eigenvalues --- 0.07222 0.07973 0.12934 0.13503 0.14123 Eigenvalues --- 0.15134 0.15408 0.15535 0.15975 0.16006 Eigenvalues --- 0.16008 0.16145 0.16598 0.16939 0.20421 Eigenvalues --- 0.21713 0.22568 0.30239 0.30662 0.34055 Eigenvalues --- 0.34970 0.35868 0.36483 0.37001 0.37072 Eigenvalues --- 0.37218 0.37230 0.37298 0.37793 0.39248 Eigenvalues --- 0.40069 0.47502 0.726271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 78.08 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00152376 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72789 -0.00006 0.00000 -0.00003 -0.00003 2.72786 R2 4.12376 -0.00003 0.00000 0.00012 0.00012 4.12388 R3 4.12008 0.00004 0.00000 0.00060 0.00060 4.12069 R4 2.02785 0.00002 0.00000 0.00002 0.00002 2.02788 R5 2.02767 0.00000 0.00000 0.00001 0.00001 2.02768 R6 5.11494 0.00004 0.00000 0.00105 0.00105 5.11598 R7 4.16872 0.00004 0.00000 0.00004 0.00004 4.16876 R8 2.02937 -0.00005 0.00000 -0.00004 -0.00004 2.02933 R9 2.02987 0.00001 0.00000 0.00001 0.00001 2.02988 R10 4.67459 -0.00002 0.00000 -0.00023 -0.00023 4.67435 R11 5.55108 0.00001 0.00000 -0.00315 -0.00315 5.54793 R12 2.75803 -0.00003 0.00000 0.00005 0.00005 2.75808 R13 5.17421 0.00005 0.00000 0.00112 0.00112 5.17533 R14 5.24402 -0.00002 0.00000 -0.00165 -0.00166 5.24236 R15 2.03127 0.00002 0.00000 0.00001 0.00001 2.03129 R16 2.76356 -0.00005 0.00000 -0.00005 -0.00005 2.76351 R17 4.67834 0.00000 0.00000 0.00092 0.00092 4.67926 R18 4.67844 0.00001 0.00000 0.00015 0.00015 4.67859 R19 2.03435 -0.00002 0.00000 0.00000 0.00000 2.03436 R20 2.75723 0.00012 0.00000 0.00019 0.00019 2.75742 R21 5.27845 0.00004 0.00000 0.00144 0.00144 5.27989 R22 5.22289 -0.00002 0.00000 -0.00176 -0.00176 5.22113 R23 2.11366 -0.00001 0.00000 -0.00005 -0.00005 2.11361 R24 2.12115 -0.00003 0.00000 -0.00006 -0.00006 2.12109 R25 2.11766 -0.00002 0.00000 -0.00005 -0.00005 2.11762 R26 2.11373 -0.00002 0.00000 -0.00006 -0.00006 2.11367 R27 2.11484 -0.00003 0.00000 -0.00003 -0.00003 2.11481 R28 2.12162 -0.00003 0.00000 -0.00006 -0.00006 2.12156 A1 2.08196 0.00004 0.00000 0.00018 0.00018 2.08214 A2 2.08176 -0.00003 0.00000 -0.00016 -0.00016 2.08161 A3 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A4 2.08338 -0.00002 0.00000 0.00003 0.00003 2.08341 A5 2.08073 0.00001 0.00000 0.00008 0.00008 2.08081 A6 2.04808 0.00001 0.00000 0.00006 0.00006 2.04814 A7 2.04604 -0.00002 0.00000 -0.00009 -0.00009 2.04595 A8 2.11694 0.00003 0.00000 -0.00003 -0.00003 2.11691 A9 2.00726 -0.00002 0.00000 -0.00007 -0.00007 2.00719 A10 2.04320 0.00000 0.00000 -0.00002 -0.00002 2.04318 A11 2.10877 0.00000 0.00000 -0.00011 -0.00011 2.10866 A12 2.05165 0.00000 0.00000 -0.00005 -0.00005 2.05160 A13 1.93868 -0.00001 0.00000 -0.00002 -0.00002 1.93866 A14 1.92586 -0.00001 0.00000 -0.00002 -0.00002 1.92584 A15 1.95454 -0.00002 0.00000 -0.00011 -0.00011 1.95442 A16 1.88557 0.00001 0.00000 0.00003 0.00003 1.88560 A17 1.88309 0.00002 0.00000 0.00007 0.00007 1.88316 A18 1.87337 0.00002 0.00000 0.00007 0.00007 1.87344 A19 1.94927 -0.00002 0.00000 -0.00005 -0.00005 1.94922 A20 1.95929 -0.00005 0.00000 -0.00022 -0.00022 1.95906 A21 1.88645 -0.00001 0.00000 0.00013 0.00013 1.88658 A22 1.88680 0.00003 0.00000 0.00006 0.00006 1.88686 A23 1.89584 0.00001 0.00000 0.00004 0.00004 1.89588 A24 1.88427 0.00003 0.00000 0.00006 0.00006 1.88432 D1 -2.65879 -0.00002 0.00000 0.00031 0.00031 -2.65848 D2 0.07675 0.00000 0.00000 0.00077 0.00077 0.07752 D3 -0.06614 0.00000 0.00000 0.00035 0.00035 -0.06579 D4 2.66940 0.00002 0.00000 0.00081 0.00081 2.67021 D5 0.01011 -0.00002 0.00000 -0.00046 -0.00046 0.00964 D6 2.72360 -0.00001 0.00000 -0.00095 -0.00095 2.72266 D7 -2.61411 -0.00001 0.00000 -0.00005 -0.00005 -2.61416 D8 0.09938 0.00000 0.00000 -0.00053 -0.00053 0.09885 D9 -2.92049 -0.00001 0.00000 -0.00297 -0.00297 -2.92346 D10 -0.79801 -0.00002 0.00000 -0.00309 -0.00309 -0.80110 D11 1.27821 -0.00001 0.00000 -0.00307 -0.00307 1.27514 D12 0.72779 0.00000 0.00000 -0.00256 -0.00256 0.72523 D13 2.85027 -0.00001 0.00000 -0.00268 -0.00268 2.84759 D14 -1.35670 0.00000 0.00000 -0.00266 -0.00266 -1.35936 D15 3.10070 -0.00001 0.00000 -0.00042 -0.00042 3.10028 D16 -1.09180 -0.00001 0.00000 -0.00041 -0.00041 -1.09222 D17 0.99388 0.00000 0.00000 -0.00041 -0.00041 0.99346 D18 -0.47099 0.00000 0.00000 -0.00090 -0.00090 -0.47189 D19 1.61969 0.00000 0.00000 -0.00089 -0.00089 1.61881 D20 -2.57781 0.00001 0.00000 -0.00089 -0.00089 -2.57870 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006134 0.001800 NO RMS Displacement 0.001524 0.001200 NO Predicted change in Energy=-2.055198D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186461 -0.071647 0.644046 2 6 0 -0.271325 -0.051723 -0.724818 3 6 0 1.930912 0.060068 -0.660489 4 6 0 2.358233 0.101944 0.734439 5 1 0 0.039784 0.795120 1.259478 6 1 0 0.186707 -0.999098 1.183647 7 1 0 -0.546755 -0.973723 -1.201538 8 1 0 -0.686015 0.854347 -1.125947 9 1 0 2.015581 -0.881166 -1.172684 10 1 0 2.739511 -0.811572 1.157574 11 6 0 2.775184 1.356912 1.351181 12 1 0 3.027219 1.210199 2.430964 13 1 0 3.685021 1.762504 0.833935 14 1 0 1.977246 2.141095 1.287272 15 6 0 2.021417 1.240940 -1.518352 16 1 0 1.453587 1.103326 -2.472130 17 1 0 1.635298 2.162015 -1.013441 18 1 0 3.103295 1.409686 -1.766292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443521 0.000000 3 C 2.182262 2.206011 0.000000 4 C 2.180573 3.011249 1.459514 0.000000 5 H 1.073105 2.179762 2.793374 2.476159 0.000000 6 H 1.073003 2.179347 2.750440 2.475804 1.801819 7 H 2.181176 1.073876 2.738667 3.652948 3.086978 8 H 2.179805 1.074167 2.774138 3.646176 2.494102 9 H 2.702130 2.473560 1.074911 2.172794 3.553747 10 H 2.707262 3.631240 2.172312 1.076534 3.143305 11 C 3.040116 3.946548 2.537994 1.459166 2.793999 12 H 3.592508 4.736223 3.475885 2.134003 3.235651 13 H 3.954756 4.623181 2.865046 2.127846 3.795349 14 H 2.918369 3.730017 2.850718 2.146838 2.359276 15 C 3.125046 2.749061 1.462388 2.546729 3.441216 16 H 3.563246 2.713403 2.144357 3.478971 4.002341 17 H 3.136182 2.935839 2.151777 2.796716 3.095195 18 H 4.063496 3.822100 2.102082 2.918727 4.349492 6 7 8 9 10 6 H 0.000000 7 H 2.495540 0.000000 8 H 3.087252 1.834925 0.000000 9 H 2.985127 2.564170 3.211357 0.000000 10 H 2.559815 4.048611 4.441169 2.441111 0.000000 11 C 3.504150 4.794113 4.285864 3.457728 2.177403 12 H 3.808583 5.544176 5.154256 4.287599 2.406628 13 H 4.470676 5.434890 4.875638 3.715177 2.761268 14 H 3.616294 4.718777 3.817369 3.897039 3.052231 15 C 3.960395 3.405967 2.762901 2.150082 3.448049 16 H 4.403394 3.151176 2.540099 2.437745 4.300603 17 H 4.113180 3.824866 2.666674 3.070981 3.843802 18 H 4.796964 4.395732 3.882952 2.604514 3.689894 11 12 13 14 15 11 C 0.000000 12 H 1.118472 0.000000 13 H 1.122431 1.813352 0.000000 14 H 1.120594 1.810261 1.807025 0.000000 15 C 2.969147 4.075498 2.927946 2.946821 0.000000 16 H 4.053225 5.150541 4.042757 3.935008 1.118508 17 H 2.745718 3.835014 2.788148 2.326080 1.119108 18 H 3.135136 4.202683 2.687762 3.335745 1.122680 16 17 18 16 H 0.000000 17 H 1.811523 0.000000 18 H 1.820330 1.813229 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4512946 2.9298915 2.1450130 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.7186495910 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884035. SCF Done: E(RAM1) = 0.132211246464 A.U. after 11 cycles Convg = 0.8494D-08 -V/T = 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.114273194 RMS 0.036767257 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1753867580 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.391D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -155.942442 ITN= 1 MaxIt=128 E= -155.9424412229 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9424405279 DE= 6.95D-07 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9424404628 DE= 6.51D-08 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9424403275 DE= 1.35D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9424402698 DE= 5.77D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9424402315 DE= 3.83D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9424402115 DE= 2.00D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9424401995 DE= 1.20D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9424401929 DE= 6.62D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.190941D+01 2 0.405303D-02 0.177317D+01 3 -0.190486D-01 0.412471D+00 0.129921D+00 4 0.223484D+00 0.805054D-02 -0.659929D-02 0.187501D+00 Density Matrix for State 1 1 2 3 4 1 0.186354D+01 2 -0.405278D-02 0.101850D+01 3 0.190487D-01 -0.412471D+00 0.980418D+00 4 -0.223484D+00 -0.805029D-02 0.659922D-02 0.137538D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188647D+01 2 0.124371D-06 0.139584D+01 3 0.142001D-07 -0.149175D-07 0.555169D+00 4 0.715429D-07 0.125685D-06 -0.372702D-07 0.162520D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0000299 Derivative Coupling 0.0925867444 0.0055653856 0.0601377161 0.0441449777 0.0050359677 -0.0582709410 -0.0895070071 -0.0037172798 -0.0575075668 -0.0468853765 -0.0036907681 0.0553641593 -0.0108729763 -0.0034714827 0.0034498331 -0.0109092097 0.0012357155 0.0035830615 -0.0042779073 0.0002814196 0.0023956227 -0.0037606630 -0.0011022540 0.0021424488 0.0097348805 0.0019109883 -0.0031521102 0.0053376250 0.0009917467 -0.0027070482 0.0029999413 -0.0004411616 -0.0017793958 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0114089710 -0.0025982771 -0.0036557796 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference 0.0079872336 -0.0025477975 0.1202788013 0.0465771028 0.0039755732 -0.0210313318 -0.0027205121 0.0047747477 -0.1214588664 -0.0513309973 -0.0031180155 0.0214941196 -0.0176061676 -0.0011001370 0.0027960204 -0.0163330635 -0.0019445778 0.0024872512 0.0004322770 0.0014546579 -0.0017769490 0.0011450065 -0.0010832667 -0.0021301365 0.0136704064 -0.0010002822 -0.0021573968 -0.0002932507 0.0015705328 0.0017983194 -0.0013281256 -0.0010802031 0.0023658090 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0198000904 0.0000987681 -0.0026656404 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State 0.0439700784 0.0037535152 -0.0621170261 -0.0153787363 -0.0015990928 -0.0151499744 -0.0472444231 0.0079922942 0.0447149078 0.0219899624 0.0169298499 0.0313006463 0.0077767897 -0.0010459985 -0.0002399619 0.0069012606 0.0022907561 -0.0000272322 -0.0027910609 -0.0010158013 0.0027884163 -0.0032518441 0.0002857598 0.0029984800 -0.0063835556 -0.0008703740 0.0010625016 0.0028822332 -0.0029740476 -0.0038045007 -0.0002428979 -0.0122593699 -0.0073549103 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0082278064 -0.0114874911 0.0058286534 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.0519573120 0.0012057177 0.0581617752 0.0311983665 0.0023764804 -0.0361813062 -0.0499649352 0.0127670419 -0.0767439585 -0.0293410349 0.0138118344 0.0527947659 -0.0098293779 -0.0021461355 0.0025560585 -0.0094318029 0.0003461782 0.0024600190 -0.0023587839 0.0004388566 0.0010114673 -0.0021068376 -0.0007975068 0.0008683435 0.0072868508 -0.0018706562 -0.0010948952 0.0025889826 -0.0014035148 -0.0020061813 -0.0015710234 -0.0133395730 -0.0049891013 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0115722840 -0.0113887230 0.0031630131 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos= 0.642 and it is: 0.874 rad or : 50.06 degrees. The length**2 of DerCp is:0.0348 and GrDif is:0.0363 But the length of DerCp is:0.1866 and GrDif is:0.1904 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1866) and UGrDif(L=0.1904) is 50.06 degs Angle of Force (L=0.1467) and UGrDif(L=0.1904) is 36.69 degs Angle of Force (L=0.1467) and DerCp (L=0.1866) is 21.89 degs Projected Gradient of iVec State. -0.0013525228 -0.0011805793 -0.0075625533 -0.0057758744 -0.0014799723 0.0016945595 0.0002203365 0.0135305788 -0.0121538566 0.0104317256 0.0166933851 0.0163997704 0.0009349117 0.0000690259 -0.0001053776 0.0010085060 0.0001889130 -0.0001915913 -0.0001121602 -0.0001096752 0.0001680909 -0.0003385600 0.0001041620 0.0002602717 -0.0017852112 -0.0026561442 0.0012294981 -0.0002806718 -0.0023757929 -0.0009965253 -0.0028695435 -0.0128039675 -0.0046452861 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000809359 -0.0099799334 0.0059029997 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00516 MAX= 0.01669 Cartesian Forces: Max 0.076743959 RMS 0.019965190 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 80.0704552799 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F NBF= 24 NBsUse= 24 1.00D-04 NBFU= 24 Initial guess read from the read-write file. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=880279. SCF Done: E(RAM1) = 0.161303309226 A.U. after 11 cycles Convg = 0.2939D-08 -V/T = 1.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.130213857 RMS 0.039487408 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.161303309226 ONIOM: gridpoint 2 method: high system: model energy: -155.942440189000 ONIOM: gridpoint 3 method: low system: real energy: 0.132211246464 ONIOM: extrapolated energy = -155.971532251762 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1849) and UGrDif(L=0.1906) is 50.55 degs Angle of Force (L=0.1298) and UGrDif(L=0.1906) is 38.41 degs Angle of Force (L=0.1298) and DerCp (L=0.1849) is 12.14 degs Conical Intersection: SCoef= 0.00031375 EDif= -0.00002990 (' Scaled Projected Gradient of iVec State. ') 0.0000212626 -0.0000015205 0.0000368555 0.0000132109 0.0000051775 0.0000047888 0.0000231109 0.0000014411 -0.0000346378 -0.0000364384 0.0000256184 0.0000186987 0.0000173975 -0.0000015732 -0.0000095410 0.0000010727 0.0000025313 0.0000068693 0.0000055117 -0.0000018725 -0.0000052511 -0.0000337740 0.0000038679 -0.0000037930 0.0000018522 0.0000010215 0.0000082357 -0.0000074395 -0.0000051477 -0.0000081422 -0.0000403266 -0.0000773266 -0.0000165096 0.0000015376 0.0000127121 0.0000000226 0.0000116192 0.0000208372 0.0000006486 0.0000039693 0.0000156698 0.0000040775 0.0000057156 -0.0000411568 0.0000169393 0.0000020757 0.0000147460 -0.0000031311 0.0000008491 0.0000119028 -0.0000083377 0.0000087934 0.0000130717 -0.0000077925 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021263 0.000001521 -0.000036856 2 6 -0.000013211 -0.000005177 -0.000004789 3 6 -0.000023111 -0.000001441 0.000034638 4 6 0.000036438 -0.000025618 -0.000018699 5 1 -0.000017398 0.000001573 0.000009541 6 1 -0.000001073 -0.000002531 -0.000006869 7 1 -0.000005512 0.000001873 0.000005251 8 1 0.000033774 -0.000003868 0.000003793 9 1 -0.000001852 -0.000001021 -0.000008236 10 1 0.000007440 0.000005148 0.000008142 11 6 0.000040327 0.000077327 0.000016510 12 1 -0.000001538 -0.000012712 -0.000000023 13 1 -0.000011619 -0.000020837 -0.000000649 14 1 -0.000003969 -0.000015670 -0.000004077 15 6 -0.000005716 0.000041157 -0.000016939 16 1 -0.000002076 -0.000014746 0.000003131 17 1 -0.000000849 -0.000011903 0.000008338 18 1 -0.000008793 -0.000013072 0.000007792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077327 RMS 0.000019083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033935 RMS 0.000010748 Search for a local minimum. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 Eigenvalues --- 0.00079 0.00228 0.00710 0.00828 0.01271 Eigenvalues --- 0.01452 0.01618 0.01742 0.02072 0.02179 Eigenvalues --- 0.02868 0.04462 0.06082 0.06825 0.07001 Eigenvalues --- 0.07218 0.07985 0.12835 0.13047 0.14127 Eigenvalues --- 0.15228 0.15271 0.15525 0.15790 0.16012 Eigenvalues --- 0.16022 0.16119 0.16170 0.16654 0.20531 Eigenvalues --- 0.22194 0.22520 0.30264 0.30667 0.34106 Eigenvalues --- 0.34982 0.35946 0.36527 0.36671 0.37048 Eigenvalues --- 0.37223 0.37232 0.37259 0.38160 0.39615 Eigenvalues --- 0.41165 0.47557 0.720091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 69.98 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056946 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72786 -0.00001 0.00000 -0.00002 -0.00002 2.72784 R2 4.12388 -0.00003 0.00000 -0.00008 -0.00008 4.12380 R3 4.12069 0.00002 0.00000 0.00058 0.00058 4.12127 R4 2.02788 0.00001 0.00000 0.00002 0.00002 2.02789 R5 2.02768 -0.00001 0.00000 0.00000 0.00000 2.02768 R6 5.11598 0.00002 0.00000 0.00079 0.00079 5.11677 R7 4.16876 0.00001 0.00000 -0.00021 -0.00021 4.16854 R8 2.02933 -0.00001 0.00000 -0.00001 -0.00001 2.02932 R9 2.02988 -0.00001 0.00000 -0.00004 -0.00004 2.02984 R10 4.67435 0.00000 0.00000 0.00009 0.00009 4.67444 R11 5.54793 -0.00001 0.00000 -0.00220 -0.00220 5.54574 R12 2.75808 0.00000 0.00000 0.00007 0.00007 2.75815 R13 5.17533 0.00001 0.00000 0.00019 0.00019 5.17552 R14 5.24236 0.00000 0.00000 -0.00129 -0.00129 5.24107 R15 2.03129 0.00001 0.00000 0.00002 0.00002 2.03131 R16 2.76351 0.00001 0.00000 0.00000 0.00000 2.76351 R17 4.67926 -0.00001 0.00000 0.00093 0.00093 4.68019 R18 4.67859 0.00001 0.00000 0.00048 0.00048 4.67908 R19 2.03436 -0.00001 0.00000 0.00001 0.00001 2.03436 R20 2.75742 0.00002 0.00000 0.00016 0.00016 2.75759 R21 5.27989 0.00002 0.00000 0.00168 0.00168 5.28157 R22 5.22113 -0.00001 0.00000 -0.00226 -0.00226 5.21887 R23 2.11361 0.00000 0.00000 -0.00004 -0.00004 2.11357 R24 2.12109 -0.00002 0.00000 -0.00008 -0.00008 2.12101 R25 2.11762 -0.00001 0.00000 -0.00005 -0.00005 2.11757 R26 2.11367 0.00000 0.00000 -0.00005 -0.00005 2.11363 R27 2.11481 0.00000 0.00000 -0.00003 -0.00003 2.11477 R28 2.12156 -0.00001 0.00000 -0.00006 -0.00006 2.12149 A1 2.08214 0.00001 0.00000 0.00012 0.00012 2.08226 A2 2.08161 -0.00001 0.00000 -0.00016 -0.00016 2.08144 A3 1.99300 0.00000 0.00000 -0.00001 -0.00001 1.99299 A4 2.08341 0.00000 0.00000 0.00007 0.00007 2.08348 A5 2.08081 0.00000 0.00000 0.00002 0.00002 2.08083 A6 2.04814 0.00001 0.00000 0.00009 0.00009 2.04823 A7 2.04595 0.00001 0.00000 0.00006 0.00006 2.04601 A8 2.11691 -0.00001 0.00000 -0.00009 -0.00009 2.11682 A9 2.00719 0.00000 0.00000 -0.00006 -0.00006 2.00713 A10 2.04318 0.00001 0.00000 0.00006 0.00006 2.04324 A11 2.10866 -0.00001 0.00000 -0.00009 -0.00009 2.10857 A12 2.05160 0.00000 0.00000 -0.00005 -0.00005 2.05155 A13 1.93866 -0.00001 0.00000 -0.00007 -0.00007 1.93859 A14 1.92584 -0.00002 0.00000 -0.00011 -0.00011 1.92573 A15 1.95442 -0.00001 0.00000 -0.00012 -0.00012 1.95431 A16 1.88560 0.00001 0.00000 0.00008 0.00008 1.88567 A17 1.88316 0.00001 0.00000 0.00010 0.00010 1.88326 A18 1.87344 0.00002 0.00000 0.00014 0.00014 1.87358 A19 1.94922 -0.00002 0.00000 -0.00010 -0.00010 1.94912 A20 1.95906 -0.00001 0.00000 -0.00012 -0.00012 1.95895 A21 1.88658 -0.00001 0.00000 -0.00002 -0.00002 1.88656 A22 1.88686 0.00002 0.00000 0.00013 0.00013 1.88700 A23 1.89588 0.00001 0.00000 0.00006 0.00006 1.89594 A24 1.88432 0.00001 0.00000 0.00006 0.00006 1.88438 D1 -2.65848 0.00000 0.00000 0.00072 0.00072 -2.65776 D2 0.07752 0.00001 0.00000 0.00123 0.00123 0.07875 D3 -0.06579 0.00001 0.00000 0.00061 0.00061 -0.06518 D4 2.67021 0.00001 0.00000 0.00113 0.00113 2.67134 D5 0.00964 0.00000 0.00000 -0.00016 -0.00016 0.00949 D6 2.72266 0.00000 0.00000 -0.00037 -0.00037 2.72229 D7 -2.61416 0.00000 0.00000 0.00004 0.00004 -2.61412 D8 0.09885 0.00000 0.00000 -0.00017 -0.00017 0.09868 D9 -2.92346 0.00000 0.00000 -0.00103 -0.00103 -2.92449 D10 -0.80110 0.00000 0.00000 -0.00102 -0.00102 -0.80211 D11 1.27514 0.00000 0.00000 -0.00103 -0.00103 1.27411 D12 0.72523 0.00000 0.00000 -0.00087 -0.00087 0.72436 D13 2.84759 0.00000 0.00000 -0.00086 -0.00086 2.84673 D14 -1.35936 0.00000 0.00000 -0.00087 -0.00087 -1.36023 D15 3.10028 0.00000 0.00000 -0.00003 -0.00003 3.10024 D16 -1.09222 0.00000 0.00000 -0.00006 -0.00006 -1.09227 D17 0.99346 0.00000 0.00000 -0.00004 -0.00004 0.99342 D18 -0.47189 0.00000 0.00000 -0.00022 -0.00022 -0.47211 D19 1.61881 0.00000 0.00000 -0.00024 -0.00024 1.61856 D20 -2.57870 0.00000 0.00000 -0.00022 -0.00022 -2.57892 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002260 0.001800 NO RMS Displacement 0.000569 0.001200 YES Predicted change in Energy=-7.997677D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186249 -0.071717 0.644029 2 6 0 -0.271345 -0.051581 -0.724888 3 6 0 1.930785 0.059969 -0.660326 4 6 0 2.358320 0.101937 0.734573 5 1 0 0.039287 0.794795 1.259766 6 1 0 0.186532 -0.999366 1.183285 7 1 0 -0.547086 -0.973419 -1.201733 8 1 0 -0.685186 0.854769 -1.126203 9 1 0 2.015568 -0.881223 -1.172600 10 1 0 2.739745 -0.811502 1.157749 11 6 0 2.775513 1.357056 1.351047 12 1 0 3.027649 1.210457 2.430802 13 1 0 3.685310 1.762319 0.833559 14 1 0 1.977597 2.141212 1.287020 15 6 0 2.021161 1.240868 -1.518165 16 1 0 1.454076 1.102764 -2.472286 17 1 0 1.634102 2.161637 -1.013455 18 1 0 3.103083 1.410257 -1.765327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443513 0.000000 3 C 2.182221 2.205898 0.000000 4 C 2.180883 3.011433 1.459551 0.000000 5 H 1.073114 2.179838 2.793651 2.476650 0.000000 6 H 1.073000 2.179236 2.750183 2.476060 1.801817 7 H 2.181211 1.073871 2.738769 3.653362 3.086971 8 H 2.179793 1.074146 2.773456 3.645844 2.494254 9 H 2.702194 2.473605 1.074921 2.172877 3.554030 10 H 2.707681 3.631592 2.172389 1.076538 3.143735 11 C 3.040651 3.946784 2.538035 1.459251 2.794889 12 H 3.593061 4.736505 3.475890 2.134013 3.236419 13 H 3.955129 4.623214 2.864969 2.127809 3.796214 14 H 2.918805 3.730127 2.850600 2.146810 2.360217 15 C 3.124879 2.748690 1.462388 2.546698 3.441469 16 H 3.563455 2.713483 2.144265 3.478974 4.003084 17 H 3.135507 2.934677 2.151680 2.796865 3.095032 18 H 4.063147 3.821812 2.102043 2.918196 4.349347 6 7 8 9 10 6 H 0.000000 7 H 2.495431 0.000000 8 H 3.087304 1.834952 0.000000 9 H 2.984882 2.564477 3.210903 0.000000 10 H 2.560242 4.049275 4.441064 2.441274 0.000000 11 C 3.504810 4.794524 4.285499 3.457775 2.177450 12 H 3.809405 5.544669 5.154022 4.287650 2.406631 13 H 4.471092 5.435057 4.874992 3.714974 2.761114 14 H 3.616892 4.718987 3.816935 3.896959 3.052229 15 C 3.960094 3.405743 2.761707 2.150051 3.448058 16 H 4.403273 3.151109 2.539662 2.437347 4.300525 17 H 4.112549 3.823820 2.664529 3.070804 3.843973 18 H 4.796547 4.395825 3.881756 2.604783 3.689525 11 12 13 14 15 11 C 0.000000 12 H 1.118452 0.000000 13 H 1.122391 1.813355 0.000000 14 H 1.120567 1.810291 1.807062 0.000000 15 C 2.968994 4.075327 2.927782 2.946452 0.000000 16 H 4.053238 5.150535 4.042528 3.935077 1.118484 17 H 2.746095 3.835313 2.788972 2.326067 1.119090 18 H 3.133994 4.201561 2.686474 3.334342 1.122647 16 17 18 16 H 0.000000 17 H 1.811577 0.000000 18 H 1.820321 1.813226 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4520183 2.9294906 2.1449784 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.7186382514 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884035. SCF Done: E(RAM1) = 0.132202946033 A.U. after 11 cycles Convg = 0.5500D-08 -V/T = 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.114274922 RMS 0.036769653 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1732128295 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.393D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -155.942442 ITN= 1 MaxIt=128 E= -155.9424415864 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9424426529 DE=-1.07D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9424431985 DE=-5.46D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9424432941 DE=-9.56D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9424433717 DE=-7.76D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9424433915 DE=-1.98D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9424434083 DE=-1.68D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9424434146 DE=-6.29D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.189039D+01 2 -0.110184D-01 0.152803D+01 3 -0.659277D-02 -0.128065D+01 0.409626D+00 4 0.876484D-01 -0.223640D-01 -0.230352D-02 0.171946D+00 Density Matrix for State 1 1 2 3 4 1 0.188252D+01 2 0.110189D-01 0.126358D+01 3 0.659288D-02 0.128065D+01 0.700711D+00 4 -0.876484D-01 0.223644D-01 0.230357D-02 0.153193D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188646D+01 2 0.240768D-06 0.139581D+01 3 0.509351D-07 0.150169D-07 0.555168D+00 4 0.288379D-07 0.191344D-06 0.264550D-07 0.162570D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0000322 Derivative Coupling 0.0071264515 -0.0010806850 0.0621658463 0.0248090123 0.0021666005 -0.0125031513 -0.0044381746 0.0022473911 -0.0626653464 -0.0272285388 -0.0016796196 0.0126341757 -0.0091795273 -0.0006721472 0.0015150611 -0.0085238184 -0.0009302578 0.0013639305 0.0000660979 0.0007358355 -0.0008043138 0.0004425415 -0.0005790265 -0.0009902827 0.0071700774 -0.0004327408 -0.0011868035 0.0000331636 0.0008184050 0.0008069944 -0.0005610795 -0.0005551431 0.0011213213 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0102837944 -0.0000386121 -0.0014574316 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference -0.1847407142 -0.0112309376 -0.1160897773 -0.0866487292 -0.0099173339 0.1157379026 0.1788274370 0.0076158732 0.1107793389 0.0919057808 0.0072547611 -0.1099212174 0.0211495658 0.0069142991 -0.0068025465 0.0212083297 -0.0025317522 -0.0070593746 0.0085830582 -0.0005151760 -0.0048532047 0.0075440858 0.0021573185 -0.0043491706 -0.0189968518 -0.0038579025 0.0062310157 -0.0106680397 -0.0019287382 0.0054716621 -0.0060420168 0.0008464760 0.0036392120 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0221219056 0.0051931126 0.0072161599 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State 0.1403423308 0.0081105619 0.0560740996 0.0512230712 0.0053341874 -0.0835432020 -0.1380371986 0.0065717272 -0.0714063125 -0.0496246386 0.0117007965 0.0969946274 -0.0116217062 -0.0050573274 0.0045687252 -0.0118705696 0.0025829880 0.0047379523 -0.0068761188 -0.0000287166 0.0043290637 -0.0064263285 -0.0013356282 0.0041080729 0.0099530455 0.0005583148 -0.0031414138 0.0080767276 -0.0012219329 -0.0056364717 0.0021335453 -0.0131809147 -0.0079722291 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0127278400 -0.0140340559 0.0008870880 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. -0.0443983834 -0.0031203757 -0.0600156777 -0.0354256581 -0.0045831465 0.0321947006 0.0407902385 0.0141876004 0.0393730263 0.0422811422 0.0189555576 -0.0129265900 0.0095278596 0.0018569717 -0.0022338213 0.0093377601 0.0000512358 -0.0023214223 0.0017069394 -0.0005438925 -0.0005241410 0.0011177573 0.0008216903 -0.0002410977 -0.0090438063 -0.0032995877 0.0030896019 -0.0025913121 -0.0031506711 -0.0001648096 -0.0039084714 -0.0123344387 -0.0043330171 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0093940657 -0.0088409434 0.0081032479 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos=-0.669 and it is: 2.304 rad or :131.98 degrees. The length**2 of DerCp is:0.0099 and GrDif is:0.1360 But the length of DerCp is:0.0994 and GrDif is:0.3688 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0994) and UGrDif(L=0.3688) is 131.98 degs Angle of Force (L=0.1198) and UGrDif(L=0.3688) is 24.61 degs Angle of Force (L=0.1198) and DerCp (L=0.0994) is 144.09 degs Projected Gradient of iVec State. -0.0013565111 -0.0011705174 -0.0075607946 -0.0057831724 -0.0014868014 0.0016890249 0.0002096184 0.0135324377 -0.0121548243 0.0104375130 0.0166487993 0.0163804167 0.0009166643 0.0000674780 -0.0000972166 0.0010026694 0.0001883641 -0.0001959072 -0.0001178492 -0.0001085290 0.0001698803 -0.0003168191 0.0001006958 0.0002621474 -0.0017826198 -0.0026568931 0.0012210215 -0.0002724589 -0.0023736182 -0.0009912343 -0.0028505433 -0.0127617782 -0.0046252004 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000864913 -0.0099796376 0.0059026867 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00515 MAX= 0.01665 Cartesian Forces: Max 0.060015678 RMS 0.016306789 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 80.0695667732 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F NBF= 24 NBsUse= 24 1.00D-04 NBFU= 24 Initial guess read from the read-write file. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=880279. SCF Done: E(RAM1) = 0.161290755981 A.U. after 11 cycles Convg = 0.2299D-08 -V/T = 1.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Cartesian Forces: Max 0.130216503 RMS 0.039488753 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.161290755981 ONIOM: gridpoint 2 method: high system: model energy: -155.942443419315 ONIOM: gridpoint 3 method: low system: real energy: 0.132202946033 ONIOM: extrapolated energy = -155.971531229263 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0994) and UGrDif(L=0.3654) is 131.47 degs Angle of Force (L=0.1243) and UGrDif(L=0.3654) is 21.40 degs Angle of Force (L=0.1243) and DerCp (L=0.0994) is 152.87 degs Conical Intersection: SCoef= 0.00017606 EDif= -0.00003217 (' Scaled Projected Gradient of iVec State. ') -0.0000217459 0.0000065060 -0.0000275837 -0.0000190962 -0.0000014293 0.0000239663 0.0000373854 0.0000180602 0.0000166755 -0.0000001702 -0.0000256122 -0.0000305686 0.0000059562 -0.0000025409 -0.0000032021 0.0000062365 0.0000021051 0.0000003296 0.0000002585 -0.0000014365 -0.0000031727 -0.0000091173 0.0000010573 -0.0000016603 -0.0000045342 0.0000019611 -0.0000001353 -0.0000004275 -0.0000052759 -0.0000039513 0.0000034407 0.0000186264 0.0000187620 -0.0000007777 0.0000063370 -0.0000092507 -0.0000036682 0.0000040846 0.0000061381 0.0000065706 0.0000005200 0.0000000451 -0.0000020347 -0.0000209859 0.0000026265 0.0000084778 0.0000017667 0.0000118187 0.0000030476 -0.0000061493 -0.0000013557 -0.0000098012 0.0000024055 0.0000005186 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021746 -0.000006506 0.000027584 2 6 0.000019096 0.000001429 -0.000023966 3 6 -0.000037385 -0.000018060 -0.000016675 4 6 0.000000170 0.000025612 0.000030569 5 1 -0.000005956 0.000002541 0.000003202 6 1 -0.000006236 -0.000002105 -0.000000330 7 1 -0.000000258 0.000001436 0.000003173 8 1 0.000009117 -0.000001057 0.000001660 9 1 0.000004534 -0.000001961 0.000000135 10 1 0.000000427 0.000005276 0.000003951 11 6 -0.000003441 -0.000018626 -0.000018762 12 1 0.000000778 -0.000006337 0.000009251 13 1 0.000003668 -0.000004085 -0.000006138 14 1 -0.000006571 -0.000000520 -0.000000045 15 6 0.000002035 0.000020986 -0.000002626 16 1 -0.000008478 -0.000001767 -0.000011819 17 1 -0.000003048 0.000006149 0.000001356 18 1 0.000009801 -0.000002406 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037385 RMS 0.000012048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033375 RMS 0.000008171 Search for a local minimum. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 Eigenvalues --- 0.00078 0.00224 0.00552 0.00796 0.01268 Eigenvalues --- 0.01452 0.01613 0.01742 0.02087 0.02174 Eigenvalues --- 0.02856 0.04380 0.06096 0.06821 0.06992 Eigenvalues --- 0.07209 0.08016 0.12633 0.13246 0.14200 Eigenvalues --- 0.14972 0.15210 0.15508 0.15652 0.16014 Eigenvalues --- 0.16056 0.16117 0.16163 0.16778 0.20586 Eigenvalues --- 0.22159 0.22514 0.30665 0.31230 0.34010 Eigenvalues --- 0.35003 0.36081 0.36554 0.36799 0.37077 Eigenvalues --- 0.37227 0.37236 0.37314 0.38270 0.39606 Eigenvalues --- 0.40858 0.51129 0.727561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 77.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023921 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72784 0.00002 0.00000 0.00000 0.00000 2.72785 R2 4.12380 0.00001 0.00000 -0.00002 -0.00002 4.12378 R3 4.12127 -0.00001 0.00000 0.00010 0.00010 4.12137 R4 2.02789 0.00001 0.00000 0.00001 0.00001 2.02791 R5 2.02768 0.00000 0.00000 0.00001 0.00001 2.02768 R6 5.11677 -0.00001 0.00000 0.00007 0.00007 5.11684 R7 4.16854 -0.00001 0.00000 -0.00023 -0.00023 4.16832 R8 2.02932 0.00000 0.00000 -0.00001 -0.00001 2.02931 R9 2.02984 0.00000 0.00000 -0.00001 -0.00001 2.02983 R10 4.67444 0.00000 0.00000 -0.00010 -0.00010 4.67434 R11 5.54574 0.00000 0.00000 0.00011 0.00011 5.54585 R12 2.75815 0.00002 0.00000 0.00004 0.00004 2.75819 R13 5.17552 -0.00001 0.00000 -0.00007 -0.00007 5.17545 R14 5.24107 -0.00001 0.00000 -0.00068 -0.00068 5.24039 R15 2.03131 0.00000 0.00000 0.00001 0.00001 2.03132 R16 2.76351 0.00003 0.00000 0.00008 0.00008 2.76360 R17 4.68019 0.00000 0.00000 0.00012 0.00012 4.68031 R18 4.67908 0.00001 0.00000 0.00017 0.00017 4.67925 R19 2.03436 0.00000 0.00000 0.00000 0.00000 2.03436 R20 2.75759 -0.00003 0.00000 -0.00007 -0.00007 2.75751 R21 5.28157 0.00000 0.00000 0.00056 0.00056 5.28213 R22 5.21887 0.00000 0.00000 -0.00082 -0.00082 5.21805 R23 2.11357 0.00001 0.00000 0.00001 0.00001 2.11358 R24 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 R25 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 R26 2.11363 0.00001 0.00000 0.00003 0.00003 2.11365 R27 2.11477 0.00001 0.00000 0.00001 0.00001 2.11478 R28 2.12149 0.00001 0.00000 0.00002 0.00002 2.12151 A1 2.08226 0.00000 0.00000 0.00005 0.00005 2.08231 A2 2.08144 0.00000 0.00000 -0.00005 -0.00005 2.08139 A3 1.99299 0.00000 0.00000 0.00002 0.00002 1.99301 A4 2.08348 0.00000 0.00000 0.00002 0.00002 2.08350 A5 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A6 2.04823 0.00000 0.00000 0.00005 0.00005 2.04827 A7 2.04601 0.00000 0.00000 -0.00003 -0.00003 2.04599 A8 2.11682 0.00000 0.00000 -0.00001 -0.00001 2.11681 A9 2.00713 0.00000 0.00000 -0.00001 -0.00001 2.00712 A10 2.04324 0.00001 0.00000 0.00001 0.00001 2.04325 A11 2.10857 -0.00001 0.00000 -0.00003 -0.00003 2.10854 A12 2.05155 -0.00001 0.00000 -0.00004 -0.00004 2.05150 A13 1.93859 -0.00001 0.00000 -0.00004 -0.00004 1.93855 A14 1.92573 -0.00001 0.00000 -0.00003 -0.00003 1.92570 A15 1.95431 0.00000 0.00000 -0.00003 -0.00003 1.95428 A16 1.88567 0.00001 0.00000 0.00003 0.00003 1.88571 A17 1.88326 0.00000 0.00000 0.00001 0.00001 1.88328 A18 1.87358 0.00001 0.00000 0.00005 0.00005 1.87362 A19 1.94912 0.00000 0.00000 0.00000 0.00000 1.94912 A20 1.95895 0.00000 0.00000 0.00002 0.00002 1.95897 A21 1.88656 -0.00001 0.00000 -0.00004 -0.00004 1.88652 A22 1.88700 0.00000 0.00000 0.00001 0.00001 1.88701 A23 1.89594 0.00000 0.00000 -0.00001 -0.00001 1.89593 A24 1.88438 0.00000 0.00000 0.00001 0.00001 1.88440 D1 -2.65776 0.00001 0.00000 0.00021 0.00021 -2.65755 D2 0.07875 0.00000 0.00000 0.00040 0.00040 0.07916 D3 -0.06518 0.00001 0.00000 0.00026 0.00026 -0.06492 D4 2.67134 0.00000 0.00000 0.00045 0.00045 2.67179 D5 0.00949 0.00000 0.00000 -0.00004 -0.00004 0.00945 D6 2.72229 -0.00001 0.00000 -0.00019 -0.00019 2.72210 D7 -2.61412 0.00000 0.00000 0.00007 0.00007 -2.61405 D8 0.09868 0.00000 0.00000 -0.00008 -0.00008 0.09860 D9 -2.92449 0.00000 0.00000 0.00007 0.00007 -2.92442 D10 -0.80211 0.00000 0.00000 0.00010 0.00010 -0.80202 D11 1.27411 0.00000 0.00000 0.00010 0.00010 1.27421 D12 0.72436 0.00000 0.00000 0.00018 0.00018 0.72454 D13 2.84673 0.00000 0.00000 0.00021 0.00021 2.84694 D14 -1.36023 0.00000 0.00000 0.00022 0.00022 -1.36001 D15 3.10024 0.00000 0.00000 0.00047 0.00047 3.10071 D16 -1.09227 0.00000 0.00000 0.00047 0.00047 -1.09180 D17 0.99342 0.00000 0.00000 0.00050 0.00050 0.99392 D18 -0.47211 0.00000 0.00000 0.00033 0.00033 -0.47177 D19 1.61856 0.00000 0.00000 0.00033 0.00033 1.61889 D20 -2.57892 0.00000 0.00000 0.00036 0.00036 -2.57857 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000881 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-1.345985D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4435 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1822 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1809 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0731 -DE/DX = 0.0 ! ! R5 R(1,6) 1.073 -DE/DX = 0.0 ! ! R6 R(1,10) 2.7077 -DE/DX = 0.0 ! ! R7 R(2,3) 2.2059 -DE/DX = 0.0 ! ! R8 R(2,7) 1.0739 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0741 -DE/DX = 0.0 ! ! R10 R(2,9) 2.4736 -DE/DX = 0.0 ! ! R11 R(2,17) 2.9347 -DE/DX = 0.0 ! ! R12 R(3,4) 1.4596 -DE/DX = 0.0 ! ! R13 R(3,7) 2.7388 -DE/DX = 0.0 ! ! R14 R(3,8) 2.7735 -DE/DX = 0.0 ! ! R15 R(3,9) 1.0749 -DE/DX = 0.0 ! ! R16 R(3,15) 1.4624 -DE/DX = 0.0 ! ! R17 R(4,5) 2.4767 -DE/DX = 0.0 ! ! R18 R(4,6) 2.4761 -DE/DX = 0.0 ! ! R19 R(4,10) 1.0765 -DE/DX = 0.0 ! ! R20 R(4,11) 1.4593 -DE/DX = 0.0 ! ! R21 R(5,11) 2.7949 -DE/DX = 0.0 ! ! R22 R(8,15) 2.7617 -DE/DX = 0.0 ! ! R23 R(11,12) 1.1185 -DE/DX = 0.0 ! ! R24 R(11,13) 1.1224 -DE/DX = 0.0 ! ! R25 R(11,14) 1.1206 -DE/DX = 0.0 ! ! R26 R(15,16) 1.1185 -DE/DX = 0.0 ! ! R27 R(15,17) 1.1191 -DE/DX = 0.0 ! ! R28 R(15,18) 1.1226 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.3049 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.2578 -DE/DX = 0.0 ! ! A3 A(5,1,6) 114.1899 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.3747 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.2229 -DE/DX = 0.0 ! ! A6 A(7,2,8) 117.3548 -DE/DX = 0.0 ! ! A7 A(4,3,9) 117.228 -DE/DX = 0.0 ! ! A8 A(4,3,15) 121.285 -DE/DX = 0.0 ! ! A9 A(9,3,15) 115.0002 -DE/DX = 0.0 ! ! A10 A(3,4,10) 117.069 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.812 -DE/DX = 0.0 ! ! A12 A(10,4,11) 117.5449 -DE/DX = 0.0 ! ! A13 A(4,11,12) 111.0729 -DE/DX = 0.0 ! ! A14 A(4,11,13) 110.3361 -DE/DX = 0.0 ! ! A15 A(4,11,14) 111.9736 -DE/DX = 0.0 ! ! A16 A(12,11,13) 108.0412 -DE/DX = 0.0 ! ! A17 A(12,11,14) 107.903 -DE/DX = 0.0 ! ! A18 A(13,11,14) 107.348 -DE/DX = 0.0 ! ! A19 A(3,15,16) 111.6761 -DE/DX = 0.0 ! ! A20 A(3,15,17) 112.2393 -DE/DX = 0.0 ! ! A21 A(3,15,18) 108.0921 -DE/DX = 0.0 ! ! A22 A(16,15,17) 108.117 -DE/DX = 0.0 ! ! A23 A(16,15,18) 108.6293 -DE/DX = 0.0 ! ! A24 A(17,15,18) 107.9671 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) -152.2787 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 4.5123 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) -3.7345 -DE/DX = 0.0 ! ! D4 D(6,1,2,8) 153.0565 -DE/DX = 0.0 ! ! D5 D(9,3,4,10) 0.5436 -DE/DX = 0.0 ! ! D6 D(9,3,4,11) 155.9757 -DE/DX = 0.0 ! ! D7 D(15,3,4,10) -149.7782 -DE/DX = 0.0 ! ! D8 D(15,3,4,11) 5.6539 -DE/DX = 0.0 ! ! D9 D(4,3,15,16) -167.5609 -DE/DX = 0.0 ! ! D10 D(4,3,15,17) -45.9577 -DE/DX = 0.0 ! ! D11 D(4,3,15,18) 73.001 -DE/DX = 0.0 ! ! D12 D(9,3,15,16) 41.5026 -DE/DX = 0.0 ! ! D13 D(9,3,15,17) 163.1058 -DE/DX = 0.0 ! ! D14 D(9,3,15,18) -77.9355 -DE/DX = 0.0 ! ! D15 D(3,4,11,12) 177.6308 -DE/DX = 0.0 ! ! D16 D(3,4,11,13) -62.5827 -DE/DX = 0.0 ! ! D17 D(3,4,11,14) 56.919 -DE/DX = 0.0 ! ! D18 D(10,4,11,12) -27.0497 -DE/DX = 0.0 ! ! D19 D(10,4,11,13) 92.7368 -DE/DX = 0.0 ! ! D20 D(10,4,11,14) -147.7615 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186249 -0.071717 0.644029 2 6 0 -0.271345 -0.051581 -0.724888 3 6 0 1.930785 0.059969 -0.660326 4 6 0 2.358320 0.101937 0.734573 5 1 0 0.039287 0.794795 1.259766 6 1 0 0.186532 -0.999366 1.183285 7 1 0 -0.547086 -0.973419 -1.201733 8 1 0 -0.685186 0.854769 -1.126203 9 1 0 2.015568 -0.881223 -1.172600 10 1 0 2.739745 -0.811502 1.157749 11 6 0 2.775513 1.357056 1.351047 12 1 0 3.027649 1.210457 2.430802 13 1 0 3.685310 1.762319 0.833559 14 1 0 1.977597 2.141212 1.287020 15 6 0 2.021161 1.240868 -1.518165 16 1 0 1.454076 1.102764 -2.472286 17 1 0 1.634102 2.161637 -1.013455 18 1 0 3.103083 1.410257 -1.765327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443513 0.000000 3 C 2.182221 2.205898 0.000000 4 C 2.180883 3.011433 1.459551 0.000000 5 H 1.073114 2.179838 2.793651 2.476650 0.000000 6 H 1.073000 2.179236 2.750183 2.476060 1.801817 7 H 2.181211 1.073871 2.738769 3.653362 3.086971 8 H 2.179793 1.074146 2.773456 3.645844 2.494254 9 H 2.702194 2.473605 1.074921 2.172877 3.554030 10 H 2.707681 3.631592 2.172389 1.076538 3.143735 11 C 3.040651 3.946784 2.538035 1.459251 2.794889 12 H 3.593061 4.736505 3.475890 2.134013 3.236419 13 H 3.955129 4.623214 2.864969 2.127809 3.796214 14 H 2.918805 3.730127 2.850600 2.146810 2.360217 15 C 3.124879 2.748690 1.462388 2.546698 3.441469 16 H 3.563455 2.713483 2.144265 3.478974 4.003084 17 H 3.135507 2.934677 2.151680 2.796865 3.095032 18 H 4.063147 3.821812 2.102043 2.918196 4.349347 6 7 8 9 10 6 H 0.000000 7 H 2.495431 0.000000 8 H 3.087304 1.834952 0.000000 9 H 2.984882 2.564477 3.210903 0.000000 10 H 2.560242 4.049275 4.441064 2.441274 0.000000 11 C 3.504810 4.794524 4.285499 3.457775 2.177450 12 H 3.809405 5.544669 5.154022 4.287650 2.406631 13 H 4.471092 5.435057 4.874992 3.714974 2.761114 14 H 3.616892 4.718987 3.816935 3.896959 3.052229 15 C 3.960094 3.405743 2.761707 2.150051 3.448058 16 H 4.403273 3.151109 2.539662 2.437347 4.300525 17 H 4.112549 3.823820 2.664529 3.070804 3.843973 18 H 4.796547 4.395825 3.881756 2.604783 3.689525 11 12 13 14 15 11 C 0.000000 12 H 1.118452 0.000000 13 H 1.122391 1.813355 0.000000 14 H 1.120567 1.810291 1.807062 0.000000 15 C 2.968994 4.075327 2.927782 2.946452 0.000000 16 H 4.053238 5.150535 4.042528 3.935077 1.118484 17 H 2.746095 3.835313 2.788972 2.326067 1.119090 18 H 3.133994 4.201561 2.686474 3.334342 1.122647 16 17 18 16 H 0.000000 17 H 1.811577 0.000000 18 H 1.820321 1.813226 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4520183 2.9294906 2.1449784 This type of calculation cannot be archived. I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 15 minutes 55.8 seconds. File lengths (MBytes): RWF= 121 Int= 0 D2E= 0 Chk= 114 Scr= 1 Normal termination of Gaussian DV at Fri Jan 29 11:55:24 2010. Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3460149.cx1/Gau-9802.inp -scrdir=/tmp/pbs.3460149.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 9841. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian Development Version, Revision H.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, 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, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 29-Jan-2010 ****************************************** %chk=/work/lmt09/PHD_Y1/BCHDT/CON_RES/ONIOM_CON_DEBUG/test725_low_level_AM1_UFF %mem=2400mb ---------------------------------------------------------------------- # nonstd 1/9=11,11=1,14=-1,18=20,19=9,38=1,52=2,56=1,64=2,115=4/1,3; 2 /9=110,12=2,15=1,17=6,18=5,40=1/2; 1/9=11,11=1,14=-1,18=20,19=9,38=1,5 2=2,53=3172,64=2,115=4/20; 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2 ,71=1/1; 4/17=4,18=4,20=10,22=1,23=128,24=3,112=4/2; 7/7=1,30=1,33=-1, 44=-1,88=4/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=2032,115=4/20; 3/5 =1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=0,8=1,17=4,18=4,112= 4/1,5; 5/5=2,7=128,17=31000200,28=2,38=5/10; 8/6=4,10=90,11=11,47=4/1; 11/31=1,39=4,42=1,45=1/1; 10/10=900005,28=2,31=1,48=4/3; 6/7=2,8=2,9= 2,10=2/1; 7/7=1,30=1,33=-1,88=4/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2, 53=1022,64=2,115=4/20; 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71= 1/1; 4/17=4,18=4,20=10,22=1,23=128,24=3,112=4/2; 7/7=1,30=1,33=-1,44=- 1,88=4/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3015,64=2,115=4/20; 7/ 9=1,44=-1,88=4/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,64=2,115=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 1/9=11,11=1,14=-1,18=20,19=9,5 2=2,53=3173,64=2,115=4/20; 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2 ,71=1/1; 4/16=2,17=4,18=4,20=10,22=1,23=128,24=3,112=4/2; 7/7=1,30=1,3 3=-1,44=-1,88=4/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=2033,115=4/20 ; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=5,16=3,17=4,18= 4,112=4/1,5; 5/5=2,7=128,17=31000200,23=1,28=2,38=5/10; 8/6=4,10=90,11 =11,47=4/1; 11/31=1,39=4,42=1,45=1/1; 10/10=900005,28=2,31=1,48=4/3; 7 /7=1,30=1,33=-1,88=4/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=1023,64= 2,115=4/20; 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; 4/16=2 ,17=4,18=4,20=10,22=1,23=128,24=3,112=4/2; 7/7=1,30=1,33=-1,44=-1,88=4 /16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3015,64=2,115=4/20; 7/9=1,44 =-1,88=4/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,64=2,115=4/3(-19); 2/9= 110,15=1/2; 99//99; ---------------------------------------------------------------------- 1/9=11,11=1,14=-1,18=20,19=9,38=1,52=2,56=1,64=2,115=4/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 1/9=11,11=1,14=-1,18=20,19=9,38=1,52=2,53=3172,64=2,115=4/20; 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; 4/17=4,18=4,20=10,22=1,23=128,24=3,112=4/2; 7/7=1,30=1,33=-1,44=-1,88=4/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=2032,115=4/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/8=1,17=4,18=4,112=4/1,5; 5/5=2,7=128,17=31000200,28=2,38=5/10; 8/6=4,10=90,11=11,47=4/1; 11/31=1,39=4,42=1,45=1/1; 10/10=900005,28=2,31=1,48=4/3; 6/7=2,8=2,9=2,10=2/1; 7/7=1,30=1,33=-1,88=4/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=1022,64=2,115=4/20; 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; 4/17=4,18=4,20=10,22=1,23=128,24=3,112=4/2; 7/7=1,30=1,33=-1,44=-1,88=4/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3015,64=2,115=4/20; 7/9=1,44=-1,88=4/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,64=2,115=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3173,64=2,115=4/20; 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; 4/16=2,17=4,18=4,20=10,22=1,23=128,24=3,112=4/2; 7/7=1,30=1,33=-1,44=-1,88=4/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=2033,115=4/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=5,16=3,17=4,18=4,112=4/1,5; 5/5=2,7=128,17=31000200,23=1,28=2,38=5/10; 8/6=4,10=90,11=11,47=4/1; 11/31=1,39=4,42=1,45=1/1; 10/10=900005,28=2,31=1,48=4/3; 7/7=1,30=1,33=-1,88=4/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=1023,64=2,115=4/20; 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; 4/16=2,17=4,18=4,20=10,22=1,23=128,24=3,112=4/2; 7/7=1,30=1,33=-1,44=-1,88=4/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3015,64=2,115=4/20; 7/9=1,44=-1,88=4/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,64=2,115=4/3(-19); 2/9=110,15=1/2; 99//99; ONIOM: restoring gridpoint 3 on chk file. ---------------------------------------------------------------------- Gaussian Test Job 725 adapted: #p ONIOM(CAS(4,4)/6-31g*:UFF) SCF=(maxc ycles=128) Opt=Conical Test NoSymm oniom conical intersection ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 for low level calculation on real system. Charge = 0 Multiplicity = 1 for high level calculation on model system. Charge = 0 Multiplicity = 1 for low level calculation on model system. C 0 0.26283 0. 0.67812 H C 0 -0.26283 0. -0.67812 H C 0 1.90791 -0.01559 -0.67875 H C 0 2.42928 0.01559 0.67875 H H 0 0.18859 0.89788 1.27034 H H 0 0.1863 -0.89646 1.2723 H H 0 -0.49951 -0.91954 -1.17297 H H 0 -0.48455 0.92019 -1.17867 H H 0 1.96237 -0.92713 -1.25248 H H 0 2.67864 -0.89151 1.18914 H C 0 2.76487 1.35442 1.36178 L H 4 0. 0. H 0 3.07023 1.17319 2.37114 L H 0 3.55832 1.83695 0.83028 L H 0 1.89922 1.98334 1.35849 L C 0 1.97991 1.2497 -1.55366 L H 3 0. 0. H 0 1.63973 1.01991 -2.54177 L H 0 1.35888 2.01154 -1.13079 L H 0 2.99116 1.59677 -1.59629 L Include all MM classes MM sanity checks: All charges sum to: 0.00000000 Charges of atoms sum to: 0.00000000 Layer 1 (S) has 10 atoms and charge 0.00000000 sum= 0.00000000 Layer 2 (R) adds 8 atoms and charge 0.00000000 sum= 0.00000000 MMInit generated parameter data with length LenPar= 2316. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4545 estimate D2E/DX2 ! ! R2 R(1,3) 2.1325 estimate D2E/DX2 ! ! R3 R(1,4) 2.1665 estimate D2E/DX2 ! ! R4 R(1,5) 1.0782 estimate D2E/DX2 ! ! R5 R(1,6) 1.0782 estimate D2E/DX2 ! ! R6 R(1,10) 2.6253 estimate D2E/DX2 ! ! R7 R(2,3) 2.1708 estimate D2E/DX2 ! ! R8 R(2,7) 1.0707 estimate D2E/DX2 ! ! R9 R(2,8) 1.0707 estimate D2E/DX2 ! ! R10 R(2,9) 2.4781 estimate D2E/DX2 ! ! R11 R(2,17) 2.6232 estimate D2E/DX2 ! ! R12 R(3,4) 1.4545 estimate D2E/DX2 ! ! R13 R(3,7) 2.6186 estimate D2E/DX2 ! ! R14 R(3,8) 2.6171 estimate D2E/DX2 ! ! R15 R(3,9) 1.0784 estimate D2E/DX2 ! ! R16 R(3,15) 1.54 estimate D2E/DX2 ! ! R17 R(4,5) 2.4797 estimate D2E/DX2 ! ! R18 R(4,6) 2.493 estimate D2E/DX2 ! ! R19 R(4,10) 1.0703 estimate D2E/DX2 ! ! R20 R(4,11) 1.54 estimate D2E/DX2 ! ! R21 R(5,11) 2.618 estimate D2E/DX2 ! ! R22 R(8,15) 2.5145 estimate D2E/DX2 ! ! R23 R(11,12) 1.07 estimate D2E/DX2 ! ! R24 R(11,13) 1.07 estimate D2E/DX2 ! ! R25 R(11,14) 1.07 estimate D2E/DX2 ! ! R26 R(15,16) 1.07 estimate D2E/DX2 ! ! R27 R(15,17) 1.07 estimate D2E/DX2 ! ! R28 R(15,18) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.162 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.221 estimate D2E/DX2 ! ! A3 A(5,1,6) 112.6321 estimate D2E/DX2 ! ! A4 A(1,2,7) 120.718 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.712 estimate D2E/DX2 ! ! A6 A(7,2,8) 118.4398 estimate D2E/DX2 ! ! A7 A(4,3,9) 119.771 estimate D2E/DX2 ! ! A8 A(4,3,15) 119.726 estimate D2E/DX2 ! ! A9 A(9,3,15) 112.9461 estimate D2E/DX2 ! ! A10 A(3,4,10) 120.691 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.71 estimate D2E/DX2 ! ! A12 A(10,4,11) 118.3296 estimate D2E/DX2 ! ! A13 A(4,11,12) 109.4712 estimate D2E/DX2 ! ! A14 A(4,11,13) 109.4712 estimate D2E/DX2 ! ! A15 A(4,11,14) 109.4712 estimate D2E/DX2 ! ! A16 A(12,11,13) 109.4713 estimate D2E/DX2 ! ! A17 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A18 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A19 A(3,15,16) 109.4712 estimate D2E/DX2 ! ! A20 A(3,15,17) 109.4712 estimate D2E/DX2 ! ! A21 A(3,15,18) 109.4712 estimate D2E/DX2 ! ! A22 A(16,15,17) 109.4712 estimate D2E/DX2 ! ! A23 A(16,15,18) 109.4712 estimate D2E/DX2 ! ! A24 A(17,15,18) 109.4712 estimate D2E/DX2 ! ! D1 D(5,1,2,7) -159.886 estimate D2E/DX2 ! ! D2 D(5,1,2,8) 15.9011 estimate D2E/DX2 ! ! D3 D(6,1,2,7) -15.0951 estimate D2E/DX2 ! ! D4 D(6,1,2,8) 160.692 estimate D2E/DX2 ! ! D5 D(9,3,4,10) -12.804 estimate D2E/DX2 ! ! D6 D(9,3,4,11) 161.134 estimate D2E/DX2 ! ! D7 D(15,3,4,10) -160.351 estimate D2E/DX2 ! ! D8 D(15,3,4,11) 13.5869 estimate D2E/DX2 ! ! D9 D(4,3,15,16) 174.6399 estimate D2E/DX2 ! ! D10 D(4,3,15,17) -65.3601 estimate D2E/DX2 ! ! D11 D(4,3,15,18) 54.6399 estimate D2E/DX2 ! ! D12 D(9,3,15,16) 25.0249 estimate D2E/DX2 ! ! D13 D(9,3,15,17) 145.0248 estimate D2E/DX2 ! ! D14 D(9,3,15,18) -94.9751 estimate D2E/DX2 ! ! D15 D(3,4,11,12) 176.2374 estimate D2E/DX2 ! ! D16 D(3,4,11,13) -63.7625 estimate D2E/DX2 ! ! D17 D(3,4,11,14) 56.2375 estimate D2E/DX2 ! ! D18 D(10,4,11,12) -9.6843 estimate D2E/DX2 ! ! D19 D(10,4,11,13) 110.3157 estimate D2E/DX2 ! ! D20 D(10,4,11,14) -129.6843 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061002 0.262834 0.000000 0.678117 2 6 10061002 -0.262834 0.000000 -0.678117 3 6 10061002 1.907911 -0.015593 -0.678752 4 6 10061002 2.429281 0.015593 0.678752 5 1 10011000 0.188589 0.897878 1.270342 6 1 10011000 0.186299 -0.896462 1.272300 7 1 10011000 -0.499505 -0.919542 -1.172971 8 1 10011000 -0.484547 0.920187 -1.178665 9 1 10011000 1.962369 -0.927134 -1.252478 10 1 10011000 2.678643 -0.891513 1.189143 11 6 10061003 2.764869 1.354419 1.361779 12 1 10011000 3.070232 1.173192 2.371140 13 1 10011000 3.558323 1.836949 0.830276 14 1 10011000 1.899219 1.983338 1.358491 15 6 10061003 1.979913 1.249697 -1.553656 16 1 10011000 1.639730 1.019910 -2.541772 17 1 10011000 1.358876 2.011537 -1.130792 18 1 10011000 2.991160 1.596774 -1.596292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454544 0.000000 3 C 2.132514 2.170801 0.000000 4 C 2.166503 3.014767 1.454516 0.000000 5 H 1.078159 2.192364 2.754898 2.479739 0.000000 6 H 1.078219 2.193055 2.747086 2.493013 1.794343 7 H 2.203008 1.070725 2.618593 3.589031 3.121901 8 H 2.202944 1.070724 2.617146 3.571930 2.539930 9 H 2.734080 2.478103 1.078441 2.199179 3.583516 10 H 2.625276 3.596351 2.202339 1.070290 3.067390 11 C 2.926094 3.893920 2.602898 1.540000 2.618016 12 H 3.481981 4.667299 3.473621 2.148262 3.097002 13 H 3.775948 4.500097 2.903952 2.148263 3.525708 14 H 2.659755 3.571537 2.854148 2.148262 2.027868 15 C 3.080733 2.712605 1.540000 2.590095 3.362675 16 H 3.647430 2.851872 2.148262 3.464653 4.080798 17 H 2.918860 2.623193 2.148263 2.898967 2.894003 18 H 3.894404 3.739146 2.148263 2.826954 4.069453 6 7 8 9 10 6 H 0.000000 7 H 2.539726 0.000000 8 H 3.123696 1.839799 0.000000 9 H 3.087049 2.463169 3.066829 0.000000 10 H 2.493736 3.959923 4.346785 2.544765 0.000000 11 C 3.423959 4.717202 4.147423 3.561437 2.254207 12 H 3.715910 5.448236 5.030068 4.332359 2.411113 13 H 4.363195 5.298793 4.606636 3.811179 2.889140 14 H 3.351831 4.537498 3.640026 3.910498 2.983446 15 C 3.976063 3.316328 2.514510 2.197637 3.549077 16 H 4.509112 3.195531 2.525977 2.357404 4.318866 17 H 3.950474 3.470819 2.142789 3.002465 3.943549 18 H 4.723589 4.323863 3.565490 2.747131 3.748051 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 H 1.070000 1.747302 1.747303 0.000000 15 C 3.021073 4.074147 2.918797 3.004220 0.000000 16 H 4.076217 5.119232 3.964752 4.025864 1.070000 17 H 2.936244 3.986865 2.951921 2.547410 1.070001 18 H 2.976597 3.990763 2.503516 3.173722 1.070000 16 17 18 16 H 0.000000 17 H 1.747303 0.000000 18 H 1.747303 1.747304 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3578297 2.9840629 2.2082037 ONIOM: Cut between C /H 11 and C 4 factor= 0.723886 0.723886 ONIOM: Cut between C /H 15 and C 3 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 on chk file. ONIOM: generating point 3 -- low level on real system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 18 basis functions, 18 primitive gaussians, 18 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 60.0207570064 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.551851246331 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.948297307 RMS 0.218389732 ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.3973895436 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.459D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Pairs of Alpha orbitals switched: 12 15 Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic Defining IBUGAM State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.003679 CU -0.233942 UV -0.061117 TOTAL -155.945977 WARNING! : large rotation I J = 15 14 Step scaled by 0.9554938772794572 ITN= 1 MaxIt=128 E= -155.6472392386 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 15 14 Step scaled by 0.6607477937654551 ITN= 2 MaxIt=128 E= -155.8262704183 DE=-1.79D-01 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9006039718 DE=-7.43D-02 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9275913922 DE=-2.70D-02 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9320825702 DE=-4.49D-03 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9328714806 DE=-7.89D-04 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9335809145 DE=-7.09D-04 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9338551898 DE=-2.74D-04 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9338969374 DE=-4.17D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt=128 E= -155.9339110742 DE=-1.41D-05 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt=128 E= -155.9339148568 DE=-3.78D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt=128 E= -155.9339150541 DE=-1.97D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt=128 E= -155.9339144792 DE= 5.75D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt=128 E= -155.9339136969 DE= 7.82D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt=128 E= -155.9339130626 DE= 6.34D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt=128 E= -155.9339125726 DE= 4.90D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt=128 E= -155.9339122271 DE= 3.46D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt=128 E= -155.9339119855 DE= 2.42D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt=128 E= -155.9339118216 DE= 1.64D-07 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt=128 E= -155.9339117107 DE= 1.11D-07 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt=128 E= -155.9339116365 DE= 7.42D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt=128 E= -155.9339115869 DE= 4.96D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt=128 E= -155.9339115539 DE= 3.30D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt=128 E= -155.9339115320 DE= 2.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt=128 E= -155.9339115175 DE= 1.45D-08 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt=128 E= -155.9339115079 DE= 9.62D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.187114D+01 2 0.884804D-03 0.104406D+01 3 0.112130D-02 0.616446D+00 0.948660D+00 4 -0.223189D+00 -0.385115D-02 0.297732D-02 0.136144D+00 Density Matrix for State 1 1 2 3 4 1 0.190971D+01 2 -0.884327D-03 0.175021D+01 3 -0.112110D-02 -0.616446D+00 0.151963D+00 4 0.223189D+00 0.385115D-02 -0.297719D-02 0.188116D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.189042D+01 2 0.238253D-06 0.139713D+01 3 0.100129D-06 -0.139552D-07 0.550312D+00 4 -0.170669D-07 0.283229D-09 0.618559D-07 0.162130D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0057465 Derivative Coupling 0.0728904551 0.0008653158 0.0831348337 0.0481337089 -0.0004732789 -0.0505309775 -0.0709538255 -0.0013017577 -0.0831840269 -0.0492891758 0.0007976118 0.0506773438 -0.0136599847 -0.0016845868 0.0040600084 -0.0130669389 0.0016872244 0.0038852080 -0.0032417037 0.0005532039 0.0010705348 -0.0030195198 -0.0004790075 0.0009761852 0.0128948122 0.0013690137 -0.0039616604 0.0032710465 0.0005315520 -0.0010896403 0.0028695862 -0.0005743553 -0.0009507627 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0131715396 -0.0012909355 -0.0040870461 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference 0.1297665583 0.0001146023 -0.0198206221 0.0169973609 -0.0008947501 -0.0619738058 -0.1325760373 0.0008596995 0.0185868923 -0.0169124130 0.0002617297 0.0636882158 -0.0007243177 -0.0034724424 0.0020979811 -0.0005287141 0.0033492560 0.0019763664 -0.0042747308 -0.0004013802 0.0038259067 -0.0039565099 0.0004887029 0.0036877422 0.0016024351 0.0031265448 -0.0022938138 0.0046795728 -0.0003766762 -0.0039796042 0.0041515442 0.0004691086 -0.0037104578 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0017752513 -0.0035243949 -0.0020848007 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State -0.0068330492 -0.0007617902 0.0080164255 -0.0071254338 0.0007288344 0.0000166654 0.0097338608 -0.0213315123 0.0052152230 0.0015303753 -0.0251933112 -0.0125077040 -0.0009892924 0.0019074359 0.0040974397 -0.0012671482 -0.0015941112 0.0042176052 0.0032071762 0.0008380668 -0.0016065304 0.0033101498 -0.0007767078 -0.0017324285 -0.0008399953 -0.0026224285 -0.0041746207 -0.0035042821 0.0007689149 0.0012538559 0.0032394464 0.0254130301 0.0152129441 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004618075 0.0226235790 -0.0180088751 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.1229335091 -0.0006471879 -0.0118041967 0.0098719271 -0.0001659156 -0.0619571404 -0.1228421765 -0.0204718128 0.0238021152 -0.0153820377 -0.0249315814 0.0511805117 -0.0017136100 -0.0015650065 0.0061954208 -0.0017958623 0.0017551449 0.0061939716 -0.0010675546 0.0004366865 0.0022193763 -0.0006463601 -0.0002880049 0.0019553137 0.0007624398 0.0005041162 -0.0064684344 0.0011752907 0.0003922387 -0.0027257484 0.0073909906 0.0258821387 0.0115024863 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0013134438 0.0190991841 -0.0200936758 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos= 0.611 and it is: 0.914 rad or : 52.37 degrees. The length**2 of DerCp is:0.0349 and GrDif is:0.0438 But the length of DerCp is:0.1867 and GrDif is:0.2094 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1867) and UGrDif(L=0.2094) is 52.37 degs Angle of Force (L=0.2013) and UGrDif(L=0.2094) is 16.09 degs Angle of Force (L=0.2013) and DerCp (L=0.1867) is 54.35 degs Projected Gradient of iVec State. 0.0030669464 -0.0007478440 0.0071166748 -0.0055780294 0.0006607636 -0.0048134859 -0.0003576400 -0.0212775185 0.0060250336 -0.0000183645 -0.0251691172 -0.0075520638 -0.0011306456 0.0016442478 0.0042762155 -0.0013904399 -0.0013398544 0.0043864111 0.0028755930 0.0008125035 -0.0013216550 0.0030031262 -0.0007443192 -0.0014582024 -0.0006398246 -0.0023864171 -0.0043669832 -0.0031430998 0.0007450055 0.0009576914 0.0035596637 0.0254433759 0.0149372331 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002472855 0.0223591742 -0.0181868691 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00759 MAX= 0.02544 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.711808 0.488444 -0.331495 -0.111669 0.382335 0.381911 2 C 0.488444 5.246587 -0.113999 -0.039170 -0.035920 -0.035996 3 C -0.331495 -0.113999 5.717795 0.483549 0.005062 0.004977 4 C -0.111669 -0.039170 0.483549 5.248965 -0.007749 -0.007351 5 H 0.382335 -0.035920 0.005062 -0.007749 0.488423 -0.025236 6 H 0.381911 -0.035996 0.004977 -0.007351 -0.025236 0.489583 7 H -0.039112 0.401170 -0.004683 0.000851 0.002311 -0.002088 8 H -0.039160 0.401486 -0.004682 0.000863 -0.002078 0.002321 9 H 0.004619 -0.007687 0.382294 -0.035941 0.000040 -0.000134 10 H -0.004629 0.000846 -0.039563 0.400802 0.000516 -0.001378 11 H -0.005150 0.000841 -0.038004 0.396541 -0.001455 0.000533 12 H 0.004469 -0.009072 0.379937 -0.034714 -0.000139 0.000037 7 8 9 10 11 12 1 C -0.039112 -0.039160 0.004619 -0.004629 -0.005150 0.004469 2 C 0.401170 0.401486 -0.007687 0.000846 0.000841 -0.009072 3 C -0.004683 -0.004682 0.382294 -0.039563 -0.038004 0.379937 4 C 0.000851 0.000863 -0.035941 0.400802 0.396541 -0.034714 5 H 0.002311 -0.002078 0.000040 0.000516 -0.001455 -0.000139 6 H -0.002088 0.002321 -0.000134 -0.001378 0.000533 0.000037 7 H 0.492244 -0.026173 -0.001496 -0.000001 -0.000021 0.000545 8 H -0.026173 0.491931 0.000544 -0.000022 0.000003 -0.001638 9 H -0.001496 0.000544 0.485892 -0.001851 0.002148 -0.024362 10 H -0.000001 -0.000022 -0.001851 0.489077 -0.025015 0.002150 11 H -0.000021 0.000003 0.002148 -0.025015 0.500225 -0.002026 12 H 0.000545 -0.001638 -0.024362 0.002150 -0.002026 0.494890 Mulliken atomic charges: 1 1 C -0.442370 2 C -0.297533 3 C -0.441188 4 C -0.294978 5 H 0.193890 6 H 0.192821 7 H 0.176453 8 H 0.176604 9 H 0.195932 10 H 0.179067 11 H 0.171378 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.189922 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055659 2 C 0.055525 3 C -0.055334 4 C 0.055468 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 454.5862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0080 Y= -0.0259 Z= -0.0091 Tot= 0.0286 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4216 YY= -24.8136 ZZ= -25.4167 XY= -0.0530 XZ= 2.1198 YZ= -0.0097 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5377 YY= 2.0704 ZZ= 1.4673 XY= -0.0530 XZ= 2.1198 YZ= -0.0097 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -99.1788 YYY= -0.2696 ZZZ= -0.0538 XYY= -26.9118 XXY= -0.3064 XXZ= 4.7924 XZZ= -27.6738 YZZ= -0.0617 YYZ= -0.0204 XYZ= -0.0197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -490.8844 YYYY= -52.3009 ZZZZ= -138.2297 XXXY= -1.5728 XXXZ= -1.8614 YYYX= -0.8145 YYYZ= -0.3401 ZZZX= -15.9143 ZZZY= -0.7336 XXYY= -76.4794 XXZZ= -92.6175 YYZZ= -26.7131 XXYZ= -0.1939 YYXZ= -4.1559 ZZXY= -0.2688 N-N= 1.173973895436D+02 E-N=-5.978236179679D+02 KE= 1.560476004675D+02 Cartesian Forces: Max 0.122933509 RMS 0.027392817 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 1 on chk file. ONIOM: generating point 1 -- low level on model system. Generating MM parameters for model system. Include all MM classes MM sanity checks: All charges sum to: 0.00000000 Charges of atoms sum to: 0.00000000 MMInit generated parameter data with length LenPar= 1530. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 29.5812871191 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.522488469985 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.941306829 RMS 0.216472982 ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.522488469985 ONIOM: gridpoint 2 method: high system: model energy: -155.933911501528 ONIOM: gridpoint 3 method: low system: real energy: 0.551851246331 ONIOM: extrapolated energy = -155.904548725182 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1853) and UGrDif(L=0.2085) is 53.08 degs Angle of Force (L=0.2256) and UGrDif(L=0.2085) is 29.06 degs Angle of Force (L=0.2256) and DerCp (L=0.1853) is 59.70 degs Conical Intersection: SCoef= 0.05511360 EDif= -0.00574653 (' Scaled Projected Gradient of iVec State. ') 0.0144815142 0.0053293251 0.0096181522 0.0109099241 0.0113633020 -0.0140877830 -0.0028426142 -0.0294126356 0.0142509059 -0.0027862819 -0.0320666436 -0.0124052121 0.0125751064 0.0092729824 0.0051672083 -0.0018692503 -0.0012976160 0.0045640335 0.0026756562 0.0007869148 -0.0012229399 0.0141202462 0.0032592661 -0.0024550769 -0.0013656157 0.0007329932 -0.0083072882 -0.0030631800 0.0020344381 0.0023144141 0.0021718611 0.0496333668 0.0227213977 -0.0062900473 0.0028618815 -0.0211357690 -0.0170904760 -0.0104694353 0.0095151735 0.0047329077 -0.0228805871 -0.0025461636 -0.0173698982 0.0379545242 -0.0239679442 0.0067640313 0.0030137528 0.0216860947 0.0051684845 -0.0227266378 -0.0068657955 -0.0209223682 -0.0073891915 0.0031565921 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014481514 -0.005329325 -0.009618152 2 6 -0.010909924 -0.011363302 0.014087783 3 6 0.002842614 0.029412636 -0.014250906 4 6 0.002786282 0.032066644 0.012405212 5 1 -0.012575106 -0.009272982 -0.005167208 6 1 0.001869250 0.001297616 -0.004564034 7 1 -0.002675656 -0.000786915 0.001222940 8 1 -0.014120246 -0.003259266 0.002455077 9 1 0.001365616 -0.000732993 0.008307288 10 1 0.003063180 -0.002034438 -0.002314414 11 6 -0.002171861 -0.049633367 -0.022721398 12 1 0.006290047 -0.002861881 0.021135769 13 1 0.017090476 0.010469435 -0.009515173 14 1 -0.004732908 0.022880587 0.002546164 15 6 0.017369898 -0.037954524 0.023967944 16 1 -0.006764031 -0.003013753 -0.021686095 17 1 -0.005168485 0.022726638 0.006865796 18 1 0.020922368 0.007389192 -0.003156592 ------------------------------------------------------------------- Cartesian Forces: Max 0.049633367 RMS 0.014977718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028385441 RMS 0.010191945 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00332 0.01004 0.01368 0.01543 Eigenvalues --- 0.01565 0.01691 0.01834 0.01889 0.02045 Eigenvalues --- 0.02226 0.02972 0.03559 0.05273 0.06618 Eigenvalues --- 0.07243 0.07243 0.07243 0.11751 0.12760 Eigenvalues --- 0.14646 0.15026 0.15533 0.15789 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20083 0.21820 0.27304 0.27753 0.30253 Eigenvalues --- 0.32884 0.34568 0.35096 0.35516 0.36454 Eigenvalues --- 0.36892 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.375481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 62.81 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.096 Iteration 1 RMS(Cart)= 0.06202149 RMS(Int)= 0.00238680 Iteration 2 RMS(Cart)= 0.00231348 RMS(Int)= 0.00020782 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00020780 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74869 -0.01678 0.00000 -0.00413 -0.00395 2.74474 R2 4.02987 -0.00346 0.00000 -0.00775 -0.00819 4.02168 R3 4.09410 0.00887 0.00000 0.01272 0.01290 4.10700 R4 2.03743 -0.00063 0.00000 -0.00020 -0.00037 2.03706 R5 2.03754 -0.00520 0.00000 -0.00158 -0.00173 2.03581 R6 4.96105 -0.00761 0.00000 -0.03729 -0.03725 4.92381 R7 4.10222 0.00755 0.00000 0.01497 0.01477 4.11699 R8 2.02338 -0.00302 0.00000 -0.00026 -0.00030 2.02308 R9 2.02337 -0.00157 0.00000 -0.00049 -0.00019 2.02318 R10 4.68294 -0.00438 0.00000 -0.01549 -0.01552 4.66742 R11 4.95712 0.01229 0.00000 0.07897 0.07861 5.03573 R12 2.74864 0.00017 0.00000 0.00005 0.00001 2.74865 R13 4.94842 0.00634 0.00000 0.01560 0.01567 4.96409 R14 4.94569 0.00031 0.00000 0.00465 0.00411 4.94980 R15 2.03796 -0.00161 0.00000 -0.00055 -0.00054 2.03742 R16 2.91018 -0.02463 0.00000 -0.00881 -0.00874 2.90144 R17 4.68603 -0.01290 0.00000 -0.05794 -0.05765 4.62838 R18 4.71111 0.00295 0.00000 0.02048 0.02077 4.73189 R19 2.02256 0.00586 0.00000 0.00140 0.00138 2.02393 R20 2.91018 -0.02768 0.00000 -0.00918 -0.00905 2.90113 R21 4.94733 0.02839 0.00000 0.14674 0.14644 5.09378 R22 4.75173 0.01780 0.00000 0.07949 0.08026 4.83200 R23 2.02201 0.02222 0.00000 0.00573 0.00573 2.02774 R24 2.02201 0.02212 0.00000 0.00571 0.00571 2.02771 R25 2.02201 0.01727 0.00000 0.00445 0.00445 2.02646 R26 2.02201 0.02282 0.00000 0.00589 0.00589 2.02789 R27 2.02201 0.02043 0.00000 0.00520 0.00524 2.02725 R28 2.02201 0.02230 0.00000 0.00575 0.00575 2.02776 A1 2.07977 0.00272 0.00000 0.00484 0.00470 2.08447 A2 2.08080 -0.00046 0.00000 0.00416 0.00425 2.08505 A3 1.96580 0.00151 0.00000 0.00532 0.00514 1.97094 A4 2.10693 -0.00253 0.00000 -0.00067 -0.00069 2.10624 A5 2.10682 0.00096 0.00000 0.00053 0.00049 2.10731 A6 2.06716 0.00184 0.00000 0.00094 0.00095 2.06812 A7 2.09040 -0.01193 0.00000 -0.01015 -0.01028 2.08012 A8 2.08961 0.00886 0.00000 0.00288 0.00317 2.09279 A9 1.97128 0.00279 0.00000 0.00054 0.00045 1.97173 A10 2.10645 -0.00521 0.00000 -0.00419 -0.00458 2.10187 A11 2.10679 0.01085 0.00000 0.00397 0.00373 2.11052 A12 2.06524 -0.00592 0.00000 -0.00419 -0.00459 2.06065 A13 1.91063 -0.00222 0.00000 -0.00146 -0.00148 1.90915 A14 1.91063 -0.00304 0.00000 -0.00303 -0.00304 1.90760 A15 1.91063 0.02275 0.00000 0.01499 0.01497 1.92561 A16 1.91063 -0.00195 0.00000 -0.00383 -0.00385 1.90679 A17 1.91063 -0.00613 0.00000 -0.00127 -0.00130 1.90934 A18 1.91063 -0.00942 0.00000 -0.00540 -0.00540 1.90524 A19 1.91063 0.00277 0.00000 0.00157 0.00154 1.91217 A20 1.91063 -0.00318 0.00000 -0.00374 -0.00333 1.90731 A21 1.91063 0.00228 0.00000 0.00223 0.00212 1.91275 A22 1.91063 -0.00038 0.00000 -0.00089 -0.00094 1.90969 A23 1.91063 -0.00231 0.00000 -0.00092 -0.00093 1.90970 A24 1.91063 0.00082 0.00000 0.00175 0.00154 1.91217 D1 -2.79054 -0.00526 0.00000 -0.00915 -0.00932 -2.79986 D2 0.27753 -0.00069 0.00000 0.00383 0.00400 0.28153 D3 -0.26346 0.00190 0.00000 0.01787 0.01794 -0.24551 D4 2.80460 0.00647 0.00000 0.03086 0.03127 2.83587 D5 -0.22347 0.00275 0.00000 0.01855 0.01857 -0.20490 D6 2.81232 -0.00063 0.00000 -0.03104 -0.03112 2.78120 D7 -2.79865 0.00242 0.00000 0.03160 0.03131 -2.76734 D8 0.23714 -0.00096 0.00000 -0.01799 -0.01837 0.21876 D9 3.04804 -0.00157 0.00000 -0.01364 -0.01356 3.03448 D10 -1.14075 -0.00229 0.00000 -0.01606 -0.01581 -1.15656 D11 0.95365 -0.00184 0.00000 -0.01484 -0.01467 0.93898 D12 0.43677 0.00282 0.00000 0.00193 0.00181 0.43858 D13 2.53116 0.00210 0.00000 -0.00049 -0.00044 2.53073 D14 -1.65763 0.00255 0.00000 0.00072 0.00071 -1.65692 D15 3.07592 0.00318 0.00000 -0.05334 -0.05328 3.02264 D16 -1.11287 -0.00244 0.00000 -0.06078 -0.06073 -1.17359 D17 0.98153 -0.00190 0.00000 -0.06007 -0.06003 0.92150 D18 -0.16902 -0.00011 0.00000 -0.10180 -0.10184 -0.27086 D19 1.92537 -0.00573 0.00000 -0.10924 -0.10929 1.81609 D20 -2.26342 -0.00519 0.00000 -0.10852 -0.10859 -2.37200 Item Value Threshold Converged? Maximum Force 0.028385 0.000450 NO RMS Force 0.010192 0.000300 NO Maximum Displacement 0.179438 0.001800 NO RMS Displacement 0.062102 0.001200 NO Predicted change in Energy=-1.128479D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061002 0.236234 -0.063211 0.676867 2 6 10061002 -0.290387 -0.003155 -0.675422 3 6 10061002 1.888166 0.008071 -0.662982 4 6 10061002 2.406572 0.049244 0.695398 5 1 10011000 0.159796 0.802924 1.314026 6 1 10011000 0.190695 -0.990966 1.222561 7 1 10011000 -0.514037 -0.900430 -1.214856 8 1 10011000 -0.514838 0.937890 -1.133995 9 1 10011000 1.940058 -0.914971 -1.217709 10 1 10011000 2.660770 -0.856879 1.206675 11 6 10061003 2.792085 1.382010 1.352657 12 1 10011000 3.036076 1.213180 2.383852 13 1 10011000 3.646715 1.791472 0.849349 14 1 10011000 1.978850 2.078052 1.288445 15 6 10061003 1.987133 1.251543 -1.558172 16 1 10011000 1.656014 1.007882 -2.549417 17 1 10011000 1.366186 2.028188 -1.155562 18 1 10011000 3.005275 1.588385 -1.594871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452453 0.000000 3 C 2.128182 2.178618 0.000000 4 C 2.173328 3.025802 1.454523 0.000000 5 H 1.077963 2.193247 2.743651 2.449232 0.000000 6 H 1.077304 2.193068 2.726676 2.504006 1.796486 7 H 2.200558 1.070565 2.626884 3.616754 3.122613 8 H 2.201257 1.070623 2.619321 3.559635 2.542863 9 H 2.686620 2.469893 1.078157 2.192561 3.539799 10 H 2.605567 3.602841 2.200154 1.071018 3.003554 11 C 3.012927 3.941246 2.601456 1.535211 2.695511 12 H 3.518819 4.680169 3.471770 2.145204 3.096098 13 H 3.885998 4.587634 2.925775 2.144065 3.654006 14 H 2.827675 3.652072 2.846245 2.156551 2.221613 15 C 3.128837 2.746017 1.535376 2.588442 3.433648 16 H 3.684009 2.884880 2.147592 3.465710 4.148116 17 H 3.001423 2.664793 2.143821 2.902529 3.009238 18 H 3.944129 3.773563 2.147962 2.823603 4.144320 6 7 8 9 10 6 H 0.000000 7 H 2.538868 0.000000 8 H 3.125959 1.840097 0.000000 9 H 3.003492 2.454140 3.076786 0.000000 10 H 2.473762 3.993133 4.334099 2.529909 0.000000 11 C 3.523516 4.767818 4.161300 3.550894 2.247482 12 H 3.781937 5.479174 5.005998 4.324526 2.410756 13 H 4.452564 5.368345 4.688366 3.809231 2.848427 14 H 3.552564 4.620860 3.658778 3.903908 3.014220 15 C 3.998564 3.317333 2.556982 2.193608 3.541696 16 H 4.513355 3.183053 2.592473 2.356160 4.312203 17 H 4.019022 3.480740 2.174273 2.999230 3.947116 18 H 4.744769 4.327143 3.609258 2.746585 3.734523 11 12 13 14 15 11 C 0.000000 12 H 1.073033 0.000000 13 H 1.073020 1.749858 0.000000 14 H 1.072357 1.750899 1.748344 0.000000 15 C 3.022895 4.079376 2.973532 2.964188 0.000000 16 H 4.081275 5.126779 4.016032 3.997332 1.073116 17 H 2.956670 3.997527 3.045737 2.520121 1.072775 18 H 2.962425 3.996495 2.535133 3.099489 1.073044 16 17 18 16 H 0.000000 17 H 1.751530 0.000000 18 H 1.751755 1.753007 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3610232 2.9419145 2.1611622 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 18 basis functions, 18 primitive gaussians, 18 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 59.8000826683 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.535874540352 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.938786514 RMS 0.215837313 ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.3540017876 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.573D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000138 CU -0.000958 UV -0.000158 TOTAL -155.932579 ITN= 1 MaxIt=128 E= -155.9313248057 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9331224934 DE=-1.80D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9333205572 DE=-1.98D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9333557770 DE=-3.52D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9333630376 DE=-7.26D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9333657163 DE=-2.68D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9333652186 DE= 4.98D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9333649644 DE= 2.54D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9333646079 DE= 3.56D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt=128 E= -155.9333643271 DE= 2.81D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt=128 E= -155.9333641161 DE= 2.11D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt=128 E= -155.9333639658 DE= 1.50D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt=128 E= -155.9333638606 DE= 1.05D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt=128 E= -155.9333637881 DE= 7.25D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt=128 E= -155.9333637386 DE= 4.95D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt=128 E= -155.9333637049 DE= 3.36D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt=128 E= -155.9333636822 DE= 2.27D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt=128 E= -155.9333636669 DE= 1.53D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt=128 E= -155.9333636567 DE= 1.03D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt=128 E= -155.9333636498 DE= 6.87D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.186427D+01 2 -0.102081D-02 0.101752D+01 3 0.826102D-02 -0.405311D+00 0.980752D+00 4 0.232746D+00 0.496177D-02 -0.284626D-02 0.137454D+00 Density Matrix for State 1 1 2 3 4 1 0.191494D+01 2 0.102057D-02 0.177311D+01 3 -0.826112D-02 0.405311D+00 0.118691D+00 4 -0.232746D+00 -0.496178D-02 0.284642D-02 0.193257D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188961D+01 2 -0.116692D-06 0.139531D+01 3 -0.524888D-07 -0.259938D-07 0.549722D+00 4 0.163182D-07 -0.725988D-08 0.814352D-07 0.165355D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0079496 Derivative Coupling 0.0972362805 0.0035761851 0.0524606543 0.0382999605 0.0031804828 -0.0577604259 -0.0958695807 -0.0025111260 -0.0517208929 -0.0399526752 -0.0022658315 0.0574342140 -0.0108682496 -0.0029124081 0.0036428969 -0.0086221764 0.0018427945 0.0033924435 -0.0034912611 0.0001157344 0.0019518612 -0.0035253687 -0.0003246348 0.0020129179 0.0099740356 0.0017907245 -0.0035781280 0.0050037037 0.0002126839 -0.0027553333 0.0024015289 -0.0003243952 -0.0015017506 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0094138025 -0.0023802097 -0.0035784572 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference -0.0069273849 0.0052663679 -0.1312480050 -0.0560961508 -0.0031293909 0.0269199746 0.0055230101 -0.0046941785 0.1311562021 0.0556530860 0.0014289330 -0.0262070431 0.0182447752 0.0002017832 -0.0043080756 0.0169676571 0.0004413049 -0.0039308161 0.0018657739 -0.0009917418 0.0009890405 0.0012816248 0.0009556210 0.0013272348 -0.0151183134 0.0007978805 0.0032876544 -0.0014562649 -0.0012513646 -0.0011209029 -0.0002060771 0.0009877676 -0.0015791324 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0197317359 -0.0000129823 0.0047138688 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State 0.0598723897 -0.0052461457 0.0624166659 0.0290249958 0.0028046474 -0.0436628344 -0.0605259648 -0.0156409502 -0.0518447397 -0.0366692011 -0.0222310960 0.0337787118 -0.0088819738 0.0003058390 0.0072071182 -0.0097886156 -0.0000267614 0.0068587940 -0.0003612376 0.0011268388 0.0002257528 0.0011068312 -0.0010661291 -0.0007025397 0.0073895443 -0.0017543670 -0.0062735911 -0.0007422974 0.0007683682 0.0001381958 0.0077522155 0.0225876873 0.0124137016 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0118233138 0.0183720687 -0.0205552351 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.0529450047 0.0000202222 -0.0688313391 -0.0270711550 -0.0003247435 -0.0167428599 -0.0550029547 -0.0203351287 0.0793114625 0.0189838849 -0.0208021630 0.0075716687 0.0093628014 0.0005076222 0.0028990426 0.0071790415 0.0004145435 0.0029279779 0.0015045362 0.0001350970 0.0012147933 0.0023884560 -0.0001105080 0.0006246950 -0.0077287690 -0.0009564866 -0.0029859368 -0.0021985623 -0.0004829964 -0.0009827071 0.0075461384 0.0235754549 0.0108345692 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0079084220 0.0183590864 -0.0158413664 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos=-0.596 and it is: 2.209 rad or :126.56 degrees. The length**2 of DerCp is:0.0343 and GrDif is:0.0435 But the length of DerCp is:0.1853 and GrDif is:0.2087 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1853) and UGrDif(L=0.2087) is 126.56 degs Angle of Force (L=0.1441) and UGrDif(L=0.2087) is 45.07 degs Angle of Force (L=0.1441) and DerCp (L=0.1853) is 85.46 degs Projected Gradient of iVec State. -0.0000566195 -0.0063803962 0.0053761100 -0.0049212436 0.0002819623 -0.0036447893 -0.0016925447 -0.0150375442 0.0047323073 -0.0018130230 -0.0205890046 -0.0059046393 0.0012016547 0.0020997193 0.0041774253 -0.0013057566 -0.0010515677 0.0040531059 0.0021038452 0.0008649360 -0.0007586331 0.0034792735 -0.0006853591 -0.0016581813 -0.0015494866 -0.0026787063 -0.0034806505 -0.0040393044 0.0003977443 0.0015811376 0.0062653175 0.0229745419 0.0130125449 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0023278875 0.0198036742 -0.0174857375 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00662 MAX= 0.02297 Cartesian Forces: Max 0.079311462 RMS 0.019605627 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 29.5749867584 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.514275707900 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.934667767 RMS 0.214252250 ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.514275707900 ONIOM: gridpoint 2 method: high system: model energy: -155.933363645209 ONIOM: gridpoint 3 method: low system: real energy: 0.535874540352 ONIOM: extrapolated energy = -155.911764812758 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1838) and UGrDif(L=0.2090) is 126.01 degs Angle of Force (L=0.1729) and UGrDif(L=0.2090) is 50.80 degs Angle of Force (L=0.1729) and DerCp (L=0.1838) is 86.36 degs Conical Intersection: SCoef= 0.07607288 EDif= -0.00794962 (' Scaled Projected Gradient of iVec State. ') 0.0015837697 -0.0027756052 -0.0009114711 0.0044279865 0.0088809552 -0.0069259451 0.0017009676 -0.0223312666 0.0215958499 0.0021128614 -0.0273275746 -0.0158796529 0.0069053206 0.0047215325 0.0039795110 -0.0005458012 -0.0011446693 0.0038522088 0.0022246383 0.0007906483 -0.0007635946 0.0125275189 0.0025005895 -0.0027045706 -0.0034096712 0.0002776493 -0.0071288563 -0.0045072879 0.0017296842 0.0033140056 0.0051627741 0.0455895781 0.0198046698 -0.0045053205 0.0023203982 -0.0199224473 -0.0168566743 -0.0081645919 0.0083911297 0.0128521416 -0.0159504146 0.0001248402 -0.0120677976 0.0349643369 -0.0236453301 0.0063240968 0.0031439370 0.0198534522 0.0055385536 -0.0206768278 -0.0057714148 -0.0194680763 -0.0065483592 0.0027376155 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001583770 0.002775605 0.000911471 2 6 -0.004427987 -0.008880955 0.006925945 3 6 -0.001700968 0.022331267 -0.021595850 4 6 -0.002112861 0.027327575 0.015879653 5 1 -0.006905321 -0.004721533 -0.003979511 6 1 0.000545801 0.001144669 -0.003852209 7 1 -0.002224638 -0.000790648 0.000763595 8 1 -0.012527519 -0.002500590 0.002704571 9 1 0.003409671 -0.000277649 0.007128856 10 1 0.004507288 -0.001729684 -0.003314006 11 6 -0.005162774 -0.045589578 -0.019804670 12 1 0.004505321 -0.002320398 0.019922447 13 1 0.016856674 0.008164592 -0.008391130 14 1 -0.012852142 0.015950415 -0.000124840 15 6 0.012067798 -0.034964337 0.023645330 16 1 -0.006324097 -0.003143937 -0.019853452 17 1 -0.005538554 0.020676828 0.005771415 18 1 0.019468076 0.006548359 -0.002737616 ------------------------------------------------------------------- Cartesian Forces: Max 0.045589578 RMS 0.013303778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026848759 RMS 0.008076236 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- 0.00255 0.00330 0.00988 0.01373 0.01471 Eigenvalues --- 0.01564 0.01682 0.01836 0.01931 0.02188 Eigenvalues --- 0.02786 0.03014 0.05156 0.06616 0.06779 Eigenvalues --- 0.07188 0.07232 0.09628 0.11823 0.12947 Eigenvalues --- 0.14618 0.14888 0.15442 0.15761 0.15981 Eigenvalues --- 0.15987 0.16000 0.16000 0.16000 0.19800 Eigenvalues --- 0.21712 0.25066 0.26541 0.27595 0.30405 Eigenvalues --- 0.33356 0.34622 0.35072 0.35371 0.35616 Eigenvalues --- 0.36728 0.36839 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37297 0.419371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 64.36 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.192 Iteration 1 RMS(Cart)= 0.05739429 RMS(Int)= 0.00202406 Iteration 2 RMS(Cart)= 0.00265240 RMS(Int)= 0.00035192 Iteration 3 RMS(Cart)= 0.00000737 RMS(Int)= 0.00035191 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00035191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74474 -0.00825 0.00000 -0.00365 -0.00349 2.74125 R2 4.02168 0.00156 0.00000 0.01367 0.01327 4.03495 R3 4.10700 0.00147 0.00000 -0.02642 -0.02734 4.07965 R4 2.03706 -0.00484 0.00000 -0.00404 -0.00409 2.03297 R5 2.03581 -0.00167 0.00000 -0.00103 -0.00112 2.03469 R6 4.92381 -0.00293 0.00000 0.03588 0.03618 4.95999 R7 4.11699 0.00298 0.00000 -0.00299 -0.00319 4.11381 R8 2.02308 -0.00155 0.00000 -0.00051 -0.00077 2.02231 R9 2.02318 -0.00055 0.00000 -0.00043 0.00010 2.02329 R10 4.66742 -0.00276 0.00000 -0.00428 -0.00375 4.66367 R11 5.03573 0.00931 0.00000 0.16177 0.16134 5.19707 R12 2.74865 0.00439 0.00000 0.00366 0.00362 2.75227 R13 4.96409 0.00390 0.00000 0.03636 0.03680 5.00089 R14 4.94980 -0.00090 0.00000 -0.00112 -0.00208 4.94772 R15 2.03742 -0.00196 0.00000 -0.00224 -0.00249 2.03493 R16 2.90144 -0.02197 0.00000 -0.02153 -0.02139 2.88005 R17 4.62838 0.00014 0.00000 0.03146 0.03164 4.66001 R18 4.73189 -0.00258 0.00000 -0.03929 -0.03912 4.69277 R19 2.02393 0.00263 0.00000 -0.00043 -0.00061 2.02332 R20 2.90113 -0.02685 0.00000 -0.02596 -0.02617 2.87496 R21 5.09378 0.00785 0.00000 0.04912 0.04959 5.14337 R22 4.83200 0.01292 0.00000 0.14322 0.14387 4.97587 R23 2.02774 0.02053 0.00000 0.01465 0.01465 2.04239 R24 2.02771 0.02048 0.00000 0.01462 0.01462 2.04234 R25 2.02646 0.02011 0.00000 0.01533 0.01533 2.04179 R26 2.02789 0.02100 0.00000 0.01497 0.01497 2.04286 R27 2.02725 0.01918 0.00000 0.01360 0.01367 2.04092 R28 2.02776 0.02062 0.00000 0.01472 0.01472 2.04248 A1 2.08447 0.00057 0.00000 -0.00370 -0.00334 2.08113 A2 2.08505 -0.00431 0.00000 -0.01069 -0.01073 2.07432 A3 1.97094 0.00288 0.00000 0.00183 0.00161 1.97255 A4 2.10624 -0.00191 0.00000 -0.00298 -0.00338 2.10286 A5 2.10731 0.00111 0.00000 0.00083 0.00080 2.10811 A6 2.06812 0.00079 0.00000 0.00016 -0.00004 2.06807 A7 2.08012 -0.00988 0.00000 -0.02539 -0.02544 2.05467 A8 2.09279 0.00657 0.00000 0.00382 0.00364 2.09642 A9 1.97173 0.00253 0.00000 -0.00142 -0.00191 1.96982 A10 2.10187 -0.00691 0.00000 -0.01598 -0.01685 2.08503 A11 2.11052 0.01154 0.00000 0.01251 0.01157 2.12209 A12 2.06065 -0.00503 0.00000 -0.00679 -0.00747 2.05318 A13 1.90915 0.00005 0.00000 0.00079 0.00078 1.90994 A14 1.90760 0.00023 0.00000 0.00246 0.00245 1.91005 A15 1.92561 0.00546 0.00000 0.00053 0.00053 1.92614 A16 1.90679 -0.00126 0.00000 -0.00188 -0.00188 1.90491 A17 1.90934 -0.00217 0.00000 -0.00237 -0.00237 1.90696 A18 1.90524 -0.00237 0.00000 0.00046 0.00045 1.90569 A19 1.91217 0.00207 0.00000 0.00290 0.00285 1.91502 A20 1.90731 -0.00121 0.00000 -0.00533 -0.00480 1.90251 A21 1.91275 0.00174 0.00000 0.00464 0.00450 1.91725 A22 1.90969 -0.00076 0.00000 -0.00278 -0.00285 1.90684 A23 1.90970 -0.00194 0.00000 -0.00236 -0.00238 1.90732 A24 1.91217 0.00009 0.00000 0.00293 0.00267 1.91485 D1 -2.79986 -0.00022 0.00000 0.01731 0.01664 -2.78322 D2 0.28153 -0.00040 0.00000 -0.02189 -0.02235 0.25918 D3 -0.24551 -0.00090 0.00000 -0.00552 -0.00546 -0.25097 D4 2.83587 -0.00108 0.00000 -0.04472 -0.04445 2.79143 D5 -0.20490 0.00227 0.00000 0.02477 0.02494 -0.17997 D6 2.78120 -0.00128 0.00000 -0.05400 -0.05322 2.72798 D7 -2.76734 0.00298 0.00000 0.06904 0.06857 -2.69877 D8 0.21876 -0.00057 0.00000 -0.00973 -0.00959 0.20917 D9 3.03448 -0.00170 0.00000 -0.00761 -0.00752 3.02696 D10 -1.15656 -0.00211 0.00000 -0.01250 -0.01221 -1.16877 D11 0.93898 -0.00167 0.00000 -0.00935 -0.00915 0.92983 D12 0.43858 0.00296 0.00000 0.04174 0.04161 0.48019 D13 2.53073 0.00255 0.00000 0.03684 0.03692 2.56764 D14 -1.65692 0.00299 0.00000 0.03999 0.03998 -1.61694 D15 3.02264 0.00187 0.00000 0.00742 0.00734 3.02998 D16 -1.17359 0.00051 0.00000 0.00709 0.00701 -1.16659 D17 0.92150 0.00111 0.00000 0.00953 0.00944 0.93095 D18 -0.27086 -0.00180 0.00000 -0.07039 -0.07031 -0.34117 D19 1.81609 -0.00317 0.00000 -0.07072 -0.07064 1.74545 D20 -2.37200 -0.00257 0.00000 -0.06829 -0.06820 -2.44021 Item Value Threshold Converged? Maximum Force 0.026849 0.000450 NO RMS Force 0.008076 0.000300 NO Maximum Displacement 0.179430 0.001800 NO RMS Displacement 0.058726 0.001200 NO Predicted change in Energy=-8.039151D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061002 0.225563 -0.028555 0.679105 2 6 10061002 -0.302198 -0.061463 -0.671692 3 6 10061002 1.872310 0.041039 -0.678271 4 6 10061002 2.382656 0.058520 0.685712 5 1 10011000 0.126495 0.871357 1.260214 6 1 10011000 0.179443 -0.922930 1.276830 7 1 10011000 -0.516901 -0.995380 -1.148075 8 1 10011000 -0.569351 0.843401 -1.177853 9 1 10011000 1.958072 -0.877624 -1.233504 10 1 10011000 2.669176 -0.861416 1.152633 11 6 10061003 2.803069 1.354474 1.362687 12 1 10011000 3.041371 1.158207 2.398443 13 1 10011000 3.677344 1.751984 0.867040 14 1 10011000 2.005017 2.081089 1.312076 15 6 10061003 1.999495 1.278857 -1.558261 16 1 10011000 1.674765 1.047112 -2.562991 17 1 10011000 1.376194 2.062999 -1.154487 18 1 10011000 3.028841 1.607559 -1.582760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450608 0.000000 3 C 2.135202 2.176932 0.000000 4 C 2.158860 3.010877 1.456436 0.000000 5 H 1.075800 2.187737 2.737704 2.465973 0.000000 6 H 1.076713 2.184225 2.759973 2.483307 1.795146 7 H 2.196494 1.070158 2.646357 3.588998 3.114245 8 H 2.200111 1.070677 2.618220 3.578164 2.535578 9 H 2.716722 2.467909 1.076838 2.177160 3.554187 10 H 2.624715 3.577310 2.191261 1.070696 3.078848 11 C 3.003929 3.973192 2.599410 1.521361 2.721755 12 H 3.506181 4.700295 3.475764 2.139315 3.142348 13 H 3.888499 4.636058 2.928048 2.139373 3.679486 14 H 2.831555 3.721438 2.853225 2.150751 2.234947 15 C 3.140377 2.807179 1.524058 2.582915 3.408517 16 H 3.710583 2.952005 2.145549 3.468789 4.128550 17 H 3.010084 2.750169 2.135706 2.901248 2.968592 18 H 3.956169 3.835558 2.147010 2.821887 4.128936 6 7 8 9 10 6 H 0.000000 7 H 2.523947 0.000000 8 H 3.115460 1.839770 0.000000 9 H 3.076906 2.479245 3.058250 0.000000 10 H 2.493587 3.932211 4.338850 2.489896 0.000000 11 C 3.475249 4.779951 4.253087 3.526540 2.229847 12 H 3.712113 5.465988 5.091788 4.302230 2.401968 13 H 4.422488 5.403738 4.800159 3.779289 2.815639 14 H 3.515408 4.677293 3.789325 3.903353 3.020739 15 C 4.024699 3.416527 2.633116 2.181191 3.518264 16 H 4.567415 3.313179 2.645025 2.356355 4.293855 17 H 4.032281 3.596878 2.296325 2.998682 3.942944 18 H 4.764421 4.420015 3.700658 2.728491 3.702374 11 12 13 14 15 11 C 0.000000 12 H 1.080787 0.000000 13 H 1.080757 1.761314 0.000000 14 H 1.080471 1.762366 1.761545 0.000000 15 C 3.030409 4.093356 2.986822 2.980342 0.000000 16 H 4.096155 5.147406 4.033892 4.024216 1.081036 17 H 2.978950 4.026758 3.078733 2.545521 1.080008 18 H 2.964909 4.006502 2.538294 3.106851 1.080832 16 17 18 16 H 0.000000 17 H 1.762116 0.000000 18 H 1.763087 1.766943 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3577770 2.9365799 2.1377337 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 18 basis functions, 18 primitive gaussians, 18 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 59.6533631814 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.536277601185 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.958165186 RMS 0.216857500 ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.4394089756 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.392D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000107 CU -0.002003 UV -0.000154 TOTAL -155.933397 ITN= 1 MaxIt=128 E= -155.9311329375 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9335513892 DE=-2.42D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9338969684 DE=-3.46D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9338985335 DE=-1.57D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9339242103 DE=-2.57D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9339218363 DE= 2.37D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9339196508 DE= 2.19D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9339180368 DE= 1.61D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9339169475 DE= 1.09D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt=128 E= -155.9339162279 DE= 7.20D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt=128 E= -155.9339157681 DE= 4.60D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt=128 E= -155.9339154737 DE= 2.94D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt=128 E= -155.9339152868 DE= 1.87D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt=128 E= -155.9339151676 DE= 1.19D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt=128 E= -155.9339150915 DE= 7.61D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt=128 E= -155.9339150427 DE= 4.88D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt=128 E= -155.9339150114 DE= 3.14D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt=128 E= -155.9339149911 DE= 2.02D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt=128 E= -155.9339149780 DE= 1.31D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt=128 E= -155.9339149695 DE= 8.51D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.188339D+01 2 -0.113142D-01 0.122204D+01 3 -0.698061D-02 0.121856D+01 0.744398D+00 4 -0.108592D+00 -0.216172D-01 -0.445450D-02 0.150167D+00 Density Matrix for State 1 1 2 3 4 1 0.189759D+01 2 0.113143D-01 0.157265D+01 3 0.698065D-02 -0.121856D+01 0.357730D+00 4 0.108592D+00 0.216171D-01 0.445456D-02 0.172025D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.189049D+01 2 0.331118D-07 0.139735D+01 3 0.187056D-07 -0.756666D-07 0.551064D+00 4 -0.367689D-07 -0.184088D-07 0.299217D-07 0.161096D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0081103 Derivative Coupling 0.0192926680 -0.0004488434 0.0717013580 0.0328215465 0.0017900896 -0.0209161714 -0.0176763507 0.0010939111 -0.0716871202 -0.0338405206 -0.0015132932 0.0204427201 -0.0100690916 -0.0004750276 0.0024247185 -0.0108867950 0.0000504664 0.0026811476 -0.0010688868 0.0004798530 -0.0003946582 -0.0013204995 -0.0006572718 -0.0002459385 0.0099137695 -0.0000587667 -0.0022835483 0.0011039139 0.0007296238 0.0003379410 0.0004623554 -0.0005975190 0.0005707067 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0112678908 -0.0003932221 -0.0026311552 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference 0.1930198479 0.0113376871 0.0896282467 0.0731342455 0.0048733068 -0.1129503046 -0.1859588271 -0.0104912676 -0.0854459937 -0.0799347413 -0.0042400717 0.1095474840 -0.0183745953 -0.0054462117 0.0067410120 -0.0167372520 0.0044008090 0.0065803740 -0.0059759111 0.0002390450 0.0036974511 -0.0083147290 -0.0005527183 0.0049372103 0.0183116504 0.0044580314 -0.0067740353 0.0098925569 0.0005699493 -0.0056794485 0.0058819268 -0.0004612034 -0.0037942805 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0150558282 -0.0046873558 -0.0064877154 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State -0.0397113425 -0.0042222858 -0.0477886082 -0.0359172522 -0.0045041539 0.0278779012 0.0323777027 -0.0070878794 0.0515586946 0.0316796377 -0.0149119464 -0.0315750482 0.0082977437 0.0018156997 0.0005334185 0.0064792367 -0.0016719173 0.0005062114 0.0033505972 0.0009316997 -0.0007067326 0.0055100484 -0.0003326494 -0.0021881450 -0.0076939902 -0.0028850969 0.0005797705 -0.0058856072 0.0005046275 0.0015002805 0.0043437580 0.0167001286 0.0116627280 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0028305324 0.0156637737 -0.0119604706 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.1533085054 0.0071154012 0.0418396385 0.0372169933 0.0003691528 -0.0850724034 -0.1535811243 -0.0175791470 -0.0338872991 -0.0482551035 -0.0191520182 0.0779724358 -0.0100768516 -0.0036305120 0.0072744304 -0.0102580153 0.0027288917 0.0070865853 -0.0026253139 0.0011707447 0.0029907184 -0.0028046806 -0.0008853677 0.0027490653 0.0106176603 0.0015729345 -0.0061942647 0.0040069497 0.0010745769 -0.0041791680 0.0102256847 0.0162389252 0.0078684475 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0122252958 0.0109764179 -0.0184481861 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos= 0.704 and it is: 0.790 rad or : 45.26 degrees. The length**2 of DerCp is:0.0145 and GrDif is:0.1257 But the length of DerCp is:0.1205 and GrDif is:0.3546 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1205) and UGrDif(L=0.3546) is 45.26 degs Angle of Force (L=0.2633) and UGrDif(L=0.3546) is 12.91 degs Angle of Force (L=0.2633) and DerCp (L=0.1205) is 55.67 degs Projected Gradient of iVec State. -0.0006490998 -0.0027650833 0.0035543279 -0.0076156060 -0.0028283577 -0.0000748709 -0.0047736910 -0.0080771809 0.0008484492 0.0018222087 -0.0163466030 -0.0043814814 0.0002224231 0.0007502176 0.0028242514 -0.0017840779 -0.0009873845 0.0029087387 0.0018916572 0.0012213774 -0.0003629034 0.0035683487 -0.0007631071 -0.0015802940 0.0002897227 -0.0022498185 -0.0016412893 -0.0038226771 0.0009759507 0.0008301702 0.0054676636 0.0163149724 0.0113975924 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0053831278 0.0147550169 -0.0143226908 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00511 MAX= 0.01635 Cartesian Forces: Max 0.153581124 RMS 0.035833847 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 29.5815895470 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.520583627668 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.953941143 RMS 0.215554783 ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.520583627668 ONIOM: gridpoint 2 method: high system: model energy: -155.933914963973 ONIOM: gridpoint 3 method: low system: real energy: 0.536277601185 ONIOM: extrapolated energy = -155.918220990456 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1203) and UGrDif(L=0.3520) is 45.87 degs Angle of Force (L=0.2694) and UGrDif(L=0.3520) is 19.27 degs Angle of Force (L=0.2694) and DerCp (L=0.1203) is 58.91 degs Conical Intersection: SCoef= 0.04608547 EDif= -0.00811032 (' Scaled Projected Gradient of iVec State. ') 0.0106272597 0.0009284869 0.0118509424 0.0057023410 0.0037597746 -0.0088995342 -0.0101537448 -0.0143181780 0.0026560028 -0.0018875546 -0.0207983119 -0.0068990218 0.0032527358 0.0026968745 0.0033976472 -0.0032157189 -0.0009230018 0.0033366147 0.0015925079 0.0012192995 -0.0002843196 0.0080801531 0.0008993339 -0.0020255342 0.0006515415 0.0008880440 -0.0059518551 -0.0037156996 0.0025505898 0.0027493852 0.0037661196 0.0322183746 0.0156080175 -0.0033350223 0.0021720845 -0.0157668909 -0.0135671253 -0.0060780529 0.0064466540 0.0092910946 -0.0130557455 -0.0000853361 -0.0026268844 0.0263609002 -0.0190927665 0.0051726885 0.0024023795 0.0155128833 0.0058650508 -0.0160305987 -0.0045075674 -0.0154997425 -0.0048922533 0.0019546788 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010627260 -0.000928487 -0.011850942 2 6 -0.005702341 -0.003759775 0.008899534 3 6 0.010153745 0.014318178 -0.002656003 4 6 0.001887555 0.020798312 0.006899022 5 1 -0.003252736 -0.002696875 -0.003397647 6 1 0.003215719 0.000923002 -0.003336615 7 1 -0.001592508 -0.001219299 0.000284320 8 1 -0.008080153 -0.000899334 0.002025534 9 1 -0.000651541 -0.000888044 0.005951855 10 1 0.003715700 -0.002550590 -0.002749385 11 6 -0.003766120 -0.032218375 -0.015608018 12 1 0.003335022 -0.002172085 0.015766891 13 1 0.013567125 0.006078053 -0.006446654 14 1 -0.009291095 0.013055746 0.000085336 15 6 0.002626884 -0.026360900 0.019092766 16 1 -0.005172688 -0.002402380 -0.015512883 17 1 -0.005865051 0.016030599 0.004507567 18 1 0.015499742 0.004892253 -0.001954679 ------------------------------------------------------------------- Cartesian Forces: Max 0.032218375 RMS 0.009970639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019297505 RMS 0.006458015 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- 0.00248 0.00322 0.00983 0.01363 0.01539 Eigenvalues --- 0.01588 0.01807 0.01869 0.01912 0.02264 Eigenvalues --- 0.02908 0.04090 0.05437 0.06589 0.07157 Eigenvalues --- 0.07203 0.07827 0.08882 0.11747 0.12930 Eigenvalues --- 0.14747 0.14855 0.15498 0.15771 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16136 0.20117 Eigenvalues --- 0.20775 0.22432 0.26984 0.27601 0.29859 Eigenvalues --- 0.33663 0.33963 0.34719 0.35258 0.35574 Eigenvalues --- 0.36748 0.36989 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37788 0.437811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 67.22 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.142 Iteration 1 RMS(Cart)= 0.04020690 RMS(Int)= 0.00121674 Iteration 2 RMS(Cart)= 0.00140819 RMS(Int)= 0.00021228 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00021228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74125 -0.01300 0.00000 -0.00857 -0.00851 2.73274 R2 4.03495 -0.00780 0.00000 -0.03799 -0.03836 3.99658 R3 4.07965 0.00670 0.00000 0.01685 0.01730 4.09695 R4 2.03297 -0.00068 0.00000 -0.00230 -0.00240 2.03056 R5 2.03469 -0.00210 0.00000 -0.00150 -0.00152 2.03317 R6 4.95999 -0.00026 0.00000 0.05697 0.05665 5.01664 R7 4.11381 0.00599 0.00000 0.02768 0.02762 4.14143 R8 2.02231 -0.00131 0.00000 0.00011 0.00035 2.02265 R9 2.02329 -0.00290 0.00000 -0.00152 -0.00166 2.02163 R10 4.66367 -0.00235 0.00000 -0.01000 -0.00958 4.65409 R11 5.19707 0.00454 0.00000 0.10346 0.10402 5.30108 R12 2.75227 -0.00423 0.00000 -0.00279 -0.00274 2.74952 R13 5.00089 0.00427 0.00000 0.03057 0.03018 5.03107 R14 4.94772 0.00516 0.00000 0.08167 0.08197 5.02968 R15 2.03493 -0.00125 0.00000 -0.00219 -0.00238 2.03255 R16 2.88005 -0.01455 0.00000 -0.01918 -0.01947 2.86058 R17 4.66001 -0.00472 0.00000 -0.00750 -0.00732 4.65269 R18 4.69277 -0.00133 0.00000 -0.04211 -0.04206 4.65071 R19 2.02332 0.00214 0.00000 0.00005 0.00024 2.02357 R20 2.87496 -0.01930 0.00000 -0.02487 -0.02477 2.85018 R21 5.14337 0.01047 0.00000 0.06220 0.06199 5.20536 R22 4.97587 0.00566 0.00000 0.08045 0.08000 5.05587 R23 2.04239 0.01624 0.00000 0.01565 0.01565 2.05804 R24 2.04234 0.01617 0.00000 0.01559 0.01559 2.05792 R25 2.04179 0.01564 0.00000 0.01661 0.01661 2.05840 R26 2.04286 0.01649 0.00000 0.01585 0.01585 2.05871 R27 2.04092 0.01606 0.00000 0.01549 0.01538 2.05630 R28 2.04248 0.01629 0.00000 0.01570 0.01570 2.05818 A1 2.08113 0.00073 0.00000 0.00155 0.00146 2.08259 A2 2.07432 -0.00070 0.00000 -0.00037 -0.00038 2.07394 A3 1.97255 0.00207 0.00000 0.00924 0.00919 1.98174 A4 2.10286 -0.00067 0.00000 -0.00073 -0.00070 2.10216 A5 2.10811 -0.00115 0.00000 -0.00337 -0.00349 2.10462 A6 2.06807 0.00201 0.00000 0.00218 0.00201 2.07008 A7 2.05467 -0.00699 0.00000 -0.01443 -0.01446 2.04021 A8 2.09642 0.00535 0.00000 0.01025 0.01030 2.10672 A9 1.96982 0.00218 0.00000 0.00779 0.00783 1.97765 A10 2.08503 -0.00565 0.00000 -0.01711 -0.01732 2.06770 A11 2.12209 0.00708 0.00000 0.01065 0.01033 2.13242 A12 2.05318 -0.00152 0.00000 -0.00335 -0.00385 2.04933 A13 1.90994 0.00005 0.00000 0.00149 0.00149 1.91143 A14 1.91005 -0.00008 0.00000 0.00318 0.00317 1.91323 A15 1.92614 0.00487 0.00000 -0.00279 -0.00279 1.92335 A16 1.90491 -0.00096 0.00000 -0.00113 -0.00113 1.90377 A17 1.90696 -0.00186 0.00000 -0.00243 -0.00243 1.90453 A18 1.90569 -0.00208 0.00000 0.00168 0.00168 1.90737 A19 1.91502 0.00094 0.00000 0.00123 0.00127 1.91629 A20 1.90251 0.00152 0.00000 0.00221 0.00157 1.90408 A21 1.91725 0.00082 0.00000 0.00274 0.00291 1.92016 A22 1.90684 -0.00119 0.00000 -0.00354 -0.00347 1.90337 A23 1.90732 -0.00132 0.00000 -0.00318 -0.00316 1.90416 A24 1.91485 -0.00077 0.00000 0.00052 0.00084 1.91569 D1 -2.78322 -0.00361 0.00000 -0.00323 -0.00298 -2.78620 D2 0.25918 -0.00125 0.00000 -0.02597 -0.02615 0.23302 D3 -0.25097 0.00079 0.00000 0.01831 0.01857 -0.23240 D4 2.79143 0.00314 0.00000 -0.00444 -0.00461 2.78682 D5 -0.17997 0.00251 0.00000 0.04887 0.04887 -0.13110 D6 2.72798 0.00179 0.00000 -0.00094 -0.00088 2.72710 D7 -2.69877 0.00096 0.00000 0.04019 0.04012 -2.65865 D8 0.20917 0.00023 0.00000 -0.00961 -0.00962 0.19955 D9 3.02696 -0.00033 0.00000 0.07493 0.07504 3.10200 D10 -1.16877 -0.00029 0.00000 0.07269 0.07253 -1.09624 D11 0.92983 0.00020 0.00000 0.07636 0.07633 1.00616 D12 0.48019 0.00131 0.00000 0.07411 0.07404 0.55422 D13 2.56764 0.00135 0.00000 0.07187 0.07153 2.63917 D14 -1.61694 0.00184 0.00000 0.07554 0.07532 -1.54162 D15 3.02998 0.00058 0.00000 -0.01296 -0.01283 3.01716 D16 -1.16659 -0.00061 0.00000 -0.01151 -0.01138 -1.17796 D17 0.93095 -0.00019 0.00000 -0.00915 -0.00903 0.92192 D18 -0.34117 -0.00069 0.00000 -0.06371 -0.06384 -0.40501 D19 1.74545 -0.00188 0.00000 -0.06226 -0.06239 1.68306 D20 -2.44021 -0.00146 0.00000 -0.05990 -0.06003 -2.50024 Item Value Threshold Converged? Maximum Force 0.019298 0.000450 NO RMS Force 0.006458 0.000300 NO Maximum Displacement 0.145814 0.001800 NO RMS Displacement 0.040492 0.001200 NO Predicted change in Energy=-5.913128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061002 0.216332 -0.032577 0.651751 2 6 10061002 -0.314494 -0.066955 -0.692965 3 6 10061002 1.873402 0.055007 -0.659449 4 6 10061002 2.380810 0.079635 0.703971 5 1 10011000 0.108011 0.861678 1.237573 6 1 10011000 0.203010 -0.934657 1.237970 7 1 10011000 -0.515402 -1.002288 -1.172985 8 1 10011000 -0.617067 0.835149 -1.181971 9 1 10011000 1.957601 -0.874976 -1.193219 10 1 10011000 2.695198 -0.842496 1.148380 11 6 10061003 2.813886 1.358094 1.376882 12 1 10011000 3.035582 1.160709 2.424716 13 1 10011000 3.708897 1.742571 0.889989 14 1 10011000 2.021857 2.103224 1.313968 15 6 10061003 1.996507 1.271324 -1.552127 16 1 10011000 1.597603 1.045536 -2.540428 17 1 10011000 1.427141 2.090673 -1.117897 18 1 10011000 3.042489 1.559581 -1.647313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446105 0.000000 3 C 2.114900 2.191549 0.000000 4 C 2.168014 3.039338 1.454986 0.000000 5 H 1.074528 2.183539 2.714040 2.462099 0.000000 6 H 1.075908 2.179272 2.714746 2.461047 1.798845 7 H 2.192131 1.070342 2.662325 3.616844 3.110274 8 H 2.193180 1.069798 2.661595 3.621442 2.525991 9 H 2.673120 2.462837 1.075578 2.165576 3.513644 10 H 2.654692 3.612514 2.179244 1.070825 3.099307 11 C 3.034315 4.012704 2.594068 1.508251 2.754559 12 H 3.537726 4.738153 3.476393 2.135043 3.173232 13 H 3.925037 4.686981 2.935587 2.136299 3.723327 14 H 2.874039 3.767757 2.848089 2.143795 2.282560 15 C 3.118696 2.805329 1.513755 2.580269 3.393619 16 H 3.641463 2.882164 2.143664 3.474551 4.065216 17 H 3.017600 2.805212 2.133837 2.876276 2.966272 18 H 3.975906 3.850419 2.146248 2.855976 4.173822 6 7 8 9 10 6 H 0.000000 7 H 2.516624 0.000000 8 H 3.108191 1.840269 0.000000 9 H 2.998804 2.476360 3.090884 0.000000 10 H 2.495500 3.965126 4.383620 2.455237 0.000000 11 C 3.477453 4.812212 4.311918 3.510733 2.215603 12 H 3.717847 5.498317 5.143541 4.288998 2.399526 13 H 4.424916 5.443786 4.881638 3.776022 2.788713 14 H 3.541568 4.718774 3.847291 3.893558 3.026232 15 C 3.983419 3.409215 2.675450 2.176450 3.499877 16 H 4.488023 3.244730 2.606613 2.373382 4.286804 17 H 4.025075 3.652796 2.399840 3.013659 3.917584 18 H 4.754863 4.409846 3.759480 2.703748 3.702227 11 12 13 14 15 11 C 0.000000 12 H 1.089066 0.000000 13 H 1.089005 1.774064 0.000000 14 H 1.089260 1.774749 1.776494 0.000000 15 C 3.042159 4.111835 3.019649 2.984494 0.000000 16 H 4.113679 5.170464 4.087931 4.019337 1.089424 17 H 2.946805 4.000253 3.059280 2.503560 1.088148 18 H 3.039509 4.091523 2.629731 3.179060 1.089142 16 17 18 16 H 0.000000 17 H 1.773404 0.000000 18 H 1.774708 1.780924 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4288795 2.8918909 2.1206096 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 18 basis functions, 18 primitive gaussians, 18 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 59.5679037515 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.536178775941 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.995487632 RMS 0.221496263 ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.4977335555 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.667D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000088 CU -0.000174 UV -0.000137 TOTAL -155.930892 ITN= 1 MaxIt=128 E= -155.9304933354 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9314354168 DE=-9.42D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9314968040 DE=-6.14D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9315108735 DE=-1.41D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9315109185 DE=-4.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9315094670 DE= 1.45D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9315081628 DE= 1.30D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9315070398 DE= 1.12D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9315063082 DE= 7.32D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt=128 E= -155.9315057927 DE= 5.15D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt=128 E= -155.9315054616 DE= 3.31D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt=128 E= -155.9315052412 DE= 2.20D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt=128 E= -155.9315050994 DE= 1.42D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt=128 E= -155.9315050068 DE= 9.26D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt=128 E= -155.9315049472 DE= 5.96D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt=128 E= -155.9315049086 DE= 3.86D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt=128 E= -155.9315048837 DE= 2.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt=128 E= -155.9315048677 DE= 1.60D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt=128 E= -155.9315048574 DE= 1.03D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt=128 E= -155.9315048507 DE= 6.64D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.186278D+01 2 -0.326894D-02 0.101108D+01 3 0.248539D-01 -0.322285D+00 0.988031D+00 4 0.241482D+00 0.732246D-02 -0.113427D-01 0.138110D+00 Density Matrix for State 1 1 2 3 4 1 0.191700D+01 2 0.326889D-02 0.177681D+01 3 -0.248539D-01 0.322285D+00 0.107763D+00 4 -0.241482D+00 -0.732249D-02 0.113428D-01 0.198431D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188989D+01 2 -0.220558D-07 0.139394D+01 3 -0.123690D-07 -0.308236D-07 0.547897D+00 4 0.153994D-07 -0.155616D-07 0.264510D-07 0.168271D+00 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0127034 Derivative Coupling 0.0978594370 0.0059543118 0.0586367667 0.0390163999 0.0032058830 -0.0586106854 -0.0931462649 -0.0048171583 -0.0557185950 -0.0434345047 -0.0025218878 0.0559488434 -0.0106995744 -0.0029081866 0.0037644209 -0.0107996238 0.0017748000 0.0038963224 -0.0030336606 0.0001745423 0.0017728248 -0.0037407960 -0.0005795643 0.0021845665 0.0104232284 0.0019419429 -0.0036551601 0.0049245750 0.0005710745 -0.0027043494 0.0026248435 -0.0003520032 -0.0016866962 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0100059406 -0.0024437543 -0.0038282585 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference 0.0085673200 0.0033146315 -0.1253711308 -0.0491745495 -0.0030232695 0.0175668985 -0.0096229327 -0.0051750881 0.1267592937 0.0496986660 0.0022585767 -0.0175737600 0.0155455693 0.0002464639 -0.0034097329 0.0169453103 0.0013596289 -0.0038114521 0.0008067683 -0.0008644476 0.0014022702 0.0006523102 0.0010574676 0.0014374563 -0.0146202701 0.0011313838 0.0029321138 0.0000812783 -0.0012951904 -0.0017543262 0.0006822703 0.0010014917 -0.0019649018 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0195617402 -0.0000116483 0.0037872713 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State 0.0519711845 0.0018983807 0.0561748792 0.0261168150 -0.0000335126 -0.0360902521 -0.0559862724 -0.0066697261 -0.0552433818 -0.0334922396 -0.0123108341 0.0348704098 -0.0079793919 -0.0012832371 0.0046849408 -0.0091899845 -0.0005280598 0.0048589786 -0.0004236585 0.0012352208 0.0007721288 0.0002425715 -0.0017411664 0.0006996293 0.0083772115 -0.0012453021 -0.0026961981 0.0000177009 0.0015157905 -0.0017726137 0.0063302001 0.0098651665 0.0081793045 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0140158634 0.0092972797 -0.0144378254 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.0605385045 0.0052130122 -0.0691962515 -0.0230577345 -0.0030567821 -0.0185233536 -0.0656092051 -0.0118448142 0.0715159119 0.0162064264 -0.0100522574 0.0172966498 0.0075661774 -0.0010367731 0.0012752080 0.0077553258 0.0008315691 0.0010475265 0.0003831098 0.0003707731 0.0021743990 0.0008948817 -0.0006836988 0.0021370856 -0.0062430587 -0.0001139184 0.0002359156 0.0000989792 0.0002206001 -0.0035269399 0.0070124704 0.0108666582 0.0062144028 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0055458768 0.0092856314 -0.0106505541 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos=-0.526 and it is: 2.125 rad or :121.73 degrees. The length**2 of DerCp is:0.0354 and GrDif is:0.0387 But the length of DerCp is:0.1882 and GrDif is:0.1967 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1882) and UGrDif(L=0.1967) is 121.73 degs Angle of Force (L=0.1422) and UGrDif(L=0.1967) is 42.31 degs Angle of Force (L=0.1422) and DerCp (L=0.1882) is 80.73 degs Projected Gradient of iVec State. -0.0027035377 -0.0009348154 0.0003570824 -0.0049733610 -0.0024083872 0.0006661412 -0.0042042335 -0.0048181524 -0.0008558687 0.0002272969 -0.0104637948 -0.0003588347 0.0009105576 0.0004301129 0.0019210893 0.0000047116 -0.0013068903 0.0019484184 0.0014607278 0.0009822759 0.0000019662 0.0025056876 -0.0012215663 -0.0003007283 -0.0001905891 -0.0021604271 -0.0000794652 -0.0027955030 0.0009590652 -0.0005297935 0.0049436235 0.0102442172 0.0088006108 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0048146192 0.0106983623 -0.0115706179 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00361 MAX= 0.01157 Cartesian Forces: Max 0.071515912 RMS 0.019344418 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 29.6061197958 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.523900184555 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.991682042 RMS 0.220407915 ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.523900184555 ONIOM: gridpoint 2 method: high system: model energy: -155.931504846455 ONIOM: gridpoint 3 method: low system: real energy: 0.536178775941 ONIOM: extrapolated energy = -155.919226255070 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1868) and UGrDif(L=0.1974) is 121.22 degs Angle of Force (L=0.1543) and UGrDif(L=0.1974) is 42.92 degs Angle of Force (L=0.1543) and DerCp (L=0.1868) is 82.00 degs Conical Intersection: SCoef= 0.12873298 EDif= -0.01270342 (' Scaled Projected Gradient of iVec State. ') 0.0007668557 0.0023689730 -0.0123642458 -0.0013225668 0.0034099796 -0.0009841620 -0.0027291463 -0.0094938200 0.0209090417 0.0065136131 -0.0122087770 -0.0093127404 0.0058232936 0.0020905884 0.0017457970 0.0016471738 -0.0012657502 0.0015692954 0.0015307587 0.0008532179 0.0001189895 0.0060206346 -0.0000960466 -0.0006719434 -0.0027035424 0.0006481152 -0.0034846868 -0.0030977438 0.0023849998 0.0015709554 0.0025325341 0.0200900276 0.0103347491 -0.0021044911 0.0015636628 -0.0113550472 -0.0098073253 -0.0040401807 0.0047549251 0.0061867473 -0.0094989746 -0.0002154825 -0.0061058710 0.0164293844 -0.0120477127 0.0041757784 0.0016548151 0.0109530838 0.0038922803 -0.0120261429 -0.0030794627 -0.0112189829 -0.0028640718 0.0015586466 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000766856 -0.002368973 0.012364246 2 6 0.001322567 -0.003409980 0.000984162 3 6 0.002729146 0.009493820 -0.020909042 4 6 -0.006513613 0.012208777 0.009312740 5 1 -0.005823294 -0.002090588 -0.001745797 6 1 -0.001647174 0.001265750 -0.001569295 7 1 -0.001530759 -0.000853218 -0.000118989 8 1 -0.006020635 0.000096047 0.000671943 9 1 0.002703542 -0.000648115 0.003484687 10 1 0.003097744 -0.002385000 -0.001570955 11 6 -0.002532534 -0.020090028 -0.010334749 12 1 0.002104491 -0.001563663 0.011355047 13 1 0.009807325 0.004040181 -0.004754925 14 1 -0.006186747 0.009498975 0.000215482 15 6 0.006105871 -0.016429384 0.012047713 16 1 -0.004175778 -0.001654815 -0.010953084 17 1 -0.003892280 0.012026143 0.003079463 18 1 0.011218983 0.002864072 -0.001558647 ------------------------------------------------------------------- Cartesian Forces: Max 0.020909042 RMS 0.007361677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011809371 RMS 0.004458647 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- 0.00244 0.00340 0.00845 0.01335 0.01556 Eigenvalues --- 0.01639 0.01753 0.01898 0.02173 0.02234 Eigenvalues --- 0.02850 0.03786 0.05551 0.06667 0.07152 Eigenvalues --- 0.07168 0.07705 0.11322 0.12471 0.13803 Eigenvalues --- 0.14530 0.15158 0.15426 0.15937 0.15986 Eigenvalues --- 0.15999 0.16000 0.16035 0.17185 0.19570 Eigenvalues --- 0.21425 0.22526 0.27119 0.28381 0.29902 Eigenvalues --- 0.33320 0.34320 0.35009 0.35418 0.35667 Eigenvalues --- 0.36926 0.37077 0.37230 0.37230 0.37230 Eigenvalues --- 0.37263 0.38571 0.539841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 65.60 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.164 Iteration 1 RMS(Cart)= 0.03967025 RMS(Int)= 0.00101753 Iteration 2 RMS(Cart)= 0.00099343 RMS(Int)= 0.00032298 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00032298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73274 0.00074 0.00000 -0.00345 -0.00332 2.72942 R2 3.99658 0.01114 0.00000 0.03369 0.03338 4.02996 R3 4.09695 -0.00258 0.00000 -0.01985 -0.01972 4.07724 R4 2.03056 -0.00199 0.00000 -0.00206 -0.00218 2.02838 R5 2.03317 -0.00269 0.00000 -0.00301 -0.00321 2.02997 R6 5.01664 -0.00497 0.00000 0.02175 0.02192 5.03856 R7 4.14143 -0.00115 0.00000 -0.00022 -0.00025 4.14117 R8 2.02265 0.00153 0.00000 0.00158 0.00167 2.02433 R9 2.02163 0.00232 0.00000 0.00078 0.00084 2.02246 R10 4.65409 0.00153 0.00000 0.02138 0.02110 4.67519 R11 5.30108 0.00432 0.00000 0.09070 0.09049 5.39158 R12 2.74952 0.00529 0.00000 0.00109 0.00107 2.75059 R13 5.03107 -0.00074 0.00000 0.00623 0.00608 5.03715 R14 5.02968 -0.00221 0.00000 0.04371 0.04349 5.07318 R15 2.03255 -0.00165 0.00000 -0.00274 -0.00261 2.02994 R16 2.86058 -0.00852 0.00000 -0.01710 -0.01714 2.84344 R17 4.65269 0.00052 0.00000 -0.00101 -0.00081 4.65189 R18 4.65071 0.00167 0.00000 -0.00435 -0.00396 4.64675 R19 2.02357 0.00537 0.00000 0.00287 0.00276 2.02633 R20 2.85018 -0.00962 0.00000 -0.02234 -0.02212 2.82806 R21 5.20536 0.00456 0.00000 0.07143 0.07097 5.27633 R22 5.05587 0.00646 0.00000 0.10431 0.10495 5.16082 R23 2.05804 0.01164 0.00000 0.01761 0.01761 2.07564 R24 2.05792 0.01161 0.00000 0.01756 0.01756 2.07548 R25 2.05840 0.01098 0.00000 0.01839 0.01839 2.07680 R26 2.05871 0.01181 0.00000 0.01778 0.01778 2.07649 R27 2.05630 0.01148 0.00000 0.01790 0.01794 2.07425 R28 2.05818 0.01167 0.00000 0.01766 0.01766 2.07584 A1 2.08259 -0.00126 0.00000 -0.00591 -0.00615 2.07644 A2 2.07394 -0.00039 0.00000 -0.00188 -0.00158 2.07236 A3 1.98174 0.00095 0.00000 0.00455 0.00451 1.98625 A4 2.10216 0.00035 0.00000 0.00013 -0.00018 2.10197 A5 2.10462 -0.00027 0.00000 -0.00579 -0.00629 2.09832 A6 2.07008 -0.00036 0.00000 0.00002 -0.00037 2.06971 A7 2.04021 -0.00470 0.00000 -0.01769 -0.01794 2.02227 A8 2.10672 0.00317 0.00000 0.00858 0.00901 2.11573 A9 1.97765 0.00132 0.00000 0.00570 0.00566 1.98331 A10 2.06770 -0.00202 0.00000 -0.02051 -0.02170 2.04601 A11 2.13242 0.00412 0.00000 0.00641 0.00540 2.13782 A12 2.04933 -0.00282 0.00000 -0.00779 -0.00912 2.04021 A13 1.91143 -0.00003 0.00000 0.00161 0.00161 1.91304 A14 1.91323 -0.00055 0.00000 0.00216 0.00215 1.91538 A15 1.92335 0.00409 0.00000 -0.00137 -0.00137 1.92198 A16 1.90377 -0.00047 0.00000 -0.00094 -0.00094 1.90283 A17 1.90453 -0.00154 0.00000 -0.00308 -0.00308 1.90145 A18 1.90737 -0.00155 0.00000 0.00160 0.00160 1.90898 A19 1.91629 0.00088 0.00000 0.00091 0.00089 1.91718 A20 1.90408 0.00065 0.00000 0.00657 0.00679 1.91087 A21 1.92016 0.00002 0.00000 0.00037 0.00030 1.92046 A22 1.90337 -0.00100 0.00000 -0.00451 -0.00454 1.89883 A23 1.90416 -0.00070 0.00000 -0.00365 -0.00365 1.90051 A24 1.91569 0.00014 0.00000 0.00025 0.00012 1.91581 D1 -2.78620 0.00215 0.00000 0.03705 0.03709 -2.74911 D2 0.23302 -0.00054 0.00000 -0.01714 -0.01675 0.21628 D3 -0.23240 0.00118 0.00000 0.03261 0.03271 -0.19969 D4 2.78682 -0.00152 0.00000 -0.02159 -0.02112 2.76569 D5 -0.13110 0.00268 0.00000 0.07462 0.07424 -0.05686 D6 2.72710 -0.00077 0.00000 -0.01665 -0.01668 2.71043 D7 -2.65865 0.00270 0.00000 0.07895 0.07838 -2.58027 D8 0.19955 -0.00076 0.00000 -0.01233 -0.01254 0.18701 D9 3.10200 -0.00109 0.00000 0.04529 0.04532 -3.13586 D10 -1.09624 -0.00139 0.00000 0.04433 0.04446 -1.05177 D11 1.00616 -0.00080 0.00000 0.04898 0.04908 1.05524 D12 0.55422 0.00092 0.00000 0.05715 0.05709 0.61131 D13 2.63917 0.00062 0.00000 0.05619 0.05623 2.69540 D14 -1.54162 0.00121 0.00000 0.06084 0.06085 -1.48078 D15 3.01716 0.00171 0.00000 -0.00144 -0.00134 3.01582 D16 -1.17796 0.00078 0.00000 -0.00030 -0.00019 -1.17815 D17 0.92192 0.00108 0.00000 0.00219 0.00230 0.92423 D18 -0.40501 -0.00160 0.00000 -0.09380 -0.09391 -0.49892 D19 1.68306 -0.00253 0.00000 -0.09266 -0.09277 1.59029 D20 -2.50024 -0.00223 0.00000 -0.09016 -0.09027 -2.59051 Item Value Threshold Converged? Maximum Force 0.011809 0.000450 NO RMS Force 0.004459 0.000300 NO Maximum Displacement 0.101114 0.001800 NO RMS Displacement 0.039883 0.001200 NO Predicted change in Energy=-4.300631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061002 0.207091 -0.059715 0.663629 2 6 10061002 -0.314245 -0.055700 -0.683342 3 6 10061002 1.873478 0.069434 -0.660870 4 6 10061002 2.358085 0.101866 0.711258 5 1 10011000 0.069447 0.810324 1.276994 6 1 10011000 0.209029 -0.982256 1.213944 7 1 10011000 -0.520360 -0.977759 -1.188170 8 1 10011000 -0.649767 0.857925 -1.128464 9 1 10011000 1.970123 -0.871537 -1.169924 10 1 10011000 2.721189 -0.818250 1.125190 11 6 10061003 2.803882 1.366063 1.376633 12 1 10011000 3.003135 1.172824 2.439367 13 1 10011000 3.723739 1.731442 0.900591 14 1 10011000 2.021152 2.133074 1.294087 15 6 10061003 2.015300 1.262626 -1.566551 16 1 10011000 1.583751 1.036731 -2.551523 17 1 10011000 1.479456 2.116961 -1.133187 18 1 10011000 3.076878 1.515176 -1.692816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444347 0.000000 3 C 2.132563 2.191414 0.000000 4 C 2.157580 3.018457 1.455551 0.000000 5 H 1.073373 2.177185 2.749321 2.461673 0.000000 6 H 1.074212 2.175319 2.718708 2.458954 1.799111 7 H 2.191152 1.071227 2.665543 3.613704 3.101958 8 H 2.188119 1.070242 2.684610 3.606019 2.511127 9 H 2.670066 2.474002 1.074199 2.153340 3.525427 10 H 2.666290 3.614710 2.167165 1.072286 3.115611 11 C 3.047055 3.998453 2.588110 1.496547 2.792116 12 H 3.534156 4.718643 3.479233 2.132933 3.176326 13 H 3.953632 4.691272 2.936647 2.134567 3.787346 14 H 2.914896 3.762318 2.846450 2.139864 2.357778 15 C 3.160998 2.818656 1.504685 2.579395 3.475150 16 H 3.665322 2.878522 2.143402 3.481279 4.123338 17 H 3.096026 2.853100 2.137920 2.869595 3.082920 18 H 4.033460 3.871228 2.145519 2.879875 4.285001 6 7 8 9 10 6 H 0.000000 7 H 2.510414 0.000000 8 H 3.100107 1.841207 0.000000 9 H 2.965895 2.492814 3.139519 0.000000 10 H 2.519072 3.985563 4.387694 2.415468 0.000000 11 C 3.503475 4.808565 4.296674 3.490983 2.200291 12 H 3.735380 5.495366 5.115884 4.274752 2.402276 13 H 4.451464 5.451153 4.899760 3.760013 2.748905 14 H 3.604927 4.722094 3.824732 3.886084 3.037908 15 C 4.004155 3.404713 2.730987 2.171177 3.474736 16 H 4.488308 3.216237 2.654369 2.387381 4.272345 17 H 4.090006 3.685048 2.473618 3.028734 3.906102 18 H 4.786541 4.405623 3.826011 2.682298 3.675942 11 12 13 14 15 11 C 0.000000 12 H 1.098384 0.000000 13 H 1.098296 1.788619 0.000000 14 H 1.098993 1.788305 1.793028 0.000000 15 C 3.048752 4.126895 3.037324 2.990144 0.000000 16 H 4.126450 5.190583 4.120590 4.022686 1.098833 17 H 2.935498 3.997016 3.053143 2.487037 1.097644 18 H 3.085171 4.146996 2.681596 3.227684 1.098487 16 17 18 16 H 0.000000 17 H 1.785903 0.000000 18 H 1.787657 1.796410 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3745750 2.9104159 2.1083274 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 18 basis functions, 18 primitive gaussians, 18 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 59.4159484630 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.522659309012 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.970299533 RMS 0.213636061 ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.5318966912 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.448D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000180 CU -0.000584 UV -0.000264 TOTAL -155.934694 ITN= 1 MaxIt=128 E= -155.9336660573 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9345431854 DE=-8.77D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9346984057 DE=-1.55D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9347036303 DE=-5.22D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9347034075 DE= 2.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9346996203 DE= 3.79D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9346966760 DE= 2.94D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9346945275 DE= 2.15D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9346930579 DE= 1.47D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt=128 E= -155.9346920841 DE= 9.74D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt=128 E= -155.9346914428 DE= 6.41D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt=128 E= -155.9346910243 DE= 4.18D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt=128 E= -155.9346907510 DE= 2.73D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt=128 E= -155.9346905727 DE= 1.78D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt=128 E= -155.9346904563 DE= 1.16D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt=128 E= -155.9346903802 DE= 7.60D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt=128 E= -155.9346903305 DE= 4.97D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt=128 E= -155.9346902980 DE= 3.25D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt=128 E= -155.9346902767 DE= 2.13D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt=128 E= -155.9346902628 DE= 1.39D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt=128 E= -155.9346902537 DE= 9.11D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.187203D+01 2 0.121746D-01 0.107048D+01 3 0.269170D-01 0.771819D+00 0.917497D+00 4 0.202924D+00 -0.249741D-01 -0.108339D-01 0.139990D+00 Density Matrix for State 1 1 2 3 4 1 0.190842D+01 2 -0.121745D-01 0.172273D+01 3 -0.269170D-01 -0.771819D+00 0.182955D+00 4 -0.202924D+00 0.249741D-01 0.108339D-01 0.185890D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.189023D+01 2 0.134897D-07 0.139661D+01 3 0.370975D-08 -0.396523D-07 0.550226D+00 4 0.174097D-07 -0.109091D-07 -0.115715D-08 0.162940D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0079102 Derivative Coupling 0.0625773297 0.0021629497 0.0857108854 0.0450531646 0.0049746633 -0.0449948522 -0.0577024364 0.0000629750 -0.0841129176 -0.0493831843 -0.0036683205 0.0427260374 -0.0135470908 -0.0025918570 0.0037574146 -0.0134622083 0.0001667640 0.0038389399 -0.0025904267 0.0004501164 0.0007877485 -0.0024125643 -0.0009042846 0.0007353276 0.0117354799 0.0006962546 -0.0031781783 0.0034567420 0.0011303325 -0.0011696267 0.0011217387 -0.0006254027 -0.0001706082 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0151534558 -0.0018541908 -0.0039301704 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference 0.1507871442 0.0123169129 0.0129734139 0.0326256811 0.0053280768 -0.0793576133 -0.1430764412 -0.0108993927 -0.0057809639 -0.0399565625 -0.0043910213 0.0735863153 -0.0059661108 -0.0047545019 0.0035032537 -0.0061209478 0.0033874823 0.0037672697 -0.0050519478 -0.0005686488 0.0040610455 -0.0054232792 -0.0005079220 0.0043086659 0.0059984359 0.0035834217 -0.0035031309 0.0086994418 0.0003966382 -0.0057178364 0.0046865212 0.0001613791 -0.0040033068 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0027980650 -0.0040524242 -0.0038371127 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State -0.0204728212 -0.0021940546 -0.0115739408 -0.0145612569 -0.0030523468 0.0139372120 0.0123542087 -0.0015796018 0.0062442032 0.0108011893 -0.0025733148 -0.0080922724 0.0020572657 0.0005537705 0.0000107702 0.0019372848 -0.0007997176 -0.0000262032 0.0021668121 0.0005024602 -0.0005945719 0.0029992727 -0.0008297020 -0.0003776301 -0.0010735988 -0.0020040095 0.0023536040 -0.0032147323 0.0002459972 -0.0008065756 0.0032601092 0.0043414089 0.0067970289 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0037462666 0.0073891103 -0.0078716244 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.1303143230 0.0101228583 0.0013994731 0.0180644242 0.0022757300 -0.0654204013 -0.1307222324 -0.0124789945 0.0004632393 -0.0291553731 -0.0069643361 0.0654940430 -0.0039088451 -0.0042007313 0.0035140239 -0.0041836629 0.0025877647 0.0037410664 -0.0028851357 -0.0000661886 0.0034664736 -0.0024240066 -0.0013376240 0.0039310358 0.0049248372 0.0015794121 -0.0011495269 0.0054847095 0.0006426354 -0.0065244120 0.0079466304 0.0045027880 0.0027937221 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0065443315 0.0033366861 -0.0117087371 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos= 0.704 and it is: 0.789 rad or : 45.22 degrees. The length**2 of DerCp is:0.0309 and GrDif is:0.0586 But the length of DerCp is:0.1757 and GrDif is:0.2420 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1757) and UGrDif(L=0.2420) is 45.22 degs Angle of Force (L=0.2113) and UGrDif(L=0.2420) is 6.53 degs Angle of Force (L=0.2113) and DerCp (L=0.1757) is 49.23 degs Projected Gradient of iVec State. -0.0020913923 -0.0010221005 -0.0010157023 -0.0070623821 -0.0020940103 0.0029154096 -0.0049000846 -0.0023957443 -0.0035922461 0.0022647562 -0.0033148925 0.0022401049 0.0000927502 -0.0000949616 0.0006952556 -0.0000294390 -0.0005252406 0.0006873327 0.0014957751 0.0005098145 -0.0001998271 0.0023200674 -0.0009691192 0.0000299580 0.0006909058 -0.0016555622 0.0017338592 -0.0021714041 0.0004022711 -0.0013691259 0.0037394175 0.0042837067 0.0064756120 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0056510299 0.0068758389 -0.0086006305 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00267 MAX= 0.00860 Cartesian Forces: Max 0.130722232 RMS 0.028751871 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 29.6074912175 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.513418992042 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.966991113 RMS 0.212783130 ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.513418992042 ONIOM: gridpoint 2 method: high system: model energy: -155.934690247745 ONIOM: gridpoint 3 method: low system: real energy: 0.522659309012 ONIOM: extrapolated energy = -155.925449930775 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1744) and UGrDif(L=0.2410) is 45.91 degs Angle of Force (L=0.2121) and UGrDif(L=0.2410) is 8.35 degs Angle of Force (L=0.2121) and DerCp (L=0.1744) is 51.52 degs Conical Intersection: SCoef= 0.06563991 EDif= -0.00791023 (' Scaled Projected Gradient of iVec State. ') 0.0101294009 0.0021830344 0.0030339683 0.0042778957 0.0038254291 -0.0060868458 -0.0102642720 -0.0058042639 0.0007251022 -0.0005165123 -0.0041892178 0.0009892709 0.0015105539 0.0006625631 0.0011014941 -0.0009211741 -0.0004429213 0.0010271625 0.0011365952 0.0004610527 0.0000085531 0.0043573729 -0.0003992041 -0.0001742894 0.0005093761 0.0010205360 -0.0021463869 -0.0017830847 0.0021195580 0.0008270389 0.0005111969 0.0076064381 0.0048810855 -0.0008886418 0.0008818974 -0.0063355654 -0.0055507738 -0.0020095503 0.0026333235 0.0029264602 -0.0054003132 -0.0001765942 -0.0031703685 0.0069983088 -0.0054630926 0.0024066865 0.0009960792 0.0059764502 0.0016008635 -0.0072027618 -0.0015224640 -0.0062715746 -0.0013066643 0.0007017891 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010129401 -0.002183034 -0.003033968 2 6 -0.004277896 -0.003825429 0.006086846 3 6 0.010264272 0.005804264 -0.000725102 4 6 0.000516512 0.004189218 -0.000989271 5 1 -0.001510554 -0.000662563 -0.001101494 6 1 0.000921174 0.000442921 -0.001027163 7 1 -0.001136595 -0.000461053 -0.000008553 8 1 -0.004357373 0.000399204 0.000174289 9 1 -0.000509376 -0.001020536 0.002146387 10 1 0.001783085 -0.002119558 -0.000827039 11 6 -0.000511197 -0.007606438 -0.004881085 12 1 0.000888642 -0.000881897 0.006335565 13 1 0.005550774 0.002009550 -0.002633323 14 1 -0.002926460 0.005400313 0.000176594 15 6 0.003170368 -0.006998309 0.005463093 16 1 -0.002406687 -0.000996079 -0.005976450 17 1 -0.001600864 0.007202762 0.001522464 18 1 0.006271575 0.001306664 -0.000701789 ------------------------------------------------------------------- Cartesian Forces: Max 0.010264272 RMS 0.003893882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006506903 RMS 0.002501603 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- 0.00254 0.00408 0.00939 0.01368 0.01554 Eigenvalues --- 0.01618 0.01765 0.01930 0.02072 0.02242 Eigenvalues --- 0.02859 0.04546 0.05511 0.06626 0.07141 Eigenvalues --- 0.07153 0.07903 0.11737 0.13224 0.13619 Eigenvalues --- 0.14666 0.15092 0.15482 0.15967 0.15998 Eigenvalues --- 0.16000 0.16032 0.16048 0.17947 0.19969 Eigenvalues --- 0.20906 0.22591 0.27496 0.28976 0.31432 Eigenvalues --- 0.33335 0.34073 0.34906 0.35446 0.35580 Eigenvalues --- 0.36924 0.37105 0.37230 0.37230 0.37231 Eigenvalues --- 0.37264 0.38535 0.550631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 60.22 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.03927986 RMS(Int)= 0.00075643 Iteration 2 RMS(Cart)= 0.00083637 RMS(Int)= 0.00018966 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00018966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72942 -0.00640 0.00000 -0.01172 -0.01189 2.71753 R2 4.02996 0.00143 0.00000 0.03319 0.03331 4.06327 R3 4.07724 0.00314 0.00000 0.02423 0.02403 4.10126 R4 2.02838 0.00001 0.00000 -0.00149 -0.00155 2.02683 R5 2.02997 -0.00130 0.00000 -0.00231 -0.00235 2.02762 R6 5.03856 -0.00035 0.00000 0.06201 0.06190 5.10045 R7 4.14117 0.00320 0.00000 0.05426 0.05444 4.19561 R8 2.02433 -0.00078 0.00000 -0.00010 -0.00010 2.02423 R9 2.02246 0.00043 0.00000 0.00258 0.00239 2.02486 R10 4.67519 0.00021 0.00000 -0.00653 -0.00674 4.66844 R11 5.39158 0.00387 0.00000 0.12780 0.12786 5.51943 R12 2.75059 -0.00344 0.00000 -0.00730 -0.00718 2.74342 R13 5.03715 0.00231 0.00000 0.07385 0.07385 5.11100 R14 5.07318 0.00126 0.00000 0.04762 0.04798 5.12116 R15 2.02994 -0.00026 0.00000 -0.00079 -0.00070 2.02925 R16 2.84344 -0.00336 0.00000 -0.01116 -0.01112 2.83232 R17 4.65189 -0.00151 0.00000 0.00423 0.00434 4.65623 R18 4.64675 0.00082 0.00000 -0.02484 -0.02478 4.62197 R19 2.02633 0.00232 0.00000 0.00388 0.00395 2.03028 R20 2.82806 -0.00263 0.00000 -0.01285 -0.01282 2.81524 R21 5.27633 0.00456 0.00000 0.05741 0.05737 5.33370 R22 5.16082 0.00379 0.00000 0.14200 0.14174 5.30255 R23 2.07564 0.00645 0.00000 0.01832 0.01832 2.09397 R24 2.07548 0.00646 0.00000 0.01834 0.01834 2.09382 R25 2.07680 0.00584 0.00000 0.01921 0.01921 2.09601 R26 2.07649 0.00651 0.00000 0.01841 0.01841 2.09491 R27 2.07425 0.00612 0.00000 0.01858 0.01857 2.09281 R28 2.07584 0.00644 0.00000 0.01833 0.01833 2.09417 A1 2.07644 0.00041 0.00000 0.00100 0.00090 2.07734 A2 2.07236 0.00064 0.00000 0.00404 0.00396 2.07631 A3 1.98625 0.00048 0.00000 0.01105 0.01089 1.99714 A4 2.10197 -0.00036 0.00000 -0.00080 -0.00081 2.10116 A5 2.09832 0.00002 0.00000 -0.00257 -0.00264 2.09568 A6 2.06971 0.00050 0.00000 0.00128 0.00127 2.07097 A7 2.02227 -0.00312 0.00000 -0.01882 -0.01882 2.00346 A8 2.11573 0.00230 0.00000 0.00952 0.00937 2.12510 A9 1.98331 0.00132 0.00000 0.00980 0.00985 1.99317 A10 2.04601 -0.00172 0.00000 -0.02216 -0.02281 2.02320 A11 2.13782 0.00157 0.00000 0.00334 0.00262 2.14044 A12 2.04021 0.00000 0.00000 -0.00431 -0.00519 2.03502 A13 1.91304 -0.00020 0.00000 0.00137 0.00136 1.91440 A14 1.91538 -0.00057 0.00000 0.00203 0.00203 1.91741 A15 1.92198 0.00287 0.00000 -0.00413 -0.00414 1.91784 A16 1.90283 -0.00012 0.00000 0.00085 0.00084 1.90367 A17 1.90145 -0.00102 0.00000 -0.00381 -0.00381 1.89763 A18 1.90898 -0.00099 0.00000 0.00371 0.00371 1.91269 A19 1.91718 0.00054 0.00000 0.00109 0.00109 1.91827 A20 1.91087 -0.00059 0.00000 0.00713 0.00705 1.91792 A21 1.92046 -0.00008 0.00000 -0.00228 -0.00226 1.91820 A22 1.89883 -0.00040 0.00000 -0.00472 -0.00472 1.89412 A23 1.90051 -0.00015 0.00000 -0.00226 -0.00226 1.89825 A24 1.91581 0.00068 0.00000 0.00097 0.00100 1.91681 D1 -2.74911 -0.00204 0.00000 -0.01932 -0.01940 -2.76850 D2 0.21628 -0.00092 0.00000 -0.03308 -0.03315 0.18313 D3 -0.19969 0.00088 0.00000 0.01340 0.01349 -0.18620 D4 2.76569 0.00201 0.00000 -0.00035 -0.00026 2.76543 D5 -0.05686 0.00111 0.00000 0.06029 0.05998 0.00312 D6 2.71043 0.00061 0.00000 -0.01123 -0.01112 2.69931 D7 -2.58027 -0.00009 0.00000 0.05659 0.05650 -2.52377 D8 0.18701 -0.00059 0.00000 -0.01494 -0.01460 0.17242 D9 -3.13586 -0.00030 0.00000 -0.03480 -0.03488 3.11245 D10 -1.05177 -0.00082 0.00000 -0.03556 -0.03565 -1.08743 D11 1.05524 -0.00040 0.00000 -0.03127 -0.03136 1.02388 D12 0.61131 -0.00002 0.00000 -0.02912 -0.02905 0.58226 D13 2.69540 -0.00054 0.00000 -0.02987 -0.02983 2.66557 D14 -1.48078 -0.00012 0.00000 -0.02559 -0.02553 -1.50630 D15 3.01582 0.00045 0.00000 0.00193 0.00202 3.01784 D16 -1.17815 -0.00018 0.00000 0.00506 0.00515 -1.17300 D17 0.92423 0.00004 0.00000 0.00834 0.00842 0.93265 D18 -0.49892 -0.00040 0.00000 -0.07296 -0.07304 -0.57196 D19 1.59029 -0.00102 0.00000 -0.06983 -0.06991 1.52039 D20 -2.59051 -0.00080 0.00000 -0.06655 -0.06664 -2.65715 Item Value Threshold Converged? Maximum Force 0.006507 0.000450 NO RMS Force 0.002502 0.000300 NO Maximum Displacement 0.102531 0.001800 NO RMS Displacement 0.039380 0.001200 NO Predicted change in Energy=-2.568097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061002 0.180318 -0.054082 0.660721 2 6 10061002 -0.342869 -0.093398 -0.678210 3 6 10061002 1.869111 0.097019 -0.661574 4 6 10061002 2.343635 0.112594 0.710348 5 1 10011000 0.049665 0.836135 1.244515 6 1 10011000 0.209104 -0.960510 1.234155 7 1 10011000 -0.538368 -1.031850 -1.156229 8 1 10011000 -0.702915 0.803667 -1.140565 9 1 10011000 1.959076 -0.850719 -1.158375 10 1 10011000 2.734942 -0.816201 1.082512 11 6 10061003 2.820824 1.354095 1.381433 12 1 10011000 3.010161 1.149550 2.453884 13 1 10011000 3.760487 1.700740 0.907575 14 1 10011000 2.049281 2.146856 1.300923 15 6 10061003 2.029198 1.282026 -1.565197 16 1 10011000 1.627025 1.046765 -2.571106 17 1 10011000 1.470210 2.146083 -1.156020 18 1 10011000 3.102477 1.540459 -1.661944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438057 0.000000 3 C 2.150191 2.220224 0.000000 4 C 2.170296 3.031143 1.451753 0.000000 5 H 1.072554 2.171402 2.736760 2.463969 0.000000 6 H 1.072971 2.171105 2.732724 2.445843 1.803735 7 H 2.184914 1.071175 2.704623 3.619365 3.098181 8 H 2.181849 1.071508 2.710001 3.631105 2.501207 9 H 2.666031 2.470434 1.073831 2.137285 3.502172 10 H 2.699043 3.618771 2.150690 1.074377 3.157083 11 C 3.078094 4.043058 2.580674 1.489761 2.822473 12 H 3.559800 4.753709 3.480790 2.135288 3.213307 13 H 3.994740 4.750913 2.934528 2.137423 3.825085 14 H 2.957534 3.828588 2.843534 2.138608 2.391576 15 C 3.187202 2.881881 1.498801 2.577702 3.465812 16 H 3.708036 2.960322 2.146377 3.486279 4.134174 17 H 3.131308 2.920758 2.145288 2.895043 3.081636 18 H 4.059106 3.937972 2.146031 2.870960 4.273551 6 7 8 9 10 6 H 0.000000 7 H 2.505541 0.000000 8 H 3.095705 1.842945 0.000000 9 H 2.966253 2.504004 3.134247 0.000000 10 H 2.534498 3.971526 4.402829 2.371652 0.000000 11 C 3.492874 4.839074 4.368087 3.471951 2.192467 12 H 3.712952 5.512122 5.179443 4.260784 2.412589 13 H 4.449857 5.496043 4.992151 3.744753 2.723479 14 H 3.611984 4.778880 3.916580 3.878368 3.049186 15 C 4.022199 3.480470 2.805990 2.172332 3.451231 16 H 4.529863 3.318349 2.744843 2.388830 4.248181 17 H 4.117552 3.759473 2.554367 3.036415 3.922460 18 H 4.797274 4.486454 3.910972 2.697903 3.636064 11 12 13 14 15 11 C 0.000000 12 H 1.108079 0.000000 13 H 1.108003 1.804958 0.000000 14 H 1.109158 1.802007 1.811621 0.000000 15 C 3.051966 4.139185 3.047505 2.993823 0.000000 16 H 4.140311 5.212884 4.132864 4.047358 1.108577 17 H 2.981622 4.049189 3.114823 2.524260 1.107469 18 H 3.062059 4.135381 2.657272 3.202424 1.108185 16 17 18 16 H 0.000000 17 H 1.798766 0.000000 18 H 1.802017 1.813018 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3645133 2.8707273 2.0726900 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 18 basis functions, 18 primitive gaussians, 18 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 59.1763146522 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.469807152692 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.884716003 RMS 0.191336259 ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.3155827919 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.418D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000074 CU -0.000560 UV -0.000123 TOTAL -155.935506 ITN= 1 MaxIt=128 E= -155.9347494601 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9359355222 DE=-1.19D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9360846233 DE=-1.49D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9361129186 DE=-2.83D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9361199851 DE=-7.07D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9361218307 DE=-1.85D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9361219973 DE=-1.67D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9361218127 DE= 1.85D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9361215448 DE= 2.68D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt=128 E= -155.9361213277 DE= 2.17D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt=128 E= -155.9361211637 DE= 1.64D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt=128 E= -155.9361210511 DE= 1.13D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt=128 E= -155.9361209749 DE= 7.61D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt=128 E= -155.9361209252 DE= 4.97D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt=128 E= -155.9361208930 DE= 3.22D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt=128 E= -155.9361208725 DE= 2.05D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt=128 E= -155.9361208595 DE= 1.30D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt=128 E= -155.9361208514 DE= 8.12D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.186759D+01 2 -0.220085D-01 0.113980D+01 3 0.296321D-01 -0.103675D+01 0.842415D+00 4 0.142649D+00 0.446657D-01 -0.125060D-01 0.150189D+00 Density Matrix for State 1 1 2 3 4 1 0.190676D+01 2 0.220085D-01 0.164743D+01 3 -0.296322D-01 0.103675D+01 0.262794D+00 4 -0.142649D+00 -0.446658D-01 0.125062D-01 0.183011D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188718D+01 2 -0.254516D-07 0.139362D+01 3 -0.332771D-07 -0.797657D-07 0.552604D+00 4 0.275055D-07 -0.588897D-07 0.118581D-06 0.166600D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0083553 Derivative Coupling 0.0792361902 0.0076400497 0.0137320215 0.0174501728 0.0032261634 -0.0439178865 -0.0731060687 -0.0070423397 -0.0086935204 -0.0229020316 -0.0028399497 0.0396424439 -0.0041412211 -0.0024295031 0.0020716176 -0.0043310461 0.0017357280 0.0021925901 -0.0023520622 -0.0001482659 0.0019289353 -0.0031254879 -0.0004078721 0.0023729775 0.0039320405 0.0018351034 -0.0018666240 0.0049980597 0.0004778908 -0.0031129181 0.0024430020 0.0000139682 -0.0020489445 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0018984524 -0.0020609731 -0.0023006926 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference -0.1144329911 -0.0045346817 -0.1669561542 -0.0806787676 -0.0101545239 0.0861999736 0.1019221864 -0.0012703965 0.1636693872 0.0928038284 0.0085109467 -0.0808016035 0.0243273772 0.0044224783 -0.0068319491 0.0271165960 0.0000208038 -0.0076640814 0.0038922267 -0.0009812904 -0.0009421723 0.0048085099 0.0020301904 -0.0015733642 -0.0221204914 -0.0007334283 0.0056912411 -0.0064643526 -0.0025735754 0.0019872565 -0.0014277545 0.0013054207 -0.0000872608 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0297463674 0.0039580562 0.0073087271 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State 0.1072576318 0.0068661958 0.0764150259 0.0429916919 0.0022934175 -0.0650204288 -0.1069425846 -0.0017382275 -0.0795938254 -0.0575945905 -0.0053012108 0.0689121594 -0.0125249552 -0.0037250053 0.0043472154 -0.0138263604 0.0010397130 0.0046604193 -0.0026046185 0.0007351406 0.0023823941 -0.0025676952 -0.0011506866 0.0026637731 0.0128900572 -0.0007072603 -0.0002706895 0.0055003707 0.0007643252 -0.0060759784 0.0060507361 0.0000881611 0.0028389910 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0213703166 0.0008354373 -0.0112590560 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. -0.0071753593 0.0023315141 -0.0905411282 -0.0376870757 -0.0078611064 0.0211795448 -0.0050203982 -0.0030086240 0.0840755618 0.0352092379 0.0032097359 -0.0118894442 0.0118024220 0.0006974730 -0.0024847337 0.0132902356 0.0010605168 -0.0030036622 0.0012876081 -0.0002461498 0.0014402218 0.0022408147 0.0008795038 0.0010904089 -0.0092304341 -0.0014406886 0.0054205516 -0.0009639819 -0.0018092501 -0.0040887219 0.0046229816 0.0013935817 0.0027517302 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0083760508 0.0047934935 -0.0039503288 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos=-0.734 and it is: 2.396 rad or :137.25 degrees. The length**2 of DerCp is:0.0165 and GrDif is:0.1105 But the length of DerCp is:0.1285 and GrDif is:0.3323 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1285) and UGrDif(L=0.3323) is 137.25 degs Angle of Force (L=0.1389) and UGrDif(L=0.3323) is 31.04 degs Angle of Force (L=0.1389) and DerCp (L=0.1285) is 106.98 degs Projected Gradient of iVec State. -0.0031883274 -0.0010714850 -0.0041113790 -0.0044788919 -0.0044963110 0.0056979695 -0.0065674104 0.0033043918 -0.0044257948 -0.0007508840 0.0004971434 0.0038293562 0.0009022923 0.0000427021 -0.0001426116 0.0009148601 -0.0003251060 -0.0002723301 0.0008805691 0.0004430352 0.0004629000 0.0019118183 0.0000191352 0.0001295479 0.0005491286 -0.0024654088 0.0035809795 -0.0011518050 -0.0006876228 -0.0027835400 0.0035218534 0.0006217764 0.0044239331 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0074567968 0.0041177496 -0.0063890307 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00262 MAX= 0.00746 Cartesian Forces: Max 0.090541128 RMS 0.018905383 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 29.5680899550 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.463114982016 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.881864136 RMS 0.190695300 ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.463114982016 ONIOM: gridpoint 2 method: high system: model energy: -155.936120846352 ONIOM: gridpoint 3 method: low system: real energy: 0.469807152692 ONIOM: extrapolated energy = -155.929428675675 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1279) and UGrDif(L=0.3301) is 136.59 degs Angle of Force (L=0.1437) and UGrDif(L=0.3301) is 30.68 degs Angle of Force (L=0.1437) and DerCp (L=0.1279) is 106.05 degs Conical Intersection: SCoef= 0.05061671 EDif= -0.00835530 (' Scaled Projected Gradient of iVec State. ') -0.0062621636 0.0006917571 -0.0091876202 -0.0014755757 -0.0009105079 0.0069114799 0.0021521617 0.0016630176 0.0080240872 0.0033409420 0.0009120344 -0.0057524176 0.0035387896 0.0010755834 -0.0002814416 0.0017307988 -0.0004509771 -0.0005366324 0.0010242546 0.0003727377 0.0003758622 0.0036041565 0.0004941644 -0.0002421582 -0.0011201696 -0.0002332299 0.0003942162 -0.0014434201 0.0008484774 -0.0000411432 -0.0004252421 -0.0014465314 0.0003148548 -0.0000322627 0.0002560953 -0.0009980690 -0.0009597936 -0.0002436815 0.0003799724 -0.0011529721 -0.0015230610 -0.0003158855 -0.0013569402 0.0005561548 0.0005352477 0.0005741765 0.0003042690 0.0007736079 -0.0007552003 -0.0020972354 -0.0005539775 -0.0009815397 -0.0002690671 0.0002000169 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006262164 -0.000691757 0.009187620 2 6 0.001475576 0.000910508 -0.006911480 3 6 -0.002152162 -0.001663018 -0.008024087 4 6 -0.003340942 -0.000912034 0.005752418 5 1 -0.003538790 -0.001075583 0.000281442 6 1 -0.001730799 0.000450977 0.000536632 7 1 -0.001024255 -0.000372738 -0.000375862 8 1 -0.003604157 -0.000494164 0.000242158 9 1 0.001120170 0.000233230 -0.000394216 10 1 0.001443420 -0.000848477 0.000041143 11 6 0.000425242 0.001446531 -0.000314855 12 1 0.000032263 -0.000256095 0.000998069 13 1 0.000959794 0.000243682 -0.000379972 14 1 0.001152972 0.001523061 0.000315885 15 6 0.001356940 -0.000556155 -0.000535248 16 1 -0.000574176 -0.000304269 -0.000773608 17 1 0.000755200 0.002097235 0.000553977 18 1 0.000981540 0.000269067 -0.000200017 ------------------------------------------------------------------- Cartesian Forces: Max 0.009187620 RMS 0.002531300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008146428 RMS 0.001672857 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- 0.00243 0.00388 0.00993 0.01370 0.01531 Eigenvalues --- 0.01625 0.01781 0.01914 0.02208 0.02548 Eigenvalues --- 0.02867 0.04486 0.05911 0.07013 0.07142 Eigenvalues --- 0.07151 0.07937 0.11926 0.13063 0.13559 Eigenvalues --- 0.14840 0.15123 0.15458 0.15998 0.16000 Eigenvalues --- 0.16016 0.16046 0.16112 0.17748 0.19698 Eigenvalues --- 0.20621 0.22589 0.27459 0.28981 0.32474 Eigenvalues --- 0.33853 0.34967 0.35442 0.35494 0.36264 Eigenvalues --- 0.36955 0.37150 0.37230 0.37230 0.37231 Eigenvalues --- 0.37349 0.41209 0.588121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 74.25 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.04373214 RMS(Int)= 0.00122405 Iteration 2 RMS(Cart)= 0.00122516 RMS(Int)= 0.00019810 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00019810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71753 0.00815 0.00000 0.00478 0.00498 2.72252 R2 4.06327 0.00329 0.00000 0.01373 0.01333 4.07660 R3 4.10126 -0.00243 0.00000 -0.00407 -0.00417 4.09710 R4 2.02683 -0.00001 0.00000 -0.00085 -0.00087 2.02596 R5 2.02762 -0.00066 0.00000 -0.00135 -0.00141 2.02621 R6 5.10045 -0.00151 0.00000 0.02443 0.02463 5.12508 R7 4.19561 -0.00188 0.00000 0.00662 0.00653 4.20215 R8 2.02423 0.00142 0.00000 0.00128 0.00137 2.02560 R9 2.02486 0.00008 0.00000 -0.00003 0.00022 2.02508 R10 4.66844 0.00050 0.00000 0.01384 0.01424 4.68268 R11 5.51943 0.00054 0.00000 0.07526 0.07535 5.59479 R12 2.74342 0.00685 0.00000 0.00443 0.00435 2.74777 R13 5.11100 -0.00121 0.00000 0.01409 0.01394 5.12494 R14 5.12116 0.00063 0.00000 0.07783 0.07737 5.19853 R15 2.02925 -0.00015 0.00000 -0.00055 -0.00072 2.02852 R16 2.83232 0.00098 0.00000 -0.00228 -0.00243 2.82989 R17 4.65623 -0.00032 0.00000 0.01052 0.01056 4.66679 R18 4.62197 0.00113 0.00000 0.00607 0.00620 4.62817 R19 2.03028 0.00225 0.00000 0.00330 0.00318 2.03346 R20 2.81524 0.00236 0.00000 0.00017 0.00015 2.81539 R21 5.33370 0.00245 0.00000 0.05732 0.05736 5.39106 R22 5.30255 0.00195 0.00000 0.08284 0.08311 5.38567 R23 2.09397 0.00102 0.00000 0.00787 0.00787 2.10184 R24 2.09382 0.00106 0.00000 0.00795 0.00795 2.10177 R25 2.09601 0.00026 0.00000 0.00768 0.00768 2.10368 R26 2.09491 0.00098 0.00000 0.00782 0.00782 2.10273 R27 2.09281 0.00134 0.00000 0.00828 0.00826 2.10107 R28 2.09417 0.00103 0.00000 0.00789 0.00789 2.10206 A1 2.07734 -0.00070 0.00000 -0.00416 -0.00415 2.07319 A2 2.07631 0.00032 0.00000 -0.00074 -0.00068 2.07563 A3 1.99714 -0.00057 0.00000 -0.00147 -0.00153 1.99561 A4 2.10116 0.00061 0.00000 -0.00162 -0.00221 2.09895 A5 2.09568 -0.00011 0.00000 -0.00442 -0.00497 2.09071 A6 2.07097 -0.00087 0.00000 -0.00445 -0.00513 2.06585 A7 2.00346 0.00060 0.00000 -0.00206 -0.00214 2.00131 A8 2.12510 -0.00007 0.00000 0.00527 0.00550 2.13060 A9 1.99317 -0.00070 0.00000 0.00364 0.00359 1.99676 A10 2.02320 0.00078 0.00000 -0.01111 -0.01153 2.01167 A11 2.14044 -0.00047 0.00000 -0.00221 -0.00254 2.13790 A12 2.03502 -0.00070 0.00000 -0.00584 -0.00617 2.02885 A13 1.91440 -0.00054 0.00000 -0.00089 -0.00089 1.91351 A14 1.91741 -0.00061 0.00000 -0.00056 -0.00056 1.91685 A15 1.91784 0.00288 0.00000 0.00343 0.00343 1.92127 A16 1.90367 0.00000 0.00000 -0.00037 -0.00037 1.90330 A17 1.89763 -0.00065 0.00000 -0.00173 -0.00173 1.89590 A18 1.91269 -0.00110 0.00000 0.00009 0.00009 1.91278 A19 1.91827 -0.00027 0.00000 -0.00017 -0.00016 1.91811 A20 1.91792 0.00089 0.00000 0.00381 0.00371 1.92163 A21 1.91820 -0.00013 0.00000 -0.00121 -0.00118 1.91702 A22 1.89412 0.00014 0.00000 -0.00004 -0.00004 1.89408 A23 1.89825 0.00007 0.00000 -0.00036 -0.00036 1.89789 A24 1.91681 -0.00071 0.00000 -0.00207 -0.00202 1.91480 D1 -2.76850 0.00246 0.00000 0.03930 0.03924 -2.72926 D2 0.18313 0.00011 0.00000 -0.02533 -0.02540 0.15773 D3 -0.18620 0.00044 0.00000 0.02656 0.02667 -0.15954 D4 2.76543 -0.00190 0.00000 -0.03807 -0.03798 2.72745 D5 0.00312 0.00066 0.00000 0.04791 0.04789 0.05102 D6 2.69931 -0.00048 0.00000 -0.00137 -0.00117 2.69814 D7 -2.52377 0.00118 0.00000 0.03516 0.03486 -2.48891 D8 0.17242 0.00003 0.00000 -0.01412 -0.01421 0.15821 D9 3.11245 0.00018 0.00000 0.08156 0.08172 -3.08901 D10 -1.08743 0.00074 0.00000 0.08376 0.08388 -1.00354 D11 1.02388 0.00034 0.00000 0.08286 0.08300 1.10688 D12 0.58226 0.00027 0.00000 0.07072 0.07056 0.65282 D13 2.66557 0.00083 0.00000 0.07292 0.07272 2.73829 D14 -1.50630 0.00043 0.00000 0.07201 0.07183 -1.43447 D15 3.01784 0.00055 0.00000 -0.02911 -0.02915 2.98869 D16 -1.17300 -0.00016 0.00000 -0.03047 -0.03050 -1.20351 D17 0.93265 -0.00008 0.00000 -0.02855 -0.02858 0.90407 D18 -0.57196 -0.00025 0.00000 -0.07994 -0.07991 -0.65187 D19 1.52039 -0.00097 0.00000 -0.08130 -0.08127 1.43912 D20 -2.65715 -0.00088 0.00000 -0.07937 -0.07934 -2.73649 Item Value Threshold Converged? Maximum Force 0.008146 0.000450 NO RMS Force 0.001673 0.000300 NO Maximum Displacement 0.129028 0.001800 NO RMS Displacement 0.043838 0.001200 NO Predicted change in Energy=-9.022965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061002 0.179911 -0.078699 0.660018 2 6 10061002 -0.337855 -0.079466 -0.684422 3 6 10061002 1.878648 0.097083 -0.657971 4 6 10061002 2.337742 0.122798 0.721467 5 1 10011000 0.023983 0.787094 1.272776 6 1 10011000 0.216509 -1.003032 1.202173 7 1 10011000 -0.542641 -1.005520 -1.183876 8 1 10011000 -0.737402 0.823156 -1.101574 9 1 10011000 1.970132 -0.856221 -1.142875 10 1 10011000 2.760368 -0.798773 1.082015 11 6 10061003 2.814527 1.369575 1.383175 12 1 10011000 2.961982 1.183142 2.469724 13 1 10011000 3.781224 1.688507 0.935086 14 1 10011000 2.060873 2.179642 1.260465 15 6 10061003 2.037353 1.273451 -1.570943 16 1 10011000 1.569725 1.053825 -2.556450 17 1 10011000 1.538488 2.166031 -1.134342 18 1 10011000 3.117795 1.486636 -1.727602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440695 0.000000 3 C 2.157245 2.223681 0.000000 4 C 2.168090 3.029234 1.454056 0.000000 5 H 1.072093 2.170824 2.764722 2.469558 0.000000 6 H 1.072223 2.172449 2.726371 2.449122 1.801833 7 H 2.186555 1.071899 2.712001 3.633186 3.093488 8 H 2.181286 1.071625 2.750943 3.642869 2.493701 9 H 2.657039 2.477969 1.073447 2.137613 3.510463 10 H 2.712075 3.638226 2.146519 1.076058 3.168465 11 C 3.092192 4.038834 2.580965 1.489843 2.852824 12 H 3.550662 4.736216 3.483621 2.137851 3.197089 13 H 4.020962 4.766062 2.947924 2.140261 3.878588 14 H 2.999776 3.826232 2.837368 2.144244 2.467441 15 C 3.202434 2.873659 1.497513 2.582514 3.518088 16 H 3.682372 2.903050 2.148258 3.493051 4.138048 17 H 3.178722 2.960633 2.150159 2.873611 3.160604 18 H 4.096604 3.934770 2.147196 2.909721 4.366154 6 7 8 9 10 6 H 0.000000 7 H 2.503906 0.000000 8 H 3.090657 1.840859 0.000000 9 H 2.931893 2.517538 3.186339 0.000000 10 H 2.554873 4.010845 4.430927 2.361760 0.000000 11 C 3.523026 4.847824 4.369066 3.471037 2.189832 12 H 3.731442 5.515561 5.154532 4.265400 2.427833 13 H 4.474696 5.517571 5.031381 3.751482 2.692638 14 H 3.678925 4.785221 3.905076 3.873079 3.064653 15 C 4.023433 3.464087 2.849972 2.173308 3.443116 16 H 4.493229 3.253760 2.737281 2.409730 4.253021 17 H 4.153299 3.793717 2.642738 3.052933 3.898115 18 H 4.816584 4.461532 3.961648 2.673577 3.639340 11 12 13 14 15 11 C 0.000000 12 H 1.112246 0.000000 13 H 1.112207 1.811537 0.000000 14 H 1.113221 1.807572 1.818432 0.000000 15 C 3.056149 4.146092 3.081159 2.972979 0.000000 16 H 4.143655 5.217042 4.181433 4.009680 1.112716 17 H 2.932662 3.997712 3.088759 2.451157 1.111839 18 H 3.127716 4.211168 2.751509 3.244362 1.112360 16 17 18 16 H 0.000000 17 H 1.805649 0.000000 18 H 1.808545 1.818721 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3420396 2.8665580 2.0660057 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 18 basis functions, 18 primitive gaussians, 18 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 59.0506194557 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.462255286408 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.874145964 RMS 0.187521377 ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1700177299 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.457D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000117 CU -0.000451 UV -0.000164 TOTAL -155.937191 ITN= 1 MaxIt=128 E= -155.9364581115 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9374874823 DE=-1.03D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9376626676 DE=-1.75D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9377059183 DE=-4.33D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9377203023 DE=-1.44D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9377239876 DE=-3.69D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9377250846 DE=-1.10D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9377250727 DE= 1.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9377248081 DE= 2.65D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt=128 E= -155.9377244911 DE= 3.17D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt=128 E= -155.9377242233 DE= 2.68D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt=128 E= -155.9377240139 DE= 2.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt=128 E= -155.9377238609 DE= 1.53D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt=128 E= -155.9377237518 DE= 1.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt=128 E= -155.9377236760 DE= 7.58D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt=128 E= -155.9377236239 DE= 5.20D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt=128 E= -155.9377235886 DE= 3.53D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt=128 E= -155.9377235649 DE= 2.38D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt=128 E= -155.9377235490 DE= 1.59D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt=128 E= -155.9377235384 DE= 1.06D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt=128 E= -155.9377235315 DE= 7.00D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.186340D+01 2 -0.152053D-01 0.105897D+01 3 0.406105D-01 -0.714258D+00 0.935013D+00 4 0.200792D+00 0.320136D-01 -0.158219D-01 0.142612D+00 Density Matrix for State 1 1 2 3 4 1 0.190920D+01 2 0.152054D-01 0.172728D+01 3 -0.406104D-01 0.714258D+00 0.172296D+00 4 -0.200792D+00 -0.320136D-01 0.158218D-01 0.191223D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188630D+01 2 0.352789D-07 0.139313D+01 3 0.157008D-07 -0.286949D-07 0.553654D+00 4 0.845862D-08 0.711347D-08 -0.224620D-07 0.166918D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0046544 Derivative Coupling 0.0921524401 0.0074365316 0.0408045911 0.0311702268 0.0058892454 -0.0548219119 -0.0847689737 -0.0054291966 -0.0357307257 -0.0380324269 -0.0047836969 0.0499004889 -0.0077048153 -0.0033497035 0.0029814366 -0.0086918939 0.0013725277 0.0033799634 -0.0033474264 -0.0001079222 0.0022708196 -0.0034842681 -0.0008956843 0.0023699678 0.0069852229 0.0017308320 -0.0025429143 0.0059394502 0.0010659470 -0.0032953204 0.0024738188 -0.0001948881 -0.0018780289 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0073086455 -0.0027339920 -0.0034383661 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference -0.0589261102 0.0012868868 -0.1484312721 -0.0642450612 -0.0086938043 0.0519590394 0.0486444092 -0.0069041551 0.1486665722 0.0738144592 0.0066671648 -0.0494703093 0.0215863519 0.0034536666 -0.0051423185 0.0224890468 0.0017669905 -0.0054086705 0.0022404208 -0.0011663533 0.0002240231 0.0017939898 0.0016407193 0.0004085955 -0.0174219114 0.0005791912 0.0038168287 -0.0028331847 -0.0022825036 -0.0001725730 0.0007047071 0.0012741435 -0.0016849489 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0278471173 0.0023780537 0.0052350335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State 0.0802870886 0.0042478366 0.0693697212 0.0347811564 0.0032196263 -0.0496043794 -0.0787883224 -0.0001354301 -0.0741674484 -0.0492151360 -0.0031972012 0.0550089677 -0.0117703019 -0.0037792484 0.0030440357 -0.0119898613 0.0007214936 0.0033049051 -0.0022900331 0.0005702093 0.0016701337 -0.0019026689 -0.0014893523 0.0020483226 0.0105305743 -0.0012217708 0.0010566198 0.0048678567 0.0000598420 -0.0054918193 0.0052790610 -0.0002291048 0.0036090943 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0202105865 0.0012330998 -0.0098481530 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.0213609784 0.0055347234 -0.0790615510 -0.0294639047 -0.0054741779 0.0023546600 -0.0301439132 -0.0070395852 0.0744991238 0.0245993232 0.0034699635 0.0055386584 0.0098160500 -0.0003255818 -0.0020982828 0.0104991855 0.0024884841 -0.0021037654 -0.0000496123 -0.0005961440 0.0018941567 -0.0001086791 0.0001513670 0.0024569181 -0.0068913371 -0.0006425796 0.0048734485 0.0020346720 -0.0022226617 -0.0056643923 0.0059837681 0.0010450388 0.0019241453 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0076365308 0.0036111535 -0.0046131195 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos=-0.748 and it is: 2.416 rad or :138.43 degrees. The length**2 of DerCp is:0.0271 and GrDif is:0.0671 But the length of DerCp is:0.1645 and GrDif is:0.2590 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1645) and UGrDif(L=0.2590) is 138.43 degs Angle of Force (L=0.1236) and UGrDif(L=0.2590) is 39.82 degs Angle of Force (L=0.1236) and DerCp (L=0.1645) is 99.28 degs Projected Gradient of iVec State. -0.0022930277 -0.0006149018 -0.0036690280 -0.0063623727 -0.0035270424 0.0045623586 -0.0044824289 0.0016364888 -0.0046381089 -0.0003774896 0.0021653163 0.0050562028 0.0001008634 -0.0003864324 -0.0005924065 0.0008467964 0.0002799792 -0.0006921005 0.0007394738 0.0002986246 0.0001348817 0.0010902847 -0.0003683118 0.0004981488 0.0004086107 -0.0022701816 0.0039885234 -0.0001670155 -0.0013726511 -0.0032184540 0.0037439006 0.0002882448 0.0044316935 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0067524047 0.0038708673 -0.0058617108 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00249 MAX= 0.00675 Cartesian Forces: Max 0.079061551 RMS 0.016818888 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 29.5282128688 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.456153139786 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.871582383 RMS 0.186951442 ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.456153139786 ONIOM: gridpoint 2 method: high system: model energy: -155.937723526832 ONIOM: gridpoint 3 method: low system: real energy: 0.462255286408 ONIOM: extrapolated energy = -155.931621380210 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1633) and UGrDif(L=0.2579) is 137.78 degs Angle of Force (L=0.1281) and UGrDif(L=0.2579) is 38.34 degs Angle of Force (L=0.1281) and DerCp (L=0.1633) is 99.56 degs Conical Intersection: SCoef= 0.03610049 EDif= -0.00465443 (' Scaled Projected Gradient of iVec State. ') -0.0017428444 0.0012317583 -0.0060508216 -0.0014382248 0.0003470203 0.0030566987 0.0014790591 0.0001839490 0.0048798501 0.0013650426 0.0017663871 -0.0019459241 0.0017330009 0.0002583024 -0.0006189601 0.0011642147 0.0002157676 -0.0007841092 0.0007697583 0.0002393068 0.0001121696 0.0022245416 -0.0000917052 0.0002484427 -0.0007622474 -0.0001512252 0.0008306494 -0.0000526558 0.0002469549 -0.0005973188 -0.0009588458 -0.0035330121 -0.0010539023 0.0002162123 -0.0000454425 0.0013293542 0.0011668874 0.0003822482 -0.0003800082 -0.0021038706 0.0006340080 -0.0006788479 -0.0024609791 -0.0020973632 0.0026197706 -0.0006576359 -0.0000712786 -0.0012084330 -0.0012099950 0.0003078396 0.0007330201 0.0012685817 0.0001764846 -0.0004916301 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001742844 -0.001231758 0.006050822 2 6 0.001438225 -0.000347020 -0.003056699 3 6 -0.001479059 -0.000183949 -0.004879850 4 6 -0.001365043 -0.001766387 0.001945924 5 1 -0.001733001 -0.000258302 0.000618960 6 1 -0.001164215 -0.000215768 0.000784109 7 1 -0.000769758 -0.000239307 -0.000112170 8 1 -0.002224542 0.000091705 -0.000248443 9 1 0.000762247 0.000151225 -0.000830649 10 1 0.000052656 -0.000246955 0.000597319 11 6 0.000958846 0.003533012 0.001053902 12 1 -0.000216212 0.000045442 -0.001329354 13 1 -0.001166887 -0.000382248 0.000380008 14 1 0.002103871 -0.000634008 0.000678848 15 6 0.002460979 0.002097363 -0.002619771 16 1 0.000657636 0.000071279 0.001208433 17 1 0.001209995 -0.000307840 -0.000733020 18 1 -0.001268582 -0.000176485 0.000491630 ------------------------------------------------------------------- Cartesian Forces: Max 0.006050822 RMS 0.001648982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004472747 RMS 0.001238518 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- 0.00270 0.00540 0.00873 0.01364 0.01496 Eigenvalues --- 0.01637 0.01764 0.01959 0.02213 0.02600 Eigenvalues --- 0.02877 0.04543 0.05767 0.07047 0.07123 Eigenvalues --- 0.07152 0.07808 0.12091 0.13027 0.13818 Eigenvalues --- 0.14907 0.15215 0.15450 0.15998 0.16000 Eigenvalues --- 0.16030 0.16049 0.16149 0.18023 0.19483 Eigenvalues --- 0.21073 0.22822 0.27434 0.29019 0.32424 Eigenvalues --- 0.33666 0.34980 0.35353 0.35517 0.36543 Eigenvalues --- 0.37077 0.37225 0.37230 0.37230 0.37262 Eigenvalues --- 0.37555 0.45817 0.591931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 71.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02795716 RMS(Int)= 0.00044771 Iteration 2 RMS(Cart)= 0.00037869 RMS(Int)= 0.00019256 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00019256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72252 0.00443 0.00000 0.00697 0.00704 2.72956 R2 4.07660 0.00447 0.00000 0.03405 0.03395 4.11055 R3 4.09710 -0.00173 0.00000 0.00305 0.00307 4.10016 R4 2.02596 0.00042 0.00000 0.00128 0.00127 2.02723 R5 2.02621 -0.00001 0.00000 0.00025 0.00023 2.02644 R6 5.12508 -0.00150 0.00000 0.00606 0.00613 5.13121 R7 4.20215 -0.00135 0.00000 0.00883 0.00896 4.21111 R8 2.02560 0.00077 0.00000 0.00155 0.00159 2.02719 R9 2.02508 0.00124 0.00000 0.00271 0.00282 2.02789 R10 4.68268 0.00045 0.00000 0.00136 0.00136 4.68404 R11 5.59479 0.00109 0.00000 0.09054 0.09049 5.68527 R12 2.74777 0.00405 0.00000 0.00657 0.00654 2.75431 R13 5.12494 -0.00060 0.00000 0.04136 0.04128 5.16622 R14 5.19853 -0.00085 0.00000 0.06231 0.06210 5.26063 R15 2.02852 0.00011 0.00000 0.00021 0.00020 2.02872 R16 2.82989 0.00122 0.00000 0.00103 0.00101 2.83090 R17 4.66679 0.00005 0.00000 0.00692 0.00692 4.67371 R18 4.62817 0.00118 0.00000 0.01614 0.01618 4.64435 R19 2.03346 0.00141 0.00000 0.00427 0.00422 2.03768 R20 2.81539 0.00250 0.00000 0.00420 0.00422 2.81962 R21 5.39106 0.00105 0.00000 0.06396 0.06393 5.45499 R22 5.38567 0.00188 0.00000 0.14149 0.14165 5.52731 R23 2.10184 -0.00134 0.00000 0.00350 0.00350 2.10534 R24 2.10177 -0.00128 0.00000 0.00372 0.00372 2.10549 R25 2.10368 -0.00196 0.00000 0.00272 0.00272 2.10640 R26 2.10273 -0.00136 0.00000 0.00337 0.00337 2.10610 R27 2.10107 -0.00137 0.00000 0.00413 0.00414 2.10521 R28 2.10206 -0.00134 0.00000 0.00351 0.00351 2.10556 A1 2.07319 -0.00017 0.00000 -0.00140 -0.00142 2.07177 A2 2.07563 0.00053 0.00000 0.00370 0.00373 2.07936 A3 1.99561 -0.00065 0.00000 -0.00186 -0.00186 1.99375 A4 2.09895 0.00000 0.00000 -0.00539 -0.00624 2.09271 A5 2.09071 0.00040 0.00000 -0.00414 -0.00497 2.08574 A6 2.06585 -0.00070 0.00000 -0.00747 -0.00840 2.05744 A7 2.00131 0.00041 0.00000 -0.00436 -0.00440 1.99692 A8 2.13060 0.00028 0.00000 0.00575 0.00583 2.13643 A9 1.99676 -0.00092 0.00000 -0.00564 -0.00566 1.99110 A10 2.01167 0.00092 0.00000 -0.00775 -0.00801 2.00366 A11 2.13790 -0.00029 0.00000 -0.00110 -0.00131 2.13660 A12 2.02885 -0.00090 0.00000 -0.00819 -0.00842 2.02043 A13 1.91351 -0.00054 0.00000 -0.00325 -0.00325 1.91026 A14 1.91685 -0.00048 0.00000 -0.00095 -0.00095 1.91590 A15 1.92127 0.00195 0.00000 0.00572 0.00572 1.92699 A16 1.90330 0.00014 0.00000 0.00037 0.00036 1.90366 A17 1.89590 -0.00043 0.00000 -0.00272 -0.00272 1.89318 A18 1.91278 -0.00065 0.00000 0.00077 0.00076 1.91354 A19 1.91811 -0.00018 0.00000 -0.00190 -0.00191 1.91619 A20 1.92163 0.00002 0.00000 0.00880 0.00886 1.93049 A21 1.91702 -0.00016 0.00000 -0.00340 -0.00342 1.91360 A22 1.89408 0.00011 0.00000 0.00016 0.00015 1.89423 A23 1.89789 0.00020 0.00000 0.00006 0.00005 1.89794 A24 1.91480 0.00001 0.00000 -0.00379 -0.00381 1.91098 D1 -2.72926 0.00129 0.00000 0.03764 0.03755 -2.69170 D2 0.15773 -0.00016 0.00000 -0.04023 -0.04010 0.11763 D3 -0.15954 0.00053 0.00000 0.03787 0.03779 -0.12175 D4 2.72745 -0.00092 0.00000 -0.04000 -0.03987 2.68758 D5 0.05102 0.00003 0.00000 0.03032 0.03028 0.08130 D6 2.69814 -0.00079 0.00000 -0.00953 -0.00952 2.68862 D7 -2.48891 0.00075 0.00000 0.03994 0.03985 -2.44906 D8 0.15821 -0.00006 0.00000 0.00009 0.00004 0.15826 D9 -3.08901 -0.00033 0.00000 0.00061 0.00064 -3.08838 D10 -1.00354 -0.00029 0.00000 0.00510 0.00515 -0.99839 D11 1.10688 -0.00036 0.00000 0.00383 0.00387 1.11075 D12 0.65282 -0.00002 0.00000 0.00982 0.00979 0.66262 D13 2.73829 0.00001 0.00000 0.01431 0.01431 2.75260 D14 -1.43447 -0.00006 0.00000 0.01305 0.01303 -1.42144 D15 2.98869 0.00042 0.00000 0.02879 0.02876 3.01745 D16 -1.20351 -0.00004 0.00000 0.02664 0.02662 -1.17689 D17 0.90407 0.00009 0.00000 0.03063 0.03061 0.93468 D18 -0.65187 0.00008 0.00000 -0.01128 -0.01126 -0.66313 D19 1.43912 -0.00038 0.00000 -0.01343 -0.01341 1.42571 D20 -2.73649 -0.00026 0.00000 -0.00944 -0.00941 -2.74590 Item Value Threshold Converged? Maximum Force 0.004473 0.000450 NO RMS Force 0.001239 0.000300 NO Maximum Displacement 0.085947 0.001800 NO RMS Displacement 0.027987 0.001200 NO Predicted change in Energy=-3.713637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061002 0.167864 -0.100260 0.667308 2 6 10061002 -0.342833 -0.078975 -0.683648 3 6 10061002 1.877488 0.109519 -0.661121 4 6 10061002 2.323997 0.134878 0.726084 5 1 10011000 -0.002155 0.752272 1.295883 6 1 10011000 0.212918 -1.033346 1.193849 7 1 10011000 -0.565162 -1.000423 -1.185923 8 1 10011000 -0.782883 0.821064 -1.068173 9 1 10011000 1.969309 -0.847204 -1.139421 10 1 10011000 2.763239 -0.785344 1.076760 11 6 10061003 2.813946 1.380145 1.386050 12 1 10011000 2.975469 1.186014 2.471146 13 1 10011000 3.777801 1.696668 0.925413 14 1 10011000 2.062683 2.196918 1.281410 15 6 10061003 2.060097 1.274714 -1.584769 16 1 10011000 1.595448 1.049704 -2.572482 17 1 10011000 1.576827 2.186794 -1.165695 18 1 10011000 3.147310 1.466093 -1.735825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444418 0.000000 3 C 2.175211 2.228421 0.000000 4 C 2.169713 3.024080 1.457516 0.000000 5 H 1.072765 2.173839 2.788557 2.473222 0.000000 6 H 1.072345 2.178228 2.741869 2.457683 1.801416 7 H 2.186797 1.072742 2.733848 3.645808 3.090029 8 H 2.182808 1.073115 2.783803 3.652795 2.490588 9 H 2.658457 2.478690 1.073555 2.137848 3.517911 10 H 2.715321 3.639461 2.146058 1.078293 3.171700 11 C 3.116078 4.046966 2.585025 1.492077 2.886655 12 H 3.576449 4.750163 3.489342 2.138819 3.230421 13 H 4.040695 4.766719 2.940634 2.143004 3.913719 14 H 3.040475 3.850669 2.857439 2.151437 2.520072 15 C 3.246991 2.901477 1.498049 2.590157 3.581059 16 H 3.722453 2.932328 2.148673 3.499747 4.195837 17 H 3.252030 3.008518 2.158718 2.889195 3.257361 18 H 4.135893 3.959218 2.146562 2.917357 4.429438 6 7 8 9 10 6 H 0.000000 7 H 2.503958 0.000000 8 H 3.089854 1.838228 0.000000 9 H 2.926381 2.539524 3.219123 0.000000 10 H 2.565025 4.030416 4.444803 2.354912 0.000000 11 C 3.553481 4.868318 4.390098 3.471670 2.188052 12 H 3.766794 5.539922 5.175440 4.264098 2.423965 13 H 4.498158 5.531127 5.053802 3.742388 2.685633 14 H 3.723426 4.818328 3.938370 3.890478 3.070268 15 C 4.057084 3.496757 2.924928 2.170049 3.438311 16 H 4.520590 3.285392 2.823417 2.406594 4.248306 17 H 4.218649 3.840167 2.728179 3.059392 3.907657 18 H 4.841574 4.490940 4.038346 2.663593 3.623136 11 12 13 14 15 11 C 0.000000 12 H 1.114096 0.000000 13 H 1.114177 1.814881 0.000000 14 H 1.114659 1.808473 1.821706 0.000000 15 C 3.066785 4.158873 3.070760 3.010888 0.000000 16 H 4.154986 5.230796 4.173308 4.048073 1.114498 17 H 2.948313 4.022980 3.075263 2.494891 1.114030 18 H 3.140799 4.219784 2.744608 3.288499 1.114215 16 17 18 16 H 0.000000 17 H 1.808970 0.000000 18 H 1.811533 1.819581 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2840026 2.8562480 2.0413151 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 18 basis functions, 18 primitive gaussians, 18 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 58.8306310594 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.440885484246 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.827019028 RMS 0.177254138 ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.8772321818 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.438D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000087 CU -0.000186 UV -0.000133 TOTAL -155.938837 ITN= 1 MaxIt=128 E= -155.9384308356 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9387642505 DE=-3.33D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9387594290 DE= 4.82D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9387546408 DE= 4.79D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9387427279 DE= 1.19D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9387393387 DE= 3.39D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9387361515 DE= 3.19D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9387350661 DE= 1.09D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9387343102 DE= 7.56D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt=128 E= -155.9387340425 DE= 2.68D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt=128 E= -155.9387338923 DE= 1.50D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt=128 E= -155.9387338487 DE= 4.35D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt=128 E= -155.9387338337 DE= 1.51D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt=128 E= -155.9387338378 DE=-4.11D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.189036D+01 2 0.289058D-01 0.143775D+01 3 -0.700944D-02 0.134270D+01 0.500163D+00 4 -0.241520D-01 -0.580269D-01 0.188777D-02 0.171727D+00 Density Matrix for State 1 1 2 3 4 1 0.187792D+01 2 -0.289051D-01 0.134589D+01 3 0.700964D-02 -0.134270D+01 0.613306D+00 4 0.241525D-01 0.580282D-01 -0.188773D-02 0.162881D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188414D+01 2 0.322856D-06 0.139182D+01 3 0.101340D-06 -0.954516D-06 0.556734D+00 4 0.269553D-06 0.641436D-06 0.222112D-07 0.167304D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0025521 Derivative Coupling 0.0334216149 0.0059299670 -0.0297464972 -0.0035609920 0.0007813108 -0.0150847901 -0.0326202392 -0.0070375787 0.0333425296 0.0033784727 -0.0006272830 0.0124344191 0.0035023224 -0.0008020458 -0.0000421991 0.0031489157 0.0015992200 0.0001977646 -0.0014961981 -0.0006024743 0.0016445571 -0.0018175018 -0.0000488062 0.0018272945 -0.0021157497 0.0013969835 -0.0001867925 0.0028453881 -0.0001978265 -0.0022733766 0.0018901333 0.0003657576 -0.0018587127 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0065761662 -0.0007572246 -0.0002541968 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference 0.1789717551 0.0108272320 0.1567522490 0.0912645935 0.0179964540 -0.1167975584 -0.1610067138 -0.0029464973 -0.1493566173 -0.1077419405 -0.0143302445 0.1072323644 -0.0259492653 -0.0079567457 0.0076839476 -0.0278040490 0.0005093492 0.0085499714 -0.0067370471 0.0006048064 0.0034916097 -0.0064609549 -0.0028032910 0.0033777506 0.0214606262 0.0020647435 -0.0058538354 0.0118171211 0.0034976523 -0.0052852194 0.0026853048 -0.0011351761 -0.0013743664 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0295005698 -0.0063282829 -0.0084202959 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State -0.0391519595 -0.0014442463 -0.0807599042 -0.0425595330 -0.0096188160 0.0327816682 0.0269726800 -0.0016681227 0.0726619253 0.0403814916 0.0077572022 -0.0221751127 0.0116719542 0.0022171226 -0.0031627911 0.0127013116 0.0014404477 -0.0033079776 0.0013646099 -0.0004683452 0.0001326570 0.0011896603 0.0009489565 0.0002801166 -0.0087586908 -0.0018691981 0.0058308227 -0.0014322910 -0.0037236812 -0.0027527365 0.0051794078 0.0014049955 0.0039726395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0075586411 0.0050236850 -0.0035013072 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.1398197957 0.0093829856 0.0759923449 0.0487050604 0.0083776380 -0.0840158903 -0.1340340339 -0.0046146199 -0.0766946920 -0.0673604488 -0.0065730423 0.0850572516 -0.0142773111 -0.0057396231 0.0045211565 -0.0151027374 0.0019497968 0.0052419938 -0.0053724372 0.0001364612 0.0036242667 -0.0052712946 -0.0018543345 0.0036578672 0.0127019354 0.0001955454 -0.0000230127 0.0103848302 -0.0002260289 -0.0080379559 0.0078647126 0.0002698194 0.0025982732 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0219419287 -0.0013045979 -0.0119216031 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos= 0.140 and it is: 1.431 rad or : 81.96 degrees. The length**2 of DerCp is:0.0048 and GrDif is:0.1540 But the length of DerCp is:0.0691 and GrDif is:0.3924 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0691) and UGrDif(L=0.3924) is 81.96 degs Angle of Force (L=0.2688) and UGrDif(L=0.3924) is 11.91 degs Angle of Force (L=0.2688) and DerCp (L=0.0691) is 70.89 degs Projected Gradient of iVec State. -0.0020456667 -0.0021539025 -0.0036425686 -0.0080611431 -0.0039376009 0.0034809652 -0.0044785142 0.0026253679 -0.0045965619 0.0002786229 0.0032372409 0.0057957215 -0.0000192662 0.0000504865 -0.0004529833 0.0006308601 0.0004089592 -0.0004777658 0.0001478214 0.0001979004 0.0001062311 0.0003119953 0.0000088886 0.0000758617 0.0003199697 -0.0022057321 0.0039319370 0.0005349574 -0.0023551711 -0.0028760117 0.0046863254 0.0007328689 0.0048988387 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0076940381 0.0033906943 -0.0062436638 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00272 MAX= 0.00806 Cartesian Forces: Max 0.139819796 RMS 0.036572710 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 29.4525049225 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.435779358825 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.824861245 RMS 0.176781579 ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.435779358825 ONIOM: gridpoint 2 method: high system: model energy: -155.938733845308 ONIOM: gridpoint 3 method: low system: real energy: 0.440885484246 ONIOM: extrapolated energy = -155.933627719887 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0697) and UGrDif(L=0.3892) is 82.12 degs Angle of Force (L=0.2627) and UGrDif(L=0.3892) is 12.36 degs Angle of Force (L=0.2627) and DerCp (L=0.0697) is 69.91 degs Conical Intersection: SCoef= 0.01311575 EDif= -0.00255211 (' Scaled Projected Gradient of iVec State. ') 0.0029376713 -0.0005568909 0.0015855286 -0.0004057676 -0.0001091039 -0.0011846204 -0.0016275385 0.0010131779 -0.0026808253 -0.0023442713 0.0011991875 0.0022354184 0.0001314375 0.0003046580 -0.0001963543 -0.0002612294 0.0002834493 -0.0002604375 0.0000067285 0.0001926977 0.0001232664 0.0008662833 0.0000728583 -0.0000685601 0.0001833543 -0.0000003612 0.0003882366 0.0011161261 -0.0004572577 -0.0001811853 -0.0004356274 -0.0030477282 -0.0011811818 0.0002128590 -0.0004393810 0.0023114380 0.0020786305 0.0005746747 -0.0009741505 -0.0020553750 0.0018165092 0.0001441835 -0.0005852302 -0.0028131808 0.0022609283 -0.0009736928 -0.0004156812 -0.0021272727 -0.0011763474 0.0021039902 0.0002013565 0.0023319890 0.0002783821 -0.0003957685 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002937671 0.000556891 -0.001585529 2 6 0.000405768 0.000109104 0.001184620 3 6 0.001627538 -0.001013178 0.002680825 4 6 0.002344271 -0.001199187 -0.002235418 5 1 -0.000131437 -0.000304658 0.000196354 6 1 0.000261229 -0.000283449 0.000260438 7 1 -0.000006729 -0.000192698 -0.000123266 8 1 -0.000866283 -0.000072858 0.000068560 9 1 -0.000183354 0.000000361 -0.000388237 10 1 -0.001116126 0.000457258 0.000181185 11 6 0.000435627 0.003047728 0.001181182 12 1 -0.000212859 0.000439381 -0.002311438 13 1 -0.002078631 -0.000574675 0.000974151 14 1 0.002055375 -0.001816509 -0.000144183 15 6 0.000585230 0.002813181 -0.002260928 16 1 0.000973693 0.000415681 0.002127273 17 1 0.001176347 -0.002103990 -0.000201357 18 1 -0.002331989 -0.000278382 0.000395769 ------------------------------------------------------------------- Cartesian Forces: Max 0.003047728 RMS 0.001352736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002702108 RMS 0.000915675 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- 0.00268 0.00443 0.00908 0.01374 0.01487 Eigenvalues --- 0.01659 0.01783 0.01978 0.02221 0.02604 Eigenvalues --- 0.02951 0.04668 0.05698 0.07028 0.07117 Eigenvalues --- 0.07196 0.07779 0.12144 0.13007 0.14031 Eigenvalues --- 0.14912 0.15255 0.15456 0.15997 0.16001 Eigenvalues --- 0.16030 0.16062 0.16148 0.17911 0.20563 Eigenvalues --- 0.21192 0.23005 0.27380 0.29264 0.32427 Eigenvalues --- 0.33661 0.35081 0.35263 0.35461 0.37032 Eigenvalues --- 0.37103 0.37230 0.37230 0.37231 0.37390 Eigenvalues --- 0.37785 0.47456 0.654791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 76.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02272741 RMS(Int)= 0.00037648 Iteration 2 RMS(Cart)= 0.00038479 RMS(Int)= 0.00004251 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72956 -0.00131 0.00000 -0.00072 -0.00071 2.72884 R2 4.11055 -0.00011 0.00000 0.02138 0.02136 4.13191 R3 4.10016 0.00101 0.00000 0.01073 0.01077 4.11093 R4 2.02723 -0.00024 0.00000 -0.00069 -0.00068 2.02655 R5 2.02644 0.00025 0.00000 0.00100 0.00101 2.02745 R6 5.13121 0.00023 0.00000 -0.00812 -0.00815 5.12307 R7 4.21111 0.00036 0.00000 0.00239 0.00242 4.21353 R8 2.02719 0.00019 0.00000 0.00126 0.00127 2.02846 R9 2.02789 -0.00012 0.00000 0.00036 0.00039 2.02828 R10 4.68404 -0.00018 0.00000 0.00446 0.00452 4.68856 R11 5.68527 -0.00018 0.00000 0.02805 0.02807 5.71335 R12 2.75431 -0.00240 0.00000 -0.00299 -0.00300 2.75131 R13 5.16622 0.00006 0.00000 -0.00063 -0.00065 5.16558 R14 5.26063 0.00034 0.00000 0.03930 0.03926 5.29989 R15 2.02872 0.00023 0.00000 0.00020 0.00017 2.02890 R16 2.83090 0.00053 0.00000 0.00070 0.00070 2.83160 R17 4.67371 0.00031 0.00000 0.02494 0.02493 4.69864 R18 4.64435 0.00028 0.00000 -0.00124 -0.00128 4.64307 R19 2.03768 -0.00094 0.00000 -0.00062 -0.00060 2.03708 R20 2.81962 0.00065 0.00000 0.00090 0.00089 2.82050 R21 5.45499 0.00039 0.00000 0.02158 0.02161 5.47659 R22 5.52731 0.00079 0.00000 0.04598 0.04595 5.57326 R23 2.10534 -0.00236 0.00000 -0.00381 -0.00381 2.10153 R24 2.10549 -0.00237 0.00000 -0.00378 -0.00378 2.10171 R25 2.10640 -0.00270 0.00000 -0.00456 -0.00456 2.10184 R26 2.10610 -0.00238 0.00000 -0.00386 -0.00386 2.10223 R27 2.10521 -0.00226 0.00000 -0.00358 -0.00359 2.10162 R28 2.10556 -0.00238 0.00000 -0.00384 -0.00384 2.10172 A1 2.07177 0.00067 0.00000 0.00373 0.00374 2.07551 A2 2.07936 0.00023 0.00000 0.00088 0.00084 2.08020 A3 1.99375 -0.00040 0.00000 -0.00083 -0.00084 1.99291 A4 2.09271 0.00001 0.00000 -0.00288 -0.00306 2.08965 A5 2.08574 0.00002 0.00000 -0.00315 -0.00333 2.08241 A6 2.05744 0.00003 0.00000 -0.00413 -0.00434 2.05311 A7 1.99692 0.00104 0.00000 0.00580 0.00582 2.00273 A8 2.13643 -0.00163 0.00000 -0.00536 -0.00538 2.13105 A9 1.99110 0.00058 0.00000 0.00288 0.00288 1.99398 A10 2.00366 0.00096 0.00000 0.00590 0.00590 2.00955 A11 2.13660 -0.00189 0.00000 -0.00509 -0.00511 2.13149 A12 2.02043 0.00095 0.00000 0.00467 0.00465 2.02508 A13 1.91026 0.00017 0.00000 0.00141 0.00141 1.91167 A14 1.91590 -0.00002 0.00000 -0.00045 -0.00045 1.91545 A15 1.92699 0.00003 0.00000 -0.00052 -0.00052 1.92647 A16 1.90366 -0.00009 0.00000 -0.00014 -0.00014 1.90352 A17 1.89318 0.00016 0.00000 0.00168 0.00168 1.89486 A18 1.91354 -0.00026 0.00000 -0.00195 -0.00196 1.91159 A19 1.91619 0.00013 0.00000 0.00137 0.00138 1.91757 A20 1.93049 -0.00076 0.00000 -0.00432 -0.00435 1.92614 A21 1.91360 0.00014 0.00000 0.00042 0.00042 1.91403 A22 1.89423 0.00046 0.00000 0.00273 0.00274 1.89696 A23 1.89794 0.00007 0.00000 0.00163 0.00163 1.89956 A24 1.91098 -0.00002 0.00000 -0.00173 -0.00172 1.90926 D1 -2.69170 -0.00048 0.00000 0.00882 0.00880 -2.68291 D2 0.11763 -0.00023 0.00000 -0.02654 -0.02656 0.09107 D3 -0.12175 0.00033 0.00000 0.01566 0.01564 -0.10611 D4 2.68758 0.00058 0.00000 -0.01970 -0.01972 2.66786 D5 0.08130 -0.00053 0.00000 -0.01454 -0.01451 0.06679 D6 2.68862 -0.00012 0.00000 -0.00186 -0.00183 2.68679 D7 -2.44906 -0.00079 0.00000 -0.02158 -0.02157 -2.47063 D8 0.15826 -0.00038 0.00000 -0.00891 -0.00889 0.14937 D9 -3.08838 0.00035 0.00000 0.03683 0.03684 -3.05153 D10 -0.99839 0.00052 0.00000 0.03838 0.03838 -0.96001 D11 1.11075 0.00010 0.00000 0.03374 0.03374 1.14449 D12 0.66262 -0.00005 0.00000 0.02888 0.02887 0.69149 D13 2.75260 0.00012 0.00000 0.03042 0.03040 2.78301 D14 -1.42144 -0.00030 0.00000 0.02578 0.02577 -1.39567 D15 3.01745 -0.00019 0.00000 -0.03535 -0.03535 2.98209 D16 -1.17689 -0.00020 0.00000 -0.03493 -0.03493 -1.21182 D17 0.93468 -0.00052 0.00000 -0.03799 -0.03799 0.89669 D18 -0.66313 0.00022 0.00000 -0.02226 -0.02226 -0.68539 D19 1.42571 0.00021 0.00000 -0.02184 -0.02183 1.40388 D20 -2.74590 -0.00011 0.00000 -0.02490 -0.02489 -2.77079 Item Value Threshold Converged? Maximum Force 0.002702 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.091592 0.001800 NO RMS Displacement 0.022735 0.001200 NO Predicted change in Energy=-1.301537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061002 0.164480 -0.102300 0.669380 2 6 10061002 -0.337274 -0.081592 -0.684529 3 6 10061002 1.884375 0.106688 -0.664457 4 6 10061002 2.326521 0.132588 0.722469 5 1 10011000 -0.012530 0.746063 1.301041 6 1 10011000 0.217683 -1.036992 1.193398 7 1 10011000 -0.557899 -1.005418 -1.184621 8 1 10011000 -0.801569 0.810601 -1.059282 9 1 10011000 1.976691 -0.847505 -1.147891 10 1 10011000 2.754228 -0.788478 1.084040 11 6 10061003 2.813830 1.382333 1.376962 12 1 10011000 2.938891 1.206269 2.467873 13 1 10011000 3.794072 1.676779 0.941800 14 1 10011000 2.080636 2.206209 1.232941 15 6 10061003 2.063292 1.279868 -1.579277 16 1 10011000 1.572790 1.075469 -2.556612 17 1 10011000 1.605679 2.190687 -1.134490 18 1 10011000 3.147465 1.457962 -1.751900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444041 0.000000 3 C 2.186513 2.229704 0.000000 4 C 2.175411 3.020152 1.455929 0.000000 5 H 1.072403 2.175536 2.805394 2.486415 0.000000 6 H 1.072880 2.178847 2.745449 2.457008 1.801074 7 H 2.185125 1.073416 2.733506 3.640320 3.089276 8 H 2.180576 1.073321 2.804581 3.663234 2.489553 9 H 2.672436 2.481080 1.073645 2.140376 3.534647 10 H 2.711010 3.631103 2.148304 1.077974 3.171254 11 C 3.118311 4.040084 2.580417 1.492547 2.898088 12 H 3.555880 4.725408 3.483185 2.138743 3.206895 13 H 4.051330 4.775440 2.948252 2.141574 3.935163 14 H 3.052617 3.841486 2.836658 2.149639 2.553039 15 C 3.251512 2.901183 1.498418 2.585261 3.590294 16 H 3.711806 2.914074 2.148458 3.494210 4.183686 17 H 3.254042 3.023373 2.154450 2.864207 3.261495 18 H 4.146711 3.956376 2.145663 2.924563 4.451159 6 7 8 9 10 6 H 0.000000 7 H 2.501499 0.000000 8 H 3.086590 1.836575 0.000000 9 H 2.934560 2.539770 3.236648 0.000000 10 H 2.551035 4.020457 4.449109 2.364226 0.000000 11 C 3.553422 4.861236 4.396962 3.471003 2.191296 12 H 3.749864 5.519041 5.156395 4.268204 2.434771 13 H 4.496488 5.536740 5.086699 3.747225 2.679366 14 H 3.740388 4.808432 3.938161 3.873543 3.073117 15 C 4.057318 3.499846 2.949243 2.172397 3.442194 16 H 4.512358 3.279068 2.819526 2.417739 4.257281 17 H 4.214677 3.859879 2.775813 3.060791 3.887989 18 H 4.845946 4.485506 4.061239 2.655319 3.639187 11 12 13 14 15 11 C 0.000000 12 H 1.112082 0.000000 13 H 1.112177 1.811522 0.000000 14 H 1.112244 1.805972 1.816844 0.000000 15 C 3.051746 4.141438 3.083661 2.960909 0.000000 16 H 4.136103 5.208530 4.187428 3.987129 1.112455 17 H 2.901801 3.965292 3.060088 2.414654 1.112131 18 H 3.147508 4.232415 2.778849 3.256881 1.112181 16 17 18 16 H 0.000000 17 H 1.807546 0.000000 18 H 1.809271 1.815264 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2841656 2.8580793 2.0448542 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 18 basis functions, 18 primitive gaussians, 18 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 58.8493657402 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.425334344274 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.787467401 RMS 0.170049387 ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.7953227983 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.375D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000022 CU -0.000033 UV -0.000037 TOTAL -155.939694 ITN= 1 MaxIt=128 E= -155.9396017070 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9397890587 DE=-1.87D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9398153414 DE=-2.63D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9398256278 DE=-1.03D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9398298480 DE=-4.22D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9398321394 DE=-2.29D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9398334508 DE=-1.31D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9398342489 DE=-7.98D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9398347440 DE=-4.95D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt=128 E= -155.9398350560 DE=-3.12D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt=128 E= -155.9398352538 DE=-1.98D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt=128 E= -155.9398353797 DE=-1.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt=128 E= -155.9398354601 DE=-8.03D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt=128 E= -155.9398355114 DE=-5.14D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt=128 E= -155.9398355443 DE=-3.29D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt=128 E= -155.9398355653 DE=-2.10D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt=128 E= -155.9398355788 DE=-1.35D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt=128 E= -155.9398355874 DE=-8.63D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.190462D+01 2 0.127571D-01 0.173290D+01 3 -0.364875D-01 0.669494D+00 0.171295D+00 4 0.205566D+00 0.264353D-01 -0.130939D-01 0.191187D+00 Density Matrix for State 1 1 2 3 4 1 0.186271D+01 2 -0.127570D-01 0.105122D+01 3 0.364875D-01 -0.669494D+00 0.944681D+00 4 -0.205566D+00 -0.264355D-01 0.130939D-01 0.141387D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188367D+01 2 0.996644D-08 0.139206D+01 3 0.248116D-09 -0.262824D-07 0.557988D+00 4 -0.234885D-07 -0.825400D-07 0.152435D-07 0.166287D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0027715 Derivative Coupling 0.0910712659 0.0077262976 0.0454795194 0.0353224158 0.0077144009 -0.0562120863 -0.0841671007 -0.0052547159 -0.0410321997 -0.0412781507 -0.0057727869 0.0513370655 -0.0081061273 -0.0037072004 0.0030001331 -0.0095098420 0.0010273867 0.0035811661 -0.0038754611 -0.0001695018 0.0025343733 -0.0036497801 -0.0012541657 0.0023951319 0.0074891618 0.0017184236 -0.0024961443 0.0064091038 0.0011999601 -0.0034469240 0.0023613600 -0.0002736422 -0.0017114600 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0079331547 -0.0029544561 -0.0034285749 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference 0.0532153305 -0.0017608367 0.1397028632 0.0597044450 0.0091140814 -0.0455290313 -0.0447335161 0.0086204931 -0.1410650035 -0.0689012382 -0.0074356311 0.0445534742 -0.0210890844 -0.0037049572 0.0045019093 -0.0212995150 -0.0025149740 0.0045406545 -0.0015663782 0.0014174038 -0.0005974943 -0.0006226704 -0.0015515814 -0.0010993493 0.0165640281 -0.0008952761 -0.0031637668 0.0025436177 0.0023782938 0.0004825076 -0.0012902792 -0.0012716709 0.0021027229 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0274752601 -0.0023953447 -0.0044294865 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State 0.0219977193 0.0060890801 -0.0719323144 -0.0257808729 -0.0047101804 -0.0025316958 -0.0298253401 -0.0080549891 0.0684947834 0.0216539300 0.0035800845 0.0082087536 0.0090925901 -0.0003422346 -0.0015936666 0.0094966920 0.0025504166 -0.0011066039 -0.0013052199 -0.0011383522 0.0019822012 -0.0022051028 0.0000288274 0.0027936600 -0.0062093537 -0.0004494430 0.0043297954 0.0027960188 -0.0032832620 -0.0053439893 0.0069291523 0.0020735265 0.0019843353 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0066402131 0.0036565261 -0.0052852590 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.0752130497 0.0043282434 0.0677705488 0.0339235721 0.0044039010 -0.0480607270 -0.0745588562 0.0005655041 -0.0725702202 -0.0472473082 -0.0038555466 0.0527622278 -0.0119964943 -0.0040471918 0.0029082427 -0.0118028230 0.0000354426 0.0034340506 -0.0028715981 0.0002790516 0.0013847069 -0.0028277732 -0.0015227540 0.0016943107 0.0103546744 -0.0013447191 0.0011660286 0.0053396364 -0.0009049682 -0.0048614816 0.0056388731 0.0008018556 0.0040870582 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0208350471 0.0012611814 -0.0097147455 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos= 0.767 and it is: 0.697 rad or : 39.95 degrees. The length**2 of DerCp is:0.0285 and GrDif is:0.0589 But the length of DerCp is:0.1688 and GrDif is:0.2427 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1688) and UGrDif(L=0.2427) is 39.95 degs Angle of Force (L=0.1752) and UGrDif(L=0.2427) is 25.81 degs Angle of Force (L=0.1752) and DerCp (L=0.1688) is 16.01 degs Projected Gradient of iVec State. -0.0021377646 -0.0004387554 -0.0032205792 -0.0072528174 -0.0034660522 0.0033109340 -0.0043443902 0.0016840424 -0.0042232920 0.0006229678 0.0022097072 0.0049952991 -0.0004335328 -0.0004583043 -0.0004262869 0.0007779257 0.0000540564 -0.0003079328 0.0002202741 -0.0000108049 -0.0001732650 -0.0001598299 -0.0002233132 0.0003748961 0.0005071123 -0.0022608769 0.0037739340 0.0002397946 -0.0024039349 -0.0026480896 0.0043971178 0.0013523257 0.0046530420 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0075631425 0.0039619101 -0.0061086595 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00254 MAX= 0.00756 Cartesian Forces: Max 0.075213050 RMS 0.023840236 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 29.4329841675 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.420139913364 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.785336000 RMS 0.169570147 ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.420139913364 ONIOM: gridpoint 2 method: high system: model energy: -155.939835592930 ONIOM: gridpoint 3 method: low system: real energy: 0.425334344274 ONIOM: extrapolated energy = -155.934641162020 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1676) and UGrDif(L=0.2415) is 40.58 degs Angle of Force (L=0.1688) and UGrDif(L=0.2415) is 26.69 degs Angle of Force (L=0.1688) and DerCp (L=0.1676) is 14.03 degs Conical Intersection: SCoef= 0.02294974 EDif= -0.00277147 (' Scaled Projected Gradient of iVec State. ') 0.0015999372 0.0009693360 0.0031512173 0.0005774413 0.0003534076 -0.0008366889 -0.0005266861 0.0004245938 -0.0035273472 -0.0021067498 0.0002537068 0.0010950233 -0.0005568094 -0.0002578727 -0.0001843523 -0.0002296965 -0.0001452473 -0.0001071587 0.0001407786 0.0000125969 -0.0002231974 0.0003752724 -0.0001850485 0.0001672491 0.0005124871 -0.0001703817 0.0003760678 0.0006433095 -0.0005913264 -0.0000204129 -0.0007401042 -0.0013720772 -0.0010319522 0.0000704641 -0.0000885713 0.0012591005 0.0011389147 0.0002824910 -0.0004246001 -0.0010767558 0.0008470220 -0.0006191490 -0.0000787174 -0.0014018483 0.0013273643 -0.0006134419 -0.0001196278 -0.0010980294 -0.0003289058 0.0010285658 0.0009793661 0.0011992620 0.0001602811 -0.0002825003 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001599937 -0.000969336 -0.003151217 2 6 -0.000577441 -0.000353408 0.000836689 3 6 0.000526686 -0.000424594 0.003527347 4 6 0.002106750 -0.000253707 -0.001095023 5 1 0.000556809 0.000257873 0.000184352 6 1 0.000229697 0.000145247 0.000107159 7 1 -0.000140779 -0.000012597 0.000223197 8 1 -0.000375272 0.000185048 -0.000167249 9 1 -0.000512487 0.000170382 -0.000376068 10 1 -0.000643309 0.000591326 0.000020413 11 6 0.000740104 0.001372077 0.001031952 12 1 -0.000070464 0.000088571 -0.001259101 13 1 -0.001138915 -0.000282491 0.000424600 14 1 0.001076756 -0.000847022 0.000619149 15 6 0.000078717 0.001401848 -0.001327364 16 1 0.000613442 0.000119628 0.001098029 17 1 0.000328906 -0.001028566 -0.000979366 18 1 -0.001199262 -0.000160281 0.000282500 ------------------------------------------------------------------- Cartesian Forces: Max 0.003527347 RMS 0.000991303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002053125 RMS 0.000702553 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 Eigenvalues --- 0.00286 0.00522 0.00780 0.01346 0.01415 Eigenvalues --- 0.01670 0.01781 0.02056 0.02234 0.02721 Eigenvalues --- 0.02952 0.04662 0.05696 0.07051 0.07131 Eigenvalues --- 0.07283 0.07779 0.12242 0.13089 0.14033 Eigenvalues --- 0.15187 0.15315 0.15590 0.15995 0.16000 Eigenvalues --- 0.16029 0.16086 0.16166 0.18966 0.20662 Eigenvalues --- 0.21513 0.26263 0.28671 0.29613 0.32470 Eigenvalues --- 0.33755 0.35082 0.35261 0.36035 0.37027 Eigenvalues --- 0.37160 0.37230 0.37230 0.37232 0.37680 Eigenvalues --- 0.38894 0.40523 0.678541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 74.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01308854 RMS(Int)= 0.00010906 Iteration 2 RMS(Cart)= 0.00011486 RMS(Int)= 0.00001539 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72884 -0.00147 0.00000 0.00117 0.00117 2.73002 R2 4.13191 -0.00205 0.00000 -0.00236 -0.00237 4.12954 R3 4.11093 0.00145 0.00000 0.00872 0.00872 4.11965 R4 2.02655 0.00065 0.00000 0.00028 0.00028 2.02683 R5 2.02745 -0.00004 0.00000 -0.00013 -0.00013 2.02732 R6 5.12307 0.00028 0.00000 -0.00242 -0.00242 5.12065 R7 4.21353 0.00083 0.00000 0.00175 0.00178 4.21531 R8 2.02846 -0.00064 0.00000 0.00009 0.00010 2.02856 R9 2.02828 -0.00008 0.00000 0.00062 0.00063 2.02892 R10 4.68856 -0.00041 0.00000 -0.00591 -0.00590 4.68266 R11 5.71335 0.00025 0.00000 0.00370 0.00370 5.71705 R12 2.75131 -0.00042 0.00000 0.00128 0.00128 2.75258 R13 5.16558 0.00093 0.00000 0.01339 0.01338 5.17895 R14 5.29989 0.00083 0.00000 0.01867 0.01864 5.31853 R15 2.02890 0.00016 0.00000 0.00016 0.00016 2.02905 R16 2.83160 0.00077 0.00000 0.00208 0.00208 2.83368 R17 4.69864 -0.00083 0.00000 0.00362 0.00362 4.70227 R18 4.64307 -0.00004 0.00000 0.00603 0.00602 4.64909 R19 2.03708 -0.00093 0.00000 -0.00126 -0.00126 2.03582 R20 2.82050 0.00040 0.00000 0.00157 0.00156 2.82207 R21 5.47659 0.00085 0.00000 0.01803 0.01803 5.49463 R22 5.57326 -0.00045 0.00000 0.02544 0.02544 5.59870 R23 2.10153 -0.00126 0.00000 -0.00278 -0.00278 2.09875 R24 2.10171 -0.00125 0.00000 -0.00275 -0.00275 2.09896 R25 2.10184 -0.00142 0.00000 -0.00325 -0.00325 2.09858 R26 2.10223 -0.00126 0.00000 -0.00281 -0.00281 2.09942 R27 2.10162 -0.00144 0.00000 -0.00272 -0.00272 2.09891 R28 2.10172 -0.00124 0.00000 -0.00276 -0.00276 2.09896 A1 2.07551 0.00041 0.00000 0.00122 0.00123 2.07673 A2 2.08020 0.00026 0.00000 0.00120 0.00120 2.08140 A3 1.99291 -0.00022 0.00000 -0.00147 -0.00147 1.99144 A4 2.08965 -0.00044 0.00000 -0.00315 -0.00321 2.08643 A5 2.08241 0.00028 0.00000 -0.00111 -0.00118 2.08124 A6 2.05311 0.00025 0.00000 -0.00260 -0.00268 2.05043 A7 2.00273 -0.00028 0.00000 0.00074 0.00075 2.00348 A8 2.13105 0.00127 0.00000 0.00191 0.00191 2.13296 A9 1.99398 -0.00090 0.00000 -0.00366 -0.00366 1.99032 A10 2.00955 -0.00079 0.00000 -0.00032 -0.00032 2.00923 A11 2.13149 0.00170 0.00000 0.00347 0.00346 2.13495 A12 2.02508 -0.00058 0.00000 -0.00109 -0.00109 2.02399 A13 1.91167 -0.00028 0.00000 -0.00096 -0.00096 1.91071 A14 1.91545 -0.00007 0.00000 -0.00031 -0.00031 1.91514 A15 1.92647 0.00072 0.00000 0.00273 0.00273 1.92920 A16 1.90352 0.00002 0.00000 -0.00054 -0.00054 1.90298 A17 1.89486 -0.00023 0.00000 -0.00048 -0.00048 1.89438 A18 1.91159 -0.00016 0.00000 -0.00048 -0.00048 1.91111 A19 1.91757 -0.00024 0.00000 -0.00115 -0.00115 1.91642 A20 1.92614 0.00027 0.00000 0.00265 0.00265 1.92879 A21 1.91403 0.00002 0.00000 -0.00038 -0.00038 1.91365 A22 1.89696 -0.00019 0.00000 -0.00006 -0.00006 1.89690 A23 1.89956 0.00005 0.00000 -0.00007 -0.00008 1.89949 A24 1.90926 0.00010 0.00000 -0.00101 -0.00101 1.90825 D1 -2.68291 -0.00079 0.00000 0.00271 0.00270 -2.68020 D2 0.09107 -0.00048 0.00000 -0.01871 -0.01872 0.07235 D3 -0.10611 0.00000 0.00000 0.00407 0.00407 -0.10204 D4 2.66786 0.00031 0.00000 -0.01735 -0.01735 2.65051 D5 0.06679 -0.00033 0.00000 -0.01058 -0.01057 0.05622 D6 2.68679 0.00010 0.00000 -0.00674 -0.00673 2.68005 D7 -2.47063 -0.00014 0.00000 -0.00754 -0.00754 -2.47816 D8 0.14937 0.00030 0.00000 -0.00370 -0.00370 0.14567 D9 -3.05153 -0.00020 0.00000 -0.01009 -0.01008 -3.06162 D10 -0.96001 -0.00042 0.00000 -0.00923 -0.00923 -0.96924 D11 1.14449 -0.00012 0.00000 -0.00905 -0.00905 1.13544 D12 0.69149 -0.00019 0.00000 -0.00843 -0.00843 0.68306 D13 2.78301 -0.00042 0.00000 -0.00758 -0.00758 2.77543 D14 -1.39567 -0.00011 0.00000 -0.00740 -0.00740 -1.40307 D15 2.98209 0.00001 0.00000 0.02438 0.02438 3.00647 D16 -1.21182 -0.00018 0.00000 0.02294 0.02294 -1.18889 D17 0.89669 0.00002 0.00000 0.02389 0.02389 0.92058 D18 -0.68539 0.00040 0.00000 0.02848 0.02848 -0.65691 D19 1.40388 0.00021 0.00000 0.02704 0.02704 1.43091 D20 -2.77079 0.00041 0.00000 0.02799 0.02799 -2.74281 Item Value Threshold Converged? Maximum Force 0.002053 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.055725 0.001800 NO RMS Displacement 0.013095 0.001200 NO Predicted change in Energy=-6.638526D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061002 0.160098 -0.098813 0.664265 2 6 10061002 -0.337831 -0.086729 -0.691822 3 6 10061002 1.883953 0.109742 -0.662457 4 6 10061002 2.326656 0.135406 0.725005 5 1 10011000 -0.016320 0.753962 1.290379 6 1 10011000 0.211385 -1.029349 1.195677 7 1 10011000 -0.560399 -1.015311 -1.182264 8 1 10011000 -0.814581 0.798807 -1.067686 9 1 10011000 1.977287 -0.843751 -1.147259 10 1 10011000 2.746195 -0.787937 1.088353 11 6 10061003 2.821240 1.381730 1.382447 12 1 10011000 2.968214 1.194823 2.467304 13 1 10011000 3.790715 1.683729 0.932318 14 1 10011000 2.084662 2.204110 1.262430 15 6 10061003 2.063164 1.281833 -1.580415 16 1 10011000 1.580885 1.070874 -2.558754 17 1 10011000 1.599828 2.192176 -1.144255 18 1 10011000 3.146210 1.463927 -1.746421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444662 0.000000 3 C 2.185260 2.230647 0.000000 4 C 2.180027 3.025926 1.456604 0.000000 5 H 1.072552 2.176982 2.799933 2.488332 0.000000 6 H 1.072812 2.180097 2.747303 2.460194 1.800283 7 H 2.183747 1.073469 2.740584 3.646493 3.088740 8 H 2.180682 1.073657 2.814447 3.677120 2.489920 9 H 2.671839 2.477958 1.073728 2.141537 3.531180 10 H 2.709730 3.629315 2.148168 1.077310 3.170134 11 C 3.128813 4.054465 2.584201 1.493375 2.907631 12 H 3.579100 4.748934 3.485459 2.137654 3.238356 13 H 4.053478 4.776739 2.942190 2.140970 3.935249 14 H 3.060262 3.864649 2.851640 2.151028 2.553005 15 C 3.250605 2.902987 1.499520 2.588181 3.583903 16 H 3.711422 2.916667 2.147456 3.494903 4.179392 17 H 3.254566 3.025330 2.156244 2.872754 3.256967 18 H 4.143722 3.956672 2.145248 2.923112 4.441599 6 7 8 9 10 6 H 0.000000 7 H 2.500090 0.000000 8 H 3.085056 1.835418 0.000000 9 H 2.939763 2.543719 3.240194 0.000000 10 H 2.548540 4.017582 4.454816 2.364804 0.000000 11 C 3.558023 4.874324 4.422912 3.473389 2.190794 12 H 3.763520 5.536709 5.192545 4.266472 2.425311 13 H 4.499083 5.539717 5.098221 3.741833 2.687843 14 H 3.737497 4.830895 3.976170 3.886848 3.069246 15 C 4.059228 3.509768 2.962706 2.170968 3.445693 16 H 4.514667 3.291198 2.834707 2.411480 4.256115 17 H 4.216785 3.867298 2.788676 3.059303 3.896122 18 H 4.846191 4.494869 4.073198 2.655326 3.642369 11 12 13 14 15 11 C 0.000000 12 H 1.110608 0.000000 13 H 1.110720 1.808789 0.000000 14 H 1.110523 1.803065 1.813942 0.000000 15 C 3.059936 4.148580 3.075676 2.988783 0.000000 16 H 4.143449 5.215486 4.176904 4.017395 1.110965 17 H 2.921111 3.988803 3.061153 2.455064 1.110694 18 H 3.146772 4.226059 2.763936 3.275353 1.110723 16 17 18 16 H 0.000000 17 H 1.805127 0.000000 18 H 1.806826 1.812250 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2903005 2.8436504 2.0364116 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 18 basis functions, 18 primitive gaussians, 18 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 58.8086356036 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.421727059942 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.778405459 RMS 0.168643854 ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.7254118234 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.428D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000004 CU -0.000028 UV -0.000008 TOTAL -155.940277 ITN= 1 MaxIt=128 E= -155.9402367222 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9402035368 DE= 3.32D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9402179783 DE=-1.44D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9402165452 DE= 1.43D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9402175626 DE=-1.02D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9402177866 DE=-2.24D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9402181038 DE=-3.17D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9402182761 DE=-1.72D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9402184182 DE=-1.42D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt=128 E= -155.9402185092 DE=-9.10D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt=128 E= -155.9402185752 DE=-6.60D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt=128 E= -155.9402186190 DE=-4.38D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt=128 E= -155.9402186492 DE=-3.02D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt=128 E= -155.9402186694 DE=-2.02D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt=128 E= -155.9402186830 DE=-1.36D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt=128 E= -155.9402186920 DE=-9.03D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.190581D+01 2 0.255003D-02 0.177980D+01 3 -0.381162D-01 0.139294D+00 0.117209D+00 4 0.239877D+00 0.581055D-02 -0.147459D-01 0.197184D+00 Density Matrix for State 1 1 2 3 4 1 0.186029D+01 2 -0.255006D-02 0.100210D+01 3 0.381162D-01 -0.139294D+00 0.998425D+00 4 -0.239878D+00 -0.581081D-02 0.147460D-01 0.139183D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188305D+01 2 -0.192260D-07 0.139095D+01 3 -0.221410D-07 -0.423401D-07 0.557817D+00 4 -0.275019D-07 -0.130060D-06 0.297203D-08 0.168184D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0015338 Derivative Coupling 0.0932782596 0.0069924454 0.0696066495 0.0443099283 0.0087916542 -0.0601838131 -0.0858507399 -0.0034367978 -0.0660035417 -0.0510121845 -0.0066915121 0.0556925422 -0.0115204213 -0.0040418972 0.0035978056 -0.0130682576 0.0004765135 0.0042090810 -0.0037331094 0.0001560414 0.0021395326 -0.0035445951 -0.0015119119 0.0020228409 0.0103163893 0.0014216902 -0.0029364923 0.0063411122 0.0015229987 -0.0030578656 0.0018835640 -0.0005114932 -0.0011342348 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0126000544 -0.0031677313 -0.0039525043 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference -0.0252407760 -0.0078952857 0.0917055754 0.0263548785 0.0020755399 0.0035255967 0.0268035622 0.0123314674 -0.0964087816 -0.0297646330 -0.0023783675 -0.0003607818 -0.0125685302 -0.0003427028 0.0016516839 -0.0120310497 -0.0031117428 0.0012685343 0.0017785772 0.0014256186 -0.0026211374 0.0024919711 -0.0003856274 -0.0029818445 0.0091653998 -0.0022200742 -0.0008704223 -0.0027537546 0.0012430975 0.0031664644 -0.0030342353 -0.0009133613 0.0032565650 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0187985900 0.0001714383 -0.0013314520 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State 0.0613433882 0.0089237862 -0.0479925235 -0.0085734531 -0.0013453226 -0.0277074473 -0.0659816240 -0.0101945955 0.0466000743 0.0024250923 0.0006998390 0.0309865399 0.0049365855 -0.0019860657 0.0000421707 0.0047070017 0.0029837122 0.0006245749 -0.0031880750 -0.0010589144 0.0031699934 -0.0041835187 -0.0006084003 0.0037689241 -0.0025519514 0.0002931842 0.0028895097 0.0051701188 -0.0023465746 -0.0067207768 0.0082275731 0.0020699190 0.0017942778 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0023311376 0.0025694326 -0.0074553173 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.0361026122 0.0010285005 0.0437130519 0.0177814255 0.0007302173 -0.0241818506 -0.0391780618 0.0021368718 -0.0498087073 -0.0273395407 -0.0016785285 0.0306257581 -0.0076319447 -0.0023287685 0.0016938547 -0.0073240479 -0.0001280306 0.0018931092 -0.0014094978 0.0003667042 0.0005488561 -0.0016915476 -0.0009940277 0.0007870796 0.0066134484 -0.0019268900 0.0020190874 0.0024163643 -0.0011034771 -0.0035543125 0.0051933378 0.0011565577 0.0050508427 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0164674524 0.0027408709 -0.0087867694 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos= 0.388 and it is: 1.172 rad or : 67.17 degrees. The length**2 of DerCp is:0.0375 and GrDif is:0.0217 But the length of DerCp is:0.1936 and GrDif is:0.1473 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1936) and UGrDif(L=0.1473) is 67.17 degs Angle of Force (L=0.1022) and UGrDif(L=0.1473) is 55.13 degs Angle of Force (L=0.1022) and DerCp (L=0.1936) is 16.51 degs Projected Gradient of iVec State. -0.0024813272 -0.0008853940 -0.0030969032 -0.0067971303 -0.0036324594 0.0027925952 -0.0042487911 0.0017000952 -0.0038814729 0.0008627417 0.0017721689 0.0051913394 -0.0003098709 -0.0004227339 -0.0002222548 0.0006189402 0.0001610444 -0.0002403597 0.0000094312 0.0000629075 -0.0000032811 -0.0004751905 -0.0002390956 0.0003471515 0.0003972130 -0.0022158066 0.0035051394 -0.0000374272 -0.0020032475 -0.0026706946 0.0048257030 0.0015395668 0.0050392339 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0076357082 0.0041629542 -0.0067604930 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00256 MAX= 0.00764 Cartesian Forces: Max 0.049808707 RMS 0.013902415 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 29.4165936675 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.416703142183 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.776353689 RMS 0.168178093 ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.416703142183 ONIOM: gridpoint 2 method: high system: model energy: -155.940218697991 ONIOM: gridpoint 3 method: low system: real energy: 0.421727059942 ONIOM: extrapolated energy = -155.935194780233 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1920) and UGrDif(L=0.1482) is 67.65 degs Angle of Force (L=0.0950) and UGrDif(L=0.1482) is 56.37 degs Angle of Force (L=0.0950) and DerCp (L=0.1920) is 11.33 degs Conical Intersection: SCoef= 0.02070219 EDif= -0.00153381 (' Scaled Projected Gradient of iVec State. ') -0.0004962011 0.0003449282 0.0020112741 0.0001978883 0.0000038300 -0.0002563117 0.0010889255 0.0000878460 -0.0019569969 -0.0008227589 -0.0002150228 0.0002281648 -0.0002412167 -0.0001568630 -0.0000403521 -0.0001662632 -0.0000427458 -0.0001134836 0.0000023048 0.0000830167 -0.0000925864 0.0000759005 -0.0001836646 0.0001183105 0.0002227350 -0.0000683225 0.0000466455 0.0002555050 -0.0001692163 0.0000922270 -0.0003199145 -0.0002423713 -0.0001065526 0.0000077053 -0.0000832905 0.0004101797 0.0003858150 0.0000872428 -0.0001768388 -0.0002116470 0.0003850802 0.0000652701 -0.0001830816 -0.0003691808 0.0000839467 -0.0002325115 -0.0000995833 -0.0003318627 0.0000250865 0.0005709616 0.0001023948 0.0004117286 0.0000673553 -0.0000834283 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000496201 -0.000344928 -0.002011274 2 6 -0.000197888 -0.000003830 0.000256312 3 6 -0.001088925 -0.000087846 0.001956997 4 6 0.000822759 0.000215023 -0.000228165 5 1 0.000241217 0.000156863 0.000040352 6 1 0.000166263 0.000042746 0.000113484 7 1 -0.000002305 -0.000083017 0.000092586 8 1 -0.000075901 0.000183665 -0.000118310 9 1 -0.000222735 0.000068322 -0.000046646 10 1 -0.000255505 0.000169216 -0.000092227 11 6 0.000319914 0.000242371 0.000106553 12 1 -0.000007705 0.000083290 -0.000410180 13 1 -0.000385815 -0.000087243 0.000176839 14 1 0.000211647 -0.000385080 -0.000065270 15 6 0.000183082 0.000369181 -0.000083947 16 1 0.000232512 0.000099583 0.000331863 17 1 -0.000025087 -0.000570962 -0.000102395 18 1 -0.000411729 -0.000067355 0.000083428 ------------------------------------------------------------------- Cartesian Forces: Max 0.002011274 RMS 0.000476684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001928455 RMS 0.000343615 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 Eigenvalues --- 0.00304 0.00587 0.00677 0.01284 0.01397 Eigenvalues --- 0.01674 0.01799 0.02058 0.02212 0.02709 Eigenvalues --- 0.02943 0.04758 0.06206 0.07116 0.07146 Eigenvalues --- 0.07289 0.07878 0.12194 0.12803 0.13943 Eigenvalues --- 0.15199 0.15293 0.15401 0.15988 0.16000 Eigenvalues --- 0.16020 0.16081 0.16251 0.18506 0.20100 Eigenvalues --- 0.21572 0.26552 0.28353 0.31056 0.32386 Eigenvalues --- 0.33378 0.35130 0.35281 0.35643 0.37043 Eigenvalues --- 0.37177 0.37229 0.37230 0.37233 0.37626 Eigenvalues --- 0.38617 0.41838 0.628741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 66.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01389346 RMS(Int)= 0.00009385 Iteration 2 RMS(Cart)= 0.00009341 RMS(Int)= 0.00001375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73002 -0.00049 0.00000 0.00163 0.00164 2.73166 R2 4.12954 -0.00193 0.00000 -0.01708 -0.01712 4.11242 R3 4.11965 0.00055 0.00000 0.00233 0.00232 4.12197 R4 2.02683 0.00033 0.00000 0.00054 0.00053 2.02736 R5 2.02732 0.00008 0.00000 0.00020 0.00019 2.02751 R6 5.12065 0.00028 0.00000 -0.00207 -0.00205 5.11859 R7 4.21531 0.00025 0.00000 -0.00380 -0.00380 4.21151 R8 2.02856 -0.00025 0.00000 0.00006 0.00007 2.02863 R9 2.02892 0.00001 0.00000 0.00096 0.00097 2.02989 R10 4.68266 -0.00047 0.00000 -0.00657 -0.00655 4.67611 R11 5.71705 -0.00014 0.00000 -0.01148 -0.01147 5.70557 R12 2.75258 -0.00062 0.00000 0.00020 0.00020 2.75278 R13 5.17895 0.00045 0.00000 0.00971 0.00969 5.18864 R14 5.31853 0.00036 0.00000 0.00245 0.00242 5.32095 R15 2.02905 0.00014 0.00000 0.00012 0.00011 2.02916 R16 2.83368 -0.00013 0.00000 0.00066 0.00064 2.83432 R17 4.70227 -0.00045 0.00000 -0.00116 -0.00115 4.70112 R18 4.64909 -0.00012 0.00000 0.00190 0.00193 4.65102 R19 2.03582 -0.00046 0.00000 -0.00123 -0.00124 2.03458 R20 2.82207 -0.00029 0.00000 0.00016 0.00017 2.82224 R21 5.49463 0.00025 0.00000 0.00801 0.00800 5.50263 R22 5.59870 -0.00012 0.00000 0.00778 0.00781 5.60651 R23 2.09875 -0.00042 0.00000 -0.00277 -0.00277 2.09598 R24 2.09896 -0.00043 0.00000 -0.00281 -0.00281 2.09615 R25 2.09858 -0.00042 0.00000 -0.00297 -0.00297 2.09562 R26 2.09942 -0.00041 0.00000 -0.00278 -0.00278 2.09664 R27 2.09891 -0.00046 0.00000 -0.00276 -0.00276 2.09615 R28 2.09896 -0.00042 0.00000 -0.00279 -0.00279 2.09617 A1 2.07673 -0.00005 0.00000 -0.00069 -0.00070 2.07603 A2 2.08140 0.00020 0.00000 0.00081 0.00083 2.08223 A3 1.99144 -0.00006 0.00000 -0.00209 -0.00209 1.98935 A4 2.08643 -0.00023 0.00000 -0.00239 -0.00240 2.08403 A5 2.08124 0.00015 0.00000 0.00028 0.00027 2.08151 A6 2.05043 0.00020 0.00000 -0.00102 -0.00104 2.04939 A7 2.00348 0.00022 0.00000 0.00106 0.00102 2.00450 A8 2.13296 -0.00057 0.00000 -0.00465 -0.00464 2.12832 A9 1.99032 0.00019 0.00000 -0.00194 -0.00196 1.98836 A10 2.00923 -0.00001 0.00000 0.00155 0.00154 2.01077 A11 2.13495 -0.00026 0.00000 -0.00147 -0.00147 2.13348 A12 2.02399 0.00031 0.00000 0.00177 0.00177 2.02576 A13 1.91071 0.00009 0.00000 0.00085 0.00085 1.91156 A14 1.91514 0.00006 0.00000 0.00017 0.00017 1.91530 A15 1.92920 -0.00024 0.00000 -0.00151 -0.00151 1.92770 A16 1.90298 -0.00003 0.00000 0.00004 0.00004 1.90302 A17 1.89438 0.00009 0.00000 0.00094 0.00094 1.89532 A18 1.91111 0.00004 0.00000 -0.00046 -0.00046 1.91065 A19 1.91642 0.00009 0.00000 0.00048 0.00048 1.91690 A20 1.92879 -0.00021 0.00000 -0.00118 -0.00119 1.92761 A21 1.91365 0.00002 0.00000 0.00003 0.00003 1.91367 A22 1.89690 0.00002 0.00000 0.00043 0.00043 1.89733 A23 1.89949 -0.00002 0.00000 0.00026 0.00026 1.89975 A24 1.90825 0.00010 0.00000 0.00000 0.00001 1.90826 D1 -2.68020 -0.00032 0.00000 -0.00010 -0.00010 -2.68030 D2 0.07235 0.00004 0.00000 -0.00928 -0.00928 0.06307 D3 -0.10204 -0.00015 0.00000 -0.00454 -0.00453 -0.10657 D4 2.65051 0.00021 0.00000 -0.01373 -0.01371 2.63680 D5 0.05622 -0.00030 0.00000 -0.01674 -0.01674 0.03947 D6 2.68005 -0.00012 0.00000 -0.01231 -0.01232 2.66773 D7 -2.47816 -0.00011 0.00000 -0.00657 -0.00660 -2.48476 D8 0.14567 0.00007 0.00000 -0.00215 -0.00217 0.14350 D9 -3.06162 -0.00012 0.00000 -0.02112 -0.02111 -3.08272 D10 -0.96924 -0.00016 0.00000 -0.02103 -0.02101 -0.99025 D11 1.13544 -0.00016 0.00000 -0.02175 -0.02174 1.11370 D12 0.68306 0.00006 0.00000 -0.01198 -0.01199 0.67106 D13 2.77543 0.00002 0.00000 -0.01188 -0.01190 2.76353 D14 -1.40307 0.00002 0.00000 -0.01261 -0.01263 -1.41570 D15 3.00647 -0.00005 0.00000 0.00327 0.00327 3.00974 D16 -1.18889 0.00000 0.00000 0.00394 0.00394 -1.18495 D17 0.92058 -0.00007 0.00000 0.00250 0.00250 0.92308 D18 -0.65691 0.00004 0.00000 0.00766 0.00766 -0.64925 D19 1.43091 0.00009 0.00000 0.00833 0.00833 1.43924 D20 -2.74281 0.00002 0.00000 0.00689 0.00689 -2.73591 Item Value Threshold Converged? Maximum Force 0.001928 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.046529 0.001800 NO RMS Displacement 0.013886 0.001200 NO Predicted change in Energy=-3.455309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061002 0.159214 -0.093540 0.658378 2 6 10061002 -0.339821 -0.095757 -0.698280 3 6 10061002 1.878911 0.110515 -0.659518 4 6 10061002 2.327539 0.133705 0.726193 5 1 10011000 -0.014835 0.767477 1.274277 6 1 10011000 0.204717 -1.017023 1.202663 7 1 10011000 -0.564498 -1.030626 -1.175725 8 1 10011000 -0.822277 0.784057 -1.081696 9 1 10011000 1.976569 -0.839911 -1.149591 10 1 10011000 2.740509 -0.791635 1.090041 11 6 10061003 2.830176 1.378751 1.380147 12 1 10011000 2.984568 1.192522 2.462589 13 1 10011000 3.795544 1.678347 0.923301 14 1 10011000 2.095302 2.201109 1.264123 15 6 10061003 2.060217 1.286898 -1.572114 16 1 10011000 1.594356 1.074921 -2.556500 17 1 10011000 1.582857 2.189945 -1.139643 18 1 10011000 3.142315 1.479475 -1.721799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445532 0.000000 3 C 2.176199 2.228637 0.000000 4 C 2.181254 3.032587 1.456709 0.000000 5 H 1.072835 2.177560 2.785217 2.487725 0.000000 6 H 1.072910 2.181476 2.746268 2.461214 1.799380 7 H 2.183076 1.073506 2.745709 3.651964 3.088335 8 H 2.182054 1.074171 2.815725 3.689548 2.490552 9 H 2.669944 2.474492 1.073787 2.142353 3.524844 10 H 2.708644 3.629156 2.148763 1.076654 3.171229 11 C 3.134107 4.067298 2.583324 1.493465 2.911864 12 H 3.590510 4.764695 3.484361 2.137253 3.254101 13 H 4.053722 4.783118 2.938860 2.140049 3.933428 14 H 3.062806 3.880264 2.849177 2.148828 2.551094 15 C 3.239524 2.904394 1.499860 2.585252 3.560559 16 H 3.709498 2.926519 2.146995 3.492781 4.166398 17 H 3.236347 3.019259 2.154576 2.874720 3.225375 18 H 4.127773 3.956542 2.144454 2.909918 4.410330 6 7 8 9 10 6 H 0.000000 7 H 2.499721 0.000000 8 H 3.084947 1.835311 0.000000 9 H 2.950242 2.548348 3.236576 0.000000 10 H 2.548279 4.014210 4.460122 2.366831 0.000000 11 C 3.558689 4.884812 4.444631 3.471409 2.191523 12 H 3.767901 5.547575 5.217363 4.265524 2.424939 13 H 4.498567 5.545666 5.113124 3.734592 2.691043 14 H 3.732890 4.844741 4.002896 3.884318 3.066450 15 C 4.055899 3.523801 2.966839 2.169986 3.445310 16 H 4.520910 3.316704 2.846008 2.406670 4.253817 17 H 4.203607 3.870984 2.786494 3.055346 3.898906 18 H 4.838849 4.509909 4.075700 2.658184 3.636734 11 12 13 14 15 11 C 0.000000 12 H 1.109144 0.000000 13 H 1.109234 1.806409 0.000000 14 H 1.108953 1.801212 1.811150 0.000000 15 C 3.052395 4.140309 3.064586 2.980144 0.000000 16 H 4.137239 5.209393 4.161534 4.014525 1.109494 17 H 2.926291 3.991957 3.068135 2.457808 1.109233 18 H 3.119237 4.197181 2.731814 3.245416 1.109246 16 17 18 16 H 0.000000 17 H 1.803024 0.000000 18 H 1.804596 1.809857 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3218023 2.8317033 2.0354502 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 18 basis functions, 18 primitive gaussians, 18 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 58.8313354572 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.429488377711 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.794970665 RMS 0.172516694 ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.7403133727 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.496D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000007 CU -0.000059 UV -0.000011 TOTAL -155.939658 ITN= 1 MaxIt=128 E= -155.9395810455 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9398138890 DE=-2.33D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9398307098 DE=-1.68D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9398407078 DE=-1.00D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9398435874 DE=-2.88D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9398451727 DE=-1.59D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9398458992 DE=-7.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9398462882 DE=-3.89D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9398464814 DE=-1.93D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt=128 E= -155.9398465826 DE=-1.01D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt=128 E= -155.9398466326 DE=-5.00D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt=128 E= -155.9398466575 DE=-2.50D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt=128 E= -155.9398466692 DE=-1.17D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt=128 E= -155.9398466744 DE=-5.21D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.185940D+01 2 -0.604858D-02 0.101379D+01 3 0.349556D-01 -0.355859D+00 0.985674D+00 4 -0.234467D+00 -0.122969D-01 0.141495D-01 0.141132D+00 Density Matrix for State 1 1 2 3 4 1 0.190679D+01 2 0.604860D-02 0.176622D+01 3 -0.349557D-01 0.355859D+00 0.127525D+00 4 0.234467D+00 0.122965D-01 -0.141495D-01 0.199470D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188309D+01 2 0.968626D-08 0.139001D+01 3 -0.465035D-07 -0.731139D-07 0.556600D+00 4 0.493913D-07 -0.184152D-06 -0.737715D-08 0.170301D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0007469 Derivative Coupling 0.0937667643 0.0078417152 0.0610020995 0.0414182316 0.0082078115 -0.0590661336 -0.0869059504 -0.0049072446 -0.0572074731 -0.0473274509 -0.0062382724 0.0545308663 -0.0102539617 -0.0038195331 0.0034158394 -0.0119974411 0.0008388028 0.0040987862 -0.0035987564 0.0000804569 0.0022138784 -0.0038025743 -0.0014699083 0.0023247025 0.0096627488 0.0016585003 -0.0029005747 0.0063233668 0.0013280445 -0.0032580897 0.0020893853 -0.0004344925 -0.0013779772 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0106256381 -0.0030858801 -0.0037759240 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference -0.0035793657 0.0056650017 -0.1145194125 -0.0409394097 -0.0047976327 0.0157919232 0.0005301308 -0.0112381624 0.1178811532 0.0459611399 0.0046705988 -0.0175340849 0.0158416573 0.0014711702 -0.0027817306 0.0165650431 0.0028351614 -0.0027467442 -0.0006295274 -0.0014107294 0.0019229077 -0.0013081547 0.0008989666 0.0022626785 -0.0127265272 0.0017118550 0.0018744832 0.0006500176 -0.0016979887 -0.0020898788 0.0023126139 0.0010377614 -0.0027782811 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0226776177 0.0008539981 0.0027169863 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State 0.0517163642 0.0018379397 0.0545571728 0.0253712545 0.0017341098 -0.0344966230 -0.0543117555 0.0015396842 -0.0596485109 -0.0350257806 -0.0031286325 0.0398920309 -0.0092311525 -0.0027694040 0.0024835627 -0.0097342321 0.0000995558 0.0028270451 -0.0021576324 0.0003839250 0.0010754366 -0.0026722739 -0.0010455534 0.0010226696 0.0084993736 -0.0016064634 0.0013370465 0.0031957355 -0.0005886334 -0.0041973798 0.0057746275 0.0011996198 0.0045906420 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0185754716 0.0023438522 -0.0094430926 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.0481369984 0.0075029415 -0.0599622396 -0.0155681553 -0.0030635228 -0.0187046998 -0.0537816248 -0.0096984782 0.0582326423 0.0109353593 0.0015419663 0.0223579460 0.0066105048 -0.0012982338 -0.0002981678 0.0068308110 0.0029347173 0.0000803009 -0.0027871598 -0.0010268044 0.0029983443 -0.0039804286 -0.0001465869 0.0032853480 -0.0042271536 0.0001053916 0.0032115297 0.0038457531 -0.0022866221 -0.0062872586 0.0080872414 0.0022373812 0.0018123610 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0041021460 0.0031978504 -0.0067261063 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos=-0.610 and it is: 2.227 rad or :127.62 degrees. The length**2 of DerCp is:0.0346 and GrDif is:0.0328 But the length of DerCp is:0.1860 and GrDif is:0.1812 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1860) and UGrDif(L=0.1812) is 127.62 degs Angle of Force (L=0.1181) and UGrDif(L=0.1812) is 47.08 degs Angle of Force (L=0.1181) and DerCp (L=0.1860) is 81.34 degs Projected Gradient of iVec State. -0.0027237499 -0.0015375343 -0.0030063806 -0.0064450691 -0.0039164669 0.0024688481 -0.0044051827 0.0021334100 -0.0035958858 0.0011681355 0.0013682129 0.0051816190 -0.0002279434 -0.0002901929 -0.0000230122 0.0004108826 0.0001785322 -0.0000639900 -0.0002196133 0.0000593428 0.0001863409 -0.0007514160 -0.0000257598 0.0001371357 0.0004498846 -0.0022189582 0.0033692568 -0.0002995915 -0.0016848570 -0.0027428529 0.0050338006 0.0016534607 0.0048318706 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0080098626 0.0042808106 -0.0067429496 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00257 MAX= 0.00801 Cartesian Forces: Max 0.059962240 RMS 0.016072123 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 29.4173582404 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.424418278840 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.792924066 RMS 0.172031670 ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.424418278840 ONIOM: gridpoint 2 method: high system: model energy: -155.939846676411 ONIOM: gridpoint 3 method: low system: real energy: 0.429488377711 ONIOM: extrapolated energy = -155.934776577540 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1845) and UGrDif(L=0.1814) is 126.98 degs Angle of Force (L=0.1213) and UGrDif(L=0.1814) is 43.83 degs Angle of Force (L=0.1213) and DerCp (L=0.1845) is 83.16 degs Conical Intersection: SCoef= 0.00823658 EDif= -0.00074686 (' Scaled Projected Gradient of iVec State. ') -0.0002972245 -0.0001055276 -0.0006589631 -0.0003472623 -0.0003633257 -0.0004540549 0.0000328938 0.0000076583 0.0013099216 0.0006099965 -0.0003659463 -0.0000609784 0.0002211320 -0.0000067010 0.0001074241 -0.0000152570 0.0000629262 0.0000202777 -0.0002656114 0.0000377529 0.0001643996 -0.0002750371 0.0000452012 -0.0000030189 -0.0000021686 0.0000529956 -0.0001196937 0.0000353591 0.0000852589 -0.0000865898 0.0002373915 0.0006358022 0.0000569549 -0.0000410204 0.0000834554 -0.0003908693 -0.0003748126 -0.0001016210 0.0001089061 0.0003028595 -0.0003500927 0.0000067184 0.0000505916 0.0004615340 -0.0003775886 0.0002077292 0.0000444858 0.0003610637 0.0003137551 -0.0001678799 -0.0001730700 -0.0003933144 -0.0000559763 0.0001891604 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297225 0.000105528 0.000658963 2 6 0.000347262 0.000363326 0.000454055 3 6 -0.000032894 -0.000007658 -0.001309922 4 6 -0.000609997 0.000365946 0.000060978 5 1 -0.000221132 0.000006701 -0.000107424 6 1 0.000015257 -0.000062926 -0.000020278 7 1 0.000265611 -0.000037753 -0.000164400 8 1 0.000275037 -0.000045201 0.000003019 9 1 0.000002169 -0.000052996 0.000119694 10 1 -0.000035359 -0.000085259 0.000086590 11 6 -0.000237392 -0.000635802 -0.000056955 12 1 0.000041020 -0.000083455 0.000390869 13 1 0.000374813 0.000101621 -0.000108906 14 1 -0.000302860 0.000350093 -0.000006718 15 6 -0.000050592 -0.000461534 0.000377589 16 1 -0.000207729 -0.000044486 -0.000361064 17 1 -0.000313755 0.000167880 0.000173070 18 1 0.000393314 0.000055976 -0.000189160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309922 RMS 0.000315650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000938826 RMS 0.000247334 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 Eigenvalues --- 0.00303 0.00571 0.00738 0.01235 0.01395 Eigenvalues --- 0.01716 0.01817 0.02102 0.02321 0.02925 Eigenvalues --- 0.02963 0.04831 0.06133 0.07128 0.07180 Eigenvalues --- 0.07329 0.07833 0.12235 0.13059 0.13958 Eigenvalues --- 0.15206 0.15341 0.15500 0.15987 0.16000 Eigenvalues --- 0.16013 0.16103 0.16288 0.19662 0.20880 Eigenvalues --- 0.21712 0.26857 0.28477 0.31875 0.33221 Eigenvalues --- 0.33351 0.35131 0.35419 0.36230 0.37017 Eigenvalues --- 0.37170 0.37229 0.37230 0.37233 0.37756 Eigenvalues --- 0.38708 0.40971 0.667181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 68.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00626642 RMS(Int)= 0.00002159 Iteration 2 RMS(Cart)= 0.00001880 RMS(Int)= 0.00000914 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73166 -0.00013 0.00000 -0.00136 -0.00136 2.73030 R2 4.11242 0.00094 0.00000 0.00203 0.00202 4.11444 R3 4.12197 -0.00044 0.00000 -0.00403 -0.00403 4.11794 R4 2.02736 -0.00015 0.00000 -0.00012 -0.00012 2.02724 R5 2.02751 0.00009 0.00000 0.00008 0.00008 2.02759 R6 5.11859 -0.00039 0.00000 -0.00473 -0.00473 5.11387 R7 4.21151 -0.00026 0.00000 -0.00081 -0.00080 4.21072 R8 2.02863 0.00033 0.00000 0.00006 0.00006 2.02870 R9 2.02989 0.00006 0.00000 -0.00051 -0.00050 2.02939 R10 4.67611 0.00017 0.00000 0.00030 0.00030 4.67641 R11 5.70557 -0.00020 0.00000 -0.00865 -0.00865 5.69692 R12 2.75278 0.00047 0.00000 -0.00007 -0.00008 2.75271 R13 5.18864 -0.00044 0.00000 -0.01264 -0.01265 5.17598 R14 5.32095 -0.00033 0.00000 -0.01029 -0.01031 5.31064 R15 2.02916 -0.00008 0.00000 -0.00003 -0.00003 2.02914 R16 2.83432 -0.00009 0.00000 -0.00055 -0.00055 2.83377 R17 4.70112 0.00026 0.00000 -0.00161 -0.00161 4.69951 R18 4.65102 -0.00011 0.00000 -0.00390 -0.00389 4.64713 R19 2.03458 0.00034 0.00000 0.00042 0.00042 2.03500 R20 2.82224 -0.00010 0.00000 -0.00050 -0.00049 2.82175 R21 5.50263 -0.00013 0.00000 -0.00965 -0.00965 5.49298 R22 5.60651 0.00001 0.00000 -0.01761 -0.01760 5.58891 R23 2.09598 0.00040 0.00000 0.00117 0.00117 2.09715 R24 2.09615 0.00040 0.00000 0.00115 0.00115 2.09730 R25 2.09562 0.00046 0.00000 0.00141 0.00141 2.09703 R26 2.09664 0.00042 0.00000 0.00120 0.00120 2.09784 R27 2.09615 0.00040 0.00000 0.00104 0.00104 2.09719 R28 2.09617 0.00042 0.00000 0.00119 0.00119 2.09736 A1 2.07603 -0.00018 0.00000 -0.00069 -0.00069 2.07534 A2 2.08223 -0.00006 0.00000 -0.00038 -0.00037 2.08186 A3 1.98935 0.00013 0.00000 0.00103 0.00103 1.99037 A4 2.08403 0.00016 0.00000 0.00238 0.00234 2.08637 A5 2.08151 -0.00004 0.00000 0.00131 0.00128 2.08278 A6 2.04939 -0.00011 0.00000 0.00195 0.00191 2.05130 A7 2.00450 -0.00020 0.00000 -0.00041 -0.00042 2.00408 A8 2.12832 0.00037 0.00000 0.00161 0.00161 2.12993 A9 1.98836 -0.00006 0.00000 0.00128 0.00127 1.98963 A10 2.01077 -0.00017 0.00000 0.00009 0.00009 2.01086 A11 2.13348 0.00065 0.00000 0.00193 0.00193 2.13541 A12 2.02576 -0.00043 0.00000 -0.00037 -0.00037 2.02539 A13 1.91156 -0.00006 0.00000 -0.00028 -0.00028 1.91129 A14 1.91530 0.00005 0.00000 0.00027 0.00027 1.91557 A15 1.92770 0.00005 0.00000 -0.00010 -0.00010 1.92760 A16 1.90302 -0.00002 0.00000 -0.00009 -0.00009 1.90293 A17 1.89532 -0.00002 0.00000 -0.00019 -0.00019 1.89513 A18 1.91065 0.00000 0.00000 0.00038 0.00038 1.91103 A19 1.91690 -0.00001 0.00000 -0.00007 -0.00007 1.91683 A20 1.92761 -0.00001 0.00000 -0.00070 -0.00070 1.92690 A21 1.91367 0.00012 0.00000 0.00073 0.00073 1.91440 A22 1.89733 -0.00004 0.00000 -0.00058 -0.00058 1.89675 A23 1.89975 -0.00007 0.00000 -0.00032 -0.00032 1.89943 A24 1.90826 0.00001 0.00000 0.00095 0.00095 1.90921 D1 -2.68030 0.00009 0.00000 -0.00476 -0.00476 -2.68506 D2 0.06307 0.00010 0.00000 0.01141 0.01141 0.07448 D3 -0.10657 -0.00008 0.00000 -0.00451 -0.00451 -0.11108 D4 2.63680 -0.00007 0.00000 0.01166 0.01166 2.64847 D5 0.03947 0.00019 0.00000 0.00436 0.00436 0.04383 D6 2.66773 0.00016 0.00000 0.00768 0.00768 2.67541 D7 -2.48476 0.00004 0.00000 -0.00024 -0.00024 -2.48500 D8 0.14350 0.00000 0.00000 0.00308 0.00308 0.14658 D9 -3.08272 0.00011 0.00000 0.00378 0.00378 -3.07894 D10 -0.99025 0.00005 0.00000 0.00257 0.00257 -0.98768 D11 1.11370 0.00014 0.00000 0.00377 0.00377 1.11747 D12 0.67106 0.00000 0.00000 -0.00023 -0.00024 0.67082 D13 2.76353 -0.00005 0.00000 -0.00145 -0.00145 2.76208 D14 -1.41570 0.00003 0.00000 -0.00025 -0.00025 -1.41595 D15 3.00974 -0.00003 0.00000 -0.00469 -0.00469 3.00506 D16 -1.18495 -0.00006 0.00000 -0.00480 -0.00480 -1.18974 D17 0.92308 0.00000 0.00000 -0.00421 -0.00421 0.91888 D18 -0.64925 0.00001 0.00000 -0.00121 -0.00121 -0.65046 D19 1.43924 -0.00002 0.00000 -0.00132 -0.00132 1.43792 D20 -2.73591 0.00004 0.00000 -0.00073 -0.00073 -2.73665 Item Value Threshold Converged? Maximum Force 0.000939 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.016812 0.001800 NO RMS Displacement 0.006266 0.001200 NO Predicted change in Energy=-1.378356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061002 0.162009 -0.094573 0.661017 2 6 10061002 -0.339016 -0.090815 -0.694138 3 6 10061002 1.879924 0.109551 -0.660950 4 6 10061002 2.328160 0.134106 0.724822 5 1 10011000 -0.012640 0.763404 1.280864 6 1 10011000 0.209843 -1.020935 1.200268 7 1 10011000 -0.559649 -1.022624 -1.179464 8 1 10011000 -0.814051 0.792953 -1.076983 9 1 10011000 1.974524 -0.842429 -1.148570 10 1 10011000 2.741669 -0.790857 1.089677 11 6 10061003 2.826360 1.379195 1.381486 12 1 10011000 2.976037 1.192256 2.465102 13 1 10011000 3.794059 1.680401 0.929170 14 1 10011000 2.090326 2.201142 1.262782 15 6 10061003 2.059427 1.283964 -1.575960 16 1 10011000 1.589830 1.070608 -2.558990 17 1 10011000 1.582884 2.187988 -1.143211 18 1 10011000 3.141664 1.475893 -1.730077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444813 0.000000 3 C 2.177268 2.228216 0.000000 4 C 2.179122 3.029499 1.456669 0.000000 5 H 1.072771 2.176429 2.789259 2.486874 0.000000 6 H 1.072953 2.180629 2.744322 2.459153 1.799961 7 H 2.183904 1.073540 2.739013 3.647433 3.089066 8 H 2.181980 1.073906 2.810271 3.681585 2.490497 9 H 2.668165 2.474652 1.073773 2.142026 3.525574 10 H 2.706143 3.628041 2.148962 1.076878 3.168359 11 C 3.128871 4.060634 2.584431 1.493203 2.906759 12 H 3.581816 4.755696 3.485099 2.137287 3.243227 13 H 4.051447 4.780653 2.942781 2.140478 3.931352 14 H 3.057913 3.870956 2.849521 2.149093 2.547525 15 C 3.241083 2.901750 1.499569 2.586114 3.567336 16 H 3.710089 2.923529 2.147170 3.493650 4.172142 17 H 3.237933 3.014682 2.154230 2.874616 3.232844 18 H 4.130621 3.955107 2.145206 2.913539 4.418488 6 7 8 9 10 6 H 0.000000 7 H 2.501049 0.000000 8 H 3.086166 1.836176 0.000000 9 H 2.943298 2.540759 3.233535 0.000000 10 H 2.544663 4.012657 4.454887 2.366627 0.000000 11 C 3.555225 4.877730 4.431743 3.473099 2.191220 12 H 3.761628 5.539821 5.202939 4.266332 2.424759 13 H 4.496367 5.541430 5.103615 3.740639 2.690800 14 H 3.731207 4.835245 3.986590 3.884759 3.066964 15 C 4.054745 3.512422 2.957523 2.170580 3.446151 16 H 4.517846 3.302267 2.837619 2.407693 4.254945 17 H 4.204084 3.860025 2.774131 3.055624 3.898986 18 H 4.839074 4.499497 4.067015 2.659884 3.639940 11 12 13 14 15 11 C 0.000000 12 H 1.109762 0.000000 13 H 1.109845 1.807355 0.000000 14 H 1.109701 1.802195 1.812505 0.000000 15 C 3.056753 4.144727 3.072748 2.983391 0.000000 16 H 4.141447 5.213239 4.171059 4.016783 1.110131 17 H 2.928221 3.994030 3.072735 2.458958 1.109786 18 H 3.128992 4.208016 2.745730 3.253997 1.109876 16 17 18 16 H 0.000000 17 H 1.803612 0.000000 18 H 1.805420 1.811432 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3108341 2.8392152 2.0378107 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 18 basis functions, 18 primitive gaussians, 18 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 58.8394002065 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.430649357407 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.797833011 RMS 0.172917968 ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.7775738932 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.467D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000002 CU -0.000013 UV -0.000004 TOTAL -155.940352 ITN= 1 MaxIt=128 E= -155.9403336529 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9403695269 DE=-3.59D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9403789997 DE=-9.47D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9403770975 DE= 1.90D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9403771940 DE=-9.66D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9403769213 DE= 2.73D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9403769305 DE=-9.20D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.186044D+01 2 0.794086D-03 0.100030D+01 3 0.375394D-01 0.472778D-01 0.999934D+00 4 -0.243961D+00 0.126320D-02 0.150705D-01 0.139330D+00 Density Matrix for State 1 1 2 3 4 1 0.190650D+01 2 -0.793409D-03 0.178116D+01 3 -0.375357D-01 -0.472634D-01 0.113520D+00 4 0.243962D+00 -0.125247D-02 -0.150693D-01 0.198821D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188347D+01 2 0.338687D-06 0.139073D+01 3 0.183203D-05 0.717065D-05 0.556727D+00 4 0.375543D-06 0.536563D-05 0.598168D-06 0.169075D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0001434 Derivative Coupling 0.0905793431 0.0065263640 0.0752675971 0.0455663722 0.0086200464 -0.0590998448 -0.0832634492 -0.0028006976 -0.0720066227 -0.0522682354 -0.0066523770 0.0548973242 -0.0122043440 -0.0039334212 0.0036995690 -0.0138472478 0.0003353893 0.0043105102 -0.0034434910 0.0002586933 0.0018775412 -0.0033932615 -0.0015089109 0.0018474709 0.0110043388 0.0012842915 -0.0030393324 0.0060004146 0.0015302557 -0.0028085740 0.0016512306 -0.0005634836 -0.0009064657 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0136183296 -0.0030961500 -0.0040391731 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference 0.0518851258 0.0099357503 -0.0729947323 -0.0146077134 0.0002643445 -0.0199217056 -0.0510689591 -0.0134355016 0.0785825831 0.0159186581 0.0006590274 0.0155915034 0.0091809743 -0.0008150929 -0.0006758734 0.0085620709 0.0032033051 -0.0001907867 -0.0026759180 -0.0013182027 0.0031234933 -0.0034035823 0.0000031792 0.0034895191 -0.0063313934 0.0026068464 0.0000762301 0.0043776306 -0.0008347641 -0.0039334470 0.0034530610 0.0007448652 -0.0034916994 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0152899544 -0.0010137569 0.0003449155 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State 0.0237802394 -0.0002223404 0.0336964685 0.0119290172 -0.0005658657 -0.0159967898 -0.0281621079 0.0026699846 -0.0403608725 -0.0200702015 -0.0008394489 0.0231443941 -0.0059324922 -0.0016209501 0.0013073298 -0.0056054496 -0.0001804071 0.0015100500 -0.0009388957 0.0002137365 0.0003009582 -0.0013418390 -0.0005888137 0.0003764377 0.0051953342 -0.0021190456 0.0023057360 0.0013639590 -0.0011584647 -0.0031668050 0.0050359256 0.0012111285 0.0050922802 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0147465107 0.0032004866 -0.0082091872 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.0756653651 0.0097134099 -0.0392982638 -0.0026786962 -0.0003015213 -0.0359184954 -0.0792310670 -0.0107655169 0.0382217106 -0.0041515434 -0.0001804215 0.0387358975 0.0032484820 -0.0024360430 0.0006314564 0.0029566213 0.0030228981 0.0013192632 -0.0036148138 -0.0011044662 0.0034244516 -0.0047454213 -0.0005856345 0.0038659568 -0.0011360592 0.0004878008 0.0023819660 0.0057415895 -0.0019932288 -0.0071002521 0.0084889866 0.0019559937 0.0016005808 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0005434437 0.0021867298 -0.0078642717 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos=-0.074 and it is: 1.645 rad or : 94.26 degrees. The length**2 of DerCp is:0.0383 and GrDif is:0.0187 But the length of DerCp is:0.1957 and GrDif is:0.1369 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1957) and UGrDif(L=0.1369) is 94.26 degs Angle of Force (L=0.1355) and UGrDif(L=0.1369) is 32.87 degs Angle of Force (L=0.1355) and DerCp (L=0.1957) is 62.57 degs Projected Gradient of iVec State. -0.0024972975 -0.0013119469 -0.0031970560 -0.0065694809 -0.0036726640 0.0029551385 -0.0044445809 0.0019481088 -0.0039309431 0.0010404200 0.0016700959 0.0051622559 -0.0002946540 -0.0002933489 -0.0001284185 0.0005507859 0.0001128112 -0.0000854107 -0.0000311489 -0.0000514851 0.0000218772 -0.0005467650 -0.0000385655 0.0001557834 0.0003643266 -0.0022489540 0.0034231322 -0.0002548193 -0.0018243378 -0.0026535042 0.0048820516 0.0015130581 0.0049697565 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0078011625 0.0041972281 -0.0066926110 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00257 MAX= 0.00780 Cartesian Forces: Max 0.079231067 RMS 0.018445971 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 29.4273568352 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.425552093435 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.795751916 RMS 0.172427384 ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.425552093435 ONIOM: gridpoint 2 method: high system: model energy: -155.940376923552 ONIOM: gridpoint 3 method: low system: real energy: 0.430649357407 ONIOM: extrapolated energy = -155.935279659580 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1941) and UGrDif(L=0.1382) is 94.14 degs Angle of Force (L=0.1366) and UGrDif(L=0.1382) is 29.25 degs Angle of Force (L=0.1366) and DerCp (L=0.1941) is 64.89 degs Conical Intersection: SCoef= 0.00207560 EDif= -0.00014340 (' Scaled Projected Gradient of iVec State. ') 0.0000674392 0.0001181136 -0.0000836614 -0.0001108023 -0.0000442961 -0.0001690673 -0.0000714041 -0.0000153904 0.0001821268 0.0001180346 -0.0000107461 0.0000958433 0.0000684201 -0.0000121341 0.0000221384 0.0000185601 -0.0000207767 0.0000183950 -0.0000787259 -0.0000640268 -0.0000089148 -0.0000324940 0.0000331725 -0.0000050796 -0.0000223441 -0.0000191322 -0.0000492491 0.0000757163 -0.0000373910 0.0000217292 0.0000442805 0.0000699868 0.0000803878 -0.0000105316 0.0000118062 -0.0000550453 -0.0000435762 -0.0000053992 0.0000303994 -0.0000089112 -0.0000665145 -0.0000086593 -0.0000608852 0.0000339106 -0.0001097468 0.0000329791 0.0000045807 0.0000517944 0.0000734015 0.0000170746 -0.0000341625 -0.0000591567 0.0000071623 0.0000207718 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067439 -0.000118114 0.000083661 2 6 0.000110802 0.000044296 0.000169067 3 6 0.000071404 0.000015390 -0.000182127 4 6 -0.000118035 0.000010746 -0.000095843 5 1 -0.000068420 0.000012134 -0.000022138 6 1 -0.000018560 0.000020777 -0.000018395 7 1 0.000078726 0.000064027 0.000008915 8 1 0.000032494 -0.000033172 0.000005080 9 1 0.000022344 0.000019132 0.000049249 10 1 -0.000075716 0.000037391 -0.000021729 11 6 -0.000044281 -0.000069987 -0.000080388 12 1 0.000010532 -0.000011806 0.000055045 13 1 0.000043576 0.000005399 -0.000030399 14 1 0.000008911 0.000066514 0.000008659 15 6 0.000060885 -0.000033911 0.000109747 16 1 -0.000032979 -0.000004581 -0.000051794 17 1 -0.000073402 -0.000017075 0.000034162 18 1 0.000059157 -0.000007162 -0.000020772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182127 RMS 0.000063172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000231880 RMS 0.000054857 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 Eigenvalues --- 0.00306 0.00554 0.00836 0.01274 0.01404 Eigenvalues --- 0.01721 0.01818 0.02120 0.02303 0.02915 Eigenvalues --- 0.02947 0.04802 0.06079 0.07127 0.07170 Eigenvalues --- 0.07314 0.07865 0.12180 0.12935 0.13976 Eigenvalues --- 0.15199 0.15368 0.15432 0.15991 0.16001 Eigenvalues --- 0.16019 0.16122 0.16311 0.19282 0.20372 Eigenvalues --- 0.21650 0.26854 0.28519 0.32093 0.33057 Eigenvalues --- 0.33858 0.35187 0.35554 0.35940 0.37113 Eigenvalues --- 0.37229 0.37229 0.37231 0.37253 0.37841 Eigenvalues --- 0.40275 0.42962 0.671921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 58.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109164 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73030 -0.00015 0.00000 -0.00061 -0.00061 2.72970 R2 4.11444 0.00023 0.00000 0.00137 0.00137 4.11581 R3 4.11794 -0.00006 0.00000 -0.00071 -0.00071 4.11723 R4 2.02724 -0.00001 0.00000 0.00006 0.00006 2.02730 R5 2.02759 -0.00005 0.00000 -0.00010 -0.00010 2.02748 R6 5.11387 -0.00013 0.00000 -0.00208 -0.00208 5.11179 R7 4.21072 -0.00004 0.00000 -0.00041 -0.00041 4.21031 R8 2.02870 -0.00001 0.00000 -0.00016 -0.00016 2.02854 R9 2.02939 0.00001 0.00000 -0.00014 -0.00014 2.02925 R10 4.67641 0.00003 0.00000 0.00036 0.00036 4.67677 R11 5.69692 -0.00004 0.00000 -0.00243 -0.00243 5.69449 R12 2.75271 -0.00015 0.00000 -0.00061 -0.00061 2.75210 R13 5.17598 -0.00011 0.00000 -0.00351 -0.00351 5.17248 R14 5.31064 -0.00010 0.00000 -0.00085 -0.00085 5.30979 R15 2.02914 -0.00005 0.00000 -0.00014 -0.00014 2.02900 R16 2.83377 -0.00008 0.00000 -0.00033 -0.00033 2.83345 R17 4.69951 0.00004 0.00000 -0.00059 -0.00059 4.69892 R18 4.64713 0.00005 0.00000 -0.00022 -0.00022 4.64691 R19 2.03500 0.00002 0.00000 -0.00013 -0.00013 2.03487 R20 2.82175 -0.00004 0.00000 -0.00028 -0.00028 2.82147 R21 5.49298 0.00002 0.00000 0.00095 0.00095 5.49393 R22 5.58891 0.00006 0.00000 -0.00112 -0.00112 5.58779 R23 2.09715 0.00006 0.00000 0.00023 0.00023 2.09738 R24 2.09730 0.00005 0.00000 0.00022 0.00022 2.09752 R25 2.09703 0.00004 0.00000 0.00024 0.00024 2.09728 R26 2.09784 0.00006 0.00000 0.00024 0.00024 2.09808 R27 2.09719 0.00004 0.00000 0.00017 0.00017 2.09736 R28 2.09736 0.00006 0.00000 0.00024 0.00024 2.09760 A1 2.07534 -0.00004 0.00000 -0.00021 -0.00021 2.07514 A2 2.08186 0.00003 0.00000 0.00017 0.00017 2.08203 A3 1.99037 0.00002 0.00000 0.00034 0.00034 1.99071 A4 2.08637 0.00002 0.00000 0.00027 0.00027 2.08664 A5 2.08278 0.00001 0.00000 0.00024 0.00023 2.08302 A6 2.05130 -0.00003 0.00000 0.00017 0.00017 2.05147 A7 2.00408 -0.00001 0.00000 -0.00004 -0.00004 2.00404 A8 2.12993 -0.00004 0.00000 -0.00012 -0.00012 2.12981 A9 1.98963 0.00006 0.00000 0.00054 0.00054 1.99017 A10 2.01086 0.00004 0.00000 -0.00018 -0.00018 2.01068 A11 2.13541 -0.00005 0.00000 -0.00018 -0.00018 2.13522 A12 2.02539 -0.00001 0.00000 0.00002 0.00002 2.02541 A13 1.91129 -0.00001 0.00000 -0.00003 -0.00003 1.91125 A14 1.91557 -0.00004 0.00000 -0.00020 -0.00020 1.91537 A15 1.92760 0.00008 0.00000 0.00023 0.00023 1.92782 A16 1.90293 0.00000 0.00000 0.00000 0.00000 1.90294 A17 1.89513 -0.00002 0.00000 -0.00001 -0.00001 1.89512 A18 1.91103 -0.00003 0.00000 0.00001 0.00001 1.91104 A19 1.91683 0.00001 0.00000 -0.00004 -0.00004 1.91679 A20 1.92690 -0.00004 0.00000 -0.00028 -0.00028 1.92663 A21 1.91440 0.00000 0.00000 0.00010 0.00010 1.91450 A22 1.89675 0.00000 0.00000 -0.00017 -0.00017 1.89657 A23 1.89943 0.00000 0.00000 0.00001 0.00001 1.89944 A24 1.90921 0.00003 0.00000 0.00038 0.00038 1.90959 D1 -2.68506 0.00000 0.00000 -0.00171 -0.00171 -2.68677 D2 0.07448 0.00000 0.00000 0.00029 0.00029 0.07477 D3 -0.11108 0.00002 0.00000 -0.00102 -0.00102 -0.11210 D4 2.64847 0.00002 0.00000 0.00099 0.00099 2.64945 D5 0.04383 0.00003 0.00000 0.00024 0.00024 0.04407 D6 2.67541 -0.00002 0.00000 -0.00048 -0.00048 2.67493 D7 -2.48500 0.00000 0.00000 -0.00060 -0.00060 -2.48560 D8 0.14658 -0.00005 0.00000 -0.00132 -0.00132 0.14526 D9 -3.07894 0.00001 0.00000 0.00055 0.00055 -3.07839 D10 -0.98768 -0.00001 0.00000 0.00013 0.00013 -0.98755 D11 1.11747 0.00001 0.00000 0.00049 0.00049 1.11796 D12 0.67082 0.00001 0.00000 -0.00010 -0.00010 0.67072 D13 2.76208 -0.00001 0.00000 -0.00052 -0.00052 2.76156 D14 -1.41595 0.00000 0.00000 -0.00015 -0.00015 -1.41611 D15 3.00506 0.00003 0.00000 0.00162 0.00162 3.00668 D16 -1.18974 0.00001 0.00000 0.00148 0.00148 -1.18826 D17 0.91888 0.00001 0.00000 0.00151 0.00151 0.92039 D18 -0.65046 -0.00001 0.00000 0.00084 0.00084 -0.64962 D19 1.43792 -0.00003 0.00000 0.00071 0.00071 1.43863 D20 -2.73665 -0.00003 0.00000 0.00073 0.00073 -2.73591 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.003283 0.001800 NO RMS Displacement 0.001091 0.001200 YES Predicted change in Energy=-8.466198D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061002 0.161650 -0.095243 0.661525 2 6 10061002 -0.338764 -0.090101 -0.693509 3 6 10061002 1.880049 0.109386 -0.660929 4 6 10061002 2.327341 0.134356 0.724804 5 1 10011000 -0.013222 0.762279 1.281993 6 1 10011000 0.209826 -1.022098 1.199789 7 1 10011000 -0.557911 -1.021256 -1.180575 8 1 10011000 -0.813300 0.794020 -1.075955 9 1 10011000 1.974616 -0.842784 -1.148020 10 1 10011000 2.740443 -0.790557 1.090037 11 6 10061003 2.826063 1.379425 1.380773 12 1 10011000 2.976567 1.192641 2.464426 13 1 10011000 3.793589 1.680266 0.927567 14 1 10011000 2.090099 2.201671 1.262486 15 6 10061003 2.059648 1.283681 -1.575786 16 1 10011000 1.590212 1.070232 -2.559016 17 1 10011000 1.582454 2.187482 -1.143054 18 1 10011000 3.142003 1.475829 -1.729710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444493 0.000000 3 C 2.177993 2.228000 0.000000 4 C 2.178747 3.028218 1.456348 0.000000 5 H 1.072802 2.176038 2.790285 2.486560 0.000000 6 H 1.072898 2.180401 2.744480 2.459038 1.800142 7 H 2.183713 1.073456 2.737157 3.645626 3.089001 8 H 2.181778 1.073834 2.809822 3.679880 2.490191 9 H 2.668355 2.474841 1.073698 2.141655 3.526003 10 H 2.705043 3.626733 2.148502 1.076807 3.167147 11 C 3.129067 4.059345 2.583891 1.493056 2.907261 12 H 3.582298 4.754934 3.484773 2.137229 3.243794 13 H 4.051444 4.778957 2.941535 2.140289 3.931937 14 H 3.058739 3.870079 2.849791 2.149228 2.548762 15 C 3.241819 2.901391 1.499396 2.585598 3.568690 16 H 3.710931 2.923600 2.147083 3.493236 4.173630 17 H 3.238213 3.013395 2.153948 2.873861 3.233920 18 H 4.131437 3.954944 2.145224 2.913393 4.419836 6 7 8 9 10 6 H 0.000000 7 H 2.501110 0.000000 8 H 3.086111 1.836136 0.000000 9 H 2.942591 2.539016 3.233697 0.000000 10 H 2.543557 4.010990 4.453257 2.366035 0.000000 11 C 3.555948 4.875967 4.429805 3.472459 2.191046 12 H 3.762876 5.538945 5.201566 4.265751 2.424413 13 H 4.496692 5.538776 5.101271 3.739320 2.690815 14 H 3.732566 4.834022 3.984911 3.884918 3.066940 15 C 4.054907 3.510063 2.956929 2.170730 3.445658 16 H 4.517956 3.299827 2.837716 2.407968 4.254546 17 H 4.204096 3.857275 2.772341 3.055540 3.898250 18 H 4.839345 4.497371 4.066532 2.660286 3.639881 11 12 13 14 15 11 C 0.000000 12 H 1.109884 0.000000 13 H 1.109959 1.807551 0.000000 14 H 1.109830 1.802394 1.812709 0.000000 15 C 3.055781 4.143952 3.070929 2.983190 0.000000 16 H 4.140636 5.212671 4.169326 4.016706 1.110258 17 H 2.927324 3.993391 3.071459 2.458563 1.109877 18 H 3.127973 4.206940 2.743626 3.253704 1.110002 16 17 18 16 H 0.000000 17 H 1.803678 0.000000 18 H 1.805633 1.811852 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3105737 2.8405663 2.0384052 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 18 basis functions, 18 primitive gaussians, 18 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 58.8442893201 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.430509280323 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.797210587 RMS 0.172788413 ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.7918156975 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.450D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU -0.000001 UV 0.000000 TOTAL -155.940480 ITN= 1 MaxIt=128 E= -155.9404790810 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9404945666 DE=-1.55D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9404948424 DE=-2.76D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9404956747 DE=-8.32D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9404958059 DE=-1.31D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9404959032 DE=-9.73D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9404959207 DE=-1.75D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9404959277 DE=-6.92D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.190682D+01 2 0.647687D-02 0.176732D+01 3 -0.365488D-01 0.366649D+00 0.128767D+00 4 0.232135D+00 0.133027D-01 -0.143987D-01 0.197094D+00 Density Matrix for State 1 1 2 3 4 1 0.186034D+01 2 -0.647650D-02 0.101464D+01 3 0.365494D-01 -0.366648D+00 0.984815D+00 4 -0.232136D+00 -0.133012D-01 0.143987D-01 0.140206D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188358D+01 2 0.183915D-06 0.139098D+01 3 0.284278D-06 0.313549D-06 0.556791D+00 4 -0.476028D-06 0.761118D-06 -0.101427D-08 0.168650D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0000929 Derivative Coupling 0.0942383736 0.0077289775 0.0606379178 0.0412309540 0.0082890396 -0.0594165480 -0.0871204896 -0.0046916927 -0.0566661815 -0.0474533823 -0.0062569415 0.0547459807 -0.0102298326 -0.0038794385 0.0034149023 -0.0118878184 0.0007972266 0.0040741239 -0.0037067181 0.0000376401 0.0022722875 -0.0037513331 -0.0014398332 0.0022852493 0.0095214763 0.0016159803 -0.0028827281 0.0064022674 0.0013308221 -0.0032803034 0.0021036705 -0.0004266722 -0.0013938835 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0106528324 -0.0031051081 -0.0037908169 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference 0.0059249320 -0.0054722473 0.1152931293 0.0416878344 0.0050073715 -0.0171007487 -0.0022191397 0.0110890527 -0.1186295863 -0.0470135799 -0.0047041820 0.0186358166 -0.0161986415 -0.0016298804 0.0029005260 -0.0165622390 -0.0028500766 0.0027920661 0.0004294431 0.0014166882 -0.0018214869 0.0011704858 -0.0009194957 -0.0021989510 0.0127285317 -0.0016995347 -0.0019137172 -0.0005100157 0.0017347319 0.0020371994 -0.0022958483 -0.0010502833 0.0027815886 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0228582370 -0.0009221443 -0.0027758358 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State 0.0466233669 0.0073673910 -0.0605221418 -0.0162223713 -0.0028862247 -0.0171982947 -0.0524182822 -0.0096093359 0.0582390786 0.0113344455 0.0018893786 0.0214734411 0.0067609959 -0.0011663863 -0.0005037812 0.0069590084 0.0028652295 -0.0000142320 -0.0024273353 -0.0011134674 0.0027764923 -0.0035877968 -0.0001622472 0.0032260626 -0.0043250750 0.0000611211 0.0033688039 0.0037606267 -0.0024103955 -0.0061861122 0.0078839087 0.0020437313 0.0018973119 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0043414914 0.0031212054 -0.0065566285 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.0525482989 0.0018951436 0.0547709875 0.0254654631 0.0021211468 -0.0342990435 -0.0546374218 0.0014797168 -0.0603905077 -0.0356791344 -0.0028148034 0.0401092576 -0.0094376456 -0.0027962667 0.0023967448 -0.0096032307 0.0000151529 0.0027778341 -0.0019978922 0.0003032208 0.0009550054 -0.0024173110 -0.0010817428 0.0010271116 0.0084034567 -0.0016384135 0.0014550867 0.0032506109 -0.0006756636 -0.0041489128 0.0055880604 0.0009934480 0.0046789006 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0185167457 0.0021990612 -0.0093324644 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos= 0.621 and it is: 0.900 rad or : 51.59 degrees. The length**2 of DerCp is:0.0347 and GrDif is:0.0335 But the length of DerCp is:0.1862 and GrDif is:0.1830 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1862) and UGrDif(L=0.1830) is 51.59 degs Angle of Force (L=0.1339) and UGrDif(L=0.1830) is 39.59 degs Angle of Force (L=0.1339) and DerCp (L=0.1862) is 15.00 degs Projected Gradient of iVec State. -0.0024314939 -0.0014038505 -0.0032490724 -0.0065299839 -0.0036259882 0.0030799102 -0.0044720860 0.0019046632 -0.0039592093 0.0009488185 0.0017111496 0.0050837332 -0.0003099213 -0.0002514469 -0.0001410758 0.0005444612 0.0001391094 -0.0001141363 0.0000300909 -0.0000060059 0.0000283105 -0.0005143840 -0.0000733523 0.0001696880 0.0003847743 -0.0022153621 0.0034887928 -0.0002992001 -0.0017874329 -0.0026908158 0.0048539344 0.0014502511 0.0049093323 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0077949900 0.0041582653 -0.0066054574 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00256 MAX= 0.00779 Cartesian Forces: Max 0.060390508 RMS 0.018220112 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 29.4308316427 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.425405955856 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.795134010 RMS 0.172299993 ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.425405955856 ONIOM: gridpoint 2 method: high system: model energy: -155.940495922896 ONIOM: gridpoint 3 method: low system: real energy: 0.430509280323 ONIOM: extrapolated energy = -155.935392598430 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1847) and UGrDif(L=0.1831) is 52.23 degs Angle of Force (L=0.1271) and UGrDif(L=0.1831) is 40.77 degs Angle of Force (L=0.1271) and DerCp (L=0.1847) is 11.46 degs Conical Intersection: SCoef= 0.00101445 EDif= -0.00009285 (' Scaled Projected Gradient of iVec State. ') 0.0000302087 -0.0000025816 0.0001211530 0.0000086689 0.0000124089 -0.0000254617 0.0000152234 0.0000234014 -0.0001406313 -0.0000289758 0.0000296306 0.0000144205 0.0000136128 0.0000275744 0.0000130474 -0.0000200341 -0.0000039101 -0.0000078213 -0.0000120459 -0.0000143439 -0.0000104255 0.0000105439 -0.0000017105 -0.0000010563 0.0000204305 -0.0000024708 0.0000271552 0.0000222026 0.0000056207 -0.0000045124 -0.0000523679 -0.0000548837 -0.0000339846 -0.0000002159 -0.0000048770 0.0000098732 0.0000052734 -0.0000045211 -0.0000156488 -0.0000406512 0.0000020356 -0.0000041806 0.0000050107 -0.0000449841 0.0000602055 -0.0000062786 -0.0000025374 -0.0000087891 0.0000196148 0.0000298114 0.0000059308 0.0000097798 0.0000063372 0.0000007259 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030209 0.000002582 -0.000121153 2 6 -0.000008669 -0.000012409 0.000025462 3 6 -0.000015223 -0.000023401 0.000140631 4 6 0.000028976 -0.000029631 -0.000014421 5 1 -0.000013613 -0.000027574 -0.000013047 6 1 0.000020034 0.000003910 0.000007821 7 1 0.000012046 0.000014344 0.000010426 8 1 -0.000010544 0.000001710 0.000001056 9 1 -0.000020431 0.000002471 -0.000027155 10 1 -0.000022203 -0.000005621 0.000004512 11 6 0.000052368 0.000054884 0.000033985 12 1 0.000000216 0.000004877 -0.000009873 13 1 -0.000005273 0.000004521 0.000015649 14 1 0.000040651 -0.000002036 0.000004181 15 6 -0.000005011 0.000044984 -0.000060206 16 1 0.000006279 0.000002537 0.000008789 17 1 -0.000019615 -0.000029811 -0.000005931 18 1 -0.000009780 -0.000006337 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140631 RMS 0.000033074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088637 RMS 0.000026935 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 Eigenvalues --- 0.00316 0.00525 0.00862 0.01142 0.01393 Eigenvalues --- 0.01751 0.01817 0.02107 0.02250 0.02858 Eigenvalues --- 0.02951 0.04549 0.06087 0.07119 0.07163 Eigenvalues --- 0.07319 0.07765 0.12105 0.13448 0.14051 Eigenvalues --- 0.15201 0.15366 0.15522 0.15992 0.16021 Eigenvalues --- 0.16027 0.16129 0.16302 0.19495 0.21066 Eigenvalues --- 0.22735 0.27015 0.28691 0.32322 0.32941 Eigenvalues --- 0.34175 0.35417 0.35621 0.36525 0.37112 Eigenvalues --- 0.37229 0.37230 0.37232 0.37283 0.37934 Eigenvalues --- 0.40190 0.46635 0.672361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 72.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00152151 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72970 -0.00006 0.00000 -0.00014 -0.00014 2.72956 R2 4.11581 -0.00009 0.00000 -0.00029 -0.00029 4.11552 R3 4.11723 0.00005 0.00000 -0.00014 -0.00014 4.11710 R4 2.02730 0.00000 0.00000 -0.00004 -0.00004 2.02726 R5 2.02748 0.00001 0.00000 0.00002 0.00002 2.02750 R6 5.11179 0.00000 0.00000 -0.00136 -0.00136 5.11043 R7 4.21031 0.00003 0.00000 -0.00028 -0.00028 4.21003 R8 2.02854 -0.00003 0.00000 -0.00006 -0.00006 2.02848 R9 2.02925 -0.00001 0.00000 0.00000 0.00000 2.02926 R10 4.67677 -0.00002 0.00000 -0.00078 -0.00078 4.67599 R11 5.69449 -0.00001 0.00000 -0.00191 -0.00191 5.69258 R12 2.75210 0.00002 0.00000 0.00002 0.00002 2.75212 R13 5.17248 0.00002 0.00000 -0.00091 -0.00091 5.17157 R14 5.30979 0.00003 0.00000 0.00046 0.00046 5.31025 R15 2.02900 0.00002 0.00000 0.00001 0.00001 2.02900 R16 2.83345 0.00005 0.00000 0.00010 0.00010 2.83354 R17 4.69892 -0.00005 0.00000 0.00052 0.00052 4.69944 R18 4.64691 -0.00002 0.00000 -0.00089 -0.00089 4.64602 R19 2.03487 0.00000 0.00000 -0.00004 -0.00004 2.03483 R20 2.82147 0.00006 0.00000 0.00013 0.00013 2.82159 R21 5.49393 0.00008 0.00000 0.00187 0.00187 5.49580 R22 5.58779 -0.00001 0.00000 0.00037 0.00037 5.58816 R23 2.09738 -0.00001 0.00000 -0.00002 -0.00002 2.09735 R24 2.09752 -0.00001 0.00000 -0.00003 -0.00003 2.09749 R25 2.09728 -0.00003 0.00000 -0.00005 -0.00005 2.09722 R26 2.09808 -0.00001 0.00000 -0.00002 -0.00002 2.09806 R27 2.09736 -0.00002 0.00000 -0.00004 -0.00004 2.09732 R28 2.09760 -0.00001 0.00000 -0.00002 -0.00002 2.09758 A1 2.07514 0.00001 0.00000 -0.00007 -0.00007 2.07506 A2 2.08203 0.00001 0.00000 0.00009 0.00009 2.08212 A3 1.99071 -0.00001 0.00000 -0.00003 -0.00003 1.99069 A4 2.08664 -0.00001 0.00000 -0.00004 -0.00004 2.08660 A5 2.08302 0.00000 0.00000 0.00004 0.00004 2.08306 A6 2.05147 0.00001 0.00000 -0.00003 -0.00003 2.05144 A7 2.00404 -0.00001 0.00000 0.00009 0.00009 2.00412 A8 2.12981 0.00006 0.00000 0.00013 0.00013 2.12994 A9 1.99017 -0.00005 0.00000 -0.00010 -0.00010 1.99007 A10 2.01068 -0.00002 0.00000 -0.00002 -0.00002 2.01066 A11 2.13522 0.00005 0.00000 0.00020 0.00020 2.13542 A12 2.02541 -0.00002 0.00000 -0.00003 -0.00003 2.02538 A13 1.91125 0.00000 0.00000 0.00002 0.00002 1.91127 A14 1.91537 0.00001 0.00000 0.00006 0.00006 1.91543 A15 1.92782 0.00004 0.00000 0.00003 0.00003 1.92785 A16 1.90294 -0.00001 0.00000 -0.00007 -0.00007 1.90287 A17 1.89512 -0.00001 0.00000 0.00001 0.00001 1.89513 A18 1.91104 -0.00002 0.00000 -0.00005 -0.00005 1.91098 A19 1.91679 0.00000 0.00000 -0.00002 -0.00002 1.91676 A20 1.92663 -0.00002 0.00000 -0.00014 -0.00014 1.92649 A21 1.91450 0.00000 0.00000 0.00006 0.00006 1.91456 A22 1.89657 0.00000 0.00000 -0.00009 -0.00009 1.89649 A23 1.89944 0.00000 0.00000 -0.00001 -0.00001 1.89943 A24 1.90959 0.00002 0.00000 0.00020 0.00020 1.90978 D1 -2.68677 -0.00003 0.00000 -0.00083 -0.00083 -2.68761 D2 0.07477 -0.00001 0.00000 -0.00093 -0.00093 0.07385 D3 -0.11210 -0.00001 0.00000 -0.00086 -0.00086 -0.11296 D4 2.64945 0.00001 0.00000 -0.00096 -0.00096 2.64849 D5 0.04407 -0.00002 0.00000 -0.00146 -0.00146 0.04261 D6 2.67493 0.00000 0.00000 -0.00115 -0.00115 2.67378 D7 -2.48560 -0.00002 0.00000 -0.00162 -0.00162 -2.48722 D8 0.14526 0.00000 0.00000 -0.00131 -0.00131 0.14395 D9 -3.07839 0.00000 0.00000 -0.00112 -0.00112 -3.07951 D10 -0.98755 -0.00001 0.00000 -0.00133 -0.00133 -0.98888 D11 1.11796 0.00000 0.00000 -0.00113 -0.00113 1.11684 D12 0.67072 -0.00001 0.00000 -0.00133 -0.00133 0.66939 D13 2.76156 -0.00002 0.00000 -0.00154 -0.00154 2.76002 D14 -1.41611 -0.00001 0.00000 -0.00135 -0.00135 -1.41745 D15 3.00668 -0.00001 0.00000 -0.00140 -0.00140 3.00528 D16 -1.18826 -0.00002 0.00000 -0.00143 -0.00143 -1.18969 D17 0.92039 -0.00002 0.00000 -0.00144 -0.00144 0.91894 D18 -0.64962 0.00001 0.00000 -0.00108 -0.00108 -0.65070 D19 1.43863 0.00000 0.00000 -0.00112 -0.00112 1.43751 D20 -2.73591 0.00000 0.00000 -0.00113 -0.00113 -2.73704 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004647 0.001800 NO RMS Displacement 0.001522 0.001200 NO Predicted change in Energy=-2.298416D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061002 0.161558 -0.094622 0.661326 2 6 10061002 -0.338651 -0.090927 -0.693713 3 6 10061002 1.879910 0.109675 -0.660987 4 6 10061002 2.327236 0.134355 0.724753 5 1 10011000 -0.013550 0.763521 1.280829 6 1 10011000 0.209801 -1.020883 1.200626 7 1 10011000 -0.556856 -1.022630 -1.180080 8 1 10011000 -0.814034 0.792431 -1.076875 9 1 10011000 1.974672 -0.842295 -1.148437 10 1 10011000 2.739277 -0.790959 1.090105 11 6 10061003 2.827075 1.378952 1.380921 12 1 10011000 2.976001 1.192337 2.464808 13 1 10011000 3.795608 1.678198 0.928843 14 1 10011000 2.092558 2.202282 1.261446 15 6 10061003 2.058928 1.284297 -1.575623 16 1 10011000 1.590516 1.070394 -2.559229 17 1 10011000 1.580151 2.187370 -1.143176 18 1 10011000 3.141162 1.477733 -1.728691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444421 0.000000 3 C 2.177840 2.227852 0.000000 4 C 2.178673 3.028160 1.456361 0.000000 5 H 1.072780 2.175911 2.789867 2.486835 0.000000 6 H 1.072908 2.180398 2.744637 2.458569 1.800116 7 H 2.183597 1.073424 2.736677 3.644858 3.088947 8 H 2.181739 1.073836 2.810063 3.680558 2.490057 9 H 2.668640 2.474427 1.073701 2.141726 3.526047 10 H 2.704325 3.625699 2.148482 1.076785 3.167151 11 C 3.129572 4.060353 2.584100 1.493123 2.908251 12 H 3.581885 4.754991 3.484848 2.137291 3.243933 13 H 4.052256 4.780647 2.942400 2.140378 3.933219 14 H 3.060176 3.871980 2.849557 2.149287 2.550706 15 C 3.241199 2.901274 1.499447 2.585747 3.567309 16 H 3.710952 2.924124 2.147103 3.493346 4.172919 17 H 3.236684 3.012383 2.153875 2.874399 3.231568 18 H 4.130681 3.954867 2.145304 2.913164 4.418090 6 7 8 9 10 6 H 0.000000 7 H 2.501106 0.000000 8 H 3.085994 1.836093 0.000000 9 H 2.943596 2.538140 3.233316 0.000000 10 H 2.542308 4.008978 4.452971 2.366078 0.000000 11 C 3.555536 4.876199 4.431980 3.472489 2.191071 12 H 3.761431 5.538264 5.202674 4.265903 2.424729 13 H 4.496322 5.539491 5.104536 3.739489 2.690459 14 H 3.733265 4.835339 3.987945 3.884699 3.067099 15 C 4.054711 3.510084 2.957126 2.170710 3.446109 16 H 4.518443 3.300607 2.838397 2.407549 4.254636 17 H 4.202875 3.856457 2.771710 3.055249 3.898918 18 H 4.839096 4.497569 4.066704 2.660812 3.640615 11 12 13 14 15 11 C 0.000000 12 H 1.109872 0.000000 13 H 1.109945 1.807485 0.000000 14 H 1.109803 1.802371 1.812641 0.000000 15 C 3.056167 4.144220 3.073038 2.982078 0.000000 16 H 4.141144 5.213002 4.171151 4.016314 1.110246 17 H 2.929066 3.994501 3.075836 2.458656 1.109855 18 H 3.126994 4.206442 2.744261 3.250455 1.109990 16 17 18 16 H 0.000000 17 H 1.803594 0.000000 18 H 1.805609 1.811952 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3118238 2.8398480 2.0381129 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 18 basis functions, 18 primitive gaussians, 18 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 58.8437121890 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.430802288896 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.797743173 RMS 0.172918490 ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.7949397494 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.448D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU -0.000001 UV 0.000000 TOTAL -155.940502 ITN= 1 MaxIt=128 E= -155.9405014370 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9405023881 DE=-9.51D-07 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9405027846 DE=-3.96D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9405029701 DE=-1.86D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9405030596 DE=-8.95D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9405031136 DE=-5.40D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9405031419 DE=-2.83D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9405031590 DE=-1.71D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9405031685 DE=-9.55D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.190692D+01 2 0.187798D-02 0.178080D+01 3 -0.376285D-01 0.104817D+00 0.114189D+00 4 0.241997D+00 0.408043D-02 -0.149563D-01 0.198100D+00 Density Matrix for State 1 1 2 3 4 1 0.186030D+01 2 -0.187824D-02 0.100121D+01 3 0.376283D-01 -0.104817D+00 0.999322D+00 4 -0.241997D+00 -0.408055D-02 0.149565D-01 0.139161D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188361D+01 2 -0.126955D-06 0.139101D+01 3 -0.811508D-07 0.530094D-07 0.556755D+00 4 -0.338467D-07 -0.597301D-07 0.654168D-07 0.168630D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0000507 Derivative Coupling 0.0929962450 0.0070871923 0.0707578252 0.0445202353 0.0085920737 -0.0599434219 -0.0856625180 -0.0035617540 -0.0671884586 -0.0511370187 -0.0065768419 0.0555140986 -0.0115955905 -0.0039560345 0.0036290322 -0.0133029034 0.0005037860 0.0042740499 -0.0035855850 0.0001744529 0.0020465526 -0.0035708587 -0.0015053706 0.0020294014 0.0106108441 0.0014252241 -0.0030244277 0.0062174637 0.0014658926 -0.0030128166 0.0018495560 -0.0005227709 -0.0010994682 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0126601303 -0.0031258495 -0.0039823669 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference -0.0311126175 -0.0083342423 0.0893661714 0.0247593639 0.0016519742 0.0064808672 0.0319624661 0.0126962580 -0.0941789900 -0.0275450367 -0.0021992933 -0.0031535145 -0.0118698548 -0.0000818538 0.0015070036 -0.0116013696 -0.0031116576 0.0011448300 0.0018701272 0.0013740741 -0.0026756297 0.0026181069 -0.0003375310 -0.0030503035 0.0087752748 -0.0022990529 -0.0007490202 -0.0030012744 0.0011837364 0.0032786436 -0.0030754463 -0.0008602581 0.0032724071 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0182202605 0.0003178463 -0.0012424650 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State 0.0651385709 0.0088387700 -0.0476124492 -0.0077260416 -0.0012396484 -0.0289545937 -0.0695298788 -0.0104233081 0.0460447492 0.0015997625 0.0006071774 0.0323630398 0.0045977672 -0.0019547415 0.0001809422 0.0044846009 0.0029902817 0.0008162479 -0.0031269087 -0.0010718837 0.0032119479 -0.0043275667 -0.0004600959 0.0036564153 -0.0023472995 0.0003604245 0.0027746425 0.0049742341 -0.0021338946 -0.0067969862 0.0083071619 0.0019649211 0.0016724751 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0020444022 0.0025219975 -0.0073564310 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.0340259534 0.0005045277 0.0417537222 0.0170333223 0.0004123259 -0.0224737265 -0.0375674127 0.0022729499 -0.0481342408 -0.0259452742 -0.0015921160 0.0292095254 -0.0072720876 -0.0020365953 0.0016879458 -0.0071167687 -0.0001213760 0.0019610779 -0.0012567815 0.0003021904 0.0005363182 -0.0017094598 -0.0007976269 0.0006061118 0.0064279753 -0.0019386284 0.0020256224 0.0019729596 -0.0009501582 -0.0035183427 0.0052317156 0.0011046630 0.0049448823 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0161758583 0.0028398438 -0.0085988960 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos= 0.334 and it is: 1.231 rad or : 70.50 degrees. The length**2 of DerCp is:0.0377 and GrDif is:0.0213 But the length of DerCp is:0.1942 and GrDif is:0.1459 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1942) and UGrDif(L=0.1459) is 70.50 degs Angle of Force (L=0.0977) and UGrDif(L=0.1459) is 58.51 degs Angle of Force (L=0.0977) and DerCp (L=0.1942) is 16.77 degs Projected Gradient of iVec State. -0.0024428042 -0.0013636401 -0.0032650540 -0.0064840415 -0.0036486762 0.0031071511 -0.0044793163 0.0019119391 -0.0039623175 0.0009307210 0.0016592194 0.0050836532 -0.0003185570 -0.0002705009 -0.0001509433 0.0005525400 0.0001307329 -0.0001083921 0.0000468662 0.0000149198 0.0000379466 -0.0005266215 -0.0000787721 0.0001725882 0.0003837648 -0.0022191203 0.0034806987 -0.0003244939 -0.0017808030 -0.0026837889 0.0048817535 0.0014678278 0.0049322605 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0077801889 0.0041768737 -0.0066438026 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00256 MAX= 0.00778 Cartesian Forces: Max 0.048134241 RMS 0.013293253 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 29.4314977012 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.425701798935 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.795669571 RMS 0.172428155 ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.425701798935 ONIOM: gridpoint 2 method: high system: model energy: -155.940503174274 ONIOM: gridpoint 3 method: low system: real energy: 0.430802288896 ONIOM: extrapolated energy = -155.935402684313 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1926) and UGrDif(L=0.1469) is 70.93 degs Angle of Force (L=0.0905) and UGrDif(L=0.1469) is 59.89 degs Angle of Force (L=0.0905) and DerCp (L=0.1926) is 11.04 degs Conical Intersection: SCoef= 0.00069088 EDif= -0.00005074 (' Scaled Projected Gradient of iVec State. ') -0.0000164446 0.0000359176 0.0000523795 0.0000316296 -0.0000091436 0.0000255140 0.0000108852 0.0000308010 -0.0000792119 -0.0000109818 -0.0000308881 -0.0000192039 0.0000055537 0.0000055997 0.0000013444 -0.0000045218 -0.0000118882 -0.0000039733 0.0000058706 0.0000061416 -0.0000010658 -0.0000011992 -0.0000059446 0.0000022859 0.0000102993 -0.0000024058 0.0000166712 -0.0000027892 0.0000102007 0.0000013697 -0.0000248968 -0.0000238395 0.0000074564 0.0000016085 0.0000009438 0.0000040543 0.0000038109 0.0000002293 0.0000009056 -0.0000226958 -0.0000022142 -0.0000077636 0.0000106414 -0.0000106605 0.0000062693 -0.0000024694 -0.0000016251 -0.0000021949 0.0000019197 0.0000082876 -0.0000022955 0.0000037796 0.0000004884 -0.0000025413 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016445 -0.000035918 -0.000052379 2 6 -0.000031630 0.000009144 -0.000025514 3 6 -0.000010885 -0.000030801 0.000079212 4 6 0.000010982 0.000030888 0.000019204 5 1 -0.000005554 -0.000005600 -0.000001344 6 1 0.000004522 0.000011888 0.000003973 7 1 -0.000005871 -0.000006142 0.000001066 8 1 0.000001199 0.000005945 -0.000002286 9 1 -0.000010299 0.000002406 -0.000016671 10 1 0.000002789 -0.000010201 -0.000001370 11 6 0.000024897 0.000023840 -0.000007456 12 1 -0.000001608 -0.000000944 -0.000004054 13 1 -0.000003811 -0.000000229 -0.000000906 14 1 0.000022696 0.000002214 0.000007764 15 6 -0.000010641 0.000010660 -0.000006269 16 1 0.000002469 0.000001625 0.000002195 17 1 -0.000001920 -0.000008288 0.000002295 18 1 -0.000003780 -0.000000488 0.000002541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079212 RMS 0.000018218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083782 RMS 0.000016589 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 Eigenvalues --- 0.00366 0.00473 0.00793 0.00993 0.01427 Eigenvalues --- 0.01724 0.01816 0.02148 0.02326 0.02811 Eigenvalues --- 0.02960 0.04357 0.06086 0.07137 0.07163 Eigenvalues --- 0.07325 0.07726 0.12068 0.13357 0.14013 Eigenvalues --- 0.15231 0.15357 0.15580 0.15999 0.16017 Eigenvalues --- 0.16069 0.16198 0.16305 0.19217 0.21529 Eigenvalues --- 0.23515 0.27089 0.28848 0.32449 0.33855 Eigenvalues --- 0.34163 0.35450 0.35648 0.36411 0.37180 Eigenvalues --- 0.37229 0.37231 0.37232 0.37279 0.37962 Eigenvalues --- 0.41689 0.48238 0.674731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 70.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074758 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72956 0.00001 0.00000 0.00002 0.00002 2.72958 R2 4.11552 -0.00008 0.00000 -0.00048 -0.00048 4.11505 R3 4.11710 0.00003 0.00000 -0.00008 -0.00008 4.11702 R4 2.02726 0.00002 0.00000 0.00001 0.00001 2.02727 R5 2.02750 -0.00001 0.00000 -0.00002 -0.00002 2.02749 R6 5.11043 0.00001 0.00000 -0.00092 -0.00092 5.10952 R7 4.21003 0.00002 0.00000 -0.00017 -0.00017 4.20986 R8 2.02848 -0.00001 0.00000 0.00000 0.00000 2.02848 R9 2.02926 -0.00001 0.00000 0.00002 0.00002 2.02928 R10 4.67599 -0.00001 0.00000 -0.00033 -0.00033 4.67566 R11 5.69258 -0.00001 0.00000 -0.00143 -0.00143 5.69115 R12 2.75212 0.00000 0.00000 0.00003 0.00003 2.75215 R13 5.17157 0.00002 0.00000 -0.00049 -0.00049 5.17108 R14 5.31025 0.00002 0.00000 0.00043 0.00043 5.31068 R15 2.02900 0.00001 0.00000 0.00001 0.00001 2.02901 R16 2.83354 0.00001 0.00000 0.00003 0.00003 2.83358 R17 4.69944 -0.00005 0.00000 -0.00024 -0.00024 4.69919 R18 4.64602 0.00001 0.00000 -0.00013 -0.00013 4.64589 R19 2.03483 0.00000 0.00000 -0.00001 -0.00001 2.03482 R20 2.82159 0.00001 0.00000 0.00003 0.00003 2.82162 R21 5.49580 0.00005 0.00000 0.00195 0.00195 5.49775 R22 5.58816 -0.00001 0.00000 0.00012 0.00012 5.58828 R23 2.09735 0.00000 0.00000 -0.00003 -0.00003 2.09732 R24 2.09749 0.00000 0.00000 -0.00003 -0.00003 2.09746 R25 2.09722 -0.00001 0.00000 -0.00005 -0.00005 2.09717 R26 2.09806 0.00000 0.00000 -0.00003 -0.00003 2.09803 R27 2.09732 0.00000 0.00000 -0.00004 -0.00004 2.09728 R28 2.09758 0.00000 0.00000 -0.00003 -0.00003 2.09755 A1 2.07506 0.00000 0.00000 -0.00012 -0.00012 2.07494 A2 2.08212 0.00002 0.00000 0.00016 0.00016 2.08228 A3 1.99069 -0.00001 0.00000 -0.00005 -0.00005 1.99064 A4 2.08660 0.00000 0.00000 -0.00004 -0.00004 2.08657 A5 2.08306 0.00000 0.00000 0.00004 0.00004 2.08309 A6 2.05144 0.00001 0.00000 -0.00002 -0.00002 2.05141 A7 2.00412 0.00002 0.00000 0.00024 0.00024 2.00436 A8 2.12994 -0.00002 0.00000 -0.00014 -0.00014 2.12980 A9 1.99007 0.00000 0.00000 -0.00003 -0.00003 1.99003 A10 2.01066 0.00000 0.00000 -0.00012 -0.00012 2.01054 A11 2.13542 -0.00001 0.00000 0.00003 0.00003 2.13545 A12 2.02538 0.00001 0.00000 -0.00007 -0.00007 2.02531 A13 1.91127 -0.00001 0.00000 -0.00003 -0.00003 1.91124 A14 1.91543 -0.00001 0.00000 -0.00001 -0.00001 1.91542 A15 1.92785 0.00003 0.00000 0.00008 0.00008 1.92793 A16 1.90287 0.00000 0.00000 -0.00001 -0.00001 1.90286 A17 1.89513 -0.00001 0.00000 -0.00001 -0.00001 1.89513 A18 1.91098 -0.00001 0.00000 -0.00003 -0.00003 1.91096 A19 1.91676 0.00000 0.00000 0.00003 0.00003 1.91680 A20 1.92649 0.00000 0.00000 -0.00015 -0.00015 1.92634 A21 1.91456 0.00000 0.00000 0.00004 0.00004 1.91460 A22 1.89649 0.00000 0.00000 -0.00003 -0.00003 1.89646 A23 1.89943 0.00000 0.00000 0.00001 0.00001 1.89945 A24 1.90978 0.00000 0.00000 0.00010 0.00010 1.90988 D1 -2.68761 -0.00001 0.00000 -0.00046 -0.00046 -2.68807 D2 0.07385 0.00000 0.00000 -0.00054 -0.00054 0.07331 D3 -0.11296 0.00000 0.00000 -0.00050 -0.00050 -0.11346 D4 2.64849 0.00002 0.00000 -0.00057 -0.00057 2.64792 D5 0.04261 -0.00001 0.00000 -0.00076 -0.00076 0.04184 D6 2.67378 -0.00001 0.00000 -0.00113 -0.00113 2.67265 D7 -2.48722 0.00000 0.00000 -0.00087 -0.00087 -2.48810 D8 0.14395 0.00000 0.00000 -0.00123 -0.00123 0.14271 D9 -3.07951 0.00000 0.00000 -0.00040 -0.00040 -3.07991 D10 -0.98888 0.00000 0.00000 -0.00051 -0.00051 -0.98938 D11 1.11684 0.00000 0.00000 -0.00045 -0.00045 1.11638 D12 0.66939 0.00000 0.00000 -0.00059 -0.00059 0.66880 D13 2.76002 0.00000 0.00000 -0.00070 -0.00070 2.75932 D14 -1.41745 0.00000 0.00000 -0.00065 -0.00065 -1.41810 D15 3.00528 0.00000 0.00000 0.00058 0.00058 3.00587 D16 -1.18969 0.00000 0.00000 0.00055 0.00055 -1.18914 D17 0.91894 0.00000 0.00000 0.00056 0.00056 0.91950 D18 -0.65070 0.00000 0.00000 0.00020 0.00020 -0.65050 D19 1.43751 0.00000 0.00000 0.00017 0.00017 1.43767 D20 -2.73704 0.00000 0.00000 0.00018 0.00018 -2.73686 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002347 0.001800 NO RMS Displacement 0.000748 0.001200 YES Predicted change in Energy=-9.366510D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061002 0.161338 -0.094646 0.661033 2 6 10061002 -0.338664 -0.091225 -0.694092 3 6 10061002 1.879769 0.109687 -0.660759 4 6 10061002 2.326936 0.134542 0.725045 5 1 10011000 -0.013927 0.763689 1.280237 6 1 10011000 0.209531 -1.020700 1.200675 7 1 10011000 -0.556380 -1.023063 -1.180422 8 1 10011000 -0.814440 0.791878 -1.077383 9 1 10011000 1.974690 -0.842195 -1.148360 10 1 10011000 2.738432 -0.790928 1.090604 11 6 10061003 2.827770 1.378965 1.380816 12 1 10011000 2.976944 1.192428 2.464666 13 1 10011000 3.796333 1.677501 0.928373 14 1 10011000 2.093800 2.202763 1.261472 15 6 10061003 2.058614 1.284464 -1.575260 16 1 10011000 1.590792 1.070404 -2.559097 17 1 10011000 1.579029 2.187133 -1.142919 18 1 10011000 3.140796 1.478534 -1.727784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444429 0.000000 3 C 2.177588 2.227761 0.000000 4 C 2.178633 3.028257 1.456375 0.000000 5 H 1.072786 2.175846 2.789493 2.486706 0.000000 6 H 1.072899 2.180500 2.744523 2.458498 1.800085 7 H 2.183584 1.073425 2.736420 3.644773 3.088946 8 H 2.181778 1.073846 2.810289 3.680908 2.489977 9 H 2.668516 2.474252 1.073706 2.141900 3.525840 10 H 2.703841 3.625361 2.148414 1.076781 3.166746 11 C 3.130411 4.061158 2.584144 1.493137 2.909283 12 H 3.582916 4.755920 3.484882 2.137268 3.245304 13 H 4.052797 4.781107 2.942210 2.140372 3.934075 14 H 3.061539 3.873434 2.849868 2.149337 2.552215 15 C 3.240772 2.901020 1.499466 2.585676 3.566580 16 H 3.710784 2.924111 2.147131 3.493327 4.172491 17 H 3.235831 3.011629 2.153765 2.874332 3.230385 18 H 4.130195 3.954656 2.145338 2.912911 4.417179 6 7 8 9 10 6 H 0.000000 7 H 2.501250 0.000000 8 H 3.086017 1.836089 0.000000 9 H 2.943742 2.537727 3.233339 0.000000 10 H 2.541703 4.008396 4.452903 2.366197 0.000000 11 C 3.556124 4.876695 4.433183 3.472467 2.191036 12 H 3.762205 5.538903 5.203955 4.265930 2.424590 13 H 4.496619 5.539511 5.105547 3.738993 2.690468 14 H 3.734284 4.836555 3.989824 3.885003 3.067073 15 C 4.054466 3.509811 2.957188 2.170706 3.446191 16 H 4.518460 3.300560 2.838696 2.407404 4.254639 17 H 4.202160 3.855741 2.771232 3.055062 3.898935 18 H 4.838838 4.497411 4.066745 2.661075 3.640833 11 12 13 14 15 11 C 0.000000 12 H 1.109856 0.000000 13 H 1.109929 1.807454 0.000000 14 H 1.109775 1.802331 1.812588 0.000000 15 C 3.055963 4.144007 3.072836 2.981871 0.000000 16 H 4.141043 5.212917 4.170783 4.016466 1.110232 17 H 2.929459 3.994781 3.076754 2.458929 1.109834 18 H 3.125906 4.205394 2.743080 3.249055 1.109975 16 17 18 16 H 0.000000 17 H 1.803547 0.000000 18 H 1.805593 1.811986 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3134509 2.8391023 2.0379188 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 18 basis functions, 18 primitive gaussians, 18 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 58.8437778194 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.431111596833 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.798434976 RMS 0.173063989 ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.7964528157 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.448D-03 NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Initial guess read from the read-write file. Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 10201081 Memory needed for direct integral evaluation: 4919442 Integrals KEPT IN MEMORY IBUJAK length= 1991314 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -155.940494 ITN= 1 MaxIt=128 E= -155.9404936574 DE=-1.56D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt=128 E= -155.9404969062 DE=-3.25D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt=128 E= -155.9404967445 DE= 1.62D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt=128 E= -155.9404967620 DE=-1.75D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt=128 E= -155.9404967141 DE= 4.79D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt=128 E= -155.9404966865 DE= 2.76D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt=128 E= -155.9404966680 DE= 1.85D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt=128 E= -155.9404966569 DE= 1.11D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt=128 E= -155.9404966502 DE= 6.76D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 1 0.186080D+01 2 -0.913679D-02 0.102990D+01 3 0.351087D-01 -0.518841D+00 0.967920D+00 4 -0.221809D+00 -0.186094D-01 0.137787D-01 0.141376D+00 Density Matrix for State 1 1 2 3 4 1 0.190644D+01 2 0.913676D-02 0.175210D+01 3 -0.351088D-01 0.518841D+00 0.145507D+00 4 0.221809D+00 0.186095D-01 -0.137786D-01 0.195957D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.188362D+01 2 -0.133480D-07 0.139100D+01 3 -0.531642D-08 -0.397977D-07 0.556714D+00 4 -0.792269D-07 0.389425D-07 0.411400D-07 0.168667D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 76 NO. OF CORE-ORBITALS = 14 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 58 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 18. State 2 State 1 Energy difference= -0.0000178 Derivative Coupling 0.0932129395 0.0080592805 0.0533683933 0.0384680347 0.0079064523 -0.0579578654 -0.0863828961 -0.0053858726 -0.0492293417 -0.0443200775 -0.0059039853 0.0532347109 -0.0091716659 -0.0037455636 0.0032120682 -0.0108450464 0.0009622783 0.0038849639 -0.0036936335 -0.0000490901 0.0023585928 -0.0038026816 -0.0013800401 0.0024030408 0.0087370790 0.0017139482 -0.0027629431 0.0063715302 0.0012040288 -0.0033723776 0.0022373011 -0.0003651215 -0.0015524181 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0091891166 -0.0030163149 -0.0035868238 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference -0.0281893426 0.0034959189 -0.1289859745 -0.0512374317 -0.0069077536 0.0311048812 0.0228294200 -0.0098470604 0.1313282261 0.0579818309 0.0062016123 -0.0314991694 0.0184855193 0.0025352325 -0.0036879327 0.0193076839 0.0026443148 -0.0037441247 0.0004535381 -0.0014136661 0.0012689020 -0.0002694101 0.0012560889 0.0016371616 -0.0149508837 0.0012974489 0.0025904802 -0.0010122899 -0.0020368236 -0.0012411796 0.0017777088 0.0011396565 -0.0024279050 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0251763429 0.0016350309 0.0036566349 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State 0.0637099534 0.0028851183 0.0615501883 0.0302843068 0.0030581232 -0.0412731200 -0.0649846971 0.0008013923 -0.0666869745 -0.0411837946 -0.0035471645 0.0465540786 -0.0105725423 -0.0032562609 0.0027764394 -0.0109724375 0.0001235088 0.0032702299 -0.0024137577 0.0003202222 0.0012390941 -0.0028978509 -0.0012567906 0.0013085675 0.0095130246 -0.0014370602 0.0010856098 0.0039653879 -0.0005273136 -0.0045387588 0.0059093982 0.0009587958 0.0045209677 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0196430092 0.0018774293 -0.0098063219 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.0355206108 0.0063810372 -0.0674357863 -0.0209531249 -0.0038496305 -0.0101682387 -0.0421552771 -0.0090456681 0.0646412515 0.0167980363 0.0026544477 0.0150549092 0.0079129769 -0.0007210284 -0.0009114933 0.0083352464 0.0027678235 -0.0004738948 -0.0019602196 -0.0010934439 0.0025079961 -0.0031672610 -0.0000007016 0.0029457291 -0.0054378591 -0.0001396113 0.0036760900 0.0029530980 -0.0025641372 -0.0057799384 0.0076871070 0.0020984524 0.0020930627 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0055333337 0.0035124602 -0.0061496870 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos=-0.708 and it is: 2.357 rad or :135.05 degrees. The length**2 of DerCp is:0.0318 and GrDif is:0.0450 But the length of DerCp is:0.1783 and GrDif is:0.2121 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1783) and UGrDif(L=0.2121) is 135.05 degs Angle of Force (L=0.1156) and UGrDif(L=0.2121) is 45.50 degs Angle of Force (L=0.1156) and DerCp (L=0.1783) is 90.31 degs Projected Gradient of iVec State. -0.0024438216 -0.0014182883 -0.0032632165 -0.0064705442 -0.0036313122 0.0031009638 -0.0044646476 0.0018843797 -0.0039531611 0.0009117794 0.0016971040 0.0050969590 -0.0003127869 -0.0002632208 -0.0001516500 0.0005503829 0.0001412653 -0.0001002545 0.0000492553 0.0000140619 0.0000383538 -0.0005378930 -0.0000771527 0.0001673982 0.0003740774 -0.0022200151 0.0034654022 -0.0003382054 -0.0017811105 -0.0026850974 0.0049074405 0.0014636137 0.0049310936 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0077749631 0.0041906751 -0.0066467911 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00256 MAX= 0.00777 Cartesian Forces: Max 0.067435786 RMS 0.015736451 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: Dummy (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 29.4317915732 Hartrees. NAtoms= 18 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F UFF calculation of energy and first derivatives. Energy= 0.426009983763 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Cartesian Forces: Max 0.796367684 RMS 0.172572784 ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.426009983763 ONIOM: gridpoint 2 method: high system: model energy: -155.940496646107 ONIOM: gridpoint 3 method: low system: real energy: 0.431111596833 ONIOM: extrapolated energy = -155.935395033037 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1770) and UGrDif(L=0.2116) is 134.40 degs Angle of Force (L=0.1195) and UGrDif(L=0.2116) is 42.81 degs Angle of Force (L=0.1195) and DerCp (L=0.1770) is 91.59 degs Conical Intersection: SCoef= 0.00016804 EDif= -0.00001778 (' Scaled Projected Gradient of iVec State. ') -0.0000094935 -0.0000166906 -0.0000308259 0.0000269570 0.0000122693 0.0000191257 -0.0000084448 -0.0000093732 0.0000229543 0.0000073027 0.0000058708 -0.0000142303 0.0000157700 0.0000099882 -0.0000010069 0.0000041965 0.0000012020 0.0000027177 0.0000070420 0.0000040993 0.0000014136 -0.0000141472 -0.0000035816 -0.0000002718 -0.0000089159 -0.0000002033 0.0000011343 -0.0000119996 0.0000109722 -0.0000010894 -0.0000043485 -0.0000052743 0.0000047983 0.0000006364 -0.0000009067 -0.0000056832 -0.0000055782 -0.0000013821 0.0000018692 -0.0000016252 -0.0000040766 0.0000004920 0.0000112196 0.0000102741 -0.0000048716 0.0000009145 0.0000024161 0.0000045671 -0.0000051826 -0.0000129031 -0.0000001514 -0.0000043033 -0.0000027006 -0.0000009417 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009494 0.000016691 0.000030826 2 6 -0.000026957 -0.000012269 -0.000019126 3 6 0.000008445 0.000009373 -0.000022954 4 6 -0.000007303 -0.000005871 0.000014230 5 1 -0.000015770 -0.000009988 0.000001007 6 1 -0.000004197 -0.000001202 -0.000002718 7 1 -0.000007042 -0.000004099 -0.000001414 8 1 0.000014147 0.000003582 0.000000272 9 1 0.000008916 0.000000203 -0.000001134 10 1 0.000012000 -0.000010972 0.000001089 11 6 0.000004348 0.000005274 -0.000004798 12 1 -0.000000636 0.000000907 0.000005683 13 1 0.000005578 0.000001382 -0.000001869 14 1 0.000001625 0.000004077 -0.000000492 15 6 -0.000011220 -0.000010274 0.000004872 16 1 -0.000000914 -0.000002416 -0.000004567 17 1 0.000005183 0.000012903 0.000000151 18 1 0.000004303 0.000002701 0.000000942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030826 RMS 0.000009817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023824 RMS 0.000005445 Search for a local minimum. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 Eigenvalues --- 0.00358 0.00513 0.00804 0.00975 0.01410 Eigenvalues --- 0.01689 0.01820 0.02137 0.02360 0.02924 Eigenvalues --- 0.03045 0.04323 0.06185 0.07136 0.07165 Eigenvalues --- 0.07321 0.07698 0.12122 0.13371 0.14023 Eigenvalues --- 0.15256 0.15370 0.15636 0.16000 0.16026 Eigenvalues --- 0.16080 0.16185 0.16345 0.19244 0.21625 Eigenvalues --- 0.22631 0.27068 0.28801 0.32465 0.33763 Eigenvalues --- 0.34189 0.35463 0.35674 0.36503 0.37168 Eigenvalues --- 0.37230 0.37230 0.37233 0.37281 0.37538 Eigenvalues --- 0.40835 0.47788 0.692451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 63.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013904 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72958 0.00002 0.00000 0.00004 0.00004 2.72962 R2 4.11505 0.00001 0.00000 0.00009 0.00009 4.11513 R3 4.11702 -0.00001 0.00000 0.00003 0.00003 4.11705 R4 2.02727 -0.00001 0.00000 -0.00002 -0.00002 2.02726 R5 2.02749 0.00000 0.00000 0.00000 0.00000 2.02748 R6 5.10952 0.00000 0.00000 0.00027 0.00027 5.10979 R7 4.20986 0.00000 0.00000 0.00016 0.00016 4.21002 R8 2.02848 0.00000 0.00000 0.00001 0.00001 2.02849 R9 2.02928 0.00000 0.00000 0.00000 0.00000 2.02928 R10 4.67566 0.00001 0.00000 0.00022 0.00022 4.67588 R11 5.69115 0.00001 0.00000 0.00029 0.00029 5.69144 R12 2.75215 0.00001 0.00000 0.00003 0.00003 2.75218 R13 5.17108 0.00000 0.00000 0.00034 0.00034 5.17143 R14 5.31068 0.00000 0.00000 -0.00010 -0.00010 5.31057 R15 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 R16 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R17 4.69919 0.00000 0.00000 0.00021 0.00021 4.69941 R18 4.64589 0.00000 0.00000 0.00003 0.00003 4.64592 R19 2.03482 0.00001 0.00000 0.00003 0.00003 2.03485 R20 2.82162 0.00001 0.00000 0.00002 0.00002 2.82164 R21 5.49775 0.00001 0.00000 0.00028 0.00028 5.49803 R22 5.58828 -0.00001 0.00000 -0.00017 -0.00017 5.58810 R23 2.09732 0.00001 0.00000 0.00002 0.00002 2.09734 R24 2.09746 0.00001 0.00000 0.00002 0.00002 2.09748 R25 2.09717 0.00000 0.00000 0.00001 0.00001 2.09718 R26 2.09803 0.00000 0.00000 0.00001 0.00001 2.09805 R27 2.09728 0.00001 0.00000 0.00002 0.00002 2.09730 R28 2.09755 0.00000 0.00000 0.00001 0.00001 2.09756 A1 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A2 2.08228 -0.00001 0.00000 -0.00006 -0.00006 2.08222 A3 1.99064 0.00000 0.00000 -0.00003 -0.00003 1.99061 A4 2.08657 0.00000 0.00000 0.00002 0.00002 2.08659 A5 2.08309 0.00000 0.00000 -0.00001 -0.00001 2.08308 A6 2.05141 0.00000 0.00000 0.00002 0.00002 2.05143 A7 2.00436 0.00000 0.00000 -0.00002 -0.00002 2.00434 A8 2.12980 0.00000 0.00000 0.00002 0.00002 2.12982 A9 1.99003 0.00000 0.00000 -0.00003 -0.00003 1.99001 A10 2.01054 0.00000 0.00000 -0.00004 -0.00004 2.01050 A11 2.13545 -0.00001 0.00000 -0.00003 -0.00003 2.13541 A12 2.02531 0.00000 0.00000 -0.00002 -0.00002 2.02529 A13 1.91124 0.00000 0.00000 0.00000 0.00000 1.91124 A14 1.91542 0.00000 0.00000 0.00000 0.00000 1.91542 A15 1.92793 0.00000 0.00000 0.00001 0.00001 1.92795 A16 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A17 1.89513 0.00000 0.00000 -0.00001 -0.00001 1.89511 A18 1.91096 0.00000 0.00000 0.00000 0.00000 1.91095 A19 1.91680 0.00000 0.00000 -0.00001 -0.00001 1.91679 A20 1.92634 0.00001 0.00000 0.00006 0.00006 1.92640 A21 1.91460 0.00000 0.00000 -0.00001 -0.00001 1.91459 A22 1.89646 0.00000 0.00000 0.00001 0.00001 1.89647 A23 1.89945 0.00000 0.00000 -0.00001 -0.00001 1.89944 A24 1.90988 0.00000 0.00000 -0.00004 -0.00004 1.90984 D1 -2.68807 0.00001 0.00000 0.00020 0.00020 -2.68787 D2 0.07331 0.00001 0.00000 0.00028 0.00028 0.07359 D3 -0.11346 0.00000 0.00000 0.00004 0.00004 -0.11341 D4 2.64792 0.00000 0.00000 0.00012 0.00012 2.64804 D5 0.04184 0.00000 0.00000 0.00007 0.00007 0.04191 D6 2.67265 0.00000 0.00000 -0.00015 -0.00015 2.67250 D7 -2.48810 0.00000 0.00000 0.00011 0.00011 -2.48799 D8 0.14271 0.00000 0.00000 -0.00011 -0.00011 0.14260 D9 -3.07991 0.00000 0.00000 0.00000 0.00000 -3.07990 D10 -0.98938 0.00000 0.00000 0.00005 0.00005 -0.98934 D11 1.11638 0.00000 0.00000 0.00003 0.00003 1.11641 D12 0.66880 0.00000 0.00000 0.00004 0.00004 0.66884 D13 2.75932 0.00000 0.00000 0.00009 0.00009 2.75940 D14 -1.41810 0.00000 0.00000 0.00006 0.00006 -1.41804 D15 3.00587 0.00000 0.00000 -0.00020 -0.00020 3.00567 D16 -1.18914 0.00000 0.00000 -0.00019 -0.00019 -1.18934 D17 0.91950 0.00000 0.00000 -0.00019 -0.00019 0.91931 D18 -0.65050 0.00000 0.00000 -0.00042 -0.00042 -0.65092 D19 1.43767 0.00000 0.00000 -0.00042 -0.00042 1.43726 D20 -2.73686 0.00000 0.00000 -0.00041 -0.00041 -2.73728 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000363 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-1.218803D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4444 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1776 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1786 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0728 -DE/DX = 0.0 ! ! R5 R(1,6) 1.0729 -DE/DX = 0.0 ! ! R6 R(1,10) 2.7038 -DE/DX = 0.0 ! ! R7 R(2,3) 2.2278 -DE/DX = 0.0 ! ! R8 R(2,7) 1.0734 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0738 -DE/DX = 0.0 ! ! R10 R(2,9) 2.4743 -DE/DX = 0.0 ! ! R11 R(2,17) 3.0116 -DE/DX = 0.0 ! ! R12 R(3,4) 1.4564 -DE/DX = 0.0 ! ! R13 R(3,7) 2.7364 -DE/DX = 0.0 ! ! R14 R(3,8) 2.8103 -DE/DX = 0.0 ! ! R15 R(3,9) 1.0737 -DE/DX = 0.0 ! ! R16 R(3,15) 1.4995 -DE/DX = 0.0 ! ! R17 R(4,5) 2.4867 -DE/DX = 0.0 ! ! R18 R(4,6) 2.4585 -DE/DX = 0.0 ! ! R19 R(4,10) 1.0768 -DE/DX = 0.0 ! ! R20 R(4,11) 1.4931 -DE/DX = 0.0 ! ! R21 R(5,11) 2.9093 -DE/DX = 0.0 ! ! R22 R(8,15) 2.9572 -DE/DX = 0.0 ! ! R23 R(11,12) 1.1099 -DE/DX = 0.0 ! ! R24 R(11,13) 1.1099 -DE/DX = 0.0 ! ! R25 R(11,14) 1.1098 -DE/DX = 0.0 ! ! R26 R(15,16) 1.1102 -DE/DX = 0.0 ! ! R27 R(15,17) 1.1098 -DE/DX = 0.0 ! ! R28 R(15,18) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,5) 118.8853 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.3058 -DE/DX = 0.0 ! ! A3 A(5,1,6) 114.0552 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.5515 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.3524 -DE/DX = 0.0 ! ! A6 A(7,2,8) 117.5372 -DE/DX = 0.0 ! ! A7 A(4,3,9) 114.8415 -DE/DX = 0.0 ! ! A8 A(4,3,15) 122.0284 -DE/DX = 0.0 ! ! A9 A(9,3,15) 114.0203 -DE/DX = 0.0 ! ! A10 A(3,4,10) 115.1957 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.3521 -DE/DX = 0.0 ! ! A12 A(10,4,11) 116.0419 -DE/DX = 0.0 ! ! A13 A(4,11,12) 109.506 -DE/DX = 0.0 ! ! A14 A(4,11,13) 109.7454 -DE/DX = 0.0 ! ! A15 A(4,11,14) 110.4625 -DE/DX = 0.0 ! ! A16 A(12,11,13) 109.026 -DE/DX = 0.0 ! ! A17 A(12,11,14) 108.5828 -DE/DX = 0.0 ! ! A18 A(13,11,14) 109.4898 -DE/DX = 0.0 ! ! A19 A(3,15,16) 109.8243 -DE/DX = 0.0 ! ! A20 A(3,15,17) 110.371 -DE/DX = 0.0 ! ! A21 A(3,15,18) 109.6987 -DE/DX = 0.0 ! ! A22 A(16,15,17) 108.6591 -DE/DX = 0.0 ! ! A23 A(16,15,18) 108.8302 -DE/DX = 0.0 ! ! A24 A(17,15,18) 109.4283 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) -154.0152 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 4.2003 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) -6.5006 -DE/DX = 0.0 ! ! D4 D(6,1,2,8) 151.7149 -DE/DX = 0.0 ! ! D5 D(9,3,4,10) 2.3975 -DE/DX = 0.0 ! ! D6 D(9,3,4,11) 153.1316 -DE/DX = 0.0 ! ! D7 D(15,3,4,10) -142.5574 -DE/DX = 0.0 ! ! D8 D(15,3,4,11) 8.1767 -DE/DX = 0.0 ! ! D9 D(4,3,15,16) -176.4656 -DE/DX = 0.0 ! ! D10 D(4,3,15,17) -56.6876 -DE/DX = 0.0 ! ! D11 D(4,3,15,18) 63.964 -DE/DX = 0.0 ! ! D12 D(9,3,15,16) 38.3192 -DE/DX = 0.0 ! ! D13 D(9,3,15,17) 158.0973 -DE/DX = 0.0 ! ! D14 D(9,3,15,18) -81.2512 -DE/DX = 0.0 ! ! D15 D(3,4,11,12) 172.2234 -DE/DX = 0.0 ! ! D16 D(3,4,11,13) -68.133 -DE/DX = 0.0 ! ! D17 D(3,4,11,14) 52.6836 -DE/DX = 0.0 ! ! D18 D(10,4,11,12) -37.271 -DE/DX = 0.0 ! ! D19 D(10,4,11,13) 82.3727 -DE/DX = 0.0 ! ! D20 D(10,4,11,14) -156.8107 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061002 0.161338 -0.094646 0.661033 2 6 10061002 -0.338664 -0.091225 -0.694092 3 6 10061002 1.879769 0.109687 -0.660759 4 6 10061002 2.326936 0.134542 0.725045 5 1 10011000 -0.013927 0.763689 1.280237 6 1 10011000 0.209531 -1.020700 1.200675 7 1 10011000 -0.556380 -1.023063 -1.180422 8 1 10011000 -0.814440 0.791878 -1.077383 9 1 10011000 1.974690 -0.842195 -1.148360 10 1 10011000 2.738432 -0.790928 1.090604 11 6 10061003 2.827770 1.378965 1.380816 12 1 10011000 2.976944 1.192428 2.464666 13 1 10011000 3.796333 1.677501 0.928373 14 1 10011000 2.093800 2.202763 1.261472 15 6 10061003 2.058614 1.284464 -1.575260 16 1 10011000 1.590792 1.070404 -2.559097 17 1 10011000 1.579029 2.187133 -1.142919 18 1 10011000 3.140796 1.478534 -1.727784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444429 0.000000 3 C 2.177588 2.227761 0.000000 4 C 2.178633 3.028257 1.456375 0.000000 5 H 1.072786 2.175846 2.789493 2.486706 0.000000 6 H 1.072899 2.180500 2.744523 2.458498 1.800085 7 H 2.183584 1.073425 2.736420 3.644773 3.088946 8 H 2.181778 1.073846 2.810289 3.680908 2.489977 9 H 2.668516 2.474252 1.073706 2.141900 3.525840 10 H 2.703841 3.625361 2.148414 1.076781 3.166746 11 C 3.130411 4.061158 2.584144 1.493137 2.909283 12 H 3.582916 4.755920 3.484882 2.137268 3.245304 13 H 4.052797 4.781107 2.942210 2.140372 3.934075 14 H 3.061539 3.873434 2.849868 2.149337 2.552215 15 C 3.240772 2.901020 1.499466 2.585676 3.566580 16 H 3.710784 2.924111 2.147131 3.493327 4.172491 17 H 3.235831 3.011629 2.153765 2.874332 3.230385 18 H 4.130195 3.954656 2.145338 2.912911 4.417179 6 7 8 9 10 6 H 0.000000 7 H 2.501250 0.000000 8 H 3.086017 1.836089 0.000000 9 H 2.943742 2.537727 3.233339 0.000000 10 H 2.541703 4.008396 4.452903 2.366197 0.000000 11 C 3.556124 4.876695 4.433183 3.472467 2.191036 12 H 3.762205 5.538903 5.203955 4.265930 2.424590 13 H 4.496619 5.539511 5.105547 3.738993 2.690468 14 H 3.734284 4.836555 3.989824 3.885003 3.067073 15 C 4.054466 3.509811 2.957188 2.170706 3.446191 16 H 4.518460 3.300560 2.838696 2.407404 4.254639 17 H 4.202160 3.855741 2.771232 3.055062 3.898935 18 H 4.838838 4.497411 4.066745 2.661075 3.640833 11 12 13 14 15 11 C 0.000000 12 H 1.109856 0.000000 13 H 1.109929 1.807454 0.000000 14 H 1.109775 1.802331 1.812588 0.000000 15 C 3.055963 4.144007 3.072836 2.981871 0.000000 16 H 4.141043 5.212917 4.170783 4.016466 1.110232 17 H 2.929459 3.994781 3.076754 2.458929 1.109834 18 H 3.125906 4.205394 2.743080 3.249055 1.109975 16 17 18 16 H 0.000000 17 H 1.803547 0.000000 18 H 1.805593 1.811986 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3134509 2.8391023 2.0379188 This type of calculation cannot be archived. MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 14 minutes 19.0 seconds. File lengths (MBytes): RWF= 121 Int= 0 D2E= 0 Chk= 114 Scr= 1 Normal termination of Gaussian DV at Fri Jan 29 12:11:26 2010.