From a84999229d6b3314f401c2dfa155835cad2f75f0 Mon Sep 17 00:00:00 2001 From: Eric Berquist Date: Wed, 4 Jun 2025 21:41:17 -0400 Subject: [PATCH] Gaussian: constrained geometry optimization + frequencies From https://github.com/patonlab/GoodVibes/issues/72 Reported-by: Xinglong Zhang --- Gaussian/Gaussian16/goodvibes_72.log | 14963 +++++++++++++++++++++++++ regressionfiles.yaml | 1 + 2 files changed, 14964 insertions(+) create mode 100644 Gaussian/Gaussian16/goodvibes_72.log diff --git a/Gaussian/Gaussian16/goodvibes_72.log b/Gaussian/Gaussian16/goodvibes_72.log new file mode 100644 index 0000000..edf111a --- /dev/null +++ b/Gaussian/Gaussian16/goodvibes_72.log @@ -0,0 +1,14963 @@ + Entering Gaussian System, Link 0=/home/users/astar/bmsi/zhangx5/programs/g16/g16 + Input=/home/users/astar/bmsi/zhangx5/scratch/TS_5coord_L2_subst_opt/TS_5coord_L2_subst_opt.com + Output=/home/users/astar/bmsi/zhangx5/scratch/TS_5coord_L2_subst_opt/TS_5coord_L2_subst_opt.log + Initial command: + /home/users/astar/bmsi/zhangx5/programs/g16/l1.exe "/scratch/users/astar/bmsi/zhangx5/TS_5coord_L2_subst_opt/Gau-3697658.inp" -scrdir="/scratch/users/astar/bmsi/zhangx5/TS_5coord_L2_subst_opt/" + Entering Link 1 = /home/users/astar/bmsi/zhangx5/programs/g16/l1.exe PID= 3697660. + + Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + 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 16, Revision B.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 + 1-Feb-2024 + ****************************************** + %chk=TS_5coord_L2_subst_opt.chk + %nprocshared=64 + Will use up to 64 processors via shared memory. + %mem=64GB + ------------------------------------------------------- + # opt freq m06 def2svp scrf=(smd,solvent=chlorobenzene) + ------------------------------------------------------- + 1/18=20,19=15,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=14,74=-54/1,2,3; + 4//1; + 5/5=2,38=5,53=14/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=14,74=-54/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5,53=14/2; + 7//1,2,3,16; + 1/18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + ------------ + Gaussian job + ------------ + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Ni -1 -1.75672 -1.70676 0.31049 + P -1 -2.11853 0.56829 -0.12538 + O -1 -2.1751 1.99399 2.42428 + O -1 -4.68313 1.36132 -1.43701 + O -1 -2.37197 2.87376 -2.18037 + O -1 -1.50711 -1.73816 -1.76292 + O -1 0.18486 -1.13933 0.37933 + C -1 -4.47792 2.12587 -0.34584 + C -1 0.50034 0.10779 0.41154 + C -1 1.86908 0.50509 0.56887 + C -1 -3.31277 1.8478 0.39158 + C -1 -1.99664 0.57258 -1.97417 + C -1 -0.442 1.16711 0.26161 + C -1 -0.71223 -2.82682 -2.21155 + H -1 -1.26564 -3.44771 -2.93742 + H -1 -0.4691 -3.43254 -1.32901 + H -1 0.2258 -2.46087 -2.65473 + C -1 -5.56563 1.80034 -2.43219 + H -1 -5.41761 1.14822 -3.30575 + H -1 -5.35808 2.84513 -2.72942 + H -1 -6.62299 1.72672 -2.11834 + C -1 -5.36626 3.12738 0.06024 + H -1 -6.25295 3.36094 -0.53371 + C -1 2.21105 1.8464 0.64182 + H -1 3.26781 2.10449 0.77697 + C -1 1.26857 2.88897 0.52888 + C -1 -1.67489 2.76985 3.47928 + H -1 -0.76687 2.26592 3.84195 + H -1 -2.39061 2.85149 4.31779 + H -1 -1.40188 3.78708 3.14104 + C -1 -2.44207 4.0632 -2.91845 + H -1 -1.47042 4.32073 -3.37883 + H -1 -2.72083 4.85864 -2.21237 + H -1 -3.20795 4.01764 -3.71419 + C -1 -2.09135 1.71308 -2.79908 + C -1 -1.89112 1.62107 -4.18132 + H -1 -1.9717 2.50412 -4.81859 + C -1 -1.56523 0.38843 -4.74253 + H -1 -1.40569 0.31567 -5.82254 + C -1 -0.05617 2.51061 0.31723 + H -1 -0.83318 3.27168 0.18705 + C -1 -5.12706 3.80622 1.25325 + H -1 -5.81938 4.59083 1.57319 + C -1 -4.0444 3.47698 2.0625 + H -1 -3.89884 3.9785 3.02203 + C -1 -3.16961 2.46488 1.64885 + C -1 -1.63976 -0.64096 -2.57571 + C -1 -1.42821 -0.74691 -3.95559 + H -1 -1.16112 -1.70236 -4.41094 + C -1 -2.51544 -4.49497 0.59778 + C -1 -3.22028 -5.65995 0.31862 + C -1 -4.35345 -5.58122 -0.48513 + C -1 -4.73753 -4.33809 -0.98205 + C -1 -3.97245 -3.22415 -0.66138 + N -1 -2.88084 -3.29966 0.11503 + H -1 -4.93192 -6.47839 -0.72225 + H -1 -2.87743 -6.61224 0.72943 + H -1 -5.62089 -4.22546 -1.61463 + H -1 -4.23259 -2.22761 -1.03905 + C -1 -1.91175 -1.65789 2.20996 + H -1 -1.31691 -2.51838 2.58614 + H -1 -1.36804 -0.74741 2.52998 + Si -1 -3.59684 -1.6786 3.0214 + C -1 -4.26224 -3.43452 3.25385 + H -1 -3.49843 -4.1237 3.65638 + H -1 -5.10466 -3.42298 3.9695 + H -1 -4.64507 -3.86684 2.31281 + C -1 -3.43315 -0.91074 4.74198 + H -1 -2.69954 -1.45502 5.36274 + H -1 -3.08496 0.13525 4.66098 + H -1 -4.3958 -0.90461 5.28453 + C -1 -4.96088 -0.72041 2.13661 + H -1 -4.79258 0.37003 2.16759 + H -1 -5.07339 -1.01325 1.07773 + H -1 -5.92489 -0.91798 2.64081 + C -1 1.73643 4.34277 0.5858 + C -1 0.5791 5.32239 0.41772 + H -1 0.07122 5.19804 -0.55441 + H -1 -0.18007 5.2067 1.2111 + H -1 0.95129 6.36045 0.46569 + C -1 2.74319 4.60207 -0.54038 + H -1 3.10748 5.64522 -0.51346 + H -1 3.62442 3.94097 -0.46863 + H -1 2.27862 4.43088 -1.528 + C -1 2.40654 4.62148 1.93402 + H -1 3.28114 3.97076 2.10132 + H -1 2.75558 5.66841 1.99305 + H -1 1.7016 4.45107 2.76693 + P -1 3.04096 -0.88935 0.77599 + C -1 3.37173 -1.55318 -0.93487 + C -1 2.68087 -1.27836 -2.12293 + C -1 4.45964 -2.4507 -1.01833 + C -1 3.07925 -1.8413 -3.34439 + C -1 4.88683 -2.98617 -2.23558 + C -1 4.18463 -2.67815 -3.40044 + H -1 2.49991 -1.60103 -4.24288 + H -1 5.74765 -3.65876 -2.27263 + H -1 4.50105 -3.10916 -4.35523 + C -1 4.66162 -0.00978 1.04212 + C -1 5.28185 -0.16495 2.29963 + C -1 5.37302 0.68759 0.04544 + C -1 6.57392 0.32453 2.5425 + C -1 6.67199 1.16643 0.27359 + C -1 7.25449 0.97717 1.52098 + H -1 7.04897 0.19831 3.51725 + H -1 7.21655 1.69956 -0.50872 + H -1 8.26418 1.35706 1.70603 + O -1 4.57131 -0.81426 3.24176 + O -1 4.74542 0.88376 -1.13303 + O -1 5.07017 -2.74185 0.154 + O -1 1.58535 -0.47074 -2.12096 + C -1 5.14135 -1.06085 4.49616 + H -1 5.38434 -0.12712 5.03586 + H -1 4.39628 -1.61586 5.08284 + H -1 6.05738 -1.67607 4.42331 + C -1 5.49385 1.21606 -2.2695 + H -1 5.91434 2.23734 -2.21647 + H -1 6.32024 0.4999 -2.43849 + H -1 4.81003 1.17383 -3.13036 + C -1 6.42365 -3.09844 0.15541 + H -1 6.76655 -3.06666 1.20057 + H -1 6.59617 -4.1204 -0.23005 + H -1 7.03081 -2.38764 -0.43764 + C -1 1.72758 0.79914 -2.70633 + H -1 1.9736 0.73961 -3.78512 + H -1 0.76091 1.31754 -2.59943 + H -1 2.50364 1.39201 -2.18808 + C 0 -1.25849 -4.52183 1.48713 + H 0 -0.46398 -3.99832 0.99765 + H 0 -1.47351 -4.04956 2.42288 + H 0 -0.96465 -5.53627 1.6588 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! X1 R(1,-1) -1.7567 Frozen ! + ! Y1 R(1,-2) -1.7068 Frozen ! + ! Z1 R(1,-3) 0.3105 Frozen ! + ! X2 R(2,-1) -2.1185 Frozen ! + ! Y2 R(2,-2) 0.5683 Frozen ! + ! Z2 R(2,-3) -0.1254 Frozen ! + ! X3 R(3,-1) -2.1751 Frozen ! + ! Y3 R(3,-2) 1.994 Frozen ! + ! Z3 R(3,-3) 2.4243 Frozen ! + ! X4 R(4,-1) -4.6831 Frozen ! + ! Y4 R(4,-2) 1.3613 Frozen ! + ! Z4 R(4,-3) -1.437 Frozen ! + ! X5 R(5,-1) -2.372 Frozen ! + ! Y5 R(5,-2) 2.8738 Frozen ! + ! Z5 R(5,-3) -2.1804 Frozen ! + ! X6 R(6,-1) -1.5071 Frozen ! + ! Y6 R(6,-2) -1.7382 Frozen ! + ! Z6 R(6,-3) -1.7629 Frozen ! + ! X7 R(7,-1) 0.1849 Frozen ! + ! Y7 R(7,-2) -1.1393 Frozen ! + ! Z7 R(7,-3) 0.3793 Frozen ! + ! X8 R(8,-1) -4.4779 Frozen ! + ! Y8 R(8,-2) 2.1259 Frozen ! + ! Z8 R(8,-3) -0.3458 Frozen ! + ! X9 R(9,-1) 0.5003 Frozen ! + ! Y9 R(9,-2) 0.1078 Frozen ! + ! Z9 R(9,-3) 0.4115 Frozen ! + ! X10 R(10,-1) 1.8691 Frozen ! + ! Y10 R(10,-2) 0.5051 Frozen ! + ! Z10 R(10,-3) 0.5689 Frozen ! + ! X11 R(11,-1) -3.3128 Frozen ! + ! Y11 R(11,-2) 1.8478 Frozen ! + ! Z11 R(11,-3) 0.3916 Frozen ! + ! X12 R(12,-1) -1.9966 Frozen ! + ! Y12 R(12,-2) 0.5726 Frozen ! + ! Z12 R(12,-3) -1.9742 Frozen ! + ! X13 R(13,-1) -0.442 Frozen ! + ! Y13 R(13,-2) 1.1671 Frozen ! + ! Z13 R(13,-3) 0.2616 Frozen ! + ! X14 R(14,-1) -0.7122 Frozen ! + ! Y14 R(14,-2) -2.8268 Frozen ! + ! Z14 R(14,-3) -2.2116 Frozen ! + ! X15 R(15,-1) -1.2656 Frozen ! + ! Y15 R(15,-2) -3.4477 Frozen ! + ! Z15 R(15,-3) -2.9374 Frozen ! + ! X16 R(16,-1) -0.4691 Frozen ! + ! Y16 R(16,-2) -3.4325 Frozen ! + ! Z16 R(16,-3) -1.329 Frozen ! + ! X17 R(17,-1) 0.2258 Frozen ! + ! Y17 R(17,-2) -2.4609 Frozen ! + ! Z17 R(17,-3) -2.6547 Frozen ! + ! X18 R(18,-1) -5.5656 Frozen ! + ! Y18 R(18,-2) 1.8003 Frozen ! + ! Z18 R(18,-3) -2.4322 Frozen ! + ! X19 R(19,-1) -5.4176 Frozen ! + ! Y19 R(19,-2) 1.1482 Frozen ! + ! Z19 R(19,-3) -3.3058 Frozen ! + ! X20 R(20,-1) -5.3581 Frozen ! + ! Y20 R(20,-2) 2.8451 Frozen ! + ! Z20 R(20,-3) -2.7294 Frozen ! + ! X21 R(21,-1) -6.623 Frozen ! + ! Y21 R(21,-2) 1.7267 Frozen ! + ! Z21 R(21,-3) -2.1183 Frozen ! + ! X22 R(22,-1) -5.3663 Frozen ! + ! Y22 R(22,-2) 3.1274 Frozen ! + ! Z22 R(22,-3) 0.0602 Frozen ! + ! X23 R(23,-1) -6.2529 Frozen ! + ! Y23 R(23,-2) 3.3609 Frozen ! + ! Z23 R(23,-3) -0.5337 Frozen ! + ! X24 R(24,-1) 2.2111 Frozen ! + ! Y24 R(24,-2) 1.8464 Frozen ! + ! Z24 R(24,-3) 0.6418 Frozen ! + ! X25 R(25,-1) 3.2678 Frozen ! + ! Y25 R(25,-2) 2.1045 Frozen ! + ! Z25 R(25,-3) 0.777 Frozen ! + ! X26 R(26,-1) 1.2686 Frozen ! + ! Y26 R(26,-2) 2.889 Frozen ! + ! Z26 R(26,-3) 0.5289 Frozen ! + ! X27 R(27,-1) -1.6749 Frozen ! + ! Y27 R(27,-2) 2.7698 Frozen ! + ! Z27 R(27,-3) 3.4793 Frozen ! + ! X28 R(28,-1) -0.7669 Frozen ! + ! Y28 R(28,-2) 2.2659 Frozen ! + ! Z28 R(28,-3) 3.842 Frozen ! + ! X29 R(29,-1) -2.3906 Frozen ! + ! Y29 R(29,-2) 2.8515 Frozen ! + ! Z29 R(29,-3) 4.3178 Frozen ! + ! X30 R(30,-1) -1.4019 Frozen ! + ! Y30 R(30,-2) 3.7871 Frozen ! + ! Z30 R(30,-3) 3.141 Frozen ! + ! X31 R(31,-1) -2.4421 Frozen ! + ! Y31 R(31,-2) 4.0632 Frozen ! + ! Z31 R(31,-3) -2.9184 Frozen ! + ! X32 R(32,-1) -1.4704 Frozen ! + ! Y32 R(32,-2) 4.3207 Frozen ! + ! Z32 R(32,-3) -3.3788 Frozen ! + ! X33 R(33,-1) -2.7208 Frozen ! + ! Y33 R(33,-2) 4.8586 Frozen ! + ! Z33 R(33,-3) -2.2124 Frozen ! + ! X34 R(34,-1) -3.208 Frozen ! + ! Y34 R(34,-2) 4.0176 Frozen ! + ! Z34 R(34,-3) -3.7142 Frozen ! + ! X35 R(35,-1) -2.0913 Frozen ! + ! Y35 R(35,-2) 1.7131 Frozen ! + ! Z35 R(35,-3) -2.7991 Frozen ! + ! X36 R(36,-1) -1.8911 Frozen ! + ! Y36 R(36,-2) 1.6211 Frozen ! + ! Z36 R(36,-3) -4.1813 Frozen ! + ! X37 R(37,-1) -1.9717 Frozen ! + ! Y37 R(37,-2) 2.5041 Frozen ! + ! Z37 R(37,-3) -4.8186 Frozen ! + ! X38 R(38,-1) -1.5652 Frozen ! + ! Y38 R(38,-2) 0.3884 Frozen ! + ! Z38 R(38,-3) -4.7425 Frozen ! + ! X39 R(39,-1) -1.4057 Frozen ! + ! Y39 R(39,-2) 0.3157 Frozen ! + ! Z39 R(39,-3) -5.8225 Frozen ! + ! X40 R(40,-1) -0.0562 Frozen ! + ! Y40 R(40,-2) 2.5106 Frozen ! + ! Z40 R(40,-3) 0.3172 Frozen ! + ! X41 R(41,-1) -0.8332 Frozen ! + ! Y41 R(41,-2) 3.2717 Frozen ! + ! Z41 R(41,-3) 0.1871 Frozen ! + ! X42 R(42,-1) -5.1271 Frozen ! + ! Y42 R(42,-2) 3.8062 Frozen ! + ! Z42 R(42,-3) 1.2533 Frozen ! + ! X43 R(43,-1) -5.8194 Frozen ! + ! Y43 R(43,-2) 4.5908 Frozen ! + ! Z43 R(43,-3) 1.5732 Frozen ! + ! X44 R(44,-1) -4.0444 Frozen ! + ! Y44 R(44,-2) 3.477 Frozen ! + ! Z44 R(44,-3) 2.0625 Frozen ! + ! X45 R(45,-1) -3.8988 Frozen ! + ! Y45 R(45,-2) 3.9785 Frozen ! + ! Z45 R(45,-3) 3.022 Frozen ! + ! X46 R(46,-1) -3.1696 Frozen ! + ! Y46 R(46,-2) 2.4649 Frozen ! + ! Z46 R(46,-3) 1.6488 Frozen ! + ! X47 R(47,-1) -1.6398 Frozen ! + ! Y47 R(47,-2) -0.641 Frozen ! + ! Z47 R(47,-3) -2.5757 Frozen ! + ! X48 R(48,-1) -1.4282 Frozen ! + ! Y48 R(48,-2) -0.7469 Frozen ! + ! Z48 R(48,-3) -3.9556 Frozen ! + ! X49 R(49,-1) -1.1611 Frozen ! + ! Y49 R(49,-2) -1.7024 Frozen ! + ! Z49 R(49,-3) -4.4109 Frozen ! + ! X50 R(50,-1) -2.5154 Frozen ! + ! Y50 R(50,-2) -4.495 Frozen ! + ! Z50 R(50,-3) 0.5978 Frozen ! + ! X51 R(51,-1) -3.2203 Frozen ! + ! Y51 R(51,-2) -5.66 Frozen ! + ! Z51 R(51,-3) 0.3186 Frozen ! + ! X52 R(52,-1) -4.3535 Frozen ! + ! Y52 R(52,-2) -5.5812 Frozen ! + ! Z52 R(52,-3) -0.4851 Frozen ! + ! X53 R(53,-1) -4.7375 Frozen ! + ! Y53 R(53,-2) -4.3381 Frozen ! + ! Z53 R(53,-3) -0.9821 Frozen ! + ! X54 R(54,-1) -3.9725 Frozen ! + ! Y54 R(54,-2) -3.2242 Frozen ! + ! Z54 R(54,-3) -0.6614 Frozen ! + ! X55 R(55,-1) -2.8808 Frozen ! + ! Y55 R(55,-2) -3.2997 Frozen ! + ! Z55 R(55,-3) 0.115 Frozen ! + ! X56 R(56,-1) -4.9319 Frozen ! + ! Y56 R(56,-2) -6.4784 Frozen ! + ! Z56 R(56,-3) -0.7223 Frozen ! + ! X57 R(57,-1) -2.8774 Frozen ! + ! Y57 R(57,-2) -6.6122 Frozen ! + ! Z57 R(57,-3) 0.7294 Frozen ! + ! X58 R(58,-1) -5.6209 Frozen ! + ! Y58 R(58,-2) -4.2255 Frozen ! + ! Z58 R(58,-3) -1.6146 Frozen ! + ! X59 R(59,-1) -4.2326 Frozen ! + ! Y59 R(59,-2) -2.2276 Frozen ! + ! Z59 R(59,-3) -1.0391 Frozen ! + ! X60 R(60,-1) -1.9118 Frozen ! + ! Y60 R(60,-2) -1.6579 Frozen ! + ! Z60 R(60,-3) 2.21 Frozen ! + ! X61 R(61,-1) -1.3169 Frozen ! + ! Y61 R(61,-2) -2.5184 Frozen ! + ! Z61 R(61,-3) 2.5861 Frozen ! + ! X62 R(62,-1) -1.368 Frozen ! + ! Y62 R(62,-2) -0.7474 Frozen ! + ! Z62 R(62,-3) 2.53 Frozen ! + ! X63 R(63,-1) -3.5968 Frozen ! + ! Y63 R(63,-2) -1.6786 Frozen ! + ! Z63 R(63,-3) 3.0214 Frozen ! + ! X64 R(64,-1) -4.2622 Frozen ! + ! Y64 R(64,-2) -3.4345 Frozen ! + ! Z64 R(64,-3) 3.2538 Frozen ! + ! X65 R(65,-1) -3.4984 Frozen ! + ! Y65 R(65,-2) -4.1237 Frozen ! + ! Z65 R(65,-3) 3.6564 Frozen ! + ! X66 R(66,-1) -5.1047 Frozen ! + ! Y66 R(66,-2) -3.423 Frozen ! + ! Z66 R(66,-3) 3.9695 Frozen ! + ! X67 R(67,-1) -4.6451 Frozen ! + ! Y67 R(67,-2) -3.8668 Frozen ! + ! Z67 R(67,-3) 2.3128 Frozen ! + ! X68 R(68,-1) -3.4332 Frozen ! + ! Y68 R(68,-2) -0.9107 Frozen ! + ! Z68 R(68,-3) 4.742 Frozen ! + ! X69 R(69,-1) -2.6995 Frozen ! + ! Y69 R(69,-2) -1.455 Frozen ! + ! Z69 R(69,-3) 5.3627 Frozen ! + ! X70 R(70,-1) -3.085 Frozen ! + ! Y70 R(70,-2) 0.1352 Frozen ! + ! Z70 R(70,-3) 4.661 Frozen ! + ! X71 R(71,-1) -4.3958 Frozen ! + ! Y71 R(71,-2) -0.9046 Frozen ! + ! Z71 R(71,-3) 5.2845 Frozen ! + ! X72 R(72,-1) -4.9609 Frozen ! + ! Y72 R(72,-2) -0.7204 Frozen ! + ! Z72 R(72,-3) 2.1366 Frozen ! + ! X73 R(73,-1) -4.7926 Frozen ! + ! Y73 R(73,-2) 0.37 Frozen ! + ! Z73 R(73,-3) 2.1676 Frozen ! + ! X74 R(74,-1) -5.0734 Frozen ! + ! Y74 R(74,-2) -1.0132 Frozen ! + ! Z74 R(74,-3) 1.0777 Frozen ! + ! X75 R(75,-1) -5.9249 Frozen ! + ! Y75 R(75,-2) -0.918 Frozen ! + ! Z75 R(75,-3) 2.6408 Frozen ! + ! X76 R(76,-1) 1.7364 Frozen ! + ! Y76 R(76,-2) 4.3428 Frozen ! + ! Z76 R(76,-3) 0.5858 Frozen ! + ! X77 R(77,-1) 0.5791 Frozen ! + ! Y77 R(77,-2) 5.3224 Frozen ! + ! Z77 R(77,-3) 0.4177 Frozen ! + ! X78 R(78,-1) 0.0712 Frozen ! + ! Y78 R(78,-2) 5.198 Frozen ! + ! Z78 R(78,-3) -0.5544 Frozen ! + ! X79 R(79,-1) -0.1801 Frozen ! + ! Y79 R(79,-2) 5.2067 Frozen ! + ! Z79 R(79,-3) 1.2111 Frozen ! + ! X80 R(80,-1) 0.9513 Frozen ! + ! Y80 R(80,-2) 6.3605 Frozen ! + ! Z80 R(80,-3) 0.4657 Frozen ! + ! X81 R(81,-1) 2.7432 Frozen ! + ! Y81 R(81,-2) 4.6021 Frozen ! + ! Z81 R(81,-3) -0.5404 Frozen ! + ! X82 R(82,-1) 3.1075 Frozen ! + ! Y82 R(82,-2) 5.6452 Frozen ! + ! Z82 R(82,-3) -0.5135 Frozen ! + ! X83 R(83,-1) 3.6244 Frozen ! + ! Y83 R(83,-2) 3.941 Frozen ! + ! Z83 R(83,-3) -0.4686 Frozen ! + ! X84 R(84,-1) 2.2786 Frozen ! + ! Y84 R(84,-2) 4.4309 Frozen ! + ! Z84 R(84,-3) -1.528 Frozen ! + ! X85 R(85,-1) 2.4065 Frozen ! + ! Y85 R(85,-2) 4.6215 Frozen ! + ! Z85 R(85,-3) 1.934 Frozen ! + ! X86 R(86,-1) 3.2811 Frozen ! + ! Y86 R(86,-2) 3.9708 Frozen ! + ! Z86 R(86,-3) 2.1013 Frozen ! + ! X87 R(87,-1) 2.7556 Frozen ! + ! Y87 R(87,-2) 5.6684 Frozen ! + ! Z87 R(87,-3) 1.993 Frozen ! + ! X88 R(88,-1) 1.7016 Frozen ! + ! Y88 R(88,-2) 4.4511 Frozen ! + ! Z88 R(88,-3) 2.7669 Frozen ! + ! X89 R(89,-1) 3.041 Frozen ! + ! Y89 R(89,-2) -0.8893 Frozen ! + ! Z89 R(89,-3) 0.776 Frozen ! + ! X90 R(90,-1) 3.3717 Frozen ! + ! Y90 R(90,-2) -1.5532 Frozen ! + ! Z90 R(90,-3) -0.9349 Frozen ! + ! X91 R(91,-1) 2.6809 Frozen ! + ! Y91 R(91,-2) -1.2784 Frozen ! + ! Z91 R(91,-3) -2.1229 Frozen ! + ! X92 R(92,-1) 4.4596 Frozen ! + ! Y92 R(92,-2) -2.4507 Frozen ! + ! Z92 R(92,-3) -1.0183 Frozen ! + ! X93 R(93,-1) 3.0793 Frozen ! + ! Y93 R(93,-2) -1.8413 Frozen ! + ! Z93 R(93,-3) -3.3444 Frozen ! + ! X94 R(94,-1) 4.8868 Frozen ! + ! Y94 R(94,-2) -2.9862 Frozen ! + ! Z94 R(94,-3) -2.2356 Frozen ! + ! X95 R(95,-1) 4.1846 Frozen ! + ! Y95 R(95,-2) -2.6782 Frozen ! + ! Z95 R(95,-3) -3.4004 Frozen ! + ! X96 R(96,-1) 2.4999 Frozen ! + ! Y96 R(96,-2) -1.601 Frozen ! + ! Z96 R(96,-3) -4.2429 Frozen ! + ! X97 R(97,-1) 5.7476 Frozen ! + ! Y97 R(97,-2) -3.6588 Frozen ! + ! Z97 R(97,-3) -2.2726 Frozen ! + ! X98 R(98,-1) 4.501 Frozen ! + ! Y98 R(98,-2) -3.1092 Frozen ! + ! Z98 R(98,-3) -4.3552 Frozen ! + ! X99 R(99,-1) 4.6616 Frozen ! + ! Y99 R(99,-2) -0.0098 Frozen ! + ! Z99 R(99,-3) 1.0421 Frozen ! + ! X100 R(100,-1) 5.2819 Frozen ! + ! Y100 R(100,-2) -0.1649 Frozen ! + ! Z100 R(100,-3) 2.2996 Frozen ! + ! X101 R(101,-1) 5.373 Frozen ! + ! Y101 R(101,-2) 0.6876 Frozen ! + ! Z101 R(101,-3) 0.0454 Frozen ! + ! X102 R(102,-1) 6.5739 Frozen ! + ! Y102 R(102,-2) 0.3245 Frozen ! + ! Z102 R(102,-3) 2.5425 Frozen ! + ! X103 R(103,-1) 6.672 Frozen ! + ! Y103 R(103,-2) 1.1664 Frozen ! + ! Z103 R(103,-3) 0.2736 Frozen ! + ! X104 R(104,-1) 7.2545 Frozen ! + ! Y104 R(104,-2) 0.9772 Frozen ! + ! Z104 R(104,-3) 1.521 Frozen ! + ! X105 R(105,-1) 7.049 Frozen ! + ! Y105 R(105,-2) 0.1983 Frozen ! + ! Z105 R(105,-3) 3.5172 Frozen ! + ! X106 R(106,-1) 7.2165 Frozen ! + ! Y106 R(106,-2) 1.6996 Frozen ! + ! Z106 R(106,-3) -0.5087 Frozen ! + ! X107 R(107,-1) 8.2642 Frozen ! + ! Y107 R(107,-2) 1.3571 Frozen ! + ! Z107 R(107,-3) 1.706 Frozen ! + ! X108 R(108,-1) 4.5713 Frozen ! + ! Y108 R(108,-2) -0.8143 Frozen ! + ! Z108 R(108,-3) 3.2418 Frozen ! + ! X109 R(109,-1) 4.7454 Frozen ! + ! Y109 R(109,-2) 0.8838 Frozen ! + ! Z109 R(109,-3) -1.133 Frozen ! + ! X110 R(110,-1) 5.0702 Frozen ! + ! Y110 R(110,-2) -2.7419 Frozen ! + ! Z110 R(110,-3) 0.154 Frozen ! + ! X111 R(111,-1) 1.5854 Frozen ! + ! Y111 R(111,-2) -0.4707 Frozen ! + ! Z111 R(111,-3) -2.121 Frozen ! + ! X112 R(112,-1) 5.1414 Frozen ! + ! Y112 R(112,-2) -1.0608 Frozen ! + ! Z112 R(112,-3) 4.4962 Frozen ! + ! X113 R(113,-1) 5.3843 Frozen ! + ! Y113 R(113,-2) -0.1271 Frozen ! + ! Z113 R(113,-3) 5.0359 Frozen ! + ! X114 R(114,-1) 4.3963 Frozen ! + ! Y114 R(114,-2) -1.6159 Frozen ! + ! Z114 R(114,-3) 5.0828 Frozen ! + ! X115 R(115,-1) 6.0574 Frozen ! + ! Y115 R(115,-2) -1.6761 Frozen ! + ! Z115 R(115,-3) 4.4233 Frozen ! + ! X116 R(116,-1) 5.4938 Frozen ! + ! Y116 R(116,-2) 1.2161 Frozen ! + ! Z116 R(116,-3) -2.2695 Frozen ! + ! X117 R(117,-1) 5.9143 Frozen ! + ! Y117 R(117,-2) 2.2373 Frozen ! + ! Z117 R(117,-3) -2.2165 Frozen ! + ! X118 R(118,-1) 6.3202 Frozen ! + ! Y118 R(118,-2) 0.4999 Frozen ! + ! Z118 R(118,-3) -2.4385 Frozen ! + ! X119 R(119,-1) 4.81 Frozen ! + ! Y119 R(119,-2) 1.1738 Frozen ! + ! Z119 R(119,-3) -3.1304 Frozen ! + ! X120 R(120,-1) 6.4237 Frozen ! + ! Y120 R(120,-2) -3.0984 Frozen ! + ! Z120 R(120,-3) 0.1554 Frozen ! + ! X121 R(121,-1) 6.7665 Frozen ! + ! Y121 R(121,-2) -3.0667 Frozen ! + ! Z121 R(121,-3) 1.2006 Frozen ! + ! X122 R(122,-1) 6.5962 Frozen ! + ! Y122 R(122,-2) -4.1204 Frozen ! + ! Z122 R(122,-3) -0.23 Frozen ! + ! X123 R(123,-1) 7.0308 Frozen ! + ! Y123 R(123,-2) -2.3876 Frozen ! + ! Z123 R(123,-3) -0.4376 Frozen ! + ! X124 R(124,-1) 1.7276 Frozen ! + ! Y124 R(124,-2) 0.7991 Frozen ! + ! Z124 R(124,-3) -2.7063 Frozen ! + ! X125 R(125,-1) 1.9736 Frozen ! + ! Y125 R(125,-2) 0.7396 Frozen ! + ! Z125 R(125,-3) -3.7851 Frozen ! + ! X126 R(126,-1) 0.7609 Frozen ! + ! Y126 R(126,-2) 1.3175 Frozen ! + ! Z126 R(126,-3) -2.5994 Frozen ! + ! X127 R(127,-1) 2.5036 Frozen ! + ! Y127 R(127,-2) 1.392 Frozen ! + ! Z127 R(127,-3) -2.1881 Frozen ! + ! R1 R(50,128) 1.54 estimate D2E/DX2 ! + ! R2 R(128,129) 1.07 estimate D2E/DX2 ! + ! R3 R(128,130) 1.07 estimate D2E/DX2 ! + ! R4 R(128,131) 1.07 estimate D2E/DX2 ! + ! A1 A(51,50,128) 121.0148 estimate D2E/DX2 ! + ! A2 A(55,50,128) 116.5012 estimate D2E/DX2 ! + ! A3 A(50,128,129) 109.4712 estimate D2E/DX2 ! + ! A4 A(50,128,130) 109.4712 estimate D2E/DX2 ! + ! A5 A(50,128,131) 109.4712 estimate D2E/DX2 ! + ! A6 A(129,128,130) 109.4713 estimate D2E/DX2 ! + ! A7 A(129,128,131) 109.4712 estimate D2E/DX2 ! + ! A8 A(130,128,131) 109.4712 estimate D2E/DX2 ! + ! D1 D(128,50,51,52) 179.6897 estimate D2E/DX2 ! + ! D2 D(128,50,51,57) -0.3708 estimate D2E/DX2 ! + ! D3 D(128,50,55,1) 8.2581 estimate D2E/DX2 ! + ! D4 D(128,50,55,54) -179.7713 estimate D2E/DX2 ! + ! D5 D(51,50,128,129) 130.334 estimate D2E/DX2 ! + ! D6 D(51,50,128,130) -109.666 estimate D2E/DX2 ! + ! D7 D(51,50,128,131) 10.334 estimate D2E/DX2 ! + ! D8 D(55,50,128,129) -49.5397 estimate D2E/DX2 ! + ! D9 D(55,50,128,130) 70.4603 estimate D2E/DX2 ! + ! D10 D(55,50,128,131) -169.5397 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 413 maximum allowed number of steps= 786. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C52H65NNiO9P2Si + Framework group C1[X(C52H65NNiO9P2Si)] + Deg. of freedom 387 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 28 0 1.759877 -1.630126 -0.196899 + 2 15 0 2.093737 0.668406 0.122537 + 3 8 0 2.142402 1.961913 -2.496822 + 4 8 0 4.644478 1.557873 1.398863 + 5 8 0 2.313384 3.079145 2.057090 + 6 8 0 1.503600 -1.557989 1.874675 + 7 8 0 -0.187918 -1.089882 -0.300231 + 8 6 0 4.434112 2.262939 0.269290 + 9 6 0 -0.517765 0.150133 -0.397344 + 10 6 0 -1.890486 0.522680 -0.578700 + 11 6 0 3.274783 1.933673 -0.456126 + 12 6 0 1.965521 0.766160 1.968316 + 13 6 0 0.411687 1.226785 -0.299387 + 14 6 0 0.719907 -2.631474 2.376412 + 15 1 0 1.278025 -3.207719 3.134764 + 16 1 0 0.486837 -3.284520 1.525474 + 17 1 0 -0.223806 -2.254333 2.797580 + 18 6 0 5.518425 2.057767 2.372648 + 19 1 0 5.375034 1.449646 3.278135 + 20 1 0 5.297739 3.113924 2.615231 + 21 1 0 6.577634 1.980595 2.065954 + 22 6 0 5.312126 3.252678 -0.185209 + 23 1 0 6.194013 3.526847 0.398439 + 24 6 0 -2.247773 1.854357 -0.721411 + 25 1 0 -3.306989 2.092700 -0.872594 + 26 6 0 -1.317857 2.912382 -0.659537 + 27 6 0 1.636795 2.676647 -3.591677 + 28 1 0 0.735936 2.144111 -3.930526 + 29 1 0 2.354368 2.723571 -4.431271 + 30 1 0 1.350834 3.706620 -3.306908 + 31 6 0 2.367144 4.305649 2.733283 + 32 1 0 1.391009 4.575007 3.177111 + 33 1 0 2.639044 5.067022 1.988058 + 34 1 0 3.130801 4.310023 3.532459 + 35 6 0 2.044170 1.948530 2.733813 + 36 6 0 1.840327 1.925249 4.118388 + 37 1 0 1.908475 2.840733 4.709683 + 38 6 0 1.526875 0.719281 4.741262 + 39 1 0 1.364522 0.700182 5.823136 + 40 6 0 0.010467 2.561014 -0.425033 + 41 1 0 0.778127 3.336862 -0.331946 + 42 6 0 5.069101 3.866513 -1.412181 + 43 1 0 5.753347 4.641775 -1.770059 + 44 6 0 3.993097 3.483440 -2.206472 + 45 1 0 3.844979 3.933297 -3.190907 + 46 6 0 3.128727 2.483675 -1.743826 + 47 6 0 1.620730 -0.419022 2.630399 + 48 6 0 1.405734 -0.456488 4.013305 + 49 1 0 1.148227 -1.390390 4.516384 + 50 6 0 2.551922 -4.420266 -0.338464 + 51 6 0 3.269295 -5.561004 0.002133 + 52 6 0 4.398741 -5.427773 0.803946 + 53 6 0 4.766654 -4.156333 1.237430 + 54 6 0 3.989778 -3.069417 0.857822 + 55 7 0 2.901766 -3.197538 0.083265 + 56 1 0 4.986785 -6.304711 1.088460 + 57 1 0 2.938931 -6.537099 -0.360171 + 58 1 0 5.646492 -4.000986 1.865854 + 59 1 0 4.237027 -2.051803 1.184530 + 60 6 0 1.920783 -1.676993 -2.095934 + 61 1 0 1.337259 -2.562610 -2.429083 + 62 1 0 1.367616 -0.790610 -2.463818 + 63 14 0 3.608744 -1.719478 -2.900519 + 64 6 0 4.295296 -3.477051 -3.040605 + 65 1 0 3.540914 -4.194941 -3.409341 + 66 1 0 5.139949 -3.492343 -3.753541 + 67 1 0 4.679922 -3.855956 -2.077534 + 68 6 0 3.441997 -1.042933 -4.658725 + 69 1 0 2.716867 -1.626964 -5.252759 + 70 1 0 3.081396 0.001656 -4.632541 + 71 1 0 4.406343 -1.053318 -5.198185 + 72 6 0 4.958542 -0.701130 -2.062315 + 73 1 0 4.777687 0.384217 -2.149732 + 74 1 0 5.070851 -0.937883 -0.989473 + 75 1 0 5.926489 -0.912948 -2.552999 + 76 6 0 -1.802381 4.355726 -0.792372 + 77 6 0 -0.657094 5.356253 -0.671599 + 78 1 0 -0.151106 5.287959 0.307055 + 79 1 0 0.106057 5.208942 -1.455860 + 80 1 0 -1.041162 6.386027 -0.773864 + 81 6 0 -2.815914 4.660616 0.316177 + 82 1 0 -3.192202 5.696645 0.234688 + 83 1 0 -3.689152 3.986370 0.276018 + 84 1 0 -2.352740 4.545838 1.312584 + 85 6 0 -2.471101 4.556956 -2.154996 + 86 1 0 -3.337512 3.888241 -2.291094 + 87 1 0 -2.832080 5.595291 -2.268701 + 88 1 0 -1.761404 4.352328 -2.976080 + 89 15 0 -3.045367 -0.894256 -0.717191 + 90 6 0 -3.374216 -1.473248 1.024571 + 91 6 0 -2.690640 -1.129683 2.198877 + 92 6 0 -4.451894 -2.378054 1.150979 + 93 6 0 -3.086600 -1.633837 3.446521 + 94 6 0 -4.876972 -2.855329 2.392933 + 95 6 0 -4.182359 -2.479669 3.542396 + 96 1 0 -2.513145 -1.340953 4.333103 + 97 1 0 -5.730036 -3.535221 2.462070 + 98 1 0 -4.496989 -2.864793 4.517173 + 99 6 0 -4.675225 -0.048659 -1.032690 + 100 6 0 -5.289340 -0.275472 -2.282293 + 101 6 0 -5.398063 0.690514 -0.075144 + 102 6 0 -6.586172 0.185639 -2.553599 + 103 6 0 -6.701733 1.141684 -0.331219 + 104 6 0 -7.277753 0.881791 -1.568865 + 105 1 0 -7.056409 0.003958 -3.521905 + 106 1 0 -7.255101 1.707815 0.421145 + 107 1 0 -8.291154 1.239759 -1.776005 + 108 8 0 -4.568097 -0.963871 -3.187842 + 109 8 0 -4.776798 0.954300 1.093447 + 110 8 0 -5.055020 -2.736168 -0.006545 + 111 8 0 -1.604580 -0.310374 2.158489 + 112 6 0 -5.130972 -1.281227 -4.429507 + 113 1 0 -5.382962 -0.379361 -5.017132 + 114 1 0 -4.377512 -1.856803 -4.984815 + 115 1 0 -6.040025 -1.902644 -4.327709 + 116 6 0 -5.532892 1.335658 2.209249 + 117 1 0 -5.965040 2.347850 2.102653 + 118 1 0 -6.351478 0.619435 2.412492 + 119 1 0 -4.851563 1.345731 3.073052 + 120 6 0 -6.404250 -3.108284 0.006576 + 121 1 0 -6.743936 -3.134229 -1.039794 + 122 1 0 -6.566192 -4.111070 0.443539 + 123 1 0 -7.021639 -2.375180 0.560628 + 124 6 0 -1.763537 0.986114 2.677451 + 125 1 0 -2.012516 0.979142 3.757187 + 126 1 0 -0.802607 1.509695 2.546763 + 127 1 0 -2.544676 1.542416 2.127266 + 128 6 0 1.298398 -4.507553 -1.228778 + 129 1 0 0.496200 -3.969007 -0.769053 + 130 1 0 1.511089 -4.081441 -2.186949 + 131 1 0 1.016950 -5.532859 -1.348927 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0471945 0.0294672 0.0263511 + Standard basis: def2SVP (5D, 7F) + There are 1348 symmetry adapted cartesian basis functions of A symmetry. + There are 1278 symmetry adapted basis functions of A symmetry. + 1278 basis functions, 2197 primitive gaussians, 1348 cartesian basis functions + 264 alpha electrons 264 beta electrons + nuclear repulsion energy 13938.9240794623 Hartrees. + NAtoms= 131 NActive= 131 NUniq= 131 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 131. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 13938.9085055097 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 181503 NPrTT= 665238 LenC2= 136716 LenP2D= 304217. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + Number of processors reduced to 50 by ecpmxn. + NBasis= 1278 RedAO= T EigKep= 1.72D-04 NBF= 1278 + NBsUse= 1278 1.00D-06 EigRej= -1.00D+00 NBFU= 1278 + ExpMin= 3.81D-02 ExpMax= 7.11D+04 ExpMxC= 1.07D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 196830000. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.57D-14 for 1011. + Iteration 1 A*A^-1 deviation from orthogonality is 1.18D-14 for 5521 1010. + Iteration 1 A^-1*A deviation from unit magnitude is 1.55D-14 for 3923. + Iteration 1 A^-1*A deviation from orthogonality is 9.57D-13 for 3406 3356. + EnCoef did 2 forward-backward iterations + Restarting incremental Fock formation. + Error on total polarization charges = 0.06888 + SCF Done: E(RM06) = -5228.49847660 A.U. after 21 cycles + NFock= 21 Conv=0.28D-08 -V/T= 2.0068 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.77 + (included in total energy above) + Hyperfine terms turned off by default for NAtoms > 100. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -300.07686 -77.21565 -77.19168 -66.21310 -35.97233 + Alpha occ. eigenvalues -- -31.33639 -31.31511 -31.29696 -19.26648 -19.24436 + Alpha occ. eigenvalues -- -19.24110 -19.23708 -19.23668 -19.23603 -19.23302 + Alpha occ. eigenvalues -- -19.21344 -19.14387 -14.42969 -10.31939 -10.31676 + Alpha occ. eigenvalues -- -10.31125 -10.31067 -10.30911 -10.30906 -10.30574 + Alpha occ. eigenvalues -- -10.30411 -10.29851 -10.29763 -10.29626 -10.29617 + Alpha occ. eigenvalues -- -10.29576 -10.29223 -10.29118 -10.29020 -10.28994 + Alpha occ. eigenvalues -- -10.27777 -10.27655 -10.27172 -10.26457 -10.26324 + Alpha occ. eigenvalues -- -10.25588 -10.25093 -10.25075 -10.24748 -10.24721 + Alpha occ. eigenvalues -- -10.24438 -10.24411 -10.24348 -10.24216 -10.23888 + Alpha occ. eigenvalues -- -10.23850 -10.23847 -10.23712 -10.23647 -10.23607 + Alpha occ. eigenvalues -- -10.23582 -10.23420 -10.23082 -10.22478 -10.22442 + Alpha occ. eigenvalues -- -10.22420 -10.22304 -10.22256 -10.21562 -10.21156 + Alpha occ. eigenvalues -- -10.21058 -10.20549 -10.20231 -10.20225 -10.18203 + Alpha occ. eigenvalues -- -6.66065 -6.63778 -5.33127 -4.78302 -4.78204 + Alpha occ. eigenvalues -- -4.77788 -4.76016 -4.75943 -4.75402 -4.03483 + Alpha occ. eigenvalues -- -3.65314 -3.65299 -3.65216 -2.61384 -2.59136 + Alpha occ. eigenvalues -- -2.56616 -1.09688 -1.09059 -1.08402 -1.08204 + Alpha occ. eigenvalues -- -1.08187 -1.08040 -1.07794 -1.05861 -0.97785 + Alpha occ. eigenvalues -- -0.97424 -0.86028 -0.85425 -0.85084 -0.84749 + Alpha occ. eigenvalues -- -0.83455 -0.82064 -0.79448 -0.79416 -0.77934 + Alpha occ. eigenvalues -- -0.76926 -0.76357 -0.76111 -0.75624 -0.75480 + Alpha occ. eigenvalues -- -0.75240 -0.74519 -0.72866 -0.70948 -0.70825 + Alpha occ. eigenvalues -- -0.70165 -0.70007 -0.69973 -0.69716 -0.69008 + Alpha occ. eigenvalues -- -0.68841 -0.68456 -0.68285 -0.67546 -0.67318 + Alpha occ. eigenvalues -- -0.67080 -0.65743 -0.65506 -0.64937 -0.64808 + Alpha occ. eigenvalues -- -0.63660 -0.63022 -0.61815 -0.61612 -0.60706 + Alpha occ. eigenvalues -- -0.59748 -0.58947 -0.58419 -0.58152 -0.58002 + Alpha occ. eigenvalues -- -0.57894 -0.57271 -0.55550 -0.55055 -0.54344 + Alpha occ. eigenvalues -- -0.53686 -0.53533 -0.52665 -0.52499 -0.51713 + Alpha occ. eigenvalues -- -0.51321 -0.51183 -0.50828 -0.50307 -0.50103 + Alpha occ. eigenvalues -- -0.49580 -0.49439 -0.49285 -0.48971 -0.48492 + Alpha occ. eigenvalues -- -0.48431 -0.48225 -0.48000 -0.47837 -0.47458 + Alpha occ. eigenvalues -- -0.47396 -0.47175 -0.46977 -0.46836 -0.46691 + Alpha occ. eigenvalues -- -0.46431 -0.46358 -0.46259 -0.45665 -0.45571 + Alpha occ. eigenvalues -- -0.44948 -0.44484 -0.44264 -0.44221 -0.43846 + Alpha occ. eigenvalues -- -0.43420 -0.43333 -0.42836 -0.42027 -0.41882 + Alpha occ. eigenvalues -- -0.41696 -0.41476 -0.41456 -0.41296 -0.40900 + Alpha occ. eigenvalues -- -0.40715 -0.40578 -0.40420 -0.40104 -0.39984 + Alpha occ. eigenvalues -- -0.39837 -0.39583 -0.39159 -0.39015 -0.38882 + Alpha occ. eigenvalues -- -0.38827 -0.38535 -0.38374 -0.38147 -0.38038 + Alpha occ. eigenvalues -- -0.37844 -0.37738 -0.37632 -0.37539 -0.37451 + Alpha occ. eigenvalues -- -0.37407 -0.37272 -0.37223 -0.37044 -0.36653 + Alpha occ. eigenvalues -- -0.36510 -0.36237 -0.35773 -0.35560 -0.35466 + Alpha occ. eigenvalues -- -0.35331 -0.35047 -0.34967 -0.34488 -0.34053 + Alpha occ. eigenvalues -- -0.33693 -0.33623 -0.33473 -0.33348 -0.33132 + Alpha occ. eigenvalues -- -0.32923 -0.32838 -0.32532 -0.32123 -0.31999 + Alpha occ. eigenvalues -- -0.31658 -0.31553 -0.31301 -0.31213 -0.30471 + Alpha occ. eigenvalues -- -0.30315 -0.29656 -0.29334 -0.28387 -0.28264 + Alpha occ. eigenvalues -- -0.27880 -0.27481 -0.26829 -0.25437 -0.25085 + Alpha occ. eigenvalues -- -0.24682 -0.23916 -0.23765 -0.23640 -0.23500 + Alpha occ. eigenvalues -- -0.23121 -0.22982 -0.22762 -0.22712 -0.22220 + Alpha occ. eigenvalues -- -0.20194 -0.19901 -0.17280 -0.16108 + Alpha virt. eigenvalues -- -0.04140 -0.02026 -0.01644 -0.01326 -0.01026 + Alpha virt. eigenvalues -- -0.00127 0.00638 0.01224 0.01322 0.01500 + Alpha virt. eigenvalues -- 0.02184 0.02476 0.04551 0.05045 0.05600 + Alpha virt. eigenvalues -- 0.06317 0.06345 0.06780 0.07212 0.07386 + Alpha virt. eigenvalues -- 0.07515 0.07856 0.07965 0.08178 0.08354 + Alpha virt. eigenvalues -- 0.08842 0.08973 0.09230 0.09587 0.09926 + Alpha virt. eigenvalues -- 0.10229 0.10596 0.10808 0.10953 0.11133 + Alpha virt. eigenvalues -- 0.11227 0.11344 0.11482 0.11629 0.11692 + Alpha virt. eigenvalues -- 0.11908 0.11963 0.12214 0.12248 0.12410 + Alpha virt. eigenvalues -- 0.12529 0.12750 0.12985 0.13223 0.13297 + Alpha virt. eigenvalues -- 0.13415 0.13544 0.13624 0.13792 0.13874 + Alpha virt. eigenvalues -- 0.14100 0.14166 0.14473 0.14673 0.14890 + Alpha virt. eigenvalues -- 0.15099 0.15200 0.15354 0.15506 0.15898 + Alpha virt. eigenvalues -- 0.15913 0.16057 0.16156 0.16288 0.16393 + Alpha virt. eigenvalues -- 0.16653 0.16665 0.16833 0.16883 0.16962 + Alpha virt. eigenvalues -- 0.17140 0.17381 0.17481 0.17602 0.17722 + Alpha virt. eigenvalues -- 0.17933 0.18006 0.18210 0.18266 0.18565 + Alpha virt. eigenvalues -- 0.18649 0.18781 0.18958 0.19054 0.19371 + Alpha virt. eigenvalues -- 0.19612 0.20083 0.20121 0.20414 0.20596 + Alpha virt. eigenvalues -- 0.20878 0.21496 0.21923 0.22577 0.22655 + Alpha virt. eigenvalues -- 0.23260 0.23385 0.23696 0.23909 0.24134 + Alpha virt. eigenvalues -- 0.24598 0.24732 0.25664 0.26205 0.26317 + Alpha virt. eigenvalues -- 0.26597 0.26889 0.27035 0.27350 0.27638 + Alpha virt. eigenvalues -- 0.27916 0.28169 0.28307 0.28749 0.29076 + Alpha virt. eigenvalues -- 0.29222 0.29451 0.29501 0.29859 0.30241 + Alpha virt. eigenvalues -- 0.30422 0.30871 0.31109 0.31896 0.31950 + Alpha virt. eigenvalues -- 0.32254 0.32753 0.32864 0.32929 0.33215 + Alpha virt. eigenvalues -- 0.33591 0.34095 0.34288 0.34468 0.35066 + Alpha virt. eigenvalues -- 0.35375 0.35612 0.35852 0.36167 0.36359 + Alpha virt. eigenvalues -- 0.36506 0.37081 0.37432 0.37772 0.38454 + Alpha virt. eigenvalues -- 0.38712 0.38980 0.39491 0.39791 0.40180 + Alpha virt. eigenvalues -- 0.40393 0.40603 0.40886 0.41003 0.41570 + Alpha virt. eigenvalues -- 0.41661 0.41941 0.42222 0.42550 0.42839 + Alpha virt. eigenvalues -- 0.42968 0.43082 0.43177 0.43402 0.43808 + Alpha virt. eigenvalues -- 0.43981 0.44254 0.44505 0.44657 0.44702 + Alpha virt. eigenvalues -- 0.44831 0.45071 0.45206 0.45299 0.45607 + Alpha virt. eigenvalues -- 0.45715 0.45857 0.46066 0.46097 0.46458 + Alpha virt. eigenvalues -- 0.46633 0.46761 0.47007 0.47272 0.47501 + Alpha virt. eigenvalues -- 0.47697 0.47745 0.47980 0.48296 0.48770 + Alpha virt. eigenvalues -- 0.49054 0.49258 0.49431 0.49612 0.49773 + Alpha virt. eigenvalues -- 0.50156 0.50396 0.50860 0.51132 0.51335 + Alpha virt. eigenvalues -- 0.51365 0.51711 0.51879 0.52344 0.52706 + Alpha virt. eigenvalues -- 0.52737 0.52924 0.53184 0.53406 0.53740 + Alpha virt. eigenvalues -- 0.53953 0.54120 0.54261 0.54618 0.54811 + Alpha virt. eigenvalues -- 0.55062 0.55383 0.55547 0.55717 0.56059 + Alpha virt. eigenvalues -- 0.56193 0.56500 0.56845 0.56939 0.57187 + Alpha virt. eigenvalues -- 0.57614 0.57873 0.57982 0.58258 0.58340 + Alpha virt. eigenvalues -- 0.58491 0.58697 0.58992 0.59172 0.59333 + Alpha virt. eigenvalues -- 0.59498 0.59505 0.59815 0.59886 0.59998 + Alpha virt. eigenvalues -- 0.60086 0.60204 0.60383 0.60554 0.60751 + Alpha virt. eigenvalues -- 0.60959 0.61241 0.61319 0.61442 0.61562 + Alpha virt. eigenvalues -- 0.61655 0.61736 0.61841 0.62049 0.62131 + Alpha virt. eigenvalues -- 0.62282 0.62572 0.62781 0.62879 0.63011 + Alpha virt. eigenvalues -- 0.63107 0.63181 0.63378 0.63592 0.63664 + Alpha virt. eigenvalues -- 0.63802 0.63908 0.64149 0.64319 0.64462 + Alpha virt. eigenvalues -- 0.64525 0.64635 0.64794 0.64822 0.65004 + Alpha virt. eigenvalues -- 0.65125 0.65265 0.65351 0.65630 0.65752 + Alpha virt. eigenvalues -- 0.65867 0.66005 0.66145 0.66323 0.66531 + Alpha virt. eigenvalues -- 0.66573 0.66816 0.66963 0.67170 0.67295 + Alpha virt. eigenvalues -- 0.67408 0.67471 0.67858 0.67909 0.68080 + Alpha virt. eigenvalues -- 0.68229 0.68458 0.68630 0.68678 0.68901 + Alpha virt. eigenvalues -- 0.69082 0.69156 0.69404 0.69614 0.69630 + Alpha virt. eigenvalues -- 0.69841 0.70008 0.70106 0.70520 0.70611 + Alpha virt. eigenvalues -- 0.70969 0.71134 0.71334 0.71562 0.71746 + Alpha virt. eigenvalues -- 0.71790 0.72046 0.72214 0.72314 0.72561 + Alpha virt. eigenvalues -- 0.72866 0.73128 0.73424 0.73581 0.73692 + Alpha virt. eigenvalues -- 0.73963 0.74342 0.74439 0.74716 0.75206 + Alpha virt. eigenvalues -- 0.75320 0.75511 0.75715 0.75882 0.76103 + Alpha virt. eigenvalues -- 0.76292 0.76498 0.76791 0.77209 0.77225 + Alpha virt. eigenvalues -- 0.77301 0.77637 0.77998 0.78352 0.78450 + Alpha virt. eigenvalues -- 0.78498 0.78765 0.79331 0.79617 0.79664 + Alpha virt. eigenvalues -- 0.79931 0.80390 0.80505 0.80656 0.80977 + Alpha virt. eigenvalues -- 0.81121 0.81558 0.81777 0.82107 0.82242 + Alpha virt. eigenvalues -- 0.82549 0.83092 0.83399 0.83952 0.83974 + Alpha virt. eigenvalues -- 0.84612 0.84840 0.85355 0.85600 0.85772 + Alpha virt. eigenvalues -- 0.86825 0.87049 0.87309 0.87542 0.87740 + Alpha virt. eigenvalues -- 0.88240 0.88857 0.89247 0.89724 0.89904 + Alpha virt. eigenvalues -- 0.90105 0.90365 0.90748 0.91136 0.91284 + Alpha virt. eigenvalues -- 0.91678 0.92339 0.93051 0.93524 0.93878 + Alpha virt. eigenvalues -- 0.93940 0.94196 0.94557 0.94882 0.95070 + Alpha virt. eigenvalues -- 0.95352 0.96107 0.96237 0.96877 0.97159 + Alpha virt. eigenvalues -- 0.97233 0.97787 0.98186 0.98345 0.99134 + Alpha virt. eigenvalues -- 0.99321 1.00167 1.00325 1.00877 1.01165 + Alpha virt. eigenvalues -- 1.01433 1.01577 1.02433 1.02491 1.03138 + Alpha virt. eigenvalues -- 1.04194 1.04355 1.04541 1.05028 1.05707 + Alpha virt. eigenvalues -- 1.06109 1.06297 1.06968 1.07438 1.07697 + Alpha virt. eigenvalues -- 1.08043 1.08467 1.08816 1.09054 1.09301 + Alpha virt. eigenvalues -- 1.09525 1.10115 1.10440 1.10700 1.11105 + Alpha virt. eigenvalues -- 1.11738 1.11774 1.12836 1.13138 1.13355 + Alpha virt. eigenvalues -- 1.14274 1.14492 1.14932 1.15488 1.16090 + Alpha virt. eigenvalues -- 1.16259 1.16819 1.17056 1.17257 1.17790 + Alpha virt. eigenvalues -- 1.18336 1.18585 1.19133 1.19419 1.19801 + Alpha virt. eigenvalues -- 1.20075 1.20248 1.20756 1.21270 1.21305 + Alpha virt. eigenvalues -- 1.21687 1.22027 1.22270 1.22525 1.22721 + Alpha virt. eigenvalues -- 1.23201 1.23587 1.23817 1.24057 1.24427 + Alpha virt. eigenvalues -- 1.25120 1.25285 1.26070 1.26177 1.26663 + Alpha virt. eigenvalues -- 1.26871 1.27229 1.27349 1.27623 1.27977 + Alpha virt. eigenvalues -- 1.28054 1.28377 1.28870 1.29054 1.29231 + Alpha virt. eigenvalues -- 1.29486 1.30049 1.30342 1.31294 1.31396 + Alpha virt. eigenvalues -- 1.31676 1.32078 1.32677 1.33137 1.33668 + Alpha virt. eigenvalues -- 1.33964 1.34584 1.35276 1.35995 1.36828 + Alpha virt. eigenvalues -- 1.37235 1.37863 1.38048 1.38616 1.39049 + Alpha virt. eigenvalues -- 1.39495 1.40104 1.40709 1.41484 1.41817 + Alpha virt. eigenvalues -- 1.42347 1.43717 1.44481 1.44751 1.44932 + Alpha virt. eigenvalues -- 1.45352 1.45915 1.46402 1.47169 1.48205 + Alpha virt. eigenvalues -- 1.48348 1.48749 1.49461 1.49776 1.49852 + Alpha virt. eigenvalues -- 1.50116 1.50180 1.50303 1.50531 1.50786 + Alpha virt. eigenvalues -- 1.50968 1.51126 1.51468 1.51815 1.52331 + Alpha virt. eigenvalues -- 1.52767 1.52968 1.53206 1.53438 1.53796 + Alpha virt. eigenvalues -- 1.54007 1.54172 1.54379 1.54455 1.54722 + Alpha virt. eigenvalues -- 1.55152 1.55410 1.55587 1.55707 1.56124 + Alpha virt. eigenvalues -- 1.56587 1.57085 1.57671 1.58508 1.58716 + Alpha virt. eigenvalues -- 1.59093 1.59971 1.60656 1.60943 1.61283 + Alpha virt. eigenvalues -- 1.61906 1.62340 1.63062 1.63857 1.63866 + Alpha virt. eigenvalues -- 1.64291 1.64632 1.64879 1.65401 1.65921 + Alpha virt. eigenvalues -- 1.66157 1.66846 1.66985 1.67132 1.67498 + Alpha virt. eigenvalues -- 1.67834 1.68206 1.68433 1.68724 1.68989 + Alpha virt. eigenvalues -- 1.69134 1.69333 1.69603 1.69683 1.70171 + Alpha virt. eigenvalues -- 1.70250 1.70430 1.70787 1.70827 1.71128 + Alpha virt. eigenvalues -- 1.71252 1.71536 1.71737 1.71824 1.72032 + Alpha virt. eigenvalues -- 1.72443 1.72784 1.72954 1.73249 1.73626 + Alpha virt. eigenvalues -- 1.73689 1.73749 1.73952 1.74061 1.74254 + Alpha virt. eigenvalues -- 1.74642 1.74851 1.75036 1.75350 1.75417 + Alpha virt. eigenvalues -- 1.75654 1.76121 1.76458 1.76481 1.76651 + Alpha virt. eigenvalues -- 1.77032 1.77191 1.77364 1.77818 1.78105 + Alpha virt. eigenvalues -- 1.78171 1.78438 1.78829 1.79282 1.79353 + Alpha virt. eigenvalues -- 1.79469 1.79662 1.79786 1.80105 1.80160 + Alpha virt. eigenvalues -- 1.80397 1.80620 1.80726 1.80956 1.81080 + Alpha virt. eigenvalues -- 1.81338 1.81430 1.81592 1.81819 1.81895 + Alpha virt. eigenvalues -- 1.82122 1.82295 1.82306 1.82568 1.82852 + Alpha virt. eigenvalues -- 1.83063 1.83409 1.83463 1.83728 1.83813 + Alpha virt. eigenvalues -- 1.83945 1.84139 1.84715 1.84809 1.85445 + Alpha virt. eigenvalues -- 1.85806 1.86229 1.86729 1.86989 1.87104 + Alpha virt. eigenvalues -- 1.87664 1.87804 1.88543 1.88799 1.89244 + Alpha virt. eigenvalues -- 1.89533 1.89797 1.90000 1.90150 1.90510 + Alpha virt. eigenvalues -- 1.90921 1.91262 1.91918 1.92008 1.92456 + Alpha virt. eigenvalues -- 1.92700 1.92969 1.93260 1.93355 1.93685 + Alpha virt. eigenvalues -- 1.93991 1.94044 1.94303 1.94476 1.94709 + Alpha virt. eigenvalues -- 1.94950 1.95078 1.95145 1.95243 1.95504 + Alpha virt. eigenvalues -- 1.95678 1.95805 1.96057 1.96215 1.96316 + Alpha virt. eigenvalues -- 1.96429 1.96677 1.97231 1.97520 1.97571 + Alpha virt. eigenvalues -- 1.97847 1.98305 1.98750 1.98921 1.99056 + Alpha virt. eigenvalues -- 1.99100 1.99565 2.00034 2.00355 2.00730 + Alpha virt. eigenvalues -- 2.01423 2.01568 2.01915 2.02370 2.02732 + Alpha virt. eigenvalues -- 2.02940 2.03116 2.03537 2.04822 2.05948 + Alpha virt. eigenvalues -- 2.06353 2.06535 2.07154 2.07849 2.08194 + Alpha virt. eigenvalues -- 2.08440 2.08772 2.09343 2.09906 2.10178 + Alpha virt. eigenvalues -- 2.11007 2.11443 2.11787 2.12116 2.12547 + Alpha virt. eigenvalues -- 2.13110 2.13241 2.13612 2.13813 2.14037 + Alpha virt. eigenvalues -- 2.14732 2.15252 2.15965 2.16441 2.16981 + Alpha virt. eigenvalues -- 2.17445 2.17803 2.18291 2.18378 2.19038 + Alpha virt. eigenvalues -- 2.19415 2.19623 2.20131 2.20330 2.20797 + Alpha virt. eigenvalues -- 2.20944 2.21055 2.21260 2.21376 2.21669 + Alpha virt. eigenvalues -- 2.21984 2.22382 2.22551 2.22811 2.23126 + Alpha virt. eigenvalues -- 2.23392 2.23763 2.24099 2.24411 2.24572 + Alpha virt. eigenvalues -- 2.24899 2.25383 2.25638 2.26293 2.26672 + Alpha virt. eigenvalues -- 2.27165 2.27407 2.27664 2.28024 2.28440 + Alpha virt. eigenvalues -- 2.28753 2.28832 2.29183 2.29373 2.29675 + Alpha virt. eigenvalues -- 2.30225 2.30466 2.30718 2.30884 2.31290 + Alpha virt. eigenvalues -- 2.31317 2.31525 2.31869 2.32240 2.32272 + Alpha virt. eigenvalues -- 2.32829 2.33143 2.33240 2.33758 2.34078 + Alpha virt. eigenvalues -- 2.34224 2.34519 2.34883 2.35826 2.36968 + Alpha virt. eigenvalues -- 2.37353 2.37671 2.38204 2.38606 2.39271 + Alpha virt. eigenvalues -- 2.39846 2.40599 2.41057 2.41340 2.41593 + Alpha virt. eigenvalues -- 2.41843 2.42307 2.42854 2.43002 2.43113 + Alpha virt. eigenvalues -- 2.43728 2.43995 2.44400 2.44419 2.44719 + Alpha virt. eigenvalues -- 2.45013 2.45206 2.45458 2.45860 2.46320 + Alpha virt. eigenvalues -- 2.46472 2.47065 2.47647 2.48287 2.48691 + Alpha virt. eigenvalues -- 2.48832 2.49772 2.50490 2.51589 2.52490 + Alpha virt. eigenvalues -- 2.53981 2.54166 2.56444 2.57225 2.58247 + Alpha virt. eigenvalues -- 2.58517 2.58593 2.59215 2.59321 2.59455 + Alpha virt. eigenvalues -- 2.59666 2.59817 2.60038 2.60364 2.60624 + Alpha virt. eigenvalues -- 2.60664 2.61596 2.62111 2.62290 2.62562 + Alpha virt. eigenvalues -- 2.63298 2.63377 2.63432 2.63732 2.63946 + Alpha virt. eigenvalues -- 2.64351 2.64396 2.64614 2.65496 2.65803 + Alpha virt. eigenvalues -- 2.66158 2.66596 2.68083 2.68220 2.68577 + Alpha virt. eigenvalues -- 2.69010 2.69507 2.69632 2.69894 2.70082 + Alpha virt. eigenvalues -- 2.70360 2.70964 2.71062 2.71602 2.71964 + Alpha virt. eigenvalues -- 2.72427 2.72676 2.73153 2.73437 2.73491 + Alpha virt. eigenvalues -- 2.73687 2.74290 2.74620 2.75154 2.75274 + Alpha virt. eigenvalues -- 2.75470 2.76111 2.76771 2.77177 2.77397 + Alpha virt. eigenvalues -- 2.78907 2.79657 2.79750 2.79856 2.80038 + Alpha virt. eigenvalues -- 2.80308 2.80666 2.80770 2.81924 2.82646 + Alpha virt. eigenvalues -- 2.83194 2.83608 2.83869 2.84852 2.85449 + Alpha virt. eigenvalues -- 2.85804 2.86220 2.87368 2.87588 2.87866 + Alpha virt. eigenvalues -- 2.88370 2.88759 2.88811 2.89023 2.89780 + Alpha virt. eigenvalues -- 2.89971 2.90079 2.90291 2.90697 2.90775 + Alpha virt. eigenvalues -- 2.91124 2.91165 2.91600 2.91754 2.91982 + Alpha virt. eigenvalues -- 2.92216 2.92379 2.92858 2.92948 2.93205 + Alpha virt. eigenvalues -- 2.93625 2.93693 2.94403 2.94545 2.94936 + Alpha virt. eigenvalues -- 2.95023 2.95793 2.99619 2.99976 3.00367 + Alpha virt. eigenvalues -- 3.01110 3.01695 3.02069 3.02313 3.02511 + Alpha virt. eigenvalues -- 3.03234 3.03577 3.05427 3.06179 3.06490 + Alpha virt. eigenvalues -- 3.06600 3.07133 3.07321 3.08202 3.08345 + Alpha virt. eigenvalues -- 3.08739 3.08957 3.09698 3.10249 3.12059 + Alpha virt. eigenvalues -- 3.13380 3.14957 3.15547 3.16019 3.17410 + Alpha virt. eigenvalues -- 3.17700 3.28487 3.29956 3.30557 3.31338 + Alpha virt. eigenvalues -- 3.31955 3.32155 3.39970 3.41745 3.42134 + Alpha virt. eigenvalues -- 3.43062 3.45566 3.45909 3.48748 3.49477 + Alpha virt. eigenvalues -- 3.50674 3.51214 3.53425 3.55467 3.55485 + Alpha virt. eigenvalues -- 3.56108 3.56204 3.66221 3.66816 3.67727 + Alpha virt. eigenvalues -- 3.67925 3.69372 5.63982 5.64338 5.64400 + Alpha virt. eigenvalues -- 5.64922 5.68138 5.68679 5.69538 + Condensed to atoms (all electrons): + Mulliken charges: + 1 + 1 Ni 0.280064 + 2 P 0.356442 + 3 O -0.346898 + 4 O -0.356978 + 5 O -0.344773 + 6 O -0.425791 + 7 O -0.423070 + 8 C 0.197844 + 9 C 0.264038 + 10 C -0.230214 + 11 C -0.132681 + 12 C -0.077720 + 13 C -0.141850 + 14 C 0.145042 + 15 H 0.065372 + 16 H 0.075297 + 17 H 0.067803 + 18 C 0.114456 + 19 H 0.062139 + 20 H 0.044980 + 21 H 0.060892 + 22 C -0.115876 + 23 H 0.010297 + 24 C -0.075458 + 25 H -0.030695 + 26 C 0.074579 + 27 C 0.116271 + 28 H 0.068787 + 29 H 0.059326 + 30 H 0.049951 + 31 C 0.110867 + 32 H 0.057129 + 33 H 0.066846 + 34 H 0.055641 + 35 C 0.152378 + 36 C -0.096172 + 37 H 0.011028 + 38 C -0.038806 + 39 H 0.035124 + 40 C -0.081549 + 41 H -0.047899 + 42 C -0.028859 + 43 H 0.031881 + 44 C -0.103949 + 45 H 0.012322 + 46 C 0.172849 + 47 C 0.218788 + 48 C -0.084348 + 49 H 0.013888 + 50 C -0.115161 + 51 C -0.017905 + 52 C 0.032767 + 53 C -0.037693 + 54 C 0.085420 + 55 N -0.195380 + 56 H 0.056552 + 57 H 0.042460 + 58 H 0.051156 + 59 H 0.065146 + 60 C -0.228026 + 61 H 0.020275 + 62 H 0.021387 + 63 Si 0.300660 + 64 C -0.266614 + 65 H 0.058350 + 66 H 0.057951 + 67 H 0.045340 + 68 C -0.272064 + 69 H 0.062043 + 70 H 0.055616 + 71 H 0.055185 + 72 C -0.235924 + 73 H 0.048088 + 74 H 0.041236 + 75 H 0.053482 + 76 C -0.277580 + 77 C 0.023562 + 78 H 0.029242 + 79 H 0.024655 + 80 H 0.027702 + 81 C 0.001817 + 82 H 0.027908 + 83 H 0.021463 + 84 H 0.027437 + 85 C -0.006884 + 86 H 0.037978 + 87 H 0.027123 + 88 H 0.028117 + 89 P 0.435300 + 90 C -0.066354 + 91 C 0.090144 + 92 C 0.144279 + 93 C -0.038961 + 94 C -0.092691 + 95 C -0.050913 + 96 H -0.000242 + 97 H 0.008922 + 98 H 0.027500 + 99 C -0.190945 + 100 C 0.158156 + 101 C 0.181889 + 102 C -0.114172 + 103 C -0.094628 + 104 C -0.034487 + 105 H 0.007229 + 106 H 0.006101 + 107 H 0.031376 + 108 O -0.335715 + 109 O -0.344299 + 110 O -0.356654 + 111 O -0.380975 + 112 C 0.117428 + 113 H 0.052683 + 114 H 0.065949 + 115 H 0.047718 + 116 C 0.115480 + 117 H 0.056177 + 118 H 0.046330 + 119 H 0.055172 + 120 C 0.116601 + 121 H 0.060634 + 122 H 0.055958 + 123 H 0.041581 + 124 C 0.169512 + 125 H 0.028116 + 126 H 0.036301 + 127 H 0.035653 + 128 C 0.101153 + 129 H 0.069030 + 130 H 0.069410 + 131 H 0.023638 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 Ni 0.280064 + 2 P 0.356442 + 3 O -0.346898 + 4 O -0.356978 + 5 O -0.344773 + 6 O -0.425791 + 7 O -0.423070 + 8 C 0.197844 + 9 C 0.264038 + 10 C -0.230214 + 11 C -0.132681 + 12 C -0.077720 + 13 C -0.141850 + 14 C 0.353514 + 18 C 0.282467 + 22 C -0.105579 + 24 C -0.106153 + 26 C 0.074579 + 27 C 0.294334 + 31 C 0.290483 + 35 C 0.152378 + 36 C -0.085144 + 38 C -0.003682 + 40 C -0.129449 + 42 C 0.003022 + 44 C -0.091628 + 46 C 0.172849 + 47 C 0.218788 + 48 C -0.070460 + 50 C -0.115161 + 51 C 0.024556 + 52 C 0.089318 + 53 C 0.013462 + 54 C 0.150565 + 55 N -0.195380 + 60 C -0.186363 + 63 Si 0.300660 + 64 C -0.104974 + 68 C -0.099220 + 72 C -0.093118 + 76 C -0.277580 + 77 C 0.105161 + 81 C 0.078625 + 85 C 0.086334 + 89 P 0.435300 + 90 C -0.066354 + 91 C 0.090144 + 92 C 0.144279 + 93 C -0.039203 + 94 C -0.083769 + 95 C -0.023414 + 99 C -0.190945 + 100 C 0.158156 + 101 C 0.181889 + 102 C -0.106943 + 103 C -0.088528 + 104 C -0.003111 + 108 O -0.335715 + 109 O -0.344299 + 110 O -0.356654 + 111 O -0.380975 + 112 C 0.283779 + 116 C 0.273158 + 120 C 0.274774 + 124 C 0.269582 + 128 C 0.263231 + Electronic spatial extent (au): = 47037.3481 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 2.4022 Y= -1.5005 Z= 7.3287 Tot= 7.8570 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -355.0724 YY= -361.5360 ZZ= -378.6883 + XY= -0.0588 XZ= 23.6870 YZ= 0.1299 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 10.0265 YY= 3.5629 ZZ= -13.5894 + XY= -0.0588 XZ= 23.6870 YZ= 0.1299 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -143.5851 YYY= -205.6712 ZZZ= 49.5787 XYY= 170.1608 + XXY= -72.4691 XXZ= 97.1007 XZZ= -51.3766 YZZ= 27.2678 + YYZ= 67.0771 XYZ= -38.3856 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -30529.5727 YYYY= -15953.7824 ZZZZ= -11347.7052 XXXY= 431.2623 + XXXZ= 981.8152 YYYX= -264.0272 YYYZ= 92.7957 ZZZX= 563.3181 + ZZZY= 94.3681 XXYY= -7481.9236 XXZZ= -6995.6010 YYZZ= -4611.1744 + XXYZ= 49.0874 YYXZ= 208.4357 ZZXY= 354.2299 + N-N= 1.393890850551D+04 E-N=-4.019222351624D+04 KE= 5.193396846591D+03 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 181503 NPrTT= 665238 LenC2= 136716 LenP2D= 304217. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Number of processors reduced to 58 by ecpmxn. + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 28 0.000000000 -0.000000000 -0.000000000 + 2 15 0.000000000 -0.000000000 -0.000000000 + 3 8 0.000000000 -0.000000000 -0.000000000 + 4 8 0.000000000 -0.000000000 -0.000000000 + 5 8 0.000000000 -0.000000000 -0.000000000 + 6 8 0.000000000 -0.000000000 -0.000000000 + 7 8 0.000000000 -0.000000000 -0.000000000 + 8 6 0.000000000 -0.000000000 -0.000000000 + 9 6 0.000000000 -0.000000000 -0.000000000 + 10 6 0.000000000 -0.000000000 -0.000000000 + 11 6 0.000000000 -0.000000000 -0.000000000 + 12 6 0.000000000 -0.000000000 -0.000000000 + 13 6 0.000000000 -0.000000000 -0.000000000 + 14 6 0.000000000 -0.000000000 -0.000000000 + 15 1 0.000000000 -0.000000000 -0.000000000 + 16 1 0.000000000 -0.000000000 -0.000000000 + 17 1 0.000000000 -0.000000000 -0.000000000 + 18 6 0.000000000 -0.000000000 -0.000000000 + 19 1 0.000000000 -0.000000000 -0.000000000 + 20 1 0.000000000 -0.000000000 -0.000000000 + 21 1 0.000000000 -0.000000000 -0.000000000 + 22 6 0.000000000 -0.000000000 -0.000000000 + 23 1 0.000000000 -0.000000000 -0.000000000 + 24 6 0.000000000 -0.000000000 -0.000000000 + 25 1 0.000000000 -0.000000000 -0.000000000 + 26 6 0.000000000 -0.000000000 -0.000000000 + 27 6 0.000000000 -0.000000000 -0.000000000 + 28 1 0.000000000 -0.000000000 -0.000000000 + 29 1 0.000000000 -0.000000000 -0.000000000 + 30 1 0.000000000 -0.000000000 -0.000000000 + 31 6 0.000000000 -0.000000000 -0.000000000 + 32 1 0.000000000 -0.000000000 -0.000000000 + 33 1 0.000000000 -0.000000000 -0.000000000 + 34 1 0.000000000 -0.000000000 -0.000000000 + 35 6 0.000000000 -0.000000000 -0.000000000 + 36 6 0.000000000 -0.000000000 -0.000000000 + 37 1 0.000000000 -0.000000000 -0.000000000 + 38 6 0.000000000 -0.000000000 -0.000000000 + 39 1 0.000000000 -0.000000000 -0.000000000 + 40 6 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-0.000000000 + 128 6 -0.038835110 -0.014795849 -0.030538143 + 129 1 0.016627702 0.012501139 -0.006922087 + 130 1 -0.001720613 -0.000242954 0.014897305 + 131 1 0.006418207 -0.020018118 0.003832582 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.038835110 RMS 0.003118480 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.041227046 RMS 0.004086939 + Search for a local minimum. + Step number 1 out of a maximum of 413 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00237 0.01804 0.07243 0.07243 0.16000 + Eigenvalues --- 0.16000 0.16000 0.25000 0.28519 0.37230 + Eigenvalues --- 0.37230 0.372301000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 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1.87562 + D1 3.13618 0.00728 0.00000 0.11199 0.10414 -3.04286 + D2 -0.00647 0.00512 0.00000 0.11199 0.10414 0.09767 + D3 0.14413 -0.00147 0.00000 -0.10757 -0.11530 0.02883 + D4 -3.13760 -0.00840 0.00000 -0.10757 -0.11530 3.03028 + D5 2.27476 0.00246 0.00000 0.07581 0.07634 2.35110 + D6 -1.91403 0.00505 0.00000 0.10407 0.10495 -1.80908 + D7 0.18036 0.00152 0.00000 0.06558 0.06617 0.24653 + D8 -0.86463 0.00223 0.00000 0.18151 0.18218 -0.68245 + D9 1.22976 0.00481 0.00000 0.20977 0.21079 1.44055 + D10 -2.95903 0.00129 0.00000 0.17128 0.17200 -2.78702 + Item Value Threshold Converged? + Maximum Force 0.035001 0.000450 NO + RMS Force 0.014073 0.000300 NO + Maximum Displacement 0.780690 0.001800 NO + RMS Displacement 0.063946 0.001200 NO + Predicted change in Energy=-1.172205D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C52H65NNiO9P2Si + Framework group C1[X(C52H65NNiO9P2Si)] + Deg. of freedom 387 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 28 0 1.761011 -1.624603 -0.205282 + 2 15 0 2.093690 0.673084 0.121380 + 3 8 0 2.140574 1.974999 -2.493842 + 4 8 0 4.644434 1.559915 1.399535 + 5 8 0 2.312737 3.077741 2.063555 + 6 8 0 1.505519 -1.559246 1.866614 + 7 8 0 -0.187133 -1.085143 -0.306110 + 8 6 0 4.433215 2.268474 0.272309 + 9 6 0 -0.517723 0.154989 -0.399122 + 10 6 0 -1.890729 0.527331 -0.578738 + 11 6 0 3.273785 1.940871 -0.453697 + 12 6 0 1.966154 0.764855 1.967514 + 13 6 0 0.411154 1.231851 -0.298086 + 14 6 0 0.722637 -2.634779 2.365222 + 15 1 0 1.281386 -3.213131 3.121504 + 16 1 0 0.489600 -3.285229 1.512290 + 17 1 0 -0.221122 -2.259527 2.787970 + 18 6 0 5.518484 2.057186 2.374569 + 19 1 0 5.375800 1.446088 3.278161 + 20 1 0 5.297293 3.112435 2.620620 + 21 1 0 6.577615 1.981601 2.067210 + 22 6 0 5.310484 3.260163 -0.179367 + 23 1 0 6.192448 3.532965 0.404806 + 24 6 0 -2.248830 1.859254 -0.717043 + 25 1 0 -3.308242 2.097476 -0.867041 + 26 6 0 -1.319492 2.917606 -0.652151 + 27 6 0 1.634125 2.692946 -3.586203 + 28 1 0 0.733433 2.160984 -3.926398 + 29 1 0 2.351335 2.742968 -4.425927 + 30 1 0 1.347691 3.721839 -3.298024 + 31 6 0 2.366068 4.302105 2.743651 + 32 1 0 1.389957 4.569483 3.188727 + 33 1 0 2.637237 5.066015 2.000760 + 34 1 0 3.130041 4.304355 3.542534 + 35 6 0 2.044435 1.944812 2.736762 + 36 6 0 1.841158 1.916981 4.121336 + 37 1 0 1.909020 2.830606 4.715532 + 38 6 0 1.528641 0.708847 4.740469 + 39 1 0 1.366730 0.686192 5.822341 + 40 6 0 0.009125 2.566247 -0.419300 + 41 1 0 0.776381 3.342231 -0.324034 + 42 6 0 5.066622 3.877786 -1.404270 + 43 1 0 5.750283 4.654579 -1.759935 + 44 6 0 3.990519 3.496644 -2.199357 + 45 1 0 3.841753 3.949566 -3.182287 + 46 6 0 3.126903 2.494909 -1.739571 + 47 6 0 1.622302 -0.422638 2.625935 + 48 6 0 1.407879 -0.464655 4.008799 + 49 1 0 1.151104 -1.400309 4.508987 + 50 6 0 2.554587 -4.413824 -0.356095 + 51 6 0 3.272745 -5.555237 -0.019437 + 52 6 0 4.402435 -5.423930 0.782351 + 53 6 0 4.769797 -4.153674 1.219757 + 54 6 0 3.992152 -3.065992 0.843940 + 55 7 0 2.903903 -3.192252 0.069409 + 56 1 0 4.991091 -6.301439 1.063822 + 57 1 0 2.942793 -6.530355 -0.384734 + 58 1 0 5.649797 -3.999839 1.848326 + 59 1 0 4.238951 -2.049289 1.173806 + 60 6 0 1.921187 -1.665298 -2.104521 + 61 1 0 1.338034 -2.550177 -2.440272 + 62 1 0 1.367368 -0.778058 -2.469345 + 63 14 0 3.608851 -1.704244 -2.909908 + 64 6 0 4.296347 -3.460968 -3.055893 + 65 1 0 3.542227 -4.178103 -3.426627 + 66 1 0 5.140725 -3.473495 -3.769210 + 67 1 0 4.681573 -3.842734 -2.094194 + 68 6 0 3.441017 -1.022168 -4.665872 + 69 1 0 2.715984 -1.604707 -5.261485 + 70 1 0 3.079833 0.022126 -4.636201 + 71 1 0 4.405154 -1.030275 -5.205745 + 72 6 0 4.958403 -0.687815 -2.068983 + 73 1 0 4.776896 0.397702 -2.152852 + 74 1 0 5.071275 -0.927938 -0.996949 + 75 1 0 5.926274 -0.897509 -2.560727 + 76 6 0 -1.804890 4.361092 -0.780171 + 77 6 0 -0.660124 5.361880 -0.656649 + 78 1 0 -0.153708 5.290741 0.321581 + 79 1 0 0.102798 5.217516 -1.441680 + 80 1 0 -1.044819 6.391757 -0.755464 + 81 6 0 -2.818154 4.661852 0.329751 + 82 1 0 -3.195065 5.697922 0.251730 + 83 1 0 -3.691024 3.987240 0.287780 + 84 1 0 -2.354518 4.544149 1.325602 + 85 6 0 -2.474268 4.566302 -2.141878 + 86 1 0 -3.340353 3.897532 -2.279772 + 87 1 0 -2.835883 5.604790 -2.252114 + 88 1 0 -1.764782 4.364709 -2.963894 + 89 15 0 -3.044858 -0.889813 -0.721308 + 90 6 0 -3.372683 -1.474565 1.018722 + 91 6 0 -2.688835 -1.134373 2.193851 + 92 6 0 -4.449795 -2.380387 1.142660 + 93 6 0 -3.084010 -1.642745 3.440031 + 94 6 0 -4.874107 -2.861878 2.383248 + 95 6 0 -4.179249 -2.489504 3.533632 + 96 1 0 -2.510368 -1.352374 4.327319 + 97 1 0 -5.726756 -3.542474 2.450546 + 98 1 0 -4.493271 -2.877927 4.507296 + 99 6 0 -4.675322 -0.044140 -1.033450 + 100 6 0 -5.289806 -0.267301 -2.283529 + 101 6 0 -5.398199 0.691551 -0.073256 + 102 6 0 -6.587009 0.193938 -2.552843 + 103 6 0 -6.702228 1.142796 -0.327367 + 104 6 0 -7.278593 0.886538 -1.565610 + 105 1 0 -7.057528 0.015089 -3.521539 + 106 1 0 -7.255619 1.706198 0.427025 + 107 1 0 -8.292280 1.244589 -1.771201 + 108 8 0 -4.568533 -0.952385 -3.191564 + 109 8 0 -4.776618 0.951948 1.095927 + 110 8 0 -5.053179 -2.735136 -0.015765 + 111 8 0 -1.603257 -0.314320 2.155655 + 112 6 0 -5.131722 -1.266085 -4.434015 + 113 1 0 -5.384460 -0.362486 -5.018650 + 114 1 0 -4.378156 -1.839450 -4.991463 + 115 1 0 -6.040381 -1.888343 -4.333847 + 116 6 0 -5.532484 1.329301 2.213245 + 117 1 0 -5.965251 2.341583 2.110062 + 118 1 0 -6.350581 0.611964 2.414518 + 119 1 0 -4.850818 1.336997 3.076805 + 120 6 0 -6.402191 -3.108062 -0.003301 + 121 1 0 -6.742280 -3.130851 -1.049614 + 122 1 0 -6.563389 -4.112334 0.430513 + 123 1 0 -7.019777 -2.377088 0.553341 + 124 6 0 -1.762745 0.980409 2.678829 + 125 1 0 -2.011290 0.969839 3.758636 + 126 1 0 -0.802165 1.504955 2.549437 + 127 1 0 -2.544420 1.538025 2.130738 + 128 6 0 1.291611 -4.703972 -1.106843 + 129 1 0 0.452618 -4.116689 -0.707441 + 130 1 0 1.419779 -4.482577 -2.164274 + 131 1 0 1.062990 -5.775247 -1.019534 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0470842 0.0294772 0.0263102 + Standard basis: def2SVP (5D, 7F) + There are 1348 symmetry adapted cartesian basis functions of A symmetry. + There are 1278 symmetry adapted basis functions of A symmetry. + 1278 basis functions, 2197 primitive gaussians, 1348 cartesian basis functions + 264 alpha electrons 264 beta electrons + nuclear repulsion energy 13929.8633506266 Hartrees. + NAtoms= 131 NActive= 131 NUniq= 131 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 131. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 13929.8477092567 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 181503 NPrTT= 665238 LenC2= 136634 LenP2D= 303961. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + Number of processors reduced to 50 by ecpmxn. + NBasis= 1278 RedAO= T EigKep= 1.72D-04 NBF= 1278 + NBsUse= 1278 1.00D-06 EigRej= -1.00D+00 NBFU= 1278 + Initial guess from the checkpoint file: "TS_5coord_L2_subst_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 1.000000 -0.000846 -0.000130 -0.000136 Ang= -0.10 deg. + ExpMin= 3.81D-02 ExpMax= 7.11D+04 ExpMxC= 1.07D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 198534675. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.24D-14 for 3045. + Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 4061 3840. + Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 3045. + Iteration 1 A^-1*A deviation from orthogonality is 9.83D-13 for 3407 3383. + Error on total polarization charges = 0.06893 + SCF Done: E(RM06) = -5228.50467711 A.U. after 14 cycles + NFock= 14 Conv=0.20D-08 -V/T= 2.0068 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.82 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 181503 NPrTT= 665238 LenC2= 136634 LenP2D= 303961. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Number of processors reduced to 58 by ecpmxn. + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 28 0.000000000 -0.000000000 -0.000000000 + 2 15 0.000000000 -0.000000000 -0.000000000 + 3 8 0.000000000 -0.000000000 -0.000000000 + 4 8 0.000000000 -0.000000000 -0.000000000 + 5 8 0.000000000 -0.000000000 -0.000000000 + 6 8 0.000000000 -0.000000000 -0.000000000 + 7 8 0.000000000 -0.000000000 -0.000000000 + 8 6 0.000000000 -0.000000000 -0.000000000 + 9 6 0.000000000 -0.000000000 -0.000000000 + 10 6 0.000000000 -0.000000000 -0.000000000 + 11 6 0.000000000 -0.000000000 -0.000000000 + 12 6 0.000000000 -0.000000000 -0.000000000 + 13 6 0.000000000 -0.000000000 -0.000000000 + 14 6 0.000000000 -0.000000000 -0.000000000 + 15 1 0.000000000 -0.000000000 -0.000000000 + 16 1 0.000000000 -0.000000000 -0.000000000 + 17 1 0.000000000 -0.000000000 -0.000000000 + 18 6 0.000000000 -0.000000000 -0.000000000 + 19 1 0.000000000 -0.000000000 -0.000000000 + 20 1 0.000000000 -0.000000000 -0.000000000 + 21 1 0.000000000 -0.000000000 -0.000000000 + 22 6 0.000000000 -0.000000000 -0.000000000 + 23 1 0.000000000 -0.000000000 -0.000000000 + 24 6 0.000000000 -0.000000000 -0.000000000 + 25 1 0.000000000 -0.000000000 -0.000000000 + 26 6 0.000000000 -0.000000000 -0.000000000 + 27 6 0.000000000 -0.000000000 -0.000000000 + 28 1 0.000000000 -0.000000000 -0.000000000 + 29 1 0.000000000 -0.000000000 -0.000000000 + 30 1 0.000000000 -0.000000000 -0.000000000 + 31 6 0.000000000 -0.000000000 -0.000000000 + 32 1 0.000000000 -0.000000000 -0.000000000 + 33 1 0.000000000 -0.000000000 -0.000000000 + 34 1 0.000000000 -0.000000000 -0.000000000 + 35 6 0.000000000 -0.000000000 -0.000000000 + 36 6 0.000000000 -0.000000000 -0.000000000 + 37 1 0.000000000 -0.000000000 -0.000000000 + 38 6 0.000000000 -0.000000000 -0.000000000 + 39 1 0.000000000 -0.000000000 -0.000000000 + 40 6 0.000000000 -0.000000000 -0.000000000 + 41 1 0.000000000 -0.000000000 -0.000000000 + 42 6 0.000000000 -0.000000000 -0.000000000 + 43 1 0.000000000 -0.000000000 -0.000000000 + 44 6 0.000000000 -0.000000000 -0.000000000 + 45 1 0.000000000 -0.000000000 -0.000000000 + 46 6 0.000000000 -0.000000000 -0.000000000 + 47 6 0.000000000 -0.000000000 -0.000000000 + 48 6 0.000000000 -0.000000000 -0.000000000 + 49 1 0.000000000 -0.000000000 -0.000000000 + 50 6 0.000000000 -0.000000000 -0.000000000 + 51 6 0.000000000 -0.000000000 -0.000000000 + 52 6 0.000000000 -0.000000000 -0.000000000 + 53 6 0.000000000 -0.000000000 -0.000000000 + 54 6 0.000000000 -0.000000000 -0.000000000 + 55 7 0.000000000 -0.000000000 -0.000000000 + 56 1 0.000000000 -0.000000000 -0.000000000 + 57 1 0.000000000 -0.000000000 -0.000000000 + 58 1 0.000000000 -0.000000000 -0.000000000 + 59 1 0.000000000 -0.000000000 -0.000000000 + 60 6 0.000000000 -0.000000000 -0.000000000 + 61 1 0.000000000 -0.000000000 -0.000000000 + 62 1 0.000000000 -0.000000000 -0.000000000 + 63 14 0.000000000 -0.000000000 -0.000000000 + 64 6 0.000000000 -0.000000000 -0.000000000 + 65 1 0.000000000 -0.000000000 -0.000000000 + 66 1 0.000000000 -0.000000000 -0.000000000 + 67 1 0.000000000 -0.000000000 -0.000000000 + 68 6 0.000000000 -0.000000000 -0.000000000 + 69 1 0.000000000 -0.000000000 -0.000000000 + 70 1 0.000000000 -0.000000000 -0.000000000 + 71 1 0.000000000 -0.000000000 -0.000000000 + 72 6 0.000000000 -0.000000000 -0.000000000 + 73 1 0.000000000 -0.000000000 -0.000000000 + 74 1 0.000000000 -0.000000000 -0.000000000 + 75 1 0.000000000 -0.000000000 -0.000000000 + 76 6 0.000000000 -0.000000000 -0.000000000 + 77 6 0.000000000 -0.000000000 -0.000000000 + 78 1 0.000000000 -0.000000000 -0.000000000 + 79 1 0.000000000 -0.000000000 -0.000000000 + 80 1 0.000000000 -0.000000000 -0.000000000 + 81 6 0.000000000 -0.000000000 -0.000000000 + 82 1 0.000000000 -0.000000000 -0.000000000 + 83 1 0.000000000 -0.000000000 -0.000000000 + 84 1 0.000000000 -0.000000000 -0.000000000 + 85 6 0.000000000 -0.000000000 -0.000000000 + 86 1 0.000000000 -0.000000000 -0.000000000 + 87 1 0.000000000 -0.000000000 -0.000000000 + 88 1 0.000000000 -0.000000000 -0.000000000 + 89 15 0.000000000 -0.000000000 -0.000000000 + 90 6 0.000000000 -0.000000000 -0.000000000 + 91 6 0.000000000 -0.000000000 -0.000000000 + 92 6 0.000000000 -0.000000000 -0.000000000 + 93 6 0.000000000 -0.000000000 -0.000000000 + 94 6 0.000000000 -0.000000000 -0.000000000 + 95 6 0.000000000 -0.000000000 -0.000000000 + 96 1 0.000000000 -0.000000000 -0.000000000 + 97 1 0.000000000 -0.000000000 -0.000000000 + 98 1 0.000000000 -0.000000000 -0.000000000 + 99 6 0.000000000 -0.000000000 -0.000000000 + 100 6 0.000000000 -0.000000000 -0.000000000 + 101 6 0.000000000 -0.000000000 -0.000000000 + 102 6 0.000000000 -0.000000000 -0.000000000 + 103 6 0.000000000 -0.000000000 -0.000000000 + 104 6 0.000000000 -0.000000000 -0.000000000 + 105 1 0.000000000 -0.000000000 -0.000000000 + 106 1 0.000000000 -0.000000000 -0.000000000 + 107 1 0.000000000 -0.000000000 -0.000000000 + 108 8 0.000000000 -0.000000000 -0.000000000 + 109 8 0.000000000 -0.000000000 -0.000000000 + 110 8 0.000000000 -0.000000000 -0.000000000 + 111 8 0.000000000 -0.000000000 -0.000000000 + 112 6 0.000000000 -0.000000000 -0.000000000 + 113 1 0.000000000 -0.000000000 -0.000000000 + 114 1 0.000000000 -0.000000000 -0.000000000 + 115 1 0.000000000 -0.000000000 -0.000000000 + 116 6 0.000000000 -0.000000000 -0.000000000 + 117 1 0.000000000 -0.000000000 -0.000000000 + 118 1 0.000000000 -0.000000000 -0.000000000 + 119 1 0.000000000 -0.000000000 -0.000000000 + 120 6 0.000000000 -0.000000000 -0.000000000 + 121 1 0.000000000 -0.000000000 -0.000000000 + 122 1 0.000000000 -0.000000000 -0.000000000 + 123 1 0.000000000 -0.000000000 -0.000000000 + 124 6 0.000000000 -0.000000000 -0.000000000 + 125 1 0.000000000 -0.000000000 -0.000000000 + 126 1 0.000000000 -0.000000000 -0.000000000 + 127 1 0.000000000 -0.000000000 -0.000000000 + 128 6 -0.002673059 0.006156511 -0.008460662 + 129 1 0.002193200 0.002433477 0.002987624 + 130 1 0.002591627 0.003095581 0.008882659 + 131 1 0.002229613 0.001496902 0.000196835 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008882659 RMS 0.000779411 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.021903846 RMS 0.001996941 + Search for a local minimum. + Step number 2 out of a maximum of 413 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -6.20D-03 DEPred=-1.17D-02 R= 5.29D-01 + TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 5.0454D-01 1.4262D+00 + Trust test= 5.29D-01 RLast= 4.75D-01 DXMaxT set to 5.05D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00263 0.02118 0.06993 0.07316 0.15533 + Eigenvalues --- 0.16000 0.16005 0.27462 0.33258 0.35360 + Eigenvalues --- 0.37230 0.400351000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 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GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C52H65NNiO9P2Si + Framework group C1[X(C52H65NNiO9P2Si)] + Deg. of freedom 387 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 28 0 1.760466 -1.627188 -0.202463 + 2 15 0 2.093871 0.670722 0.121878 + 3 8 0 2.141535 1.969930 -2.494676 + 4 8 0 4.644743 1.558015 1.399456 + 5 8 0 2.313466 3.077303 2.061607 + 6 8 0 1.504724 -1.559614 1.869331 + 7 8 0 -0.187483 -1.087180 -0.304103 + 8 6 0 4.433910 2.265485 0.271474 + 9 6 0 -0.517647 0.152965 -0.398434 + 10 6 0 -1.890504 0.525581 -0.578615 + 11 6 0 3.274465 1.937523 -0.454347 + 12 6 0 1.966124 0.764435 1.967900 + 13 6 0 0.411577 1.229620 -0.298385 + 14 6 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-2.859581 2.386464 + 95 6 0 -4.180574 -2.486256 3.536555 + 96 1 0 -2.511417 -1.348868 4.329292 + 97 1 0 -5.728290 -3.539823 2.454349 + 98 1 0 -4.494853 -2.873572 4.510577 + 99 6 0 -4.675229 -0.045426 -1.033106 + 100 6 0 -5.289623 -0.269668 -2.283035 + 101 6 0 -5.397986 0.691493 -0.073764 + 102 6 0 -6.586636 0.191726 -2.552994 + 103 6 0 -6.701830 1.142912 -0.328511 + 104 6 0 -7.278119 0.885573 -1.566566 + 105 1 0 -7.057088 0.012038 -3.521568 + 106 1 0 -7.255132 1.707276 0.425229 + 107 1 0 -8.291659 1.243751 -1.772658 + 108 8 0 -4.568460 -0.955927 -3.190270 + 109 8 0 -4.776472 0.952886 1.095232 + 110 8 0 -5.054119 -2.735248 -0.012702 + 111 8 0 -1.603673 -0.313352 2.156681 + 112 6 0 -5.131590 -1.270717 -4.432472 + 113 1 0 -5.383949 -0.367636 -5.018069 + 114 1 0 -4.378143 -1.844907 -4.989230 + 115 1 0 -6.040471 -1.892568 -4.331783 + 116 6 0 -5.532358 1.331641 2.212062 + 117 1 0 -5.964773 2.343960 2.107780 + 118 1 0 -6.350722 0.614784 2.413965 + 119 1 0 -4.850803 1.339997 3.075704 + 120 6 0 -6.403257 -3.107710 -0.000032 + 121 1 0 -6.743216 -3.131461 -1.046366 + 122 1 0 -6.564848 -4.111481 0.434794 + 123 1 0 -7.020672 -2.375957 0.555776 + 124 6 0 -1.762797 0.981968 2.678502 + 125 1 0 -2.011487 0.972591 3.758286 + 126 1 0 -0.802025 1.506059 2.548697 + 127 1 0 -2.544213 1.539280 2.129734 + 128 6 0 1.295276 -4.612969 -1.147876 + 129 1 0 0.528532 -3.872293 -0.873132 + 130 1 0 1.488045 -4.513397 -2.223420 + 131 1 0 0.898441 -5.622208 -0.978042 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0471381 0.0294738 0.0263294 + Standard basis: def2SVP (5D, 7F) + There are 1348 symmetry adapted cartesian basis functions of A symmetry. + There are 1278 symmetry adapted basis functions of A symmetry. + 1278 basis functions, 2197 primitive gaussians, 1348 cartesian basis functions + 264 alpha electrons 264 beta electrons + nuclear repulsion energy 13934.2699503087 Hartrees. + NAtoms= 131 NActive= 131 NUniq= 131 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 131. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 13934.2542661209 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 181503 NPrTT= 665238 LenC2= 136671 LenP2D= 304071. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + Number of processors reduced to 50 by ecpmxn. + NBasis= 1278 RedAO= T EigKep= 1.72D-04 NBF= 1278 + NBsUse= 1278 1.00D-06 EigRej= -1.00D+00 NBFU= 1278 + Initial guess from the checkpoint file: "TS_5coord_L2_subst_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 1.000000 0.000263 0.000043 0.000129 Ang= 0.03 deg. + ExpMin= 3.81D-02 ExpMax= 7.11D+04 ExpMxC= 1.07D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 197900652. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.78D-14 for 2272. + Iteration 1 A*A^-1 deviation from orthogonality is 8.34D-15 for 6584 1254. + Iteration 1 A^-1*A deviation from unit magnitude is 1.78D-14 for 2272. + Iteration 1 A^-1*A deviation from orthogonality is 7.60D-13 for 3431 3380. + Error on total polarization charges = 0.06907 + SCF Done: E(RM06) = -5228.50695249 A.U. after 14 cycles + NFock= 14 Conv=0.72D-09 -V/T= 2.0068 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.84 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 181503 NPrTT= 665238 LenC2= 136671 LenP2D= 304071. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Number of processors reduced to 58 by ecpmxn. + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 28 0.000000000 -0.000000000 -0.000000000 + 2 15 0.000000000 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-0.000000000 + 91 6 0.000000000 -0.000000000 -0.000000000 + 92 6 0.000000000 -0.000000000 -0.000000000 + 93 6 0.000000000 -0.000000000 -0.000000000 + 94 6 0.000000000 -0.000000000 -0.000000000 + 95 6 0.000000000 -0.000000000 -0.000000000 + 96 1 0.000000000 -0.000000000 -0.000000000 + 97 1 0.000000000 -0.000000000 -0.000000000 + 98 1 0.000000000 -0.000000000 -0.000000000 + 99 6 0.000000000 -0.000000000 -0.000000000 + 100 6 0.000000000 -0.000000000 -0.000000000 + 101 6 0.000000000 -0.000000000 -0.000000000 + 102 6 0.000000000 -0.000000000 -0.000000000 + 103 6 0.000000000 -0.000000000 -0.000000000 + 104 6 0.000000000 -0.000000000 -0.000000000 + 105 1 0.000000000 -0.000000000 -0.000000000 + 106 1 0.000000000 -0.000000000 -0.000000000 + 107 1 0.000000000 -0.000000000 -0.000000000 + 108 8 0.000000000 -0.000000000 -0.000000000 + 109 8 0.000000000 -0.000000000 -0.000000000 + 110 8 0.000000000 -0.000000000 -0.000000000 + 111 8 0.000000000 -0.000000000 -0.000000000 + 112 6 0.000000000 -0.000000000 -0.000000000 + 113 1 0.000000000 -0.000000000 -0.000000000 + 114 1 0.000000000 -0.000000000 -0.000000000 + 115 1 0.000000000 -0.000000000 -0.000000000 + 116 6 0.000000000 -0.000000000 -0.000000000 + 117 1 0.000000000 -0.000000000 -0.000000000 + 118 1 0.000000000 -0.000000000 -0.000000000 + 119 1 0.000000000 -0.000000000 -0.000000000 + 120 6 0.000000000 -0.000000000 -0.000000000 + 121 1 0.000000000 -0.000000000 -0.000000000 + 122 1 0.000000000 -0.000000000 -0.000000000 + 123 1 0.000000000 -0.000000000 -0.000000000 + 124 6 0.000000000 -0.000000000 -0.000000000 + 125 1 0.000000000 -0.000000000 -0.000000000 + 126 1 0.000000000 -0.000000000 -0.000000000 + 127 1 0.000000000 -0.000000000 -0.000000000 + 128 6 -0.002505899 0.001460998 -0.007051543 + 129 1 -0.000257158 0.000376243 0.000964930 + 130 1 -0.000033375 -0.000071176 0.002861178 + 131 1 0.000563098 -0.001352767 -0.000009460 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007051543 RMS 0.000420882 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003642986 RMS 0.000336568 + Search for a local minimum. + Step number 3 out of a maximum of 413 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 3 + DE= -2.28D-03 DEPred=-2.43D-03 R= 9.35D-01 + TightC=F SS= 1.41D+00 RLast= 4.22D-01 DXNew= 8.4853D-01 1.2654D+00 + Trust test= 9.35D-01 RLast= 4.22D-01 DXMaxT set to 8.49D-01 + ITU= 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00348 0.02136 0.06851 0.07134 0.15148 + Eigenvalues --- 0.16000 0.16010 0.25604 0.33680 0.34205 + Eigenvalues --- 0.37057 0.382081000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-3.52949582D-04 EMin= 3.48279234D-03 + Quartic linear search produced a step of 0.07748. + Iteration 1 RMS(Cart)= 0.01695175 RMS(Int)= 0.00066672 + Iteration 2 RMS(Cart)= 0.00072974 RMS(Int)= 0.00001354 + Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00001350 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001350 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 -3.31972 0.00006 -0.00000 0.00000 -0.00000 -3.31972 + Y1 -3.22532 -0.00003 0.00000 0.00000 0.00000 -3.22532 + Z1 0.58673 -0.00012 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0.00000 0.00000 0.71683 + X8 -8.46205 -0.00000 -0.00000 0.00000 -0.00000 -8.46205 + Y8 4.01732 0.00000 0.00000 0.00000 0.00000 4.01732 + Z8 -0.65354 0.00000 -0.00000 0.00000 0.00000 -0.65354 + X9 0.94551 -0.00000 0.00000 0.00000 0.00000 0.94551 + Y9 0.20369 -0.00000 0.00000 0.00000 0.00000 0.20369 + Z9 0.77770 -0.00000 0.00000 0.00000 0.00000 0.77770 + X10 3.53205 -0.00000 0.00000 0.00000 0.00000 3.53205 + Y10 0.95448 0.00000 -0.00000 0.00000 -0.00000 0.95448 + Z10 1.07500 0.00000 0.00000 0.00000 0.00000 1.07500 + X11 -6.26023 -0.00000 -0.00000 0.00000 -0.00000 -6.26023 + Y11 3.49184 -0.00000 0.00000 0.00000 0.00000 3.49184 + Z11 0.73998 0.00000 0.00000 0.00000 -0.00000 0.73998 + X12 -3.77309 -0.00000 0.00000 0.00000 -0.00000 -3.77309 + Y12 1.08203 -0.00000 -0.00000 0.00000 0.00000 1.08203 + Z12 -3.73064 -0.00000 -0.00000 0.00000 0.00000 -3.73064 + X13 -0.83526 0.00000 -0.00000 0.00000 -0.00000 -0.83526 + Y13 2.20553 0.00000 0.00000 0.00000 0.00000 2.20553 + Z13 0.49436 0.00000 0.00000 0.00000 0.00000 0.49436 + X14 -1.34592 0.00000 -0.00000 0.00000 0.00000 -1.34592 + Y14 -5.34192 0.00000 -0.00000 0.00000 0.00000 -5.34192 + Z14 -4.17923 0.00000 -0.00000 0.00000 -0.00000 -4.17923 + X15 -2.39171 0.00000 0.00000 0.00000 0.00000 -2.39171 + Y15 -6.51523 0.00000 0.00000 0.00000 0.00000 -6.51523 + Z15 -5.55093 0.00000 -0.00000 0.00000 -0.00000 -5.55093 + X16 -0.88647 -0.00000 0.00000 0.00000 0.00000 -0.88647 + Y16 -6.48656 -0.00000 0.00000 0.00000 0.00000 -6.48656 + Z16 -2.51147 0.00000 -0.00000 0.00000 0.00000 -2.51147 + X17 0.42669 -0.00000 0.00000 0.00000 0.00000 0.42669 + Y17 -4.65037 -0.00000 0.00000 0.00000 0.00000 -4.65037 + Z17 -5.01671 -0.00000 -0.00000 0.00000 -0.00000 -5.01671 + X18 -10.51751 0.00000 -0.00000 0.00000 0.00000 -10.51751 + Y18 3.40215 0.00000 0.00000 0.00000 0.00000 3.40215 + Z18 -4.59618 -0.00000 -0.00000 0.00000 -0.00000 -4.59618 + X19 -10.23781 -0.00000 0.00000 0.00000 0.00000 -10.23781 + Y19 2.16981 -0.00000 0.00000 0.00000 0.00000 2.16981 + Z19 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+ Z125 -7.15285 0.00000 -0.00000 0.00000 0.00000 -7.15285 + X126 1.43792 -0.00000 0.00000 0.00000 -0.00000 1.43792 + Y126 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 + Z126 -4.91220 0.00000 0.00000 0.00000 0.00000 -4.91220 + X127 4.73120 -0.00000 0.00000 0.00000 0.00000 4.73120 + Y127 2.63052 -0.00000 -0.00000 0.00000 -0.00000 2.63052 + Z127 -4.13488 0.00000 -0.00000 0.00000 0.00000 -4.13488 + R1 2.83886 -0.00364 0.00068 -0.01111 -0.01035 2.82852 + R2 2.08040 -0.00020 0.00024 -0.00270 -0.00246 2.07795 + R3 2.07342 0.00279 0.00136 0.00591 0.00727 2.08069 + R4 2.07430 0.00146 -0.00018 0.00237 0.00219 2.07649 + A1 2.04231 -0.00069 0.00481 0.00190 0.00654 2.04885 + A2 2.10098 -0.00118 -0.00457 -0.00370 -0.00845 2.09253 + A3 1.94209 0.00046 0.00040 0.00241 0.00280 1.94489 + A4 1.94065 0.00050 0.00108 0.00062 0.00169 1.94234 + A5 1.91836 0.00003 0.00132 0.00044 0.00175 1.92010 + A6 1.88172 -0.00067 -0.00232 -0.00429 -0.00661 1.87511 + A7 1.90518 0.00013 -0.00041 0.00375 0.00332 1.90850 + A8 1.87404 -0.00050 -0.00012 -0.00312 -0.00326 1.87078 + D1 -3.07924 0.00117 -0.00282 0.02961 0.02679 -3.05245 + D2 0.06130 0.00083 -0.00282 0.02961 0.02679 0.08809 + D3 0.07397 -0.00042 0.00350 -0.03035 -0.02684 0.04712 + D4 3.07542 -0.00133 0.00350 -0.03035 -0.02684 3.04858 + D5 2.54465 0.00071 0.01500 0.06477 0.07979 2.62444 + D6 -1.64058 0.00051 0.01306 0.06138 0.07443 -1.56615 + D7 0.43212 0.00022 0.01438 0.05817 0.07256 0.50467 + D8 -0.52839 0.00056 0.01194 0.09357 0.10551 -0.42288 + D9 1.56956 0.00036 0.01000 0.09018 0.10016 1.66972 + D10 -2.64093 0.00007 0.01132 0.08697 0.09828 -2.54264 + Item Value Threshold Converged? + Maximum Force 0.003643 0.000450 NO + RMS Force 0.001130 0.000300 NO + Maximum Displacement 0.210125 0.001800 NO + RMS Displacement 0.016960 0.001200 NO + Predicted change in Energy=-2.091800D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C52H65NNiO9P2Si + Framework group C1[X(C52H65NNiO9P2Si)] + Deg. of freedom 387 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 28 0 1.760345 -1.627470 -0.205504 + 2 15 0 2.094340 0.669915 0.121938 + 3 8 0 2.141982 1.972689 -2.492843 + 4 8 0 4.645587 1.554850 1.400404 + 5 8 0 2.314757 3.073788 2.064929 + 6 8 0 1.504882 -1.562668 1.866413 + 7 8 0 -0.187488 -1.086858 -0.306157 + 8 6 0 4.434779 2.263912 0.273417 + 9 6 0 -0.517368 0.153494 -0.398749 + 10 6 0 -1.890158 0.526684 -0.578246 + 11 6 0 3.275164 1.937220 -0.452704 + 12 6 0 1.966850 0.761133 1.968103 + 13 6 0 0.412127 1.229789 -0.297346 + 14 6 0 0.721382 -2.637921 2.364654 + 15 1 0 1.279795 -3.216850 3.120742 + 16 1 0 0.487975 -3.287949 1.511500 + 17 1 0 -0.222164 -2.262271 2.787525 + 18 6 0 5.519917 2.051290 2.375609 + 19 1 0 5.376880 1.439968 3.278994 + 20 1 0 5.299331 3.106582 2.622017 + 21 1 0 6.579006 1.975202 2.068229 + 22 6 0 5.312619 3.255252 -0.177919 + 23 1 0 6.194736 3.527350 0.406350 + 24 6 0 -2.247496 1.858859 -0.716100 + 25 1 0 -3.306770 2.097739 -0.866022 + 26 6 0 -1.317551 2.916656 -0.650846 + 27 6 0 1.635949 2.691297 -3.584962 + 28 1 0 0.734954 2.159966 -3.925341 + 29 1 0 2.353191 2.741192 -4.424666 + 30 1 0 1.350104 3.720256 -3.296435 + 31 6 0 2.368788 4.297891 2.745440 + 32 1 0 1.392828 4.565678 3.190602 + 33 1 0 2.640398 5.061897 2.002809 + 34 1 0 3.132759 4.299432 3.544326 + 35 6 0 2.045804 1.940785 2.737750 + 36 6 0 1.842505 1.912602 4.122314 + 37 1 0 1.910888 2.825986 4.716820 + 38 6 0 1.529292 0.704437 4.741037 + 39 1 0 1.367364 0.681508 5.822900 + 40 6 0 0.010863 2.564457 -0.418109 + 41 1 0 0.778563 3.339968 -0.322576 + 42 6 0 5.069115 3.873429 -1.402614 + 43 1 0 5.753223 4.649950 -1.758013 + 44 6 0 3.992798 3.493173 -2.197834 + 45 1 0 3.844295 3.946513 -3.180612 + 46 6 0 3.128605 2.491778 -1.738391 + 47 6 0 1.622314 -0.426385 2.626119 + 48 6 0 1.407861 -0.468747 4.008969 + 49 1 0 1.150547 -1.404423 4.508839 + 50 6 0 2.552323 -4.417094 -0.357259 + 51 6 0 3.269825 -5.559033 -0.020984 + 52 6 0 4.399586 -5.428645 0.780852 + 53 6 0 4.767675 -4.158748 1.218690 + 54 6 0 3.990655 -3.070493 0.843238 + 55 7 0 2.902337 -3.195867 0.068660 + 56 1 0 4.987738 -6.306587 1.062028 + 57 1 0 2.939315 -6.533837 -0.386613 + 58 1 0 5.647760 -4.005631 1.847315 + 59 1 0 4.238036 -2.054043 1.173450 + 60 6 0 1.920506 -1.667613 -2.104756 + 61 1 0 1.336847 -2.552043 -2.440809 + 62 1 0 1.367197 -0.779932 -2.469281 + 63 14 0 3.608150 -1.707254 -2.910149 + 64 6 0 4.294640 -3.464322 -3.056727 + 65 1 0 3.540110 -4.180899 -3.427706 + 66 1 0 5.139013 -3.477091 -3.770045 + 67 1 0 4.679643 -3.846635 -2.095155 + 68 6 0 3.440715 -1.024487 -4.665883 + 69 1 0 2.715350 -1.606408 -5.261696 + 70 1 0 3.080130 0.020004 -4.635859 + 71 1 0 4.404849 -1.032964 -5.205755 + 72 6 0 4.958281 -0.691883 -2.068874 + 73 1 0 4.777397 0.393766 -2.152376 + 74 1 0 5.071011 -0.932435 -0.996921 + 75 1 0 5.926034 -0.901966 -2.560685 + 76 6 0 -1.802121 4.360463 -0.778378 + 77 6 0 -0.656782 5.360553 -0.654513 + 78 1 0 -0.150411 5.288792 0.323695 + 79 1 0 0.106060 5.216017 -1.439590 + 80 1 0 -1.040886 6.390683 -0.752980 + 81 6 0 -2.815217 4.661428 0.331641 + 82 1 0 -3.191533 5.697740 0.253969 + 83 1 0 -3.688474 3.987331 0.289438 + 84 1 0 -2.351652 4.543122 1.327454 + 85 6 0 -2.471376 4.566518 -2.140019 + 86 1 0 -3.337843 3.898292 -2.278143 + 87 1 0 -2.832394 5.605251 -2.249904 + 88 1 0 -1.762002 4.364797 -2.962100 + 89 15 0 -3.045100 -0.889749 -0.721300 + 90 6 0 -3.373267 -1.474904 1.018530 + 91 6 0 -2.689229 -1.135501 2.193777 + 92 6 0 -4.450899 -2.380149 1.142157 + 93 6 0 -3.084700 -1.644069 3.439783 + 94 6 0 -4.875492 -2.861817 2.382580 + 95 6 0 -4.180425 -2.490231 3.533093 + 96 1 0 -2.510896 -1.354327 4.327172 + 97 1 0 -5.728531 -3.541947 2.449644 + 98 1 0 -4.494674 -2.878804 4.506624 + 99 6 0 -4.675077 -0.043036 -1.033162 + 100 6 0 -5.289684 -0.265421 -2.283319 + 101 6 0 -5.397536 0.692744 -0.072721 + 102 6 0 -6.586621 0.196652 -2.552481 + 103 6 0 -6.701305 1.144822 -0.326685 + 104 6 0 -7.277812 0.889315 -1.565017 + 105 1 0 -7.057238 0.018402 -3.521240 + 106 1 0 -7.254376 1.708286 0.427896 + 107 1 0 -8.291293 1.248016 -1.770490 + 108 8 0 -4.568800 -0.950611 -3.191583 + 109 8 0 -4.775811 0.952388 1.096552 + 110 8 0 -5.054481 -2.734160 -0.016390 + 111 8 0 -1.603180 -0.316058 2.155864 + 112 6 0 -5.132163 -1.263567 -4.434143 + 113 1 0 -5.384381 -0.359625 -5.018472 + 114 1 0 -4.378924 -1.837175 -4.991782 + 115 1 0 -6.041180 -1.885338 -4.334189 + 116 6 0 -5.531465 1.329796 2.213995 + 117 1 0 -5.963651 2.342360 2.111153 + 118 1 0 -6.349974 0.612859 2.415022 + 119 1 0 -4.849798 1.336808 3.077560 + 120 6 0 -6.403707 -3.106316 -0.004058 + 121 1 0 -6.743804 -3.128556 -1.050380 + 122 1 0 -6.565482 -4.110643 0.429415 + 123 1 0 -7.020876 -2.375177 0.552829 + 124 6 0 -1.761929 0.978585 2.679476 + 125 1 0 -2.010484 0.967791 3.759278 + 126 1 0 -0.801048 1.502624 2.550266 + 127 1 0 -2.543281 1.536834 2.131571 + 128 6 0 1.279079 -4.604047 -1.121633 + 129 1 0 0.555788 -3.806357 -0.898778 + 130 1 0 1.459408 -4.591890 -2.207753 + 131 1 0 0.833381 -5.578274 -0.877361 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0471483 0.0294770 0.0263316 + Standard basis: def2SVP (5D, 7F) + There are 1348 symmetry adapted cartesian basis functions of A symmetry. + There are 1278 symmetry adapted basis functions of A symmetry. + 1278 basis functions, 2197 primitive gaussians, 1348 cartesian basis functions + 264 alpha electrons 264 beta electrons + nuclear repulsion energy 13935.2221738188 Hartrees. + NAtoms= 131 NActive= 131 NUniq= 131 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 131. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 13935.2064545878 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 181503 NPrTT= 665238 LenC2= 136693 LenP2D= 304105. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + Number of processors reduced to 50 by ecpmxn. + NBasis= 1278 RedAO= T EigKep= 1.72D-04 NBF= 1278 + NBsUse= 1278 1.00D-06 EigRej= -1.00D+00 NBFU= 1278 + Initial guess from the checkpoint file: "TS_5coord_L2_subst_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 -0.000552 -0.000054 0.000157 Ang= -0.07 deg. + ExpMin= 3.81D-02 ExpMax= 7.11D+04 ExpMxC= 1.07D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 197803200. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.04D-14 for 2017. + Iteration 1 A*A^-1 deviation from orthogonality is 8.93D-15 for 6586 1252. + Iteration 1 A^-1*A deviation from unit magnitude is 1.73D-14 for 2017. + Iteration 1 A^-1*A deviation from orthogonality is 5.89D-13 for 3405 3381. + Error on total polarization charges = 0.06894 + SCF Done: E(RM06) = -5228.50719527 A.U. after 12 cycles + NFock= 12 Conv=0.48D-08 -V/T= 2.0068 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.86 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 181503 NPrTT= 665238 LenC2= 136693 LenP2D= 304105. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Number of processors reduced to 58 by ecpmxn. + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 28 0.000000000 -0.000000000 -0.000000000 + 2 15 0.000000000 -0.000000000 -0.000000000 + 3 8 0.000000000 -0.000000000 -0.000000000 + 4 8 0.000000000 -0.000000000 -0.000000000 + 5 8 0.000000000 -0.000000000 -0.000000000 + 6 8 0.000000000 -0.000000000 -0.000000000 + 7 8 0.000000000 -0.000000000 -0.000000000 + 8 6 0.000000000 -0.000000000 -0.000000000 + 9 6 0.000000000 -0.000000000 -0.000000000 + 10 6 0.000000000 -0.000000000 -0.000000000 + 11 6 0.000000000 -0.000000000 -0.000000000 + 12 6 0.000000000 -0.000000000 -0.000000000 + 13 6 0.000000000 -0.000000000 -0.000000000 + 14 6 0.000000000 -0.000000000 -0.000000000 + 15 1 0.000000000 -0.000000000 -0.000000000 + 16 1 0.000000000 -0.000000000 -0.000000000 + 17 1 0.000000000 -0.000000000 -0.000000000 + 18 6 0.000000000 -0.000000000 -0.000000000 + 19 1 0.000000000 -0.000000000 -0.000000000 + 20 1 0.000000000 -0.000000000 -0.000000000 + 21 1 0.000000000 -0.000000000 -0.000000000 + 22 6 0.000000000 -0.000000000 -0.000000000 + 23 1 0.000000000 -0.000000000 -0.000000000 + 24 6 0.000000000 -0.000000000 -0.000000000 + 25 1 0.000000000 -0.000000000 -0.000000000 + 26 6 0.000000000 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GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001177988 RMS 0.000132930 + Search for a local minimum. + Step number 4 out of a maximum of 413 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 3 4 + DE= -2.43D-04 DEPred=-2.09D-04 R= 1.16D+00 + TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 1.4270D+00 6.7905D-01 + Trust test= 1.16D+00 RLast= 2.26D-01 DXMaxT set to 8.49D-01 + ITU= 1 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00330 0.02060 0.06866 0.07087 0.14648 + Eigenvalues --- 0.15999 0.16057 0.26514 0.32734 0.34136 + Eigenvalues --- 0.36866 0.380381000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 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-4.636020 + 71 1 0 4.404768 -1.032116 -5.206113 + 72 6 0 4.958274 -0.691548 -2.069190 + 73 1 0 4.777407 0.394118 -2.152514 + 74 1 0 5.071023 -0.932273 -0.997278 + 75 1 0 5.926013 -0.901569 -2.561055 + 76 6 0 -1.802010 4.360713 -0.777739 + 77 6 0 -0.656650 5.360763 -0.653738 + 78 1 0 -0.150259 5.288837 0.324447 + 79 1 0 0.106173 5.216339 -1.438856 + 80 1 0 -1.040738 6.390916 -0.752033 + 81 6 0 -2.815076 4.661519 0.332350 + 82 1 0 -3.191376 5.697850 0.254852 + 83 1 0 -3.688346 3.987444 0.290058 + 84 1 0 -2.351492 4.543045 1.328134 + 85 6 0 -2.471290 4.566998 -2.139332 + 86 1 0 -3.337772 3.898810 -2.277545 + 87 1 0 -2.832292 5.605755 -2.249044 + 88 1 0 -1.761937 4.365396 -2.961461 + 89 15 0 -3.045081 -0.889486 -0.721474 + 90 6 0 -3.373222 -1.474913 1.018269 + 91 6 0 -2.689152 -1.135711 2.193556 + 92 6 0 -4.450867 -2.380158 1.141775 + 93 6 0 -3.084606 -1.644471 3.439489 + 94 6 0 -4.875442 -2.862017 2.382130 + 95 6 0 -4.180344 -2.490628 3.532687 + 96 1 0 -2.510777 -1.354881 4.326912 + 97 1 0 -5.728492 -3.542143 2.449103 + 98 1 0 -4.494579 -2.879351 4.506163 + 99 6 0 -4.675051 -0.042693 -1.033166 + 100 6 0 -5.289688 -0.264867 -2.283345 + 101 6 0 -5.397476 0.692946 -0.072592 + 102 6 0 -6.586622 0.197272 -2.552405 + 103 6 0 -6.701242 1.145088 -0.326455 + 104 6 0 -7.277780 0.889789 -1.564815 + 105 1 0 -7.057264 0.019185 -3.521182 + 106 1 0 -7.254286 1.708441 0.428229 + 107 1 0 -8.291259 1.248542 -1.770209 + 108 8 0 -4.568836 -0.949925 -3.191735 + 109 8 0 -4.775720 0.952392 1.096710 + 110 8 0 -5.054480 -2.733973 -0.016817 + 111 8 0 -1.603090 -0.316281 2.155750 + 112 6 0 -5.132232 -1.262672 -4.434332 + 113 1 0 -5.384445 -0.358632 -5.018511 + 114 1 0 -4.379015 -1.836204 -4.992079 + 115 1 0 -6.041257 -1.884442 -4.334458 + 116 6 0 -5.531344 1.329635 2.214229 + 117 1 0 -5.963514 2.342223 2.111559 + 118 1 0 -6.349861 0.612680 2.415159 + 119 1 0 -4.849658 1.336496 3.077781 + 120 6 0 -6.403713 -3.106107 -0.004514 + 121 1 0 -6.743833 -3.128173 -1.050833 + 122 1 0 -6.565497 -4.110500 0.428801 + 123 1 0 -7.020856 -2.375046 0.552503 + 124 6 0 -1.761803 0.978281 2.679573 + 125 1 0 -2.010335 0.967319 3.759378 + 126 1 0 -0.800916 1.502323 2.550426 + 127 1 0 -2.543158 1.536632 2.131774 + 128 6 0 1.276821 -4.608234 -1.116886 + 129 1 0 0.559895 -3.800325 -0.909572 + 130 1 0 1.452668 -4.622852 -2.205748 + 131 1 0 0.822674 -5.575112 -0.853191 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0471460 0.0294775 0.0263308 + Standard basis: def2SVP (5D, 7F) + There are 1348 symmetry adapted cartesian basis functions of A symmetry. + There are 1278 symmetry adapted basis functions of A symmetry. + 1278 basis functions, 2197 primitive gaussians, 1348 cartesian basis functions + 264 alpha electrons 264 beta electrons + nuclear repulsion energy 13935.0107664851 Hartrees. + NAtoms= 131 NActive= 131 NUniq= 131 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 131. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 13934.9950335022 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 181503 NPrTT= 665238 LenC2= 136694 LenP2D= 304104. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + Number of processors reduced to 50 by ecpmxn. + NBasis= 1278 RedAO= T EigKep= 1.72D-04 NBF= 1278 + NBsUse= 1278 1.00D-06 EigRej= -1.00D+00 NBFU= 1278 + Initial guess from the checkpoint file: "TS_5coord_L2_subst_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 1.000000 -0.000050 -0.000009 0.000019 Ang= -0.01 deg. + ExpMin= 3.81D-02 ExpMax= 7.11D+04 ExpMxC= 1.07D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 197998128. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.67D-14 for 1010. + Iteration 1 A*A^-1 deviation from orthogonality is 9.41D-15 for 6589 1252. + Iteration 1 A^-1*A deviation from unit magnitude is 1.64D-14 for 1010. + Iteration 1 A^-1*A deviation from orthogonality is 3.15D-13 for 3434 3383. + Error on total polarization charges = 0.06889 + SCF Done: E(RM06) = -5228.50721715 A.U. after 8 cycles + NFock= 8 Conv=0.94D-08 -V/T= 2.0068 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.87 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 181503 NPrTT= 665238 LenC2= 136694 LenP2D= 304104. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Number of processors reduced to 58 by ecpmxn. + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 28 0.000000000 -0.000000000 -0.000000000 + 2 15 0.000000000 -0.000000000 -0.000000000 + 3 8 0.000000000 -0.000000000 -0.000000000 + 4 8 0.000000000 -0.000000000 -0.000000000 + 5 8 0.000000000 -0.000000000 -0.000000000 + 6 8 0.000000000 -0.000000000 -0.000000000 + 7 8 0.000000000 -0.000000000 -0.000000000 + 8 6 0.000000000 -0.000000000 -0.000000000 + 9 6 0.000000000 -0.000000000 -0.000000000 + 10 6 0.000000000 -0.000000000 -0.000000000 + 11 6 0.000000000 -0.000000000 -0.000000000 + 12 6 0.000000000 -0.000000000 -0.000000000 + 13 6 0.000000000 -0.000000000 -0.000000000 + 14 6 0.000000000 -0.000000000 -0.000000000 + 15 1 0.000000000 -0.000000000 -0.000000000 + 16 1 0.000000000 -0.000000000 -0.000000000 + 17 1 0.000000000 -0.000000000 -0.000000000 + 18 6 0.000000000 -0.000000000 -0.000000000 + 19 1 0.000000000 -0.000000000 -0.000000000 + 20 1 0.000000000 -0.000000000 -0.000000000 + 21 1 0.000000000 -0.000000000 -0.000000000 + 22 6 0.000000000 -0.000000000 -0.000000000 + 23 1 0.000000000 -0.000000000 -0.000000000 + 24 6 0.000000000 -0.000000000 -0.000000000 + 25 1 0.000000000 -0.000000000 -0.000000000 + 26 6 0.000000000 -0.000000000 -0.000000000 + 27 6 0.000000000 -0.000000000 -0.000000000 + 28 1 0.000000000 -0.000000000 -0.000000000 + 29 1 0.000000000 -0.000000000 -0.000000000 + 30 1 0.000000000 -0.000000000 -0.000000000 + 31 6 0.000000000 -0.000000000 -0.000000000 + 32 1 0.000000000 -0.000000000 -0.000000000 + 33 1 0.000000000 -0.000000000 -0.000000000 + 34 1 0.000000000 -0.000000000 -0.000000000 + 35 6 0.000000000 -0.000000000 -0.000000000 + 36 6 0.000000000 -0.000000000 -0.000000000 + 37 1 0.000000000 -0.000000000 -0.000000000 + 38 6 0.000000000 -0.000000000 -0.000000000 + 39 1 0.000000000 -0.000000000 -0.000000000 + 40 6 0.000000000 -0.000000000 -0.000000000 + 41 1 0.000000000 -0.000000000 -0.000000000 + 42 6 0.000000000 -0.000000000 -0.000000000 + 43 1 0.000000000 -0.000000000 -0.000000000 + 44 6 0.000000000 -0.000000000 -0.000000000 + 45 1 0.000000000 -0.000000000 -0.000000000 + 46 6 0.000000000 -0.000000000 -0.000000000 + 47 6 0.000000000 -0.000000000 -0.000000000 + 48 6 0.000000000 -0.000000000 -0.000000000 + 49 1 0.000000000 -0.000000000 -0.000000000 + 50 6 0.000000000 -0.000000000 -0.000000000 + 51 6 0.000000000 -0.000000000 -0.000000000 + 52 6 0.000000000 -0.000000000 -0.000000000 + 53 6 0.000000000 -0.000000000 -0.000000000 + 54 6 0.000000000 -0.000000000 -0.000000000 + 55 7 0.000000000 -0.000000000 -0.000000000 + 56 1 0.000000000 -0.000000000 -0.000000000 + 57 1 0.000000000 -0.000000000 -0.000000000 + 58 1 0.000000000 -0.000000000 -0.000000000 + 59 1 0.000000000 -0.000000000 -0.000000000 + 60 6 0.000000000 -0.000000000 -0.000000000 + 61 1 0.000000000 -0.000000000 -0.000000000 + 62 1 0.000000000 -0.000000000 -0.000000000 + 63 14 0.000000000 -0.000000000 -0.000000000 + 64 6 0.000000000 -0.000000000 -0.000000000 + 65 1 0.000000000 -0.000000000 -0.000000000 + 66 1 0.000000000 -0.000000000 -0.000000000 + 67 1 0.000000000 -0.000000000 -0.000000000 + 68 6 0.000000000 -0.000000000 -0.000000000 + 69 1 0.000000000 -0.000000000 -0.000000000 + 70 1 0.000000000 -0.000000000 -0.000000000 + 71 1 0.000000000 -0.000000000 -0.000000000 + 72 6 0.000000000 -0.000000000 -0.000000000 + 73 1 0.000000000 -0.000000000 -0.000000000 + 74 1 0.000000000 -0.000000000 -0.000000000 + 75 1 0.000000000 -0.000000000 -0.000000000 + 76 6 0.000000000 -0.000000000 -0.000000000 + 77 6 0.000000000 -0.000000000 -0.000000000 + 78 1 0.000000000 -0.000000000 -0.000000000 + 79 1 0.000000000 -0.000000000 -0.000000000 + 80 1 0.000000000 -0.000000000 -0.000000000 + 81 6 0.000000000 -0.000000000 -0.000000000 + 82 1 0.000000000 -0.000000000 -0.000000000 + 83 1 0.000000000 -0.000000000 -0.000000000 + 84 1 0.000000000 -0.000000000 -0.000000000 + 85 6 0.000000000 -0.000000000 -0.000000000 + 86 1 0.000000000 -0.000000000 -0.000000000 + 87 1 0.000000000 -0.000000000 -0.000000000 + 88 1 0.000000000 -0.000000000 -0.000000000 + 89 15 0.000000000 -0.000000000 -0.000000000 + 90 6 0.000000000 -0.000000000 -0.000000000 + 91 6 0.000000000 -0.000000000 -0.000000000 + 92 6 0.000000000 -0.000000000 -0.000000000 + 93 6 0.000000000 -0.000000000 -0.000000000 + 94 6 0.000000000 -0.000000000 -0.000000000 + 95 6 0.000000000 -0.000000000 -0.000000000 + 96 1 0.000000000 -0.000000000 -0.000000000 + 97 1 0.000000000 -0.000000000 -0.000000000 + 98 1 0.000000000 -0.000000000 -0.000000000 + 99 6 0.000000000 -0.000000000 -0.000000000 + 100 6 0.000000000 -0.000000000 -0.000000000 + 101 6 0.000000000 -0.000000000 -0.000000000 + 102 6 0.000000000 -0.000000000 -0.000000000 + 103 6 0.000000000 -0.000000000 -0.000000000 + 104 6 0.000000000 -0.000000000 -0.000000000 + 105 1 0.000000000 -0.000000000 -0.000000000 + 106 1 0.000000000 -0.000000000 -0.000000000 + 107 1 0.000000000 -0.000000000 -0.000000000 + 108 8 0.000000000 -0.000000000 -0.000000000 + 109 8 0.000000000 -0.000000000 -0.000000000 + 110 8 0.000000000 -0.000000000 -0.000000000 + 111 8 0.000000000 -0.000000000 -0.000000000 + 112 6 0.000000000 -0.000000000 -0.000000000 + 113 1 0.000000000 -0.000000000 -0.000000000 + 114 1 0.000000000 -0.000000000 -0.000000000 + 115 1 0.000000000 -0.000000000 -0.000000000 + 116 6 0.000000000 -0.000000000 -0.000000000 + 117 1 0.000000000 -0.000000000 -0.000000000 + 118 1 0.000000000 -0.000000000 -0.000000000 + 119 1 0.000000000 -0.000000000 -0.000000000 + 120 6 0.000000000 -0.000000000 -0.000000000 + 121 1 0.000000000 -0.000000000 -0.000000000 + 122 1 0.000000000 -0.000000000 -0.000000000 + 123 1 0.000000000 -0.000000000 -0.000000000 + 124 6 0.000000000 -0.000000000 -0.000000000 + 125 1 0.000000000 -0.000000000 -0.000000000 + 126 1 0.000000000 -0.000000000 -0.000000000 + 127 1 0.000000000 -0.000000000 -0.000000000 + 128 6 -0.000102326 0.000243037 0.000063225 + 129 1 0.000049948 -0.000045024 -0.000037836 + 130 1 -0.000033316 -0.000188902 -0.000036036 + 131 1 0.000042078 -0.000069344 -0.000011471 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000243037 RMS 0.000017784 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000202873 RMS 0.000020651 + Search for a local minimum. + Step number 5 out of a maximum of 413 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 + DE= -2.19D-05 DEPred=-1.96D-05 R= 1.12D+00 + TightC=F SS= 1.41D+00 RLast= 5.64D-02 DXNew= 1.4270D+00 1.6911D-01 + Trust test= 1.12D+00 RLast= 5.64D-02 DXMaxT set to 8.49D-01 + ITU= 1 1 1 1 0 + Eigenvalues --- 0.00304 0.02170 0.06776 0.06911 0.14781 + Eigenvalues --- 0.16017 0.16199 0.26761 0.31367 0.34315 + Eigenvalues --- 0.36937 0.376671000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 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1.39766 + Z125 -7.15285 -0.00000 -0.00000 0.00000 0.00000 -7.15285 + X126 1.43792 0.00000 0.00000 0.00000 0.00000 1.43792 + Y126 2.48980 0.00000 0.00000 0.00000 -0.00000 2.48980 + Z126 -4.91220 0.00000 -0.00000 0.00000 0.00000 -4.91220 + X127 4.73120 0.00000 0.00000 0.00000 0.00000 4.73120 + Y127 2.63052 -0.00000 0.00000 0.00000 -0.00000 2.63052 + Z127 -4.13488 -0.00000 -0.00000 0.00000 0.00000 -4.13488 + R1 2.82772 -0.00004 -0.00046 0.00048 0.00003 2.82775 + R2 2.07842 0.00001 0.00028 -0.00053 -0.00025 2.07817 + R3 2.08449 -0.00004 0.00220 -0.00220 -0.00000 2.08449 + R4 2.07925 0.00008 0.00160 -0.00134 0.00026 2.07951 + A1 2.04609 -0.00020 -0.00160 0.00089 -0.00072 2.04537 + A2 2.09488 0.00018 0.00136 -0.00061 0.00075 2.09563 + A3 1.94566 0.00008 0.00045 0.00047 0.00091 1.94658 + A4 1.94588 -0.00002 0.00206 -0.00196 0.00009 1.94597 + A5 1.92048 -0.00004 0.00022 -0.00099 -0.00077 1.91972 + A6 1.87519 0.00008 0.00004 0.00162 0.00166 1.87685 + A7 1.90845 -0.00004 -0.00003 -0.00047 -0.00049 1.90795 + A8 1.86578 -0.00006 -0.00290 0.00143 -0.00147 1.86432 + D1 -3.04777 -0.00002 0.00271 -0.00313 -0.00042 -3.04818 + D2 0.09277 0.00001 0.00271 -0.00313 -0.00042 0.09235 + D3 0.04204 0.00001 -0.00295 0.00330 0.00034 0.04238 + D4 3.04349 -0.00002 -0.00295 0.00330 0.00034 3.04384 + D5 2.64353 -0.00002 0.01107 0.00173 0.01279 2.65632 + D6 -1.54403 0.00013 0.01282 0.00277 0.01559 -1.52844 + D7 0.52305 0.00001 0.01065 0.00268 0.01333 0.53638 + D8 -0.39910 -0.00002 0.01378 -0.00135 0.01243 -0.38667 + D9 1.69653 0.00013 0.01554 -0.00031 0.01523 1.71175 + D10 -2.51958 0.00001 0.01337 -0.00040 0.01297 -2.50661 + Item Value Threshold Converged? + Maximum Force 0.000189 0.000450 YES + RMS Force 0.000079 0.000300 YES + Maximum Displacement 0.032054 0.001800 NO + RMS Displacement 0.002350 0.001200 NO + Predicted change in Energy=-2.159388D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C52H65NNiO9P2Si + Framework group C1[X(C52H65NNiO9P2Si)] + Deg. of freedom 387 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 28 0 1.760371 -1.627337 -0.205838 + 2 15 0 2.094390 0.670003 0.121894 + 3 8 0 2.141990 1.973115 -2.492720 + 4 8 0 4.645668 1.554755 1.400423 + 5 8 0 2.314862 3.073624 2.065190 + 6 8 0 1.504949 -1.562800 1.866092 + 7 8 0 -0.187460 -1.086698 -0.306384 + 8 6 0 4.434843 2.263964 0.273532 + 9 6 0 -0.517332 0.153669 -0.398810 + 10 6 0 -1.890123 0.526892 -0.578231 + 11 6 0 3.275212 1.937374 -0.452609 + 12 6 0 1.966936 0.760985 1.968072 + 13 6 0 0.412172 1.229944 -0.297285 + 14 6 0 0.721451 -2.638112 2.364209 + 15 1 0 1.279875 -3.217142 3.120212 + 16 1 0 0.488023 -3.288028 1.510976 + 17 1 0 -0.222084 -2.262509 2.787148 + 18 6 0 5.520021 2.051063 2.375676 + 19 1 0 5.376997 1.439625 3.278985 + 20 1 0 5.299448 3.106325 2.622224 + 21 1 0 6.579103 1.975006 2.068265 + 22 6 0 5.312682 3.255355 -0.177693 + 23 1 0 6.194812 3.527371 0.406594 + 24 6 0 -2.247454 1.859087 -0.715907 + 25 1 0 -3.306730 2.097995 -0.865777 + 26 6 0 -1.317500 2.916869 -0.650534 + 27 6 0 1.635941 2.691867 -3.584737 + 28 1 0 0.734935 2.160587 -3.925167 + 29 1 0 2.353168 2.741864 -4.424449 + 30 1 0 1.350109 3.720791 -3.296072 + 31 6 0 2.368915 4.297639 2.745858 + 32 1 0 1.392966 4.565375 3.191073 + 33 1 0 2.640517 5.061738 2.003320 + 34 1 0 3.132902 4.299072 3.544729 + 35 6 0 2.045914 1.940536 2.737870 + 36 6 0 1.842642 1.912176 4.122434 + 37 1 0 1.911043 2.825483 4.717057 + 38 6 0 1.529432 0.703934 4.741007 + 39 1 0 1.367525 0.680866 5.822871 + 40 6 0 0.010916 2.564630 -0.417869 + 41 1 0 0.778624 3.340123 -0.322251 + 42 6 0 5.069159 3.873692 -1.402304 + 43 1 0 5.753266 4.650254 -1.757616 + 44 6 0 3.992823 3.493547 -2.197552 + 45 1 0 3.844304 3.947015 -3.180268 + 46 6 0 3.128632 2.492099 -1.738221 + 47 6 0 1.622404 -0.426616 2.625942 + 48 6 0 1.407978 -0.469155 4.008791 + 49 1 0 1.150667 -1.404894 4.508545 + 50 6 0 2.552326 -4.416947 -0.357969 + 51 6 0 3.269826 -5.558934 -0.021855 + 52 6 0 4.399604 -5.428658 0.779976 + 53 6 0 4.767710 -4.158821 1.217970 + 54 6 0 3.990691 -3.070512 0.842674 + 55 7 0 2.902357 -3.195778 0.068101 + 56 1 0 4.987755 -6.306641 1.061027 + 57 1 0 2.939302 -6.533690 -0.387604 + 58 1 0 5.647809 -4.005791 1.846598 + 59 1 0 4.238086 -2.054106 1.173013 + 60 6 0 1.920495 -1.667237 -2.105098 + 61 1 0 1.336823 -2.551619 -2.441255 + 62 1 0 1.367186 -0.779504 -2.469499 + 63 14 0 3.608123 -1.706785 -2.910530 + 64 6 0 4.294597 -3.463840 -3.057347 + 65 1 0 3.540055 -4.180364 -3.428405 + 66 1 0 5.138956 -3.476523 -3.770683 + 67 1 0 4.679616 -3.846280 -2.095833 + 68 6 0 3.440659 -1.023791 -4.666172 + 69 1 0 2.715278 -1.605630 -5.262046 + 70 1 0 3.080082 0.020699 -4.636007 + 71 1 0 4.404783 -1.032205 -5.206064 + 72 6 0 4.958278 -0.691533 -2.069150 + 73 1 0 4.777400 0.394128 -2.152509 + 74 1 0 5.071027 -0.932224 -0.997231 + 75 1 0 5.926020 -0.901560 -2.561008 + 76 6 0 -1.802062 4.360696 -0.777871 + 77 6 0 -0.656713 5.360761 -0.653899 + 78 1 0 -0.150323 5.288871 0.324289 + 79 1 0 0.106113 5.216321 -1.439010 + 80 1 0 -1.040812 6.390907 -0.752226 + 81 6 0 -2.815134 4.661525 0.332207 + 82 1 0 -3.191444 5.697850 0.254676 + 83 1 0 -3.688396 3.987440 0.289934 + 84 1 0 -2.351551 4.543087 1.327995 + 85 6 0 -2.471341 4.566932 -2.139472 + 86 1 0 -3.337816 3.898729 -2.277665 + 87 1 0 -2.832355 5.605681 -2.249217 + 88 1 0 -1.761985 4.365311 -2.961594 + 89 15 0 -3.045078 -0.889514 -0.721446 + 90 6 0 -3.373216 -1.474891 1.018316 + 91 6 0 -2.689152 -1.135645 2.193593 + 92 6 0 -4.450852 -2.380144 1.141847 + 93 6 0 -3.084603 -1.644371 3.439541 + 94 6 0 -4.875424 -2.861969 2.382216 + 95 6 0 -4.180333 -2.490537 3.532763 + 96 1 0 -2.510780 -1.354748 4.326956 + 97 1 0 -5.728467 -3.542102 2.449208 + 98 1 0 -4.494565 -2.879233 4.506250 + 99 6 0 -4.675056 -0.042749 -1.033167 + 100 6 0 -5.289688 -0.264968 -2.283341 + 101 6 0 -5.397490 0.692912 -0.072617 + 102 6 0 -6.586627 0.197149 -2.552418 + 103 6 0 -6.701261 1.145033 -0.326497 + 104 6 0 -7.277794 0.889689 -1.564851 + 105 1 0 -7.057265 0.019027 -3.521190 + 106 1 0 -7.254312 1.708404 0.428168 + 107 1 0 -8.291276 1.248425 -1.770258 + 108 8 0 -4.568827 -0.950046 -3.191707 + 109 8 0 -4.775740 0.952401 1.096678 + 110 8 0 -5.054459 -2.734001 -0.016735 + 111 8 0 -1.603098 -0.316204 2.155764 + 112 6 0 -5.132217 -1.262838 -4.434296 + 113 1 0 -5.384439 -0.358819 -5.018504 + 114 1 0 -4.378992 -1.836380 -4.992024 + 115 1 0 -6.041236 -1.884615 -4.334405 + 116 6 0 -5.531370 1.329671 2.214184 + 117 1 0 -5.963551 2.342251 2.111481 + 118 1 0 -6.349881 0.612714 2.415134 + 119 1 0 -4.849686 1.336566 3.077737 + 120 6 0 -6.403687 -3.106150 -0.004424 + 121 1 0 -6.743805 -3.128251 -1.050742 + 122 1 0 -6.565462 -4.110531 0.428923 + 123 1 0 -7.020840 -2.375077 0.552569 + 124 6 0 -1.761827 0.978372 2.679546 + 125 1 0 -2.010361 0.967440 3.759351 + 126 1 0 -0.800945 1.502420 2.550385 + 127 1 0 -2.543186 1.536697 2.131728 + 128 6 0 1.277285 -4.609260 -1.117206 + 129 1 0 0.564042 -3.795525 -0.920969 + 130 1 0 1.455473 -4.639818 -2.205356 + 131 1 0 0.817339 -5.570552 -0.842783 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0471451 0.0294775 0.0263305 + Standard basis: def2SVP (5D, 7F) + There are 1348 symmetry adapted cartesian basis functions of A symmetry. + There are 1278 symmetry adapted basis functions of A symmetry. + 1278 basis functions, 2197 primitive gaussians, 1348 cartesian basis functions + 264 alpha electrons 264 beta electrons + nuclear repulsion energy 13934.9321131186 Hartrees. + NAtoms= 131 NActive= 131 NUniq= 131 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 131. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 13934.9163732788 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 181503 NPrTT= 665238 LenC2= 136694 LenP2D= 304106. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + Number of processors reduced to 50 by ecpmxn. + NBasis= 1278 RedAO= T EigKep= 1.72D-04 NBF= 1278 + NBsUse= 1278 1.00D-06 EigRej= -1.00D+00 NBFU= 1278 + Initial guess from the checkpoint file: "TS_5coord_L2_subst_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 0.000019 0.000001 -0.000005 Ang= 0.00 deg. + ExpMin= 3.81D-02 ExpMax= 7.11D+04 ExpMxC= 1.07D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 198046875. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.60D-14 for 755. + Iteration 1 A*A^-1 deviation from orthogonality is 1.27D-14 for 8105 238. + Iteration 1 A^-1*A deviation from unit magnitude is 1.58D-14 for 755. + Iteration 1 A^-1*A deviation from orthogonality is 1.21D-12 for 3406 3382. + Error on total polarization charges = 0.06887 + SCF Done: E(RM06) = -5228.50721922 A.U. after 8 cycles + NFock= 8 Conv=0.46D-08 -V/T= 2.0068 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.88 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 181503 NPrTT= 665238 LenC2= 136694 LenP2D= 304106. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Number of processors reduced to 58 by ecpmxn. + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 28 0.000000000 -0.000000000 -0.000000000 + 2 15 0.000000000 -0.000000000 -0.000000000 + 3 8 0.000000000 -0.000000000 -0.000000000 + 4 8 0.000000000 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-0.000000000 + 93 6 0.000000000 -0.000000000 -0.000000000 + 94 6 0.000000000 -0.000000000 -0.000000000 + 95 6 0.000000000 -0.000000000 -0.000000000 + 96 1 0.000000000 -0.000000000 -0.000000000 + 97 1 0.000000000 -0.000000000 -0.000000000 + 98 1 0.000000000 -0.000000000 -0.000000000 + 99 6 0.000000000 -0.000000000 -0.000000000 + 100 6 0.000000000 -0.000000000 -0.000000000 + 101 6 0.000000000 -0.000000000 -0.000000000 + 102 6 0.000000000 -0.000000000 -0.000000000 + 103 6 0.000000000 -0.000000000 -0.000000000 + 104 6 0.000000000 -0.000000000 -0.000000000 + 105 1 0.000000000 -0.000000000 -0.000000000 + 106 1 0.000000000 -0.000000000 -0.000000000 + 107 1 0.000000000 -0.000000000 -0.000000000 + 108 8 0.000000000 -0.000000000 -0.000000000 + 109 8 0.000000000 -0.000000000 -0.000000000 + 110 8 0.000000000 -0.000000000 -0.000000000 + 111 8 0.000000000 -0.000000000 -0.000000000 + 112 6 0.000000000 -0.000000000 -0.000000000 + 113 1 0.000000000 -0.000000000 -0.000000000 + 114 1 0.000000000 -0.000000000 -0.000000000 + 115 1 0.000000000 -0.000000000 -0.000000000 + 116 6 0.000000000 -0.000000000 -0.000000000 + 117 1 0.000000000 -0.000000000 -0.000000000 + 118 1 0.000000000 -0.000000000 -0.000000000 + 119 1 0.000000000 -0.000000000 -0.000000000 + 120 6 0.000000000 -0.000000000 -0.000000000 + 121 1 0.000000000 -0.000000000 -0.000000000 + 122 1 0.000000000 -0.000000000 -0.000000000 + 123 1 0.000000000 -0.000000000 -0.000000000 + 124 6 0.000000000 -0.000000000 -0.000000000 + 125 1 0.000000000 -0.000000000 -0.000000000 + 126 1 0.000000000 -0.000000000 -0.000000000 + 127 1 0.000000000 -0.000000000 -0.000000000 + 128 6 -0.000000108 0.000121028 -0.000014381 + 129 1 0.000045629 -0.000061269 -0.000047590 + 130 1 -0.000063125 -0.000042089 0.000022785 + 131 1 0.000038463 -0.000038209 -0.000034075 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000121028 RMS 0.000009209 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000079338 RMS 0.000011594 + Search for a local minimum. + Step number 6 out of a maximum of 413 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 6 + DE= -2.07D-06 DEPred=-2.16D-06 R= 9.58D-01 + TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 1.4270D+00 1.0161D-01 + Trust test= 9.58D-01 RLast= 3.39D-02 DXMaxT set to 8.49D-01 + ITU= 1 1 1 1 1 0 + Eigenvalues --- 0.00308 0.02159 0.06056 0.06976 0.14887 + Eigenvalues --- 0.16003 0.16435 0.26472 0.30221 0.34439 + Eigenvalues --- 0.36893 0.374081000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 + RFO step: Lambda=-4.34066036D-07. + DidBck=F Rises=F RFO-DIIS coefs: 0.80905 0.32332 -0.13237 + Iteration 1 RMS(Cart)= 0.00030956 RMS(Int)= 0.00000018 + Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000016 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 -3.31972 0.00000 0.00000 0.00000 -0.00000 -3.31972 + Y1 -3.22532 -0.00000 0.00000 0.00000 -0.00000 -3.22532 + Z1 0.58673 -0.00001 -0.00000 0.00000 0.00000 0.58673 + X2 -4.00344 -0.00000 0.00000 0.00000 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Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 28 0 1.760372 -1.627331 -0.205919 + 2 15 0 2.094404 0.669996 0.121891 + 3 8 0 2.142001 1.973198 -2.492678 + 4 8 0 4.645691 1.554690 1.400441 + 5 8 0 2.314897 3.073549 2.065270 + 6 8 0 1.504958 -1.562865 1.866014 + 7 8 0 -0.187457 -1.086678 -0.306439 + 8 6 0 4.434866 2.263939 0.273576 + 9 6 0 -0.517323 0.153693 -0.398821 + 10 6 0 -1.890113 0.526930 -0.578224 + 11 6 0 3.275230 1.937380 -0.452572 + 12 6 0 1.966957 0.760914 1.968073 + 13 6 0 0.412188 1.229960 -0.297262 + 14 6 0 0.721455 -2.638189 2.364097 + 15 1 0 1.279879 -3.217249 3.120077 + 16 1 0 0.488021 -3.288075 1.510842 + 17 1 0 -0.222076 -2.262597 2.787052 + 18 6 0 5.520051 2.050959 2.375708 + 19 1 0 5.377027 1.439490 3.278996 + 20 1 0 5.299484 3.106213 2.622294 + 21 1 0 6.579132 1.974907 2.068290 + 22 6 0 5.312708 3.255341 -0.177619 + 23 1 0 6.194843 3.527332 0.406674 + 24 6 0 -2.247436 1.859133 -0.715852 + 25 1 0 -3.306712 2.098051 -0.865710 + 26 6 0 -1.317477 2.916907 -0.650446 + 27 6 0 1.635951 2.691990 -3.584668 + 28 1 0 0.734942 2.160727 -3.925113 + 29 1 0 2.353175 2.742013 -4.424381 + 30 1 0 1.350126 3.720906 -3.295966 + 31 6 0 2.368959 4.297539 2.745980 + 32 1 0 1.393013 4.565265 3.191208 + 33 1 0 2.640562 5.061663 2.003467 + 34 1 0 3.132948 4.298940 3.544849 + 35 6 0 2.045945 1.940439 2.737912 + 36 6 0 1.842678 1.912031 4.122475 + 37 1 0 1.911086 2.825317 4.717130 + 38 6 0 1.529464 0.703769 4.741008 + 39 1 0 1.367561 0.680665 5.822871 + 40 6 0 0.010938 2.564653 -0.417798 + 41 1 0 0.778650 3.340138 -0.322156 + 42 6 0 5.069184 3.873721 -1.402207 + 43 1 0 5.753294 4.650293 -1.757495 + 44 6 0 3.992843 3.493610 -2.197464 + 45 1 0 3.844323 3.947113 -3.180164 + 46 6 0 3.128649 2.492151 -1.738165 + 47 6 0 1.622421 -0.426707 2.625903 + 48 6 0 1.408001 -0.469293 4.008751 + 49 1 0 1.150687 -1.405048 4.508474 + 50 6 0 2.552310 -4.416940 -0.358150 + 51 6 0 3.269806 -5.558943 -0.022079 + 52 6 0 4.399587 -5.428701 0.779752 + 53 6 0 4.767702 -4.158881 1.217790 + 54 6 0 3.990688 -3.070554 0.842534 + 55 7 0 2.902350 -3.195788 0.067961 + 56 1 0 4.987735 -6.306696 1.060771 + 57 1 0 2.939275 -6.533684 -0.387860 + 58 1 0 5.647804 -4.005877 1.846419 + 59 1 0 4.238089 -2.054162 1.172907 + 60 6 0 1.920488 -1.667166 -2.105182 + 61 1 0 1.336810 -2.551533 -2.441367 + 62 1 0 1.367182 -0.779417 -2.469549 + 63 14 0 3.608113 -1.706695 -2.910621 + 64 6 0 4.294577 -3.463748 -3.057502 + 65 1 0 3.540029 -4.180255 -3.428582 + 66 1 0 5.138933 -3.476412 -3.770842 + 67 1 0 4.679597 -3.846224 -2.096002 + 68 6 0 3.440646 -1.023639 -4.666239 + 69 1 0 2.715259 -1.605454 -5.262130 + 70 1 0 3.080074 0.020851 -4.636036 + 71 1 0 4.404767 -1.032040 -5.206135 + 72 6 0 4.958276 -0.691480 -2.069211 + 73 1 0 4.777404 0.394185 -2.152532 + 74 1 0 5.071028 -0.932208 -0.997300 + 75 1 0 5.926015 -0.901494 -2.561080 + 76 6 0 -1.802032 4.360741 -0.777731 + 77 6 0 -0.656677 5.360796 -0.653729 + 78 1 0 -0.150284 5.288869 0.324455 + 79 1 0 0.106145 5.216379 -1.438848 + 80 1 0 -1.040770 6.390947 -0.752019 + 81 6 0 -2.815098 4.661537 0.332361 + 82 1 0 -3.191403 5.697867 0.254868 + 83 1 0 -3.688364 3.987458 0.290069 + 84 1 0 -2.351512 4.543062 1.328144 + 85 6 0 -2.471315 4.567027 -2.139322 + 86 1 0 -3.337794 3.898835 -2.277535 + 87 1 0 -2.832323 5.605782 -2.249029 + 88 1 0 -1.761963 4.365432 -2.961453 + 89 15 0 -3.045076 -0.889465 -0.721483 + 90 6 0 -3.373210 -1.474900 1.018259 + 91 6 0 -2.689140 -1.135698 2.193546 + 92 6 0 -4.450850 -2.380152 1.141763 + 93 6 0 -3.084589 -1.644465 3.439477 + 94 6 0 -4.875420 -2.862017 2.382117 + 95 6 0 -4.180323 -2.490629 3.532674 + 96 1 0 -2.510760 -1.354876 4.326900 + 97 1 0 -5.728467 -3.542148 2.449089 + 98 1 0 -4.494553 -2.879357 4.506149 + 99 6 0 -4.675050 -0.042680 -1.033169 + 100 6 0 -5.289688 -0.264852 -2.283348 + 101 6 0 -5.397477 0.692952 -0.072591 + 102 6 0 -6.586626 0.197281 -2.552404 + 103 6 0 -6.701246 1.145088 -0.326450 + 104 6 0 -7.277785 0.889791 -1.564810 + 105 1 0 -7.057268 0.019195 -3.521181 + 106 1 0 -7.254292 1.708436 0.428237 + 107 1 0 -8.291266 1.248539 -1.770201 + 108 8 0 -4.568834 -0.949903 -3.191741 + 109 8 0 -4.775721 0.952397 1.096711 + 110 8 0 -5.054464 -2.733965 -0.016829 + 111 8 0 -1.603082 -0.316262 2.155741 + 112 6 0 -5.132231 -1.262649 -4.434338 + 113 1 0 -5.384450 -0.358608 -5.018514 + 114 1 0 -4.379012 -1.836175 -4.992089 + 115 1 0 -6.041253 -1.884424 -4.334465 + 116 6 0 -5.531345 1.329632 2.214233 + 117 1 0 -5.963520 2.342218 2.111567 + 118 1 0 -6.349858 0.612673 2.415162 + 119 1 0 -4.849657 1.336494 3.077784 + 120 6 0 -6.403694 -3.106107 -0.004525 + 121 1 0 -6.743816 -3.128170 -1.050843 + 122 1 0 -6.565472 -4.110502 0.428787 + 123 1 0 -7.020841 -2.375051 0.552496 + 124 6 0 -1.761802 0.978297 2.679569 + 125 1 0 -2.010332 0.967329 3.759374 + 126 1 0 -0.800917 1.502344 2.550422 + 127 1 0 -2.543160 1.536645 2.131773 + 128 6 0 1.276741 -4.609560 -1.116445 + 129 1 0 0.563140 -3.796229 -0.919905 + 130 1 0 1.454446 -4.640968 -2.204711 + 131 1 0 0.817180 -5.570876 -0.841163 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0471450 0.0294776 0.0263305 + Standard basis: def2SVP (5D, 7F) + There are 1348 symmetry adapted cartesian basis functions of A symmetry. + There are 1278 symmetry adapted basis functions of A symmetry. + 1278 basis functions, 2197 primitive gaussians, 1348 cartesian basis functions + 264 alpha electrons 264 beta electrons + nuclear repulsion energy 13934.9189238578 Hartrees. + NAtoms= 131 NActive= 131 NUniq= 131 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 131. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 13934.9031834810 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 181503 NPrTT= 665238 LenC2= 136694 LenP2D= 304103. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + Number of processors reduced to 50 by ecpmxn. + NBasis= 1278 RedAO= T EigKep= 1.72D-04 NBF= 1278 + NBsUse= 1278 1.00D-06 EigRej= -1.00D+00 NBFU= 1278 + Initial guess from the checkpoint file: "TS_5coord_L2_subst_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 1.000000 -0.000013 -0.000002 0.000004 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. + Inv3: Mode=1 IEnd= 198046875. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.70D-14 for 1771. + Iteration 1 A*A^-1 deviation from orthogonality is 7.23D-15 for 8105 238. + Iteration 1 A^-1*A deviation from unit magnitude is 1.70D-14 for 1771. + Iteration 1 A^-1*A deviation from orthogonality is 4.25D-13 for 3406 3382. + Error on total polarization charges = 0.06887 + SCF Done: E(RM06) = -5228.50721957 A.U. after 6 cycles + NFock= 6 Conv=0.64D-08 -V/T= 2.0068 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.88 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 181503 NPrTT= 665238 LenC2= 136694 LenP2D= 304103. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Number of processors reduced to 58 by ecpmxn. + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 28 0.000000000 -0.000000000 -0.000000000 + 2 15 0.000000000 -0.000000000 -0.000000000 + 3 8 0.000000000 -0.000000000 -0.000000000 + 4 8 0.000000000 -0.000000000 -0.000000000 + 5 8 0.000000000 -0.000000000 -0.000000000 + 6 8 0.000000000 -0.000000000 -0.000000000 + 7 8 0.000000000 -0.000000000 -0.000000000 + 8 6 0.000000000 -0.000000000 -0.000000000 + 9 6 0.000000000 -0.000000000 -0.000000000 + 10 6 0.000000000 -0.000000000 -0.000000000 + 11 6 0.000000000 -0.000000000 -0.000000000 + 12 6 0.000000000 -0.000000000 -0.000000000 + 13 6 0.000000000 -0.000000000 -0.000000000 + 14 6 0.000000000 -0.000000000 -0.000000000 + 15 1 0.000000000 -0.000000000 -0.000000000 + 16 1 0.000000000 -0.000000000 -0.000000000 + 17 1 0.000000000 -0.000000000 -0.000000000 + 18 6 0.000000000 -0.000000000 -0.000000000 + 19 1 0.000000000 -0.000000000 -0.000000000 + 20 1 0.000000000 -0.000000000 -0.000000000 + 21 1 0.000000000 -0.000000000 -0.000000000 + 22 6 0.000000000 -0.000000000 -0.000000000 + 23 1 0.000000000 -0.000000000 -0.000000000 + 24 6 0.000000000 -0.000000000 -0.000000000 + 25 1 0.000000000 -0.000000000 -0.000000000 + 26 6 0.000000000 -0.000000000 -0.000000000 + 27 6 0.000000000 -0.000000000 -0.000000000 + 28 1 0.000000000 -0.000000000 -0.000000000 + 29 1 0.000000000 -0.000000000 -0.000000000 + 30 1 0.000000000 -0.000000000 -0.000000000 + 31 6 0.000000000 -0.000000000 -0.000000000 + 32 1 0.000000000 -0.000000000 -0.000000000 + 33 1 0.000000000 -0.000000000 -0.000000000 + 34 1 0.000000000 -0.000000000 -0.000000000 + 35 6 0.000000000 -0.000000000 -0.000000000 + 36 6 0.000000000 -0.000000000 -0.000000000 + 37 1 0.000000000 -0.000000000 -0.000000000 + 38 6 0.000000000 -0.000000000 -0.000000000 + 39 1 0.000000000 -0.000000000 -0.000000000 + 40 6 0.000000000 -0.000000000 -0.000000000 + 41 1 0.000000000 -0.000000000 -0.000000000 + 42 6 0.000000000 -0.000000000 -0.000000000 + 43 1 0.000000000 -0.000000000 -0.000000000 + 44 6 0.000000000 -0.000000000 -0.000000000 + 45 1 0.000000000 -0.000000000 -0.000000000 + 46 6 0.000000000 -0.000000000 -0.000000000 + 47 6 0.000000000 -0.000000000 -0.000000000 + 48 6 0.000000000 -0.000000000 -0.000000000 + 49 1 0.000000000 -0.000000000 -0.000000000 + 50 6 0.000000000 -0.000000000 -0.000000000 + 51 6 0.000000000 -0.000000000 -0.000000000 + 52 6 0.000000000 -0.000000000 -0.000000000 + 53 6 0.000000000 -0.000000000 -0.000000000 + 54 6 0.000000000 -0.000000000 -0.000000000 + 55 7 0.000000000 -0.000000000 -0.000000000 + 56 1 0.000000000 -0.000000000 -0.000000000 + 57 1 0.000000000 -0.000000000 -0.000000000 + 58 1 0.000000000 -0.000000000 -0.000000000 + 59 1 0.000000000 -0.000000000 -0.000000000 + 60 6 0.000000000 -0.000000000 -0.000000000 + 61 1 0.000000000 -0.000000000 -0.000000000 + 62 1 0.000000000 -0.000000000 -0.000000000 + 63 14 0.000000000 -0.000000000 -0.000000000 + 64 6 0.000000000 -0.000000000 -0.000000000 + 65 1 0.000000000 -0.000000000 -0.000000000 + 66 1 0.000000000 -0.000000000 -0.000000000 + 67 1 0.000000000 -0.000000000 -0.000000000 + 68 6 0.000000000 -0.000000000 -0.000000000 + 69 1 0.000000000 -0.000000000 -0.000000000 + 70 1 0.000000000 -0.000000000 -0.000000000 + 71 1 0.000000000 -0.000000000 -0.000000000 + 72 6 0.000000000 -0.000000000 -0.000000000 + 73 1 0.000000000 -0.000000000 -0.000000000 + 74 1 0.000000000 -0.000000000 -0.000000000 + 75 1 0.000000000 -0.000000000 -0.000000000 + 76 6 0.000000000 -0.000000000 -0.000000000 + 77 6 0.000000000 -0.000000000 -0.000000000 + 78 1 0.000000000 -0.000000000 -0.000000000 + 79 1 0.000000000 -0.000000000 -0.000000000 + 80 1 0.000000000 -0.000000000 -0.000000000 + 81 6 0.000000000 -0.000000000 -0.000000000 + 82 1 0.000000000 -0.000000000 -0.000000000 + 83 1 0.000000000 -0.000000000 -0.000000000 + 84 1 0.000000000 -0.000000000 -0.000000000 + 85 6 0.000000000 -0.000000000 -0.000000000 + 86 1 0.000000000 -0.000000000 -0.000000000 + 87 1 0.000000000 -0.000000000 -0.000000000 + 88 1 0.000000000 -0.000000000 -0.000000000 + 89 15 0.000000000 -0.000000000 -0.000000000 + 90 6 0.000000000 -0.000000000 -0.000000000 + 91 6 0.000000000 -0.000000000 -0.000000000 + 92 6 0.000000000 -0.000000000 -0.000000000 + 93 6 0.000000000 -0.000000000 -0.000000000 + 94 6 0.000000000 -0.000000000 -0.000000000 + 95 6 0.000000000 -0.000000000 -0.000000000 + 96 1 0.000000000 -0.000000000 -0.000000000 + 97 1 0.000000000 -0.000000000 -0.000000000 + 98 1 0.000000000 -0.000000000 -0.000000000 + 99 6 0.000000000 -0.000000000 -0.000000000 + 100 6 0.000000000 -0.000000000 -0.000000000 + 101 6 0.000000000 -0.000000000 -0.000000000 + 102 6 0.000000000 -0.000000000 -0.000000000 + 103 6 0.000000000 -0.000000000 -0.000000000 + 104 6 0.000000000 -0.000000000 -0.000000000 + 105 1 0.000000000 -0.000000000 -0.000000000 + 106 1 0.000000000 -0.000000000 -0.000000000 + 107 1 0.000000000 -0.000000000 -0.000000000 + 108 8 0.000000000 -0.000000000 -0.000000000 + 109 8 0.000000000 -0.000000000 -0.000000000 + 110 8 0.000000000 -0.000000000 -0.000000000 + 111 8 0.000000000 -0.000000000 -0.000000000 + 112 6 0.000000000 -0.000000000 -0.000000000 + 113 1 0.000000000 -0.000000000 -0.000000000 + 114 1 0.000000000 -0.000000000 -0.000000000 + 115 1 0.000000000 -0.000000000 -0.000000000 + 116 6 0.000000000 -0.000000000 -0.000000000 + 117 1 0.000000000 -0.000000000 -0.000000000 + 118 1 0.000000000 -0.000000000 -0.000000000 + 119 1 0.000000000 -0.000000000 -0.000000000 + 120 6 0.000000000 -0.000000000 -0.000000000 + 121 1 0.000000000 -0.000000000 -0.000000000 + 122 1 0.000000000 -0.000000000 -0.000000000 + 123 1 0.000000000 -0.000000000 -0.000000000 + 124 6 0.000000000 -0.000000000 -0.000000000 + 125 1 0.000000000 -0.000000000 -0.000000000 + 126 1 0.000000000 -0.000000000 -0.000000000 + 127 1 0.000000000 -0.000000000 -0.000000000 + 128 6 -0.000008278 0.000039766 0.000036724 + 129 1 0.000010129 -0.000012928 -0.000017299 + 130 1 -0.000025739 -0.000006403 -0.000004663 + 131 1 0.000015027 -0.000007013 -0.000015711 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000039766 RMS 0.000003500 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000032214 RMS 0.000003058 + Search for a local minimum. + Step number 7 out of a maximum of 413 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 6 7 + DE= -3.60D-07 DEPred=-2.00D-07 R= 1.79D+00 + Trust test= 1.79D+00 RLast= 2.48D-03 DXMaxT set to 8.49D-01 + ITU= 0 1 1 1 1 1 0 + Eigenvalues --- 0.00298 0.02828 0.05842 0.06942 0.14548 + Eigenvalues --- 0.15554 0.16253 0.26317 0.32198 0.34499 + Eigenvalues --- 0.36891 0.372681000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 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Displacement 0.000123 0.001200 YES + Predicted change in Energy=-1.731542D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! X1 R(1,-1) -1.7567 -DE/DX = 0.0 ! + ! Y1 R(1,-2) -1.7068 -DE/DX = 0.0 ! + ! Z1 R(1,-3) 0.3105 -DE/DX = 0.0 ! + ! X2 R(2,-1) -2.1185 -DE/DX = 0.0 ! + ! Y2 R(2,-2) 0.5683 -DE/DX = 0.0 ! + ! Z2 R(2,-3) -0.1254 -DE/DX = 0.0 ! + ! X3 R(3,-1) -2.1751 -DE/DX = 0.0 ! + ! Y3 R(3,-2) 1.994 -DE/DX = 0.0 ! + ! Z3 R(3,-3) 2.4243 -DE/DX = 0.0 ! + ! X4 R(4,-1) -4.6831 -DE/DX = 0.0 ! + ! Y4 R(4,-2) 1.3613 -DE/DX = 0.0 ! + ! Z4 R(4,-3) -1.437 -DE/DX = 0.0 ! + ! X5 R(5,-1) -2.372 -DE/DX = 0.0 ! + ! Y5 R(5,-2) 2.8738 -DE/DX = 0.0 ! + ! Z5 R(5,-3) -2.1804 -DE/DX = 0.0 ! + ! X6 R(6,-1) -1.5071 -DE/DX = 0.0 ! + ! Y6 R(6,-2) -1.7382 -DE/DX = 0.0 ! + ! Z6 R(6,-3) -1.7629 -DE/DX = 0.0 ! + ! X7 R(7,-1) 0.1849 -DE/DX = 0.0 ! + ! Y7 R(7,-2) -1.1393 -DE/DX = 0.0 ! + ! Z7 R(7,-3) 0.3793 -DE/DX = 0.0 ! + ! X8 R(8,-1) -4.4779 -DE/DX = 0.0 ! + ! Y8 R(8,-2) 2.1259 -DE/DX = 0.0 ! + ! Z8 R(8,-3) -0.3458 -DE/DX = 0.0 ! + ! X9 R(9,-1) 0.5003 -DE/DX = 0.0 ! + ! Y9 R(9,-2) 0.1078 -DE/DX = 0.0 ! + ! Z9 R(9,-3) 0.4115 -DE/DX = 0.0 ! + ! X10 R(10,-1) 1.8691 -DE/DX = 0.0 ! + ! Y10 R(10,-2) 0.5051 -DE/DX = 0.0 ! + ! Z10 R(10,-3) 0.5689 -DE/DX = 0.0 ! + ! X11 R(11,-1) -3.3128 -DE/DX = 0.0 ! + ! Y11 R(11,-2) 1.8478 -DE/DX = 0.0 ! + ! Z11 R(11,-3) 0.3916 -DE/DX = 0.0 ! + ! X12 R(12,-1) -1.9966 -DE/DX = 0.0 ! + ! Y12 R(12,-2) 0.5726 -DE/DX = 0.0 ! + ! Z12 R(12,-3) -1.9742 -DE/DX = 0.0 ! + ! X13 R(13,-1) -0.442 -DE/DX = 0.0 ! + ! Y13 R(13,-2) 1.1671 -DE/DX = 0.0 ! + ! Z13 R(13,-3) 0.2616 -DE/DX = 0.0 ! + ! X14 R(14,-1) -0.7122 -DE/DX = 0.0 ! + ! Y14 R(14,-2) -2.8268 -DE/DX = 0.0 ! + ! Z14 R(14,-3) -2.2116 -DE/DX = 0.0 ! + ! X15 R(15,-1) -1.2656 -DE/DX = 0.0 ! + ! Y15 R(15,-2) -3.4477 -DE/DX = 0.0 ! + ! Z15 R(15,-3) -2.9374 -DE/DX = 0.0 ! + ! X16 R(16,-1) -0.4691 -DE/DX = 0.0 ! + ! Y16 R(16,-2) -3.4325 -DE/DX = 0.0 ! + ! Z16 R(16,-3) -1.329 -DE/DX = 0.0 ! + ! X17 R(17,-1) 0.2258 -DE/DX = 0.0 ! + ! Y17 R(17,-2) -2.4609 -DE/DX = 0.0 ! + ! Z17 R(17,-3) -2.6547 -DE/DX = 0.0 ! + ! X18 R(18,-1) -5.5656 -DE/DX = 0.0 ! + ! Y18 R(18,-2) 1.8003 -DE/DX = 0.0 ! + ! Z18 R(18,-3) -2.4322 -DE/DX = 0.0 ! + ! X19 R(19,-1) -5.4176 -DE/DX = 0.0 ! + ! Y19 R(19,-2) 1.1482 -DE/DX = 0.0 ! + ! Z19 R(19,-3) -3.3058 -DE/DX = 0.0 ! + ! X20 R(20,-1) -5.3581 -DE/DX = 0.0 ! + ! Y20 R(20,-2) 2.8451 -DE/DX = 0.0 ! + ! Z20 R(20,-3) -2.7294 -DE/DX = 0.0 ! + ! X21 R(21,-1) -6.623 -DE/DX = 0.0 ! + ! Y21 R(21,-2) 1.7267 -DE/DX = 0.0 ! + ! Z21 R(21,-3) -2.1183 -DE/DX = 0.0 ! + ! X22 R(22,-1) -5.3663 -DE/DX = 0.0 ! + ! Y22 R(22,-2) 3.1274 -DE/DX = 0.0 ! + ! Z22 R(22,-3) 0.0602 -DE/DX = 0.0 ! + ! X23 R(23,-1) -6.2529 -DE/DX = 0.0 ! + ! Y23 R(23,-2) 3.3609 -DE/DX = 0.0 ! + ! Z23 R(23,-3) -0.5337 -DE/DX = 0.0 ! + ! X24 R(24,-1) 2.2111 -DE/DX = 0.0 ! + ! Y24 R(24,-2) 1.8464 -DE/DX = 0.0 ! + ! Z24 R(24,-3) 0.6418 -DE/DX = 0.0 ! + ! X25 R(25,-1) 3.2678 -DE/DX = 0.0 ! + ! Y25 R(25,-2) 2.1045 -DE/DX = 0.0 ! + ! Z25 R(25,-3) 0.777 -DE/DX = 0.0 ! + ! X26 R(26,-1) 1.2686 -DE/DX = 0.0 ! + ! Y26 R(26,-2) 2.889 -DE/DX = 0.0 ! + ! Z26 R(26,-3) 0.5289 -DE/DX = 0.0 ! + ! X27 R(27,-1) -1.6749 -DE/DX = 0.0 ! + ! Y27 R(27,-2) 2.7698 -DE/DX = 0.0 ! + ! Z27 R(27,-3) 3.4793 -DE/DX = 0.0 ! + ! X28 R(28,-1) -0.7669 -DE/DX = 0.0 ! + ! Y28 R(28,-2) 2.2659 -DE/DX = 0.0 ! + ! Z28 R(28,-3) 3.842 -DE/DX = 0.0 ! + ! X29 R(29,-1) -2.3906 -DE/DX = 0.0 ! + ! Y29 R(29,-2) 2.8515 -DE/DX = 0.0 ! + ! Z29 R(29,-3) 4.3178 -DE/DX = 0.0 ! + ! X30 R(30,-1) -1.4019 -DE/DX = 0.0 ! + ! Y30 R(30,-2) 3.7871 -DE/DX = 0.0 ! + ! Z30 R(30,-3) 3.141 -DE/DX = 0.0 ! + ! X31 R(31,-1) -2.4421 -DE/DX = 0.0 ! + ! Y31 R(31,-2) 4.0632 -DE/DX = 0.0 ! + ! Z31 R(31,-3) -2.9184 -DE/DX = 0.0 ! + ! X32 R(32,-1) -1.4704 -DE/DX = 0.0 ! + ! Y32 R(32,-2) 4.3207 -DE/DX = 0.0 ! + ! Z32 R(32,-3) -3.3788 -DE/DX = 0.0 ! + ! X33 R(33,-1) -2.7208 -DE/DX = 0.0 ! + ! Y33 R(33,-2) 4.8586 -DE/DX = 0.0 ! + ! Z33 R(33,-3) -2.2124 -DE/DX = 0.0 ! + ! X34 R(34,-1) -3.208 -DE/DX = 0.0 ! + ! Y34 R(34,-2) 4.0176 -DE/DX = 0.0 ! + ! Z34 R(34,-3) -3.7142 -DE/DX = 0.0 ! + ! X35 R(35,-1) -2.0913 -DE/DX = 0.0 ! + ! Y35 R(35,-2) 1.7131 -DE/DX = 0.0 ! + ! Z35 R(35,-3) -2.7991 -DE/DX = 0.0 ! + ! X36 R(36,-1) -1.8911 -DE/DX = 0.0 ! + ! Y36 R(36,-2) 1.6211 -DE/DX = 0.0 ! + ! Z36 R(36,-3) -4.1813 -DE/DX = 0.0 ! + ! X37 R(37,-1) -1.9717 -DE/DX = 0.0 ! + ! Y37 R(37,-2) 2.5041 -DE/DX = 0.0 ! + ! Z37 R(37,-3) -4.8186 -DE/DX = 0.0 ! + ! X38 R(38,-1) -1.5652 -DE/DX = 0.0 ! + ! Y38 R(38,-2) 0.3884 -DE/DX = 0.0 ! + ! Z38 R(38,-3) -4.7425 -DE/DX = 0.0 ! + ! X39 R(39,-1) -1.4057 -DE/DX = 0.0 ! + ! Y39 R(39,-2) 0.3157 -DE/DX = 0.0 ! + ! Z39 R(39,-3) -5.8225 -DE/DX = 0.0 ! + ! X40 R(40,-1) -0.0562 -DE/DX = 0.0 ! + ! Y40 R(40,-2) 2.5106 -DE/DX = 0.0 ! + ! Z40 R(40,-3) 0.3172 -DE/DX = 0.0 ! + ! X41 R(41,-1) -0.8332 -DE/DX = 0.0 ! + ! Y41 R(41,-2) 3.2717 -DE/DX = 0.0 ! + ! Z41 R(41,-3) 0.1871 -DE/DX = 0.0 ! + ! X42 R(42,-1) -5.1271 -DE/DX = 0.0 ! + ! Y42 R(42,-2) 3.8062 -DE/DX = 0.0 ! + ! Z42 R(42,-3) 1.2533 -DE/DX = 0.0 ! + ! X43 R(43,-1) -5.8194 -DE/DX = 0.0 ! + ! Y43 R(43,-2) 4.5908 -DE/DX = 0.0 ! + ! Z43 R(43,-3) 1.5732 -DE/DX = 0.0 ! + ! X44 R(44,-1) -4.0444 -DE/DX = 0.0 ! + ! Y44 R(44,-2) 3.477 -DE/DX = 0.0 ! + ! Z44 R(44,-3) 2.0625 -DE/DX = 0.0 ! + ! X45 R(45,-1) -3.8988 -DE/DX = 0.0 ! + ! Y45 R(45,-2) 3.9785 -DE/DX = 0.0 ! + ! Z45 R(45,-3) 3.022 -DE/DX = 0.0 ! + ! X46 R(46,-1) -3.1696 -DE/DX = 0.0 ! + ! Y46 R(46,-2) 2.4649 -DE/DX = 0.0 ! + ! Z46 R(46,-3) 1.6488 -DE/DX = 0.0 ! + ! X47 R(47,-1) -1.6398 -DE/DX = 0.0 ! + ! Y47 R(47,-2) -0.641 -DE/DX = 0.0 ! + ! Z47 R(47,-3) -2.5757 -DE/DX = 0.0 ! + ! X48 R(48,-1) -1.4282 -DE/DX = 0.0 ! + ! Y48 R(48,-2) -0.7469 -DE/DX = 0.0 ! + ! Z48 R(48,-3) -3.9556 -DE/DX = 0.0 ! + ! X49 R(49,-1) -1.1611 -DE/DX = 0.0 ! + ! Y49 R(49,-2) -1.7024 -DE/DX = 0.0 ! + ! Z49 R(49,-3) -4.4109 -DE/DX = 0.0 ! + ! X50 R(50,-1) -2.5154 -DE/DX = 0.0 ! + ! Y50 R(50,-2) -4.495 -DE/DX = 0.0 ! + ! Z50 R(50,-3) 0.5978 -DE/DX = 0.0 ! + ! X51 R(51,-1) -3.2203 -DE/DX = 0.0 ! + ! Y51 R(51,-2) -5.66 -DE/DX = 0.0 ! + ! Z51 R(51,-3) 0.3186 -DE/DX = 0.0 ! + ! X52 R(52,-1) -4.3535 -DE/DX = 0.0 ! + ! Y52 R(52,-2) -5.5812 -DE/DX = 0.0 ! + ! Z52 R(52,-3) -0.4851 -DE/DX = 0.0 ! + ! X53 R(53,-1) -4.7375 -DE/DX = 0.0 ! + ! Y53 R(53,-2) -4.3381 -DE/DX = 0.0 ! + ! Z53 R(53,-3) -0.9821 -DE/DX = 0.0 ! + ! X54 R(54,-1) -3.9725 -DE/DX = 0.0 ! + ! Y54 R(54,-2) -3.2242 -DE/DX = 0.0 ! + ! Z54 R(54,-3) -0.6614 -DE/DX = 0.0 ! + ! X55 R(55,-1) -2.8808 -DE/DX = 0.0 ! + ! Y55 R(55,-2) -3.2997 -DE/DX = 0.0 ! + ! Z55 R(55,-3) 0.115 -DE/DX = 0.0 ! + ! X56 R(56,-1) -4.9319 -DE/DX = 0.0 ! + ! Y56 R(56,-2) -6.4784 -DE/DX = 0.0 ! + ! Z56 R(56,-3) -0.7223 -DE/DX = 0.0 ! + ! X57 R(57,-1) -2.8774 -DE/DX = 0.0 ! + ! Y57 R(57,-2) -6.6122 -DE/DX = 0.0 ! + ! Z57 R(57,-3) 0.7294 -DE/DX = 0.0 ! + ! X58 R(58,-1) -5.6209 -DE/DX = 0.0 ! + ! Y58 R(58,-2) -4.2255 -DE/DX = 0.0 ! + ! Z58 R(58,-3) -1.6146 -DE/DX = 0.0 ! + ! X59 R(59,-1) -4.2326 -DE/DX = 0.0 ! + ! Y59 R(59,-2) -2.2276 -DE/DX = 0.0 ! + ! Z59 R(59,-3) -1.0391 -DE/DX = 0.0 ! + ! X60 R(60,-1) -1.9118 -DE/DX = 0.0 ! + ! Y60 R(60,-2) -1.6579 -DE/DX = 0.0 ! + ! Z60 R(60,-3) 2.21 -DE/DX = 0.0 ! + ! X61 R(61,-1) -1.3169 -DE/DX = 0.0 ! + ! Y61 R(61,-2) -2.5184 -DE/DX = 0.0 ! + ! Z61 R(61,-3) 2.5861 -DE/DX = 0.0 ! + ! X62 R(62,-1) -1.368 -DE/DX = 0.0 ! + ! Y62 R(62,-2) -0.7474 -DE/DX = 0.0 ! + ! Z62 R(62,-3) 2.53 -DE/DX = 0.0 ! + ! X63 R(63,-1) -3.5968 -DE/DX = 0.0 ! + ! Y63 R(63,-2) -1.6786 -DE/DX = 0.0 ! + ! Z63 R(63,-3) 3.0214 -DE/DX = 0.0 ! + ! X64 R(64,-1) -4.2622 -DE/DX = 0.0 ! + ! Y64 R(64,-2) -3.4345 -DE/DX = 0.0 ! + ! Z64 R(64,-3) 3.2538 -DE/DX = 0.0 ! + ! X65 R(65,-1) -3.4984 -DE/DX = 0.0 ! + ! Y65 R(65,-2) -4.1237 -DE/DX = 0.0 ! + ! Z65 R(65,-3) 3.6564 -DE/DX = 0.0 ! + ! X66 R(66,-1) -5.1047 -DE/DX = 0.0 ! + ! Y66 R(66,-2) -3.423 -DE/DX = 0.0 ! + ! Z66 R(66,-3) 3.9695 -DE/DX = 0.0 ! + ! X67 R(67,-1) -4.6451 -DE/DX = 0.0 ! + ! Y67 R(67,-2) -3.8668 -DE/DX = 0.0 ! + ! Z67 R(67,-3) 2.3128 -DE/DX = 0.0 ! + ! X68 R(68,-1) -3.4332 -DE/DX = 0.0 ! + ! Y68 R(68,-2) -0.9107 -DE/DX = 0.0 ! + ! Z68 R(68,-3) 4.742 -DE/DX = 0.0 ! + ! X69 R(69,-1) -2.6995 -DE/DX = 0.0 ! + ! Y69 R(69,-2) -1.455 -DE/DX = 0.0 ! + ! Z69 R(69,-3) 5.3627 -DE/DX = 0.0 ! + ! X70 R(70,-1) -3.085 -DE/DX = 0.0 ! + ! Y70 R(70,-2) 0.1352 -DE/DX = 0.0 ! + ! Z70 R(70,-3) 4.661 -DE/DX = 0.0 ! + ! X71 R(71,-1) -4.3958 -DE/DX = 0.0 ! + ! Y71 R(71,-2) -0.9046 -DE/DX = 0.0 ! + ! Z71 R(71,-3) 5.2845 -DE/DX = 0.0 ! + ! X72 R(72,-1) -4.9609 -DE/DX = 0.0 ! + ! Y72 R(72,-2) -0.7204 -DE/DX = 0.0 ! + ! Z72 R(72,-3) 2.1366 -DE/DX = 0.0 ! + ! X73 R(73,-1) -4.7926 -DE/DX = 0.0 ! + ! Y73 R(73,-2) 0.37 -DE/DX = 0.0 ! + ! Z73 R(73,-3) 2.1676 -DE/DX = 0.0 ! + ! X74 R(74,-1) -5.0734 -DE/DX = 0.0 ! + ! Y74 R(74,-2) -1.0132 -DE/DX = 0.0 ! + ! Z74 R(74,-3) 1.0777 -DE/DX = 0.0 ! + ! X75 R(75,-1) -5.9249 -DE/DX = 0.0 ! + ! Y75 R(75,-2) -0.918 -DE/DX = 0.0 ! + ! Z75 R(75,-3) 2.6408 -DE/DX = 0.0 ! + ! X76 R(76,-1) 1.7364 -DE/DX = 0.0 ! + ! Y76 R(76,-2) 4.3428 -DE/DX = 0.0 ! + ! Z76 R(76,-3) 0.5858 -DE/DX = 0.0 ! + ! X77 R(77,-1) 0.5791 -DE/DX = 0.0 ! + ! Y77 R(77,-2) 5.3224 -DE/DX = 0.0 ! + ! Z77 R(77,-3) 0.4177 -DE/DX = 0.0 ! + ! X78 R(78,-1) 0.0712 -DE/DX = 0.0 ! + ! Y78 R(78,-2) 5.198 -DE/DX = 0.0 ! + ! Z78 R(78,-3) -0.5544 -DE/DX = 0.0 ! + ! X79 R(79,-1) -0.1801 -DE/DX = 0.0 ! + ! Y79 R(79,-2) 5.2067 -DE/DX = 0.0 ! + ! Z79 R(79,-3) 1.2111 -DE/DX = 0.0 ! + ! X80 R(80,-1) 0.9513 -DE/DX = 0.0 ! + ! Y80 R(80,-2) 6.3605 -DE/DX = 0.0 ! + ! Z80 R(80,-3) 0.4657 -DE/DX = 0.0 ! + ! X81 R(81,-1) 2.7432 -DE/DX = 0.0 ! + ! Y81 R(81,-2) 4.6021 -DE/DX = 0.0 ! + ! Z81 R(81,-3) -0.5404 -DE/DX = 0.0 ! + ! X82 R(82,-1) 3.1075 -DE/DX = 0.0 ! + ! Y82 R(82,-2) 5.6452 -DE/DX = 0.0 ! + ! Z82 R(82,-3) -0.5135 -DE/DX = 0.0 ! + ! X83 R(83,-1) 3.6244 -DE/DX = 0.0 ! + ! Y83 R(83,-2) 3.941 -DE/DX = 0.0 ! + ! Z83 R(83,-3) -0.4686 -DE/DX = 0.0 ! + ! X84 R(84,-1) 2.2786 -DE/DX = 0.0 ! + ! Y84 R(84,-2) 4.4309 -DE/DX = 0.0 ! + ! Z84 R(84,-3) -1.528 -DE/DX = 0.0 ! + ! X85 R(85,-1) 2.4065 -DE/DX = 0.0 ! + ! Y85 R(85,-2) 4.6215 -DE/DX = 0.0 ! + ! Z85 R(85,-3) 1.934 -DE/DX = 0.0 ! + ! X86 R(86,-1) 3.2811 -DE/DX = 0.0 ! + ! Y86 R(86,-2) 3.9708 -DE/DX = 0.0 ! + ! Z86 R(86,-3) 2.1013 -DE/DX = 0.0 ! + ! X87 R(87,-1) 2.7556 -DE/DX = 0.0 ! + ! Y87 R(87,-2) 5.6684 -DE/DX = 0.0 ! + ! Z87 R(87,-3) 1.993 -DE/DX = 0.0 ! + ! X88 R(88,-1) 1.7016 -DE/DX = 0.0 ! + ! Y88 R(88,-2) 4.4511 -DE/DX = 0.0 ! + ! Z88 R(88,-3) 2.7669 -DE/DX = 0.0 ! + ! X89 R(89,-1) 3.041 -DE/DX = 0.0 ! + ! Y89 R(89,-2) -0.8893 -DE/DX = 0.0 ! + ! Z89 R(89,-3) 0.776 -DE/DX = 0.0 ! + ! X90 R(90,-1) 3.3717 -DE/DX = 0.0 ! + ! Y90 R(90,-2) -1.5532 -DE/DX = 0.0 ! + ! Z90 R(90,-3) -0.9349 -DE/DX = 0.0 ! + ! X91 R(91,-1) 2.6809 -DE/DX = 0.0 ! + ! Y91 R(91,-2) -1.2784 -DE/DX = 0.0 ! + ! Z91 R(91,-3) -2.1229 -DE/DX = 0.0 ! + ! X92 R(92,-1) 4.4596 -DE/DX = 0.0 ! + ! Y92 R(92,-2) -2.4507 -DE/DX = 0.0 ! + ! Z92 R(92,-3) -1.0183 -DE/DX = 0.0 ! + ! X93 R(93,-1) 3.0793 -DE/DX = 0.0 ! + ! Y93 R(93,-2) -1.8413 -DE/DX = 0.0 ! + ! Z93 R(93,-3) -3.3444 -DE/DX = 0.0 ! + ! X94 R(94,-1) 4.8868 -DE/DX = 0.0 ! + ! Y94 R(94,-2) -2.9862 -DE/DX = 0.0 ! + ! Z94 R(94,-3) -2.2356 -DE/DX = 0.0 ! + ! X95 R(95,-1) 4.1846 -DE/DX = 0.0 ! + ! Y95 R(95,-2) -2.6782 -DE/DX = 0.0 ! + ! Z95 R(95,-3) -3.4004 -DE/DX = 0.0 ! + ! X96 R(96,-1) 2.4999 -DE/DX = 0.0 ! + ! Y96 R(96,-2) -1.601 -DE/DX = 0.0 ! + ! Z96 R(96,-3) -4.2429 -DE/DX = 0.0 ! + ! X97 R(97,-1) 5.7476 -DE/DX = 0.0 ! + ! Y97 R(97,-2) -3.6588 -DE/DX = 0.0 ! + ! Z97 R(97,-3) -2.2726 -DE/DX = 0.0 ! + ! X98 R(98,-1) 4.501 -DE/DX = 0.0 ! + ! Y98 R(98,-2) -3.1092 -DE/DX = 0.0 ! + ! Z98 R(98,-3) -4.3552 -DE/DX = 0.0 ! + ! X99 R(99,-1) 4.6616 -DE/DX = 0.0 ! + ! Y99 R(99,-2) -0.0098 -DE/DX = 0.0 ! + ! Z99 R(99,-3) 1.0421 -DE/DX = 0.0 ! + ! X100 R(100,-1) 5.2819 -DE/DX = 0.0 ! + ! Y100 R(100,-2) -0.1649 -DE/DX = 0.0 ! + ! Z100 R(100,-3) 2.2996 -DE/DX = 0.0 ! + ! X101 R(101,-1) 5.373 -DE/DX = 0.0 ! + ! Y101 R(101,-2) 0.6876 -DE/DX = 0.0 ! + ! Z101 R(101,-3) 0.0454 -DE/DX = 0.0 ! + ! X102 R(102,-1) 6.5739 -DE/DX = 0.0 ! + ! Y102 R(102,-2) 0.3245 -DE/DX = 0.0 ! + ! Z102 R(102,-3) 2.5425 -DE/DX = 0.0 ! + ! X103 R(103,-1) 6.672 -DE/DX = 0.0 ! + ! Y103 R(103,-2) 1.1664 -DE/DX = 0.0 ! + ! Z103 R(103,-3) 0.2736 -DE/DX = 0.0 ! + ! X104 R(104,-1) 7.2545 -DE/DX = 0.0 ! + ! Y104 R(104,-2) 0.9772 -DE/DX = 0.0 ! + ! Z104 R(104,-3) 1.521 -DE/DX = 0.0 ! + ! X105 R(105,-1) 7.049 -DE/DX = 0.0 ! + ! Y105 R(105,-2) 0.1983 -DE/DX = 0.0 ! + ! Z105 R(105,-3) 3.5172 -DE/DX = 0.0 ! + ! X106 R(106,-1) 7.2165 -DE/DX = 0.0 ! + ! Y106 R(106,-2) 1.6996 -DE/DX = 0.0 ! + ! Z106 R(106,-3) -0.5087 -DE/DX = 0.0 ! + ! X107 R(107,-1) 8.2642 -DE/DX = 0.0 ! + ! Y107 R(107,-2) 1.3571 -DE/DX = 0.0 ! + ! Z107 R(107,-3) 1.706 -DE/DX = 0.0 ! + ! X108 R(108,-1) 4.5713 -DE/DX = 0.0 ! + ! Y108 R(108,-2) -0.8143 -DE/DX = 0.0 ! + ! Z108 R(108,-3) 3.2418 -DE/DX = 0.0 ! + ! X109 R(109,-1) 4.7454 -DE/DX = 0.0 ! + ! Y109 R(109,-2) 0.8838 -DE/DX = 0.0 ! + ! Z109 R(109,-3) -1.133 -DE/DX = 0.0 ! + ! X110 R(110,-1) 5.0702 -DE/DX = 0.0 ! + ! Y110 R(110,-2) -2.7419 -DE/DX = 0.0 ! + ! Z110 R(110,-3) 0.154 -DE/DX = 0.0 ! + ! X111 R(111,-1) 1.5854 -DE/DX = 0.0 ! + ! Y111 R(111,-2) -0.4707 -DE/DX = 0.0 ! + ! Z111 R(111,-3) -2.121 -DE/DX = 0.0 ! + ! X112 R(112,-1) 5.1414 -DE/DX = 0.0 ! + ! Y112 R(112,-2) -1.0608 -DE/DX = 0.0 ! + ! Z112 R(112,-3) 4.4962 -DE/DX = 0.0 ! + ! X113 R(113,-1) 5.3843 -DE/DX = 0.0 ! + ! Y113 R(113,-2) -0.1271 -DE/DX = 0.0 ! + ! Z113 R(113,-3) 5.0359 -DE/DX = 0.0 ! + ! X114 R(114,-1) 4.3963 -DE/DX = 0.0 ! + ! Y114 R(114,-2) -1.6159 -DE/DX = 0.0 ! + ! Z114 R(114,-3) 5.0828 -DE/DX = 0.0 ! + ! X115 R(115,-1) 6.0574 -DE/DX = 0.0 ! + ! Y115 R(115,-2) -1.6761 -DE/DX = 0.0 ! + ! Z115 R(115,-3) 4.4233 -DE/DX = 0.0 ! + ! X116 R(116,-1) 5.4938 -DE/DX = 0.0 ! + ! Y116 R(116,-2) 1.2161 -DE/DX = 0.0 ! + ! Z116 R(116,-3) -2.2695 -DE/DX = 0.0 ! + ! X117 R(117,-1) 5.9143 -DE/DX = 0.0 ! + ! Y117 R(117,-2) 2.2373 -DE/DX = 0.0 ! + ! Z117 R(117,-3) -2.2165 -DE/DX = 0.0 ! + ! X118 R(118,-1) 6.3202 -DE/DX = 0.0 ! + ! Y118 R(118,-2) 0.4999 -DE/DX = 0.0 ! + ! Z118 R(118,-3) -2.4385 -DE/DX = 0.0 ! + ! X119 R(119,-1) 4.81 -DE/DX = 0.0 ! + ! Y119 R(119,-2) 1.1738 -DE/DX = 0.0 ! + ! Z119 R(119,-3) -3.1304 -DE/DX = 0.0 ! + ! X120 R(120,-1) 6.4237 -DE/DX = 0.0 ! + ! Y120 R(120,-2) -3.0984 -DE/DX = 0.0 ! + ! Z120 R(120,-3) 0.1554 -DE/DX = 0.0 ! + ! X121 R(121,-1) 6.7665 -DE/DX = 0.0 ! + ! Y121 R(121,-2) -3.0667 -DE/DX = 0.0 ! + ! Z121 R(121,-3) 1.2006 -DE/DX = 0.0 ! + ! X122 R(122,-1) 6.5962 -DE/DX = 0.0 ! + ! Y122 R(122,-2) -4.1204 -DE/DX = 0.0 ! + ! Z122 R(122,-3) -0.23 -DE/DX = 0.0 ! + ! X123 R(123,-1) 7.0308 -DE/DX = 0.0 ! + ! Y123 R(123,-2) -2.3876 -DE/DX = 0.0 ! + ! Z123 R(123,-3) -0.4376 -DE/DX = 0.0 ! + ! X124 R(124,-1) 1.7276 -DE/DX = 0.0 ! + ! Y124 R(124,-2) 0.7991 -DE/DX = 0.0 ! + ! Z124 R(124,-3) -2.7063 -DE/DX = 0.0 ! + ! X125 R(125,-1) 1.9736 -DE/DX = 0.0 ! + ! Y125 R(125,-2) 0.7396 -DE/DX = 0.0 ! + ! Z125 R(125,-3) -3.7851 -DE/DX = 0.0 ! + ! X126 R(126,-1) 0.7609 -DE/DX = 0.0 ! + ! Y126 R(126,-2) 1.3175 -DE/DX = 0.0 ! + ! Z126 R(126,-3) -2.5994 -DE/DX = 0.0 ! + ! X127 R(127,-1) 2.5036 -DE/DX = 0.0 ! + ! Y127 R(127,-2) 1.392 -DE/DX = 0.0 ! + ! Z127 R(127,-3) -2.1881 -DE/DX = 0.0 ! + ! R1 R(50,128) 1.4964 -DE/DX = 0.0 ! + ! R2 R(128,129) 1.0997 -DE/DX = 0.0 ! + ! R3 R(128,130) 1.1031 -DE/DX = 0.0 ! + ! R4 R(128,131) 1.1005 -DE/DX = 0.0 ! + ! A1 A(51,50,128) 117.1806 -DE/DX = 0.0 ! + ! A2 A(55,50,128) 120.077 -DE/DX = 0.0 ! + ! A3 A(50,128,129) 111.5537 -DE/DX = 0.0 ! + ! A4 A(50,128,130) 111.4856 -DE/DX = 0.0 ! + ! A5 A(50,128,131) 109.9775 -DE/DX = 0.0 ! + ! A6 A(129,128,130) 107.5719 -DE/DX = 0.0 ! + ! A7 A(129,128,131) 109.2911 -DE/DX = 0.0 ! + ! A8 A(130,128,131) 106.8084 -DE/DX = 0.0 ! + ! D1 D(128,50,51,52) -174.6007 -DE/DX = 0.0 ! + ! D2 D(128,50,51,57) 5.3388 -DE/DX = 0.0 ! + ! D3 D(128,50,55,1) 2.3787 -DE/DX = 0.0 ! + ! D4 D(128,50,55,54) 174.3493 -DE/DX = 0.0 ! + ! D5 D(51,50,128,129) 152.1599 -DE/DX = 0.0 ! + ! D6 D(51,50,128,130) -87.554 -DE/DX = 0.0 ! + ! D7 D(51,50,128,131) 30.7244 -DE/DX = 0.0 ! + ! D8 D(55,50,128,129) -22.1443 -DE/DX = 0.0 ! + ! D9 D(55,50,128,130) 98.1418 -DE/DX = 0.0 ! + ! D10 D(55,50,128,131) -143.5798 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C52H65NNiO9P2Si + Framework group C1[X(C52H65NNiO9P2Si)] + Deg. of freedom 387 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 28 0 1.760372 -1.627331 -0.205919 + 2 15 0 2.094404 0.669996 0.121891 + 3 8 0 2.142001 1.973198 -2.492678 + 4 8 0 4.645691 1.554690 1.400441 + 5 8 0 2.314897 3.073549 2.065270 + 6 8 0 1.504958 -1.562865 1.866014 + 7 8 0 -0.187457 -1.086678 -0.306439 + 8 6 0 4.434866 2.263939 0.273576 + 9 6 0 -0.517323 0.153693 -0.398821 + 10 6 0 -1.890113 0.526930 -0.578224 + 11 6 0 3.275230 1.937380 -0.452572 + 12 6 0 1.966957 0.760914 1.968073 + 13 6 0 0.412188 1.229960 -0.297262 + 14 6 0 0.721455 -2.638189 2.364097 + 15 1 0 1.279879 -3.217249 3.120077 + 16 1 0 0.488021 -3.288075 1.510842 + 17 1 0 -0.222076 -2.262597 2.787052 + 18 6 0 5.520051 2.050959 2.375708 + 19 1 0 5.377027 1.439490 3.278996 + 20 1 0 5.299484 3.106213 2.622294 + 21 1 0 6.579132 1.974907 2.068290 + 22 6 0 5.312708 3.255341 -0.177619 + 23 1 0 6.194843 3.527332 0.406674 + 24 6 0 -2.247436 1.859133 -0.715852 + 25 1 0 -3.306712 2.098051 -0.865710 + 26 6 0 -1.317477 2.916907 -0.650446 + 27 6 0 1.635951 2.691990 -3.584668 + 28 1 0 0.734942 2.160727 -3.925113 + 29 1 0 2.353175 2.742013 -4.424381 + 30 1 0 1.350126 3.720906 -3.295966 + 31 6 0 2.368959 4.297539 2.745980 + 32 1 0 1.393013 4.565265 3.191208 + 33 1 0 2.640562 5.061663 2.003467 + 34 1 0 3.132948 4.298940 3.544849 + 35 6 0 2.045945 1.940439 2.737912 + 36 6 0 1.842678 1.912031 4.122475 + 37 1 0 1.911086 2.825317 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(A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -300.07642 -77.21568 -77.19166 -66.21282 -35.97188 + Alpha occ. eigenvalues -- -31.33595 -31.31456 -31.29660 -19.26633 -19.24433 + Alpha occ. eigenvalues -- -19.24109 -19.23709 -19.23667 -19.23602 -19.23301 + Alpha occ. eigenvalues -- -19.21341 -19.14381 -14.43020 -10.31932 -10.31673 + Alpha occ. eigenvalues -- -10.31124 -10.31066 -10.30910 -10.30905 -10.30462 + Alpha occ. eigenvalues -- -10.30409 -10.29832 -10.29759 -10.29624 -10.29601 + Alpha occ. eigenvalues -- -10.29574 -10.29222 -10.29118 -10.29018 -10.28992 + Alpha occ. eigenvalues -- -10.27775 -10.27587 -10.27172 -10.26430 -10.26205 + Alpha occ. eigenvalues -- -10.25585 -10.25092 -10.25074 -10.24744 -10.24719 + Alpha occ. eigenvalues -- -10.24433 -10.24410 -10.24344 -10.24214 -10.23902 + Alpha occ. eigenvalues -- -10.23887 -10.23849 -10.23845 -10.23709 -10.23646 + Alpha occ. eigenvalues -- -10.23606 -10.23579 -10.23418 -10.22477 -10.22440 + Alpha occ. eigenvalues -- -10.22420 -10.22302 -10.22254 -10.21562 -10.21155 + Alpha occ. eigenvalues -- -10.21058 -10.20528 -10.20219 -10.20209 -10.18329 + Alpha occ. eigenvalues -- -6.66067 -6.63776 -5.33102 -4.78304 -4.78206 + Alpha occ. eigenvalues -- -4.77790 -4.76014 -4.75941 -4.75400 -4.03443 + Alpha occ. eigenvalues -- -3.65288 -3.65275 -3.65190 -2.61345 -2.59085 + Alpha occ. eigenvalues -- -2.56591 -1.09675 -1.09056 -1.08401 -1.08203 + Alpha occ. eigenvalues -- -1.08188 -1.08038 -1.07793 -1.05858 -0.97784 + Alpha occ. eigenvalues -- -0.97461 -0.86024 -0.85424 -0.85083 -0.84747 + Alpha occ. eigenvalues -- -0.83454 -0.82038 -0.79850 -0.79445 -0.77931 + Alpha occ. eigenvalues -- -0.76924 -0.76352 -0.76106 -0.75622 -0.75479 + Alpha occ. eigenvalues -- -0.75239 -0.74517 -0.72864 -0.70821 -0.70685 + Alpha occ. eigenvalues -- -0.70164 -0.70005 -0.69971 -0.69727 -0.69004 + Alpha occ. eigenvalues -- -0.68838 -0.68454 -0.68284 -0.67544 -0.67316 + Alpha occ. eigenvalues -- -0.67078 -0.65719 -0.65498 -0.65024 -0.64807 + Alpha occ. eigenvalues -- -0.63659 -0.62708 -0.61802 -0.61583 -0.60704 + Alpha occ. eigenvalues -- -0.59745 -0.58940 -0.58417 -0.58150 -0.58001 + Alpha occ. eigenvalues -- -0.57892 -0.57270 -0.55543 -0.55052 -0.54341 + Alpha occ. eigenvalues -- -0.53679 -0.53477 -0.52655 -0.52497 -0.51712 + Alpha occ. eigenvalues -- -0.51398 -0.51182 -0.50827 -0.50305 -0.50098 + Alpha occ. eigenvalues -- -0.49574 -0.49437 -0.49284 -0.48966 -0.48488 + Alpha occ. eigenvalues -- -0.48428 -0.48222 -0.47999 -0.47836 -0.47457 + Alpha occ. eigenvalues -- -0.47395 -0.47156 -0.46973 -0.46860 -0.46815 + Alpha occ. eigenvalues -- -0.46393 -0.46357 -0.46257 -0.45628 -0.45388 + Alpha occ. eigenvalues -- -0.44950 -0.44483 -0.44221 -0.44188 -0.43832 + Alpha occ. eigenvalues -- -0.43390 -0.43331 -0.43062 -0.42030 -0.41818 + Alpha occ. eigenvalues -- -0.41612 -0.41473 -0.41302 -0.40904 -0.40742 + Alpha occ. eigenvalues -- -0.40629 -0.40564 -0.40344 -0.40101 -0.39845 + Alpha occ. eigenvalues -- -0.39757 -0.39544 -0.39124 -0.39012 -0.38803 + Alpha occ. eigenvalues -- -0.38798 -0.38453 -0.38330 -0.38139 -0.38037 + Alpha occ. eigenvalues -- -0.37901 -0.37839 -0.37701 -0.37641 -0.37606 + Alpha occ. eigenvalues -- -0.37422 -0.37289 -0.37272 -0.37043 -0.36649 + Alpha occ. eigenvalues -- -0.36492 -0.36231 -0.35821 -0.35559 -0.35482 + Alpha occ. eigenvalues -- -0.35460 -0.35177 -0.34968 -0.34486 -0.34053 + Alpha occ. eigenvalues -- -0.33755 -0.33689 -0.33474 -0.33371 -0.33148 + Alpha occ. eigenvalues -- -0.32923 -0.32835 -0.32527 -0.32097 -0.32000 + Alpha occ. eigenvalues -- -0.31657 -0.31556 -0.31299 -0.31212 -0.30469 + Alpha occ. eigenvalues -- -0.30318 -0.29639 -0.29326 -0.28368 -0.28257 + Alpha occ. eigenvalues -- -0.27692 -0.27466 -0.26828 -0.25433 -0.25078 + Alpha occ. eigenvalues -- -0.24661 -0.23906 -0.23761 -0.23636 -0.23497 + Alpha occ. eigenvalues -- -0.23133 -0.22980 -0.22761 -0.22711 -0.22201 + Alpha occ. eigenvalues -- -0.20172 -0.19888 -0.17278 -0.16090 + Alpha virt. eigenvalues -- -0.04017 -0.01979 -0.01891 -0.01325 -0.01023 + Alpha virt. eigenvalues -- -0.00108 0.00641 0.01226 0.01326 0.01502 + Alpha virt. eigenvalues -- 0.02186 0.02477 0.04531 0.05044 0.05555 + Alpha virt. eigenvalues -- 0.06270 0.06345 0.06783 0.07112 0.07388 + Alpha virt. eigenvalues -- 0.07493 0.07861 0.07936 0.08184 0.08343 + Alpha virt. eigenvalues -- 0.08813 0.08936 0.09217 0.09583 0.09906 + Alpha virt. eigenvalues -- 0.10111 0.10378 0.10613 0.10931 0.10985 + Alpha virt. eigenvalues -- 0.11230 0.11268 0.11402 0.11623 0.11720 + Alpha virt. eigenvalues -- 0.11894 0.12012 0.12183 0.12223 0.12465 + Alpha virt. eigenvalues -- 0.12495 0.12740 0.12996 0.13185 0.13259 + Alpha virt. eigenvalues -- 0.13395 0.13533 0.13763 0.13774 0.13908 + Alpha virt. eigenvalues -- 0.14115 0.14221 0.14370 0.14697 0.14892 + Alpha virt. eigenvalues -- 0.14953 0.15135 0.15220 0.15448 0.15590 + Alpha virt. eigenvalues -- 0.15899 0.15917 0.16059 0.16150 0.16287 + Alpha virt. eigenvalues -- 0.16574 0.16700 0.16821 0.16889 0.16927 + Alpha virt. eigenvalues -- 0.17140 0.17333 0.17461 0.17612 0.17689 + Alpha virt. eigenvalues -- 0.17797 0.17945 0.18132 0.18257 0.18494 + Alpha virt. eigenvalues -- 0.18689 0.18902 0.19086 0.19155 0.19343 + Alpha virt. eigenvalues -- 0.19598 0.19944 0.20131 0.20408 0.20606 + Alpha virt. eigenvalues -- 0.20892 0.21495 0.21794 0.22539 0.22736 + Alpha virt. eigenvalues -- 0.22897 0.23326 0.23411 0.23774 0.24097 + Alpha virt. eigenvalues -- 0.24115 0.24693 0.25403 0.26049 0.26351 + Alpha virt. eigenvalues -- 0.26602 0.26884 0.27037 0.27311 0.27648 + Alpha virt. eigenvalues -- 0.27870 0.28158 0.28369 0.28763 0.29099 + Alpha virt. eigenvalues -- 0.29232 0.29354 0.29493 0.30003 0.30311 + Alpha virt. eigenvalues -- 0.30479 0.30924 0.31082 0.31606 0.31936 + Alpha virt. eigenvalues -- 0.32272 0.32691 0.32836 0.32941 0.33283 + Alpha virt. eigenvalues -- 0.33597 0.33993 0.34260 0.34515 0.34948 + Alpha virt. eigenvalues -- 0.35277 0.35639 0.35919 0.36207 0.36328 + Alpha virt. eigenvalues -- 0.36442 0.37008 0.37211 0.37685 0.38268 + Alpha virt. eigenvalues -- 0.38608 0.38949 0.39609 0.39791 0.40168 + Alpha virt. eigenvalues -- 0.40436 0.40561 0.40875 0.41022 0.41573 + Alpha virt. eigenvalues -- 0.41650 0.42004 0.42138 0.42438 0.42584 + Alpha virt. eigenvalues -- 0.42910 0.42967 0.43116 0.43423 0.43826 + Alpha virt. eigenvalues -- 0.43989 0.44222 0.44496 0.44625 0.44648 + Alpha virt. eigenvalues -- 0.44791 0.44912 0.45228 0.45251 0.45700 + Alpha virt. eigenvalues -- 0.45716 0.45842 0.46126 0.46159 0.46574 + Alpha virt. eigenvalues -- 0.46641 0.46819 0.46967 0.47270 0.47453 + Alpha virt. eigenvalues -- 0.47677 0.47738 0.48252 0.48689 0.48785 + Alpha virt. eigenvalues -- 0.49034 0.49355 0.49499 0.49576 0.49747 + Alpha virt. eigenvalues -- 0.50124 0.50326 0.50892 0.51032 0.51198 + Alpha virt. eigenvalues -- 0.51383 0.51774 0.51881 0.52376 0.52532 + Alpha virt. eigenvalues -- 0.52775 0.53083 0.53189 0.53323 0.53829 + Alpha virt. eigenvalues -- 0.54052 0.54261 0.54338 0.54556 0.54962 + Alpha virt. eigenvalues -- 0.55135 0.55340 0.55628 0.55669 0.56063 + Alpha virt. eigenvalues -- 0.56303 0.56519 0.56765 0.57034 0.57138 + Alpha virt. eigenvalues -- 0.57635 0.57939 0.58012 0.58296 0.58392 + Alpha virt. eigenvalues -- 0.58477 0.58748 0.59017 0.59106 0.59436 + Alpha virt. eigenvalues -- 0.59495 0.59615 0.59840 0.59940 0.59947 + Alpha virt. eigenvalues -- 0.60147 0.60242 0.60352 0.60551 0.60710 + Alpha virt. eigenvalues -- 0.60940 0.61104 0.61325 0.61436 0.61536 + Alpha virt. eigenvalues -- 0.61640 0.61673 0.61795 0.62012 0.62131 + Alpha virt. eigenvalues -- 0.62232 0.62545 0.62812 0.62886 0.62936 + Alpha virt. eigenvalues -- 0.63124 0.63255 0.63568 0.63696 0.63801 + Alpha virt. eigenvalues -- 0.63865 0.63964 0.64098 0.64206 0.64424 + Alpha virt. eigenvalues -- 0.64530 0.64681 0.64709 0.64916 0.65034 + Alpha virt. eigenvalues -- 0.65132 0.65147 0.65351 0.65585 0.65753 + Alpha virt. eigenvalues -- 0.65891 0.66022 0.66167 0.66285 0.66537 + Alpha virt. eigenvalues -- 0.66738 0.66879 0.66964 0.67147 0.67254 + Alpha virt. eigenvalues -- 0.67442 0.67478 0.67570 0.67869 0.67984 + Alpha virt. eigenvalues -- 0.68082 0.68183 0.68528 0.68638 0.68765 + Alpha virt. eigenvalues -- 0.68946 0.69120 0.69228 0.69533 0.69627 + Alpha virt. eigenvalues -- 0.69860 0.69949 0.70000 0.70333 0.70377 + Alpha virt. eigenvalues -- 0.70719 0.71020 0.71096 0.71231 0.71621 + Alpha virt. eigenvalues -- 0.71812 0.71927 0.72175 0.72303 0.72350 + Alpha virt. eigenvalues -- 0.72611 0.72921 0.73327 0.73658 0.73736 + Alpha virt. eigenvalues -- 0.74121 0.74266 0.74493 0.74574 0.74843 + Alpha virt. eigenvalues -- 0.75326 0.75454 0.75662 0.75927 0.76175 + Alpha virt. eigenvalues -- 0.76345 0.76461 0.76513 0.76921 0.77239 + Alpha virt. eigenvalues -- 0.77364 0.77552 0.77747 0.78084 0.78365 + Alpha virt. eigenvalues -- 0.78500 0.78802 0.79158 0.79516 0.79718 + Alpha virt. eigenvalues -- 0.79931 0.79973 0.80420 0.80473 0.80977 + Alpha virt. eigenvalues -- 0.81248 0.81496 0.81801 0.81995 0.82299 + Alpha virt. eigenvalues -- 0.82462 0.82594 0.83354 0.83645 0.83854 + Alpha virt. eigenvalues -- 0.84197 0.84600 0.85256 0.85610 0.86104 + Alpha virt. eigenvalues -- 0.86726 0.86987 0.87467 0.87612 0.87959 + Alpha virt. eigenvalues -- 0.88477 0.88824 0.89320 0.89709 0.89940 + Alpha virt. eigenvalues -- 0.90154 0.90601 0.91053 0.91139 0.91295 + Alpha virt. eigenvalues -- 0.91862 0.92480 0.92837 0.93608 0.93775 + Alpha virt. eigenvalues -- 0.94204 0.94287 0.94490 0.94736 0.94979 + Alpha virt. eigenvalues -- 0.95407 0.95705 0.96420 0.96537 0.96803 + Alpha virt. eigenvalues -- 0.97198 0.97507 0.98099 0.98237 0.98919 + Alpha virt. eigenvalues -- 0.99296 1.00235 1.00303 1.00956 1.01151 + Alpha virt. eigenvalues -- 1.01348 1.01588 1.01805 1.02516 1.02876 + Alpha virt. eigenvalues -- 1.03146 1.04171 1.04467 1.04931 1.05610 + Alpha virt. eigenvalues -- 1.06169 1.06262 1.06838 1.07582 1.07661 + Alpha virt. eigenvalues -- 1.08051 1.08428 1.08649 1.09046 1.09303 + Alpha virt. eigenvalues -- 1.09676 1.10082 1.10618 1.10754 1.11048 + Alpha virt. eigenvalues -- 1.11281 1.11936 1.12570 1.13158 1.13710 + Alpha virt. eigenvalues -- 1.14003 1.14539 1.14791 1.15505 1.16093 + Alpha virt. eigenvalues -- 1.16271 1.16719 1.16908 1.17604 1.17818 + Alpha virt. eigenvalues -- 1.18315 1.18503 1.19378 1.19736 1.19817 + Alpha virt. eigenvalues -- 1.19881 1.20224 1.20504 1.21062 1.21407 + Alpha virt. eigenvalues -- 1.21610 1.21705 1.22309 1.22377 1.22601 + Alpha virt. eigenvalues -- 1.23162 1.23439 1.23642 1.24083 1.24200 + Alpha virt. eigenvalues -- 1.25143 1.25343 1.26113 1.26287 1.26688 + Alpha virt. eigenvalues -- 1.27113 1.27293 1.27373 1.27712 1.27977 + Alpha virt. eigenvalues -- 1.28081 1.28544 1.28757 1.29129 1.29253 + Alpha virt. eigenvalues -- 1.29493 1.29828 1.30396 1.31378 1.31514 + Alpha virt. eigenvalues -- 1.31951 1.32426 1.32628 1.33118 1.33614 + Alpha virt. eigenvalues -- 1.34065 1.34647 1.35375 1.36024 1.36781 + Alpha virt. eigenvalues -- 1.37369 1.37774 1.38101 1.38546 1.39097 + Alpha virt. eigenvalues -- 1.39494 1.40260 1.40780 1.41318 1.41995 + Alpha virt. eigenvalues -- 1.42763 1.43708 1.44444 1.44740 1.44798 + Alpha virt. eigenvalues -- 1.45302 1.45731 1.46352 1.47359 1.48035 + Alpha virt. eigenvalues -- 1.48757 1.48847 1.49371 1.49737 1.49861 + Alpha virt. eigenvalues -- 1.50162 1.50226 1.50345 1.50543 1.50800 + Alpha virt. eigenvalues -- 1.50979 1.51151 1.51490 1.51777 1.52295 + Alpha virt. eigenvalues -- 1.52594 1.52789 1.53209 1.53525 1.53720 + Alpha virt. eigenvalues -- 1.53854 1.53998 1.54164 1.54354 1.54606 + Alpha virt. eigenvalues -- 1.54772 1.55256 1.55471 1.55623 1.56319 + Alpha virt. eigenvalues -- 1.56562 1.57036 1.57579 1.58471 1.58725 + Alpha virt. eigenvalues -- 1.59575 1.60064 1.60569 1.60879 1.61290 + Alpha virt. eigenvalues -- 1.61827 1.61999 1.62566 1.63667 1.63885 + Alpha virt. eigenvalues -- 1.63974 1.64543 1.64779 1.65370 1.65776 + Alpha virt. eigenvalues -- 1.65851 1.66749 1.66921 1.67038 1.67222 + Alpha virt. eigenvalues -- 1.67601 1.68146 1.68390 1.68748 1.68960 + Alpha virt. eigenvalues -- 1.69042 1.69307 1.69415 1.69646 1.70032 + Alpha virt. eigenvalues -- 1.70287 1.70527 1.70805 1.70937 1.70986 + Alpha virt. eigenvalues -- 1.71345 1.71494 1.71651 1.71889 1.71934 + Alpha virt. eigenvalues -- 1.72383 1.72474 1.72914 1.73046 1.73486 + Alpha virt. eigenvalues -- 1.73670 1.73724 1.73836 1.74139 1.74243 + Alpha virt. eigenvalues -- 1.74414 1.74687 1.74921 1.75181 1.75360 + Alpha virt. eigenvalues -- 1.75530 1.75644 1.76367 1.76451 1.76615 + Alpha virt. eigenvalues -- 1.76937 1.77103 1.77378 1.77591 1.77979 + Alpha virt. eigenvalues -- 1.78246 1.78420 1.78557 1.78943 1.79138 + Alpha virt. eigenvalues -- 1.79332 1.79531 1.79715 1.79846 1.80089 + Alpha virt. eigenvalues -- 1.80339 1.80505 1.80676 1.80842 1.80974 + Alpha virt. eigenvalues -- 1.81221 1.81312 1.81576 1.81666 1.81915 + Alpha virt. eigenvalues -- 1.82144 1.82215 1.82394 1.82579 1.82758 + Alpha virt. eigenvalues -- 1.83077 1.83314 1.83562 1.83672 1.83943 + Alpha virt. eigenvalues -- 1.83985 1.84541 1.84560 1.85337 1.85485 + Alpha virt. eigenvalues -- 1.85970 1.86633 1.86759 1.87312 1.87533 + Alpha virt. eigenvalues -- 1.87650 1.88307 1.88502 1.88652 1.88921 + Alpha virt. eigenvalues -- 1.89310 1.89721 1.89834 1.90112 1.90514 + Alpha virt. eigenvalues -- 1.90919 1.91350 1.91940 1.92054 1.92319 + Alpha virt. eigenvalues -- 1.92639 1.92734 1.93061 1.93387 1.93587 + Alpha virt. eigenvalues -- 1.93708 1.94081 1.94309 1.94555 1.94775 + Alpha virt. eigenvalues -- 1.94972 1.95056 1.95118 1.95347 1.95399 + Alpha virt. eigenvalues -- 1.95555 1.95727 1.95830 1.96219 1.96266 + Alpha virt. eigenvalues -- 1.96546 1.96752 1.97098 1.97484 1.97673 + Alpha virt. eigenvalues -- 1.97908 1.98402 1.98830 1.98862 1.99004 + Alpha virt. eigenvalues -- 1.99174 1.99551 2.00191 2.00357 2.00713 + Alpha virt. eigenvalues -- 2.01489 2.01581 2.01976 2.02377 2.02843 + Alpha virt. eigenvalues -- 2.02967 2.03157 2.03738 2.04499 2.05362 + Alpha virt. eigenvalues -- 2.06085 2.06390 2.07305 2.07794 2.07961 + Alpha virt. eigenvalues -- 2.08238 2.08441 2.08809 2.09546 2.10212 + Alpha virt. eigenvalues -- 2.10867 2.11276 2.11410 2.12180 2.12526 + Alpha virt. eigenvalues -- 2.13098 2.13279 2.13473 2.13761 2.14352 + Alpha virt. eigenvalues -- 2.14662 2.15163 2.15971 2.16507 2.16994 + Alpha virt. eigenvalues -- 2.17495 2.17740 2.18369 2.18395 2.19058 + Alpha virt. eigenvalues -- 2.19408 2.19622 2.20121 2.20363 2.20891 + Alpha virt. eigenvalues -- 2.20974 2.21051 2.21349 2.21442 2.21787 + Alpha virt. eigenvalues -- 2.22178 2.22389 2.22425 2.22604 2.22858 + Alpha virt. eigenvalues -- 2.23121 2.23488 2.23790 2.24093 2.24556 + Alpha virt. eigenvalues -- 2.24839 2.25375 2.26286 2.26655 2.26689 + Alpha virt. eigenvalues -- 2.27146 2.27390 2.27686 2.28032 2.28460 + Alpha virt. eigenvalues -- 2.28746 2.28778 2.29029 2.29205 2.29358 + Alpha virt. eigenvalues -- 2.29618 2.30195 2.30790 2.30940 2.31264 + Alpha virt. eigenvalues -- 2.31555 2.31827 2.31997 2.32252 2.32317 + Alpha virt. eigenvalues -- 2.32837 2.33142 2.33245 2.33791 2.34105 + Alpha virt. eigenvalues -- 2.34215 2.34498 2.34882 2.35541 2.37027 + Alpha virt. eigenvalues -- 2.37257 2.38028 2.38519 2.38816 2.39298 + Alpha virt. eigenvalues -- 2.39863 2.40583 2.40812 2.41073 2.41593 + Alpha virt. eigenvalues -- 2.41820 2.42310 2.42622 2.42856 2.43102 + Alpha virt. eigenvalues -- 2.43227 2.43925 2.44243 2.44418 2.44605 + Alpha virt. eigenvalues -- 2.45040 2.45284 2.45417 2.45877 2.46301 + Alpha virt. eigenvalues -- 2.46391 2.47417 2.47580 2.48253 2.48446 + Alpha virt. eigenvalues -- 2.48777 2.49426 2.49958 2.50991 2.51572 + Alpha virt. eigenvalues -- 2.52807 2.53019 2.54159 2.56458 2.57228 + Alpha virt. eigenvalues -- 2.58055 2.58481 2.58543 2.59223 2.59326 + Alpha virt. eigenvalues -- 2.59460 2.59653 2.59831 2.60037 2.60365 + Alpha virt. eigenvalues -- 2.60640 2.61545 2.61995 2.62288 2.62706 + Alpha virt. eigenvalues -- 2.63298 2.63383 2.63429 2.63735 2.63949 + Alpha virt. eigenvalues -- 2.64373 2.64429 2.64612 2.65043 2.65579 + Alpha virt. eigenvalues -- 2.65913 2.66682 2.68070 2.68232 2.68560 + Alpha virt. eigenvalues -- 2.69007 2.69516 2.69638 2.69896 2.70101 + Alpha virt. eigenvalues -- 2.70366 2.70940 2.71089 2.71522 2.71939 + Alpha virt. eigenvalues -- 2.72164 2.72522 2.72706 2.73173 2.73444 + Alpha virt. eigenvalues -- 2.73505 2.73699 2.74291 2.74639 2.75188 + Alpha virt. eigenvalues -- 2.75287 2.75538 2.76164 2.76939 2.77725 + Alpha virt. eigenvalues -- 2.78562 2.79659 2.79723 2.79810 2.80003 + Alpha virt. eigenvalues -- 2.80311 2.80669 2.80754 2.81921 2.82655 + Alpha virt. eigenvalues -- 2.83146 2.83606 2.83867 2.84671 2.85050 + Alpha virt. eigenvalues -- 2.85513 2.86128 2.86297 2.87411 2.87627 + Alpha virt. eigenvalues -- 2.88406 2.88646 2.88742 2.88930 2.89131 + Alpha virt. eigenvalues -- 2.89890 2.90051 2.90231 2.90345 2.90379 + Alpha virt. eigenvalues -- 2.90795 2.91103 2.91416 2.91617 2.91870 + Alpha virt. eigenvalues -- 2.92022 2.92366 2.92842 2.92898 2.93201 + Alpha virt. eigenvalues -- 2.93469 2.93606 2.93968 2.94107 2.94548 + Alpha virt. eigenvalues -- 2.94977 2.95487 2.99658 3.00226 3.00354 + Alpha virt. eigenvalues -- 3.01125 3.01681 3.02065 3.02304 3.02495 + Alpha virt. eigenvalues -- 3.03159 3.03329 3.03988 3.05765 3.06182 + Alpha virt. eigenvalues -- 3.06501 3.07071 3.07181 3.07327 3.08210 + Alpha virt. eigenvalues -- 3.08349 3.08746 3.09088 3.10251 3.12039 + Alpha virt. eigenvalues -- 3.13362 3.14959 3.15606 3.16021 3.17402 + Alpha virt. eigenvalues -- 3.17701 3.28490 3.29985 3.30565 3.31291 + Alpha virt. eigenvalues -- 3.31957 3.32156 3.39966 3.41750 3.42137 + Alpha virt. eigenvalues -- 3.43063 3.45568 3.45911 3.48749 3.49482 + Alpha virt. eigenvalues -- 3.50677 3.51215 3.53447 3.55472 3.55784 + Alpha virt. eigenvalues -- 3.56114 3.56206 3.66226 3.66815 3.67727 + Alpha virt. eigenvalues -- 3.67928 3.69296 5.64013 5.64366 5.64390 + Alpha virt. eigenvalues -- 5.64945 5.68162 5.68721 5.69593 + Condensed to atoms (all electrons): + Mulliken charges: + 1 + 1 Ni 0.276478 + 2 P 0.353741 + 3 O -0.346983 + 4 O -0.356982 + 5 O -0.344792 + 6 O -0.425773 + 7 O -0.424298 + 8 C 0.197924 + 9 C 0.264603 + 10 C -0.229513 + 11 C -0.132392 + 12 C -0.077025 + 13 C -0.140870 + 14 C 0.144530 + 15 H 0.065156 + 16 H 0.076136 + 17 H 0.067743 + 18 C 0.114456 + 19 H 0.062154 + 20 H 0.044975 + 21 H 0.060890 + 22 C -0.115865 + 23 H 0.010281 + 24 C -0.076021 + 25 H -0.030677 + 26 C 0.074641 + 27 C 0.116266 + 28 H 0.068849 + 29 H 0.059352 + 30 H 0.049948 + 31 C 0.110859 + 32 H 0.057129 + 33 H 0.066840 + 34 H 0.055631 + 35 C 0.152465 + 36 C -0.096159 + 37 H 0.010988 + 38 C -0.038828 + 39 H 0.035076 + 40 C -0.081347 + 41 H -0.047844 + 42 C -0.028813 + 43 H 0.031879 + 44 C -0.103977 + 45 H 0.012312 + 46 C 0.172839 + 47 C 0.218743 + 48 C -0.084433 + 49 H 0.013793 + 50 C -0.074388 + 51 C -0.023873 + 52 C 0.032457 + 53 C -0.039551 + 54 C 0.086281 + 55 N -0.195233 + 56 H 0.056094 + 57 H 0.042644 + 58 H 0.050936 + 59 H 0.065346 + 60 C -0.220225 + 61 H 0.011688 + 62 H 0.028445 + 63 Si 0.303294 + 64 C -0.265436 + 65 H 0.055777 + 66 H 0.058227 + 67 H 0.044596 + 68 C -0.273404 + 69 H 0.061893 + 70 H 0.055501 + 71 H 0.055103 + 72 C -0.237137 + 73 H 0.048045 + 74 H 0.041296 + 75 H 0.053438 + 76 C -0.277554 + 77 C 0.023521 + 78 H 0.029280 + 79 H 0.024669 + 80 H 0.027694 + 81 C 0.001781 + 82 H 0.027905 + 83 H 0.021492 + 84 H 0.027433 + 85 C -0.006888 + 86 H 0.037982 + 87 H 0.027117 + 88 H 0.028130 + 89 P 0.435519 + 90 C -0.066049 + 91 C 0.090181 + 92 C 0.144124 + 93 C -0.038906 + 94 C -0.092717 + 95 C -0.050947 + 96 H -0.000262 + 97 H 0.008888 + 98 H 0.027469 + 99 C -0.190979 + 100 C 0.158078 + 101 C 0.181843 + 102 C -0.114170 + 103 C -0.094618 + 104 C -0.034489 + 105 H 0.007228 + 106 H 0.006092 + 107 H 0.031370 + 108 O -0.335706 + 109 O -0.344281 + 110 O -0.356669 + 111 O -0.380938 + 112 C 0.117439 + 113 H 0.052682 + 114 H 0.065967 + 115 H 0.047694 + 116 C 0.115474 + 117 H 0.056175 + 118 H 0.046326 + 119 H 0.055178 + 120 C 0.116597 + 121 H 0.060630 + 122 H 0.055942 + 123 H 0.041574 + 124 C 0.169432 + 125 H 0.028115 + 126 H 0.036326 + 127 H 0.035678 + 128 C 0.012669 + 129 H 0.082139 + 130 H 0.079661 + 131 H 0.055777 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 Ni 0.276478 + 2 P 0.353741 + 3 O -0.346983 + 4 O -0.356982 + 5 O -0.344792 + 6 O -0.425773 + 7 O -0.424298 + 8 C 0.197924 + 9 C 0.264603 + 10 C -0.229513 + 11 C -0.132392 + 12 C -0.077025 + 13 C -0.140870 + 14 C 0.353565 + 18 C 0.282475 + 22 C -0.105584 + 24 C -0.106698 + 26 C 0.074641 + 27 C 0.294415 + 31 C 0.290460 + 35 C 0.152465 + 36 C -0.085171 + 38 C -0.003752 + 40 C -0.129190 + 42 C 0.003066 + 44 C -0.091665 + 46 C 0.172839 + 47 C 0.218743 + 48 C -0.070640 + 50 C -0.074388 + 51 C 0.018771 + 52 C 0.088551 + 53 C 0.011385 + 54 C 0.151627 + 55 N -0.195233 + 60 C -0.180091 + 63 Si 0.303294 + 64 C -0.106837 + 68 C -0.100907 + 72 C -0.094358 + 76 C -0.277554 + 77 C 0.105163 + 81 C 0.078611 + 85 C 0.086340 + 89 P 0.435519 + 90 C -0.066049 + 91 C 0.090181 + 92 C 0.144124 + 93 C -0.039168 + 94 C -0.083829 + 95 C -0.023477 + 99 C -0.190979 + 100 C 0.158078 + 101 C 0.181843 + 102 C -0.106942 + 103 C -0.088525 + 104 C -0.003118 + 108 O -0.335706 + 109 O -0.344281 + 110 O -0.356669 + 111 O -0.380938 + 112 C 0.283783 + 116 C 0.273153 + 120 C 0.274743 + 124 C 0.269552 + 128 C 0.230245 + Electronic spatial extent (au): = 47060.0236 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 2.3402 Y= -1.6937 Z= 7.3507 Tot= 7.8980 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -355.5561 YY= -359.9791 ZZ= -379.0853 + XY= -0.0402 XZ= 23.7660 YZ= 0.2890 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 9.3174 YY= 4.8944 ZZ= -14.2118 + XY= -0.0402 XZ= 23.7660 YZ= 0.2890 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -145.3778 YYY= -216.6404 ZZZ= 50.3557 XYY= 170.5777 + XXY= -70.7908 XXZ= 96.9151 XZZ= -52.5467 YZZ= 28.2519 + YYZ= 64.6581 XYZ= -37.2808 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -30536.3014 YYYY= -15942.9995 ZZZZ= -11338.4023 XXXY= 436.1498 + XXXZ= 984.1998 YYYX= -266.1855 YYYZ= 103.0878 ZZZX= 569.0812 + ZZZY= 94.3883 XXYY= -7498.5021 XXZZ= -6996.0673 YYZZ= -4616.9758 + XXYZ= 51.7461 YYXZ= 200.9094 ZZXY= 354.7860 + N-N= 1.393490318348D+04 E-N=-4.018425219350D+04 KE= 5.193311550056D+03 + 1\1\GINC-X1002C3S0B1N0\FOpt\RM06\def2SVP\C52H65N1Ni1O9P2Si1\ZHANGX5\02 + -Feb-2024\0\\# opt freq m06 def2svp scrf=(smd,solvent=chlorobenzene)\\ + Gaussian job\\0,1\Ni,-1.75672,-1.706764,0.310485\P,-2.118527,0.568289, + -0.125381\O,-2.1751,1.993987,2.424277\O,-4.68313,1.361317,-1.437006\O, + -2.371969,2.873756,-2.180373\O,-1.507106,-1.738161,-1.76292\O,0.184857 + ,-1.139326,0.379329\C,-4.477925,2.125873,-0.345836\C,0.500343,0.10779, + 0.411541\C,1.869082,0.505088,0.568868\C,-3.312773,1.8478,0.391581\C,-1 + .996635,0.572584,-1.97417\C,-0.441998,1.167114,0.261606\C,-0.712228,-2 + .826822,-2.211552\H,-1.265638,-3.447709,-2.937424\H,-0.469102,-3.43254 + 2,-1.329011\H,0.225795,-2.460872,-2.654729\C,-5.565625,1.800339,-2.432 + 192\H,-5.417614,1.148216,-3.305752\H,-5.358076,2.845134,-2.729418\H,-6 + .62299,1.726719,-2.118344\C,-5.366263,3.127381,0.06024\H,-6.252948,3.3 + 6094,-0.533712\C,2.211054,1.8464,0.641819\H,3.267808,2.104488,0.776967 + \C,1.268569,2.888972,0.528877\C,-1.674888,2.769845,3.479276\H,-0.76687 + 3,2.265923,3.841951\H,-2.390612,2.851493,4.317788\H,-1.401878,3.787084 + ,3.141042\C,-2.442065,4.063199,-2.918447\H,-1.470416,4.320728,-3.37883 + 1\H,-2.72083,4.858636,-2.212367\H,-3.207953,4.01764,-3.714194\C,-2.091 + 348,1.713077,-2.799079\C,-1.891119,1.621074,-4.181318\H,-1.9717,2.5041 + 22,-4.818592\C,-1.565225,0.388427,-4.742528\H,-1.405685,0.315668,-5.82 + 2541\C,-0.056174,2.510609,0.317234\H,-0.833178,3.271677,0.187053\C,-5. + 127056,3.806216,1.253252\H,-5.819383,4.590833,1.573186\C,-4.044396,3.4 + 7698,2.062499\H,-3.898835,3.978502,3.022035\C,-3.169606,2.464882,1.648 + 847\C,-1.639759,-0.640956,-2.57571\C,-1.428206,-0.746909,-3.955593\H,- + 1.161123,-1.702364,-4.410942\C,-2.515442,-4.494965,0.597777\C,-3.22027 + 7,-5.659952,0.318624\C,-4.353452,-5.581219,-0.485128\C,-4.737529,-4.33 + 8086,-0.982052\C,-3.972453,-3.224151,-0.66138\N,-2.880844,-3.299662,0. + 11503\H,-4.931918,-6.478389,-0.722252\H,-2.877425,-6.612242,0.729431\H + ,-5.62089,-4.225461,-1.614628\H,-4.232585,-2.227605,-1.039051\C,-1.911 + 751,-1.657887,2.209958\H,-1.316905,-2.51838,2.586143\H,-1.368037,-0.74 + 7408,2.529975\Si,-3.596837,-1.678599,3.021395\C,-4.262242,-3.434516,3. + 253847\H,-3.498427,-4.123701,3.656382\H,-5.104659,-3.42298,3.969495\H, + -4.64507,-3.866835,2.312809\C,-3.433154,-0.91074,4.741978\H,-2.699536, + -1.455019,5.36274\H,-3.084959,0.135245,4.660983\H,-4.395798,-0.904606, + 5.284534\C,-4.960877,-0.720407,2.136614\H,-4.792577,0.370025,2.167588\ + H,-5.07339,-1.013247,1.077727\H,-5.924885,-0.917975,2.640811\C,1.73642 + 6,4.342767,0.5858\C,0.579098,5.322392,0.41772\H,0.071215,5.198041,-0.5 + 54413\H,-0.180068,5.206702,1.211098\H,0.951293,6.360453,0.465685\C,2.7 + 43192,4.602068,-0.540376\H,3.107476,5.645218,-0.513455\H,3.624421,3.94 + 0969,-0.468628\H,2.278617,4.430884,-1.527998\C,2.406538,4.621484,1.934 + 018\H,3.281144,3.970757,2.101317\H,2.755576,5.668414,1.993046\H,1.7016 + ,4.45107,2.76693\P,3.040958,-0.889346,0.775985\C,3.371732,-1.553183,-0 + .934868\C,2.680874,-1.278361,-2.122932\C,4.459636,-2.450703,-1.018326\ + C,3.079254,-1.841303,-3.34439\C,4.886832,-2.986172,-2.235581\C,4.18462 + 9,-2.678151,-3.400444\H,2.499911,-1.601031,-4.242884\H,5.747649,-3.658 + 758,-2.272625\H,4.501046,-3.109157,-4.355231\C,4.661617,-0.009775,1.04 + 2121\C,5.281854,-0.164947,2.299625\C,5.373016,0.687585,0.045444\C,6.57 + 3918,0.324532,2.542495\C,6.671992,1.166434,0.27359\C,7.254493,0.977171 + ,1.52098\H,7.048969,0.198307,3.517247\H,7.216546,1.699562,-0.508719\H, + 8.264182,1.357059,1.706027\O,4.571307,-0.814256,3.241763\O,4.74542,0.8 + 83757,-1.133029\O,5.070174,-2.741851,0.153998\O,1.585354,-0.470736,-2. + 120963\C,5.141352,-1.060849,4.496161\H,5.384343,-0.127121,5.035858\H,4 + .396281,-1.615857,5.08284\H,6.057375,-1.676068,4.423307\C,5.493845,1.2 + 16057,-2.269499\H,5.914336,2.237342,-2.21647\H,6.32024,0.4999,-2.43849 + \H,4.810032,1.173826,-3.13036\C,6.423652,-3.098445,0.155411\H,6.766546 + ,-3.066657,1.200573\H,6.596174,-4.120403,-0.230049\H,7.03081,-2.387644 + ,-0.437637\C,1.727575,0.799142,-2.706329\H,1.973598,0.73961,-3.785123\ + H,0.760913,1.317543,-2.599425\H,2.503642,1.392012,-2.188083\C,-1.23586 + 15394,-4.6363807615,1.3605788857\H,-0.5323487886,-3.8251001855,1.12339 + 43866\H,-1.4105454359,-4.6179462519,2.4496313772\H,-0.7657013335,-5.60 + 43169862,1.1300297523\\Version=ES64L-G16RevB.01\State=1-A\HF=-5228.507 + 2196\RMSD=6.385e-09\RMSF=3.500e-06\Dipole=-0.9198172,-0.814092,-2.8542 + 249\Quadrupole=7.0116874,3.6068449,-10.6185323,0.9086855,17.6047933,-0 + .6877302\PG=C01 [X(C52H65N1Ni1O9P2Si1)]\\@ + + + Life may have no meaning. Or even worse, it may have a + meaning of which I disapprove. + -- Ashleigh Brilliant + Job cpu time: 7 days 2 hours 17 minutes 20.4 seconds. + Elapsed time: 0 days 2 hours 43 minutes 32.1 seconds. + File lengths (MBytes): RWF= 3054 Int= 0 D2E= 0 Chk= 129 Scr= 1 + Normal termination of Gaussian 16 at Fri Feb 2 00:29:03 2024. + Link1: Proceeding to internal job step number 2. + ----------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06/def2SVP Freq + ----------------------------------------------------------------- + 1/10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-54,116=1,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Structure from the checkpoint file: "TS_5coord_L2_subst_opt.chk" + ------------ + Gaussian job + ------------ + Charge = 0 Multiplicity = 1 + Redundant internal coordinates found in file. (old form). + Ni,-1,-1.75672,-1.706764,0.310485 + P,-1,-2.118527,0.568289,-0.125381 + O,-1,-2.1751,1.993987,2.424277 + O,-1,-4.68313,1.361317,-1.437006 + O,-1,-2.371969,2.873756,-2.180373 + O,-1,-1.507106,-1.738161,-1.76292 + O,-1,0.184857,-1.139326,0.379329 + C,-1,-4.477925,2.125873,-0.345836 + C,-1,0.500343,0.10779,0.411541 + C,-1,1.869082,0.505088,0.568868 + C,-1,-3.312773,1.8478,0.391581 + C,-1,-1.996635,0.572584,-1.97417 + C,-1,-0.441998,1.167114,0.261606 + C,-1,-0.712228,-2.826822,-2.211552 + H,-1,-1.265638,-3.447709,-2.937424 + H,-1,-0.469102,-3.432542,-1.329011 + H,-1,0.225795,-2.460872,-2.654729 + C,-1,-5.565625,1.800339,-2.432192 + H,-1,-5.417614,1.148216,-3.305752 + H,-1,-5.358076,2.845134,-2.729418 + H,-1,-6.62299,1.726719,-2.118344 + C,-1,-5.366263,3.127381,0.06024 + H,-1,-6.252948,3.36094,-0.533712 + C,-1,2.211054,1.8464,0.641819 + H,-1,3.267808,2.104488,0.776967 + C,-1,1.268569,2.888972,0.528877 + C,-1,-1.674888,2.769845,3.479276 + H,-1,-0.766873,2.265923,3.841951 + H,-1,-2.390612,2.851493,4.317788 + H,-1,-1.401878,3.787084,3.141042 + C,-1,-2.442065,4.063199,-2.918447 + H,-1,-1.470416,4.320728,-3.378831 + H,-1,-2.72083,4.858636,-2.212367 + H,-1,-3.207953,4.01764,-3.714194 + C,-1,-2.091348,1.713077,-2.799079 + C,-1,-1.891119,1.621074,-4.181318 + H,-1,-1.9717,2.504122,-4.818592 + C,-1,-1.565225,0.388427,-4.742528 + H,-1,-1.405685,0.315668,-5.822541 + C,-1,-0.056174,2.510609,0.317234 + H,-1,-0.833178,3.271677,0.187053 + C,-1,-5.127056,3.806216,1.253252 + H,-1,-5.819383,4.590833,1.573186 + C,-1,-4.044396,3.47698,2.062499 + H,-1,-3.898835,3.978502,3.022035 + C,-1,-3.169606,2.464882,1.648847 + C,-1,-1.639759,-0.640956,-2.57571 + C,-1,-1.428206,-0.746909,-3.955593 + H,-1,-1.161123,-1.702364,-4.410942 + C,-1,-2.515442,-4.494965,0.597777 + C,-1,-3.220277,-5.659952,0.318624 + C,-1,-4.353452,-5.581219,-0.485128 + C,-1,-4.737529,-4.338086,-0.982052 + C,-1,-3.972453,-3.224151,-0.66138 + N,-1,-2.880844,-3.299662,0.11503 + H,-1,-4.931918,-6.478389,-0.722252 + H,-1,-2.877425,-6.612242,0.729431 + H,-1,-5.62089,-4.225461,-1.614628 + H,-1,-4.232585,-2.227605,-1.039051 + C,-1,-1.911751,-1.657887,2.209958 + H,-1,-1.316905,-2.51838,2.586143 + H,-1,-1.368037,-0.747408,2.529975 + Si,-1,-3.596837,-1.678599,3.021395 + C,-1,-4.262242,-3.434516,3.253847 + H,-1,-3.498427,-4.123701,3.656382 + H,-1,-5.104659,-3.42298,3.969495 + H,-1,-4.64507,-3.866835,2.312809 + C,-1,-3.433154,-0.91074,4.741978 + H,-1,-2.699536,-1.455019,5.36274 + H,-1,-3.084959,0.135245,4.660983 + H,-1,-4.395798,-0.904606,5.284534 + C,-1,-4.960877,-0.720407,2.136614 + H,-1,-4.792577,0.370025,2.167588 + H,-1,-5.07339,-1.013247,1.077727 + H,-1,-5.924885,-0.917975,2.640811 + C,-1,1.736426,4.342767,0.5858 + C,-1,0.579098,5.322392,0.41772 + H,-1,0.071215,5.198041,-0.554413 + H,-1,-0.180068,5.206702,1.211098 + H,-1,0.951293,6.360453,0.465685 + C,-1,2.743192,4.602068,-0.540376 + H,-1,3.107476,5.645218,-0.513455 + H,-1,3.624421,3.940969,-0.468628 + H,-1,2.278617,4.430884,-1.527998 + C,-1,2.406538,4.621484,1.934018 + H,-1,3.281144,3.970757,2.101317 + H,-1,2.755576,5.668414,1.993046 + H,-1,1.7016,4.45107,2.76693 + P,-1,3.040958,-0.889346,0.775985 + C,-1,3.371732,-1.553183,-0.934868 + C,-1,2.680874,-1.278361,-2.122932 + C,-1,4.459636,-2.450703,-1.018326 + C,-1,3.079254,-1.841303,-3.34439 + C,-1,4.886832,-2.986172,-2.235581 + C,-1,4.184629,-2.678151,-3.400444 + H,-1,2.499911,-1.601031,-4.242884 + H,-1,5.747649,-3.658758,-2.272625 + H,-1,4.501046,-3.109157,-4.355231 + C,-1,4.661617,-0.009775,1.042121 + C,-1,5.281854,-0.164947,2.299625 + C,-1,5.373016,0.687585,0.045444 + C,-1,6.573918,0.324532,2.542495 + C,-1,6.671992,1.166434,0.27359 + C,-1,7.254493,0.977171,1.52098 + H,-1,7.048969,0.198307,3.517247 + H,-1,7.216546,1.699562,-0.508719 + H,-1,8.264182,1.357059,1.706027 + O,-1,4.571307,-0.814256,3.241763 + O,-1,4.74542,0.883757,-1.133029 + O,-1,5.070174,-2.741851,0.153998 + O,-1,1.585354,-0.470736,-2.120963 + C,-1,5.141352,-1.060849,4.496161 + H,-1,5.384343,-0.127121,5.035858 + H,-1,4.396281,-1.615857,5.08284 + H,-1,6.057375,-1.676068,4.423307 + C,-1,5.493845,1.216057,-2.269499 + H,-1,5.914336,2.237342,-2.21647 + H,-1,6.32024,0.4999,-2.43849 + H,-1,4.810032,1.173826,-3.13036 + C,-1,6.423652,-3.098445,0.155411 + H,-1,6.766546,-3.066657,1.200573 + H,-1,6.596174,-4.120403,-0.230049 + H,-1,7.03081,-2.387644,-0.437637 + C,-1,1.727575,0.799142,-2.706329 + H,-1,1.973598,0.73961,-3.785123 + H,-1,0.760913,1.317543,-2.599425 + H,-1,2.503642,1.392012,-2.188083 + C,0,-1.2358615394,-4.6363807615,1.3605788857 + H,0,-0.5323487886,-3.8251001855,1.1233943866 + H,0,-1.4105454359,-4.6179462519,2.4496313772 + H,0,-0.7657013335,-5.6043169862,1.1300297523 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! X1 R(1,-1) -1.7567 frozen, calculate D2E/DX2 analyt! + ! Y1 R(1,-2) -1.7068 frozen, calculate D2E/DX2 analyt! + ! Z1 R(1,-3) 0.3105 frozen, calculate D2E/DX2 analyt! + ! X2 R(2,-1) -2.1185 frozen, calculate D2E/DX2 analyt! + ! Y2 R(2,-2) 0.5683 frozen, calculate D2E/DX2 analyt! + ! Z2 R(2,-3) -0.1254 frozen, calculate D2E/DX2 analyt! + ! X3 R(3,-1) -2.1751 frozen, calculate D2E/DX2 analyt! + ! Y3 R(3,-2) 1.994 frozen, calculate D2E/DX2 analyt! + ! Z3 R(3,-3) 2.4243 frozen, calculate D2E/DX2 analyt! + ! X4 R(4,-1) -4.6831 frozen, calculate D2E/DX2 analyt! + ! Y4 R(4,-2) 1.3613 frozen, calculate D2E/DX2 analyt! + ! Z4 R(4,-3) -1.437 frozen, calculate D2E/DX2 analyt! + ! X5 R(5,-1) -2.372 frozen, calculate D2E/DX2 analyt! + ! Y5 R(5,-2) 2.8738 frozen, calculate D2E/DX2 analyt! + ! Z5 R(5,-3) -2.1804 frozen, calculate D2E/DX2 analyt! + ! X6 R(6,-1) -1.5071 frozen, calculate D2E/DX2 analyt! + ! Y6 R(6,-2) -1.7382 frozen, calculate D2E/DX2 analyt! + ! Z6 R(6,-3) -1.7629 frozen, calculate D2E/DX2 analyt! + ! X7 R(7,-1) 0.1849 frozen, calculate D2E/DX2 analyt! + ! Y7 R(7,-2) -1.1393 frozen, calculate D2E/DX2 analyt! + ! Z7 R(7,-3) 0.3793 frozen, calculate D2E/DX2 analyt! + ! X8 R(8,-1) -4.4779 frozen, calculate D2E/DX2 analyt! + ! Y8 R(8,-2) 2.1259 frozen, calculate D2E/DX2 analyt! + ! Z8 R(8,-3) -0.3458 frozen, calculate D2E/DX2 analyt! + ! X9 R(9,-1) 0.5003 frozen, calculate D2E/DX2 analyt! + ! Y9 R(9,-2) 0.1078 frozen, calculate D2E/DX2 analyt! + ! Z9 R(9,-3) 0.4115 frozen, calculate D2E/DX2 analyt! + ! X10 R(10,-1) 1.8691 frozen, calculate D2E/DX2 analyt! + ! Y10 R(10,-2) 0.5051 frozen, calculate D2E/DX2 analyt! + ! Z10 R(10,-3) 0.5689 frozen, calculate D2E/DX2 analyt! + ! X11 R(11,-1) -3.3128 frozen, calculate D2E/DX2 analyt! + ! Y11 R(11,-2) 1.8478 frozen, calculate D2E/DX2 analyt! + ! Z11 R(11,-3) 0.3916 frozen, calculate D2E/DX2 analyt! + ! X12 R(12,-1) -1.9966 frozen, calculate D2E/DX2 analyt! + ! Y12 R(12,-2) 0.5726 frozen, calculate D2E/DX2 analyt! + ! Z12 R(12,-3) -1.9742 frozen, calculate D2E/DX2 analyt! + ! X13 R(13,-1) -0.442 frozen, calculate D2E/DX2 analyt! + ! Y13 R(13,-2) 1.1671 frozen, calculate D2E/DX2 analyt! + ! Z13 R(13,-3) 0.2616 frozen, calculate D2E/DX2 analyt! + ! X14 R(14,-1) -0.7122 frozen, calculate D2E/DX2 analyt! + ! Y14 R(14,-2) -2.8268 frozen, calculate D2E/DX2 analyt! + ! Z14 R(14,-3) -2.2116 frozen, calculate D2E/DX2 analyt! + ! X15 R(15,-1) -1.2656 frozen, calculate D2E/DX2 analyt! + ! Y15 R(15,-2) -3.4477 frozen, calculate D2E/DX2 analyt! + ! Z15 R(15,-3) -2.9374 frozen, calculate D2E/DX2 analyt! + ! X16 R(16,-1) -0.4691 frozen, calculate D2E/DX2 analyt! + ! Y16 R(16,-2) -3.4325 frozen, calculate D2E/DX2 analyt! + ! Z16 R(16,-3) -1.329 frozen, calculate D2E/DX2 analyt! + ! X17 R(17,-1) 0.2258 frozen, calculate D2E/DX2 analyt! + ! Y17 R(17,-2) -2.4609 frozen, calculate D2E/DX2 analyt! + ! Z17 R(17,-3) -2.6547 frozen, calculate D2E/DX2 analyt! + ! X18 R(18,-1) -5.5656 frozen, calculate D2E/DX2 analyt! + ! Y18 R(18,-2) 1.8003 frozen, calculate D2E/DX2 analyt! + ! Z18 R(18,-3) -2.4322 frozen, calculate D2E/DX2 analyt! + ! X19 R(19,-1) -5.4176 frozen, calculate D2E/DX2 analyt! + ! Y19 R(19,-2) 1.1482 frozen, calculate D2E/DX2 analyt! + ! Z19 R(19,-3) -3.3058 frozen, calculate D2E/DX2 analyt! + ! X20 R(20,-1) -5.3581 frozen, calculate D2E/DX2 analyt! + ! Y20 R(20,-2) 2.8451 frozen, calculate D2E/DX2 analyt! + ! Z20 R(20,-3) -2.7294 frozen, calculate D2E/DX2 analyt! + ! X21 R(21,-1) -6.623 frozen, calculate D2E/DX2 analyt! + ! Y21 R(21,-2) 1.7267 frozen, calculate D2E/DX2 analyt! + ! Z21 R(21,-3) -2.1183 frozen, calculate D2E/DX2 analyt! + ! X22 R(22,-1) -5.3663 frozen, calculate D2E/DX2 analyt! + ! Y22 R(22,-2) 3.1274 frozen, calculate D2E/DX2 analyt! + ! Z22 R(22,-3) 0.0602 frozen, calculate D2E/DX2 analyt! + ! X23 R(23,-1) -6.2529 frozen, calculate D2E/DX2 analyt! + ! Y23 R(23,-2) 3.3609 frozen, calculate D2E/DX2 analyt! + ! Z23 R(23,-3) -0.5337 frozen, calculate D2E/DX2 analyt! + ! X24 R(24,-1) 2.2111 frozen, calculate D2E/DX2 analyt! + ! Y24 R(24,-2) 1.8464 frozen, calculate D2E/DX2 analyt! + ! Z24 R(24,-3) 0.6418 frozen, calculate D2E/DX2 analyt! + ! X25 R(25,-1) 3.2678 frozen, calculate D2E/DX2 analyt! + ! Y25 R(25,-2) 2.1045 frozen, calculate D2E/DX2 analyt! + ! Z25 R(25,-3) 0.777 frozen, calculate D2E/DX2 analyt! + ! X26 R(26,-1) 1.2686 frozen, calculate D2E/DX2 analyt! + ! Y26 R(26,-2) 2.889 frozen, calculate D2E/DX2 analyt! + ! Z26 R(26,-3) 0.5289 frozen, calculate D2E/DX2 analyt! + ! X27 R(27,-1) -1.6749 frozen, calculate D2E/DX2 analyt! + ! Y27 R(27,-2) 2.7698 frozen, calculate D2E/DX2 analyt! + ! Z27 R(27,-3) 3.4793 frozen, calculate D2E/DX2 analyt! + ! X28 R(28,-1) -0.7669 frozen, calculate D2E/DX2 analyt! + ! Y28 R(28,-2) 2.2659 frozen, calculate D2E/DX2 analyt! + ! Z28 R(28,-3) 3.842 frozen, calculate D2E/DX2 analyt! + ! X29 R(29,-1) -2.3906 frozen, calculate D2E/DX2 analyt! + ! Y29 R(29,-2) 2.8515 frozen, calculate D2E/DX2 analyt! + ! Z29 R(29,-3) 4.3178 frozen, calculate D2E/DX2 analyt! + ! X30 R(30,-1) -1.4019 frozen, calculate D2E/DX2 analyt! + ! Y30 R(30,-2) 3.7871 frozen, calculate D2E/DX2 analyt! + ! Z30 R(30,-3) 3.141 frozen, calculate D2E/DX2 analyt! + ! X31 R(31,-1) -2.4421 frozen, calculate D2E/DX2 analyt! + ! Y31 R(31,-2) 4.0632 frozen, calculate D2E/DX2 analyt! + ! Z31 R(31,-3) -2.9184 frozen, calculate D2E/DX2 analyt! + ! X32 R(32,-1) -1.4704 frozen, calculate D2E/DX2 analyt! + ! Y32 R(32,-2) 4.3207 frozen, calculate D2E/DX2 analyt! + ! Z32 R(32,-3) -3.3788 frozen, calculate D2E/DX2 analyt! + ! X33 R(33,-1) -2.7208 frozen, calculate D2E/DX2 analyt! + ! Y33 R(33,-2) 4.8586 frozen, calculate D2E/DX2 analyt! + ! Z33 R(33,-3) -2.2124 frozen, calculate D2E/DX2 analyt! + ! X34 R(34,-1) -3.208 frozen, calculate D2E/DX2 analyt! + ! Y34 R(34,-2) 4.0176 frozen, calculate D2E/DX2 analyt! + ! Z34 R(34,-3) -3.7142 frozen, calculate D2E/DX2 analyt! + ! X35 R(35,-1) -2.0913 frozen, calculate D2E/DX2 analyt! + ! Y35 R(35,-2) 1.7131 frozen, calculate D2E/DX2 analyt! + ! Z35 R(35,-3) -2.7991 frozen, calculate D2E/DX2 analyt! + ! X36 R(36,-1) -1.8911 frozen, calculate D2E/DX2 analyt! + ! Y36 R(36,-2) 1.6211 frozen, calculate D2E/DX2 analyt! + ! Z36 R(36,-3) -4.1813 frozen, calculate D2E/DX2 analyt! + ! X37 R(37,-1) -1.9717 frozen, calculate D2E/DX2 analyt! + ! Y37 R(37,-2) 2.5041 frozen, calculate D2E/DX2 analyt! + ! Z37 R(37,-3) -4.8186 frozen, calculate D2E/DX2 analyt! + ! X38 R(38,-1) -1.5652 frozen, calculate D2E/DX2 analyt! + ! Y38 R(38,-2) 0.3884 frozen, calculate D2E/DX2 analyt! + ! Z38 R(38,-3) -4.7425 frozen, calculate D2E/DX2 analyt! + ! X39 R(39,-1) -1.4057 frozen, calculate D2E/DX2 analyt! + ! Y39 R(39,-2) 0.3157 frozen, calculate D2E/DX2 analyt! + ! Z39 R(39,-3) -5.8225 frozen, calculate D2E/DX2 analyt! + ! X40 R(40,-1) -0.0562 frozen, calculate D2E/DX2 analyt! + ! Y40 R(40,-2) 2.5106 frozen, calculate D2E/DX2 analyt! + ! Z40 R(40,-3) 0.3172 frozen, calculate D2E/DX2 analyt! + ! X41 R(41,-1) -0.8332 frozen, calculate D2E/DX2 analyt! + ! Y41 R(41,-2) 3.2717 frozen, calculate D2E/DX2 analyt! + ! Z41 R(41,-3) 0.1871 frozen, calculate D2E/DX2 analyt! + ! X42 R(42,-1) -5.1271 frozen, calculate D2E/DX2 analyt! + ! Y42 R(42,-2) 3.8062 frozen, calculate D2E/DX2 analyt! + ! Z42 R(42,-3) 1.2533 frozen, calculate D2E/DX2 analyt! + ! X43 R(43,-1) -5.8194 frozen, calculate D2E/DX2 analyt! + ! Y43 R(43,-2) 4.5908 frozen, calculate D2E/DX2 analyt! + ! Z43 R(43,-3) 1.5732 frozen, calculate D2E/DX2 analyt! + ! X44 R(44,-1) -4.0444 frozen, calculate D2E/DX2 analyt! + ! Y44 R(44,-2) 3.477 frozen, calculate D2E/DX2 analyt! + ! Z44 R(44,-3) 2.0625 frozen, calculate D2E/DX2 analyt! + ! X45 R(45,-1) -3.8988 frozen, calculate D2E/DX2 analyt! + ! Y45 R(45,-2) 3.9785 frozen, calculate D2E/DX2 analyt! + ! Z45 R(45,-3) 3.022 frozen, calculate D2E/DX2 analyt! + ! X46 R(46,-1) -3.1696 frozen, calculate D2E/DX2 analyt! + ! Y46 R(46,-2) 2.4649 frozen, calculate D2E/DX2 analyt! + ! Z46 R(46,-3) 1.6488 frozen, calculate D2E/DX2 analyt! + ! X47 R(47,-1) -1.6398 frozen, calculate D2E/DX2 analyt! + ! Y47 R(47,-2) -0.641 frozen, calculate D2E/DX2 analyt! + ! Z47 R(47,-3) -2.5757 frozen, calculate D2E/DX2 analyt! + ! X48 R(48,-1) -1.4282 frozen, calculate D2E/DX2 analyt! + ! Y48 R(48,-2) -0.7469 frozen, calculate D2E/DX2 analyt! + ! Z48 R(48,-3) -3.9556 frozen, calculate D2E/DX2 analyt! + ! X49 R(49,-1) -1.1611 frozen, calculate D2E/DX2 analyt! + ! Y49 R(49,-2) -1.7024 frozen, calculate D2E/DX2 analyt! + ! Z49 R(49,-3) -4.4109 frozen, calculate D2E/DX2 analyt! + ! X50 R(50,-1) -2.5154 frozen, calculate D2E/DX2 analyt! + ! Y50 R(50,-2) -4.495 frozen, calculate D2E/DX2 analyt! + ! Z50 R(50,-3) 0.5978 frozen, calculate D2E/DX2 analyt! + ! X51 R(51,-1) -3.2203 frozen, calculate D2E/DX2 analyt! + ! Y51 R(51,-2) -5.66 frozen, calculate D2E/DX2 analyt! + ! Z51 R(51,-3) 0.3186 frozen, calculate D2E/DX2 analyt! + ! X52 R(52,-1) -4.3535 frozen, calculate D2E/DX2 analyt! + ! Y52 R(52,-2) -5.5812 frozen, calculate D2E/DX2 analyt! + ! Z52 R(52,-3) -0.4851 frozen, calculate D2E/DX2 analyt! + ! X53 R(53,-1) -4.7375 frozen, calculate D2E/DX2 analyt! + ! Y53 R(53,-2) -4.3381 frozen, calculate D2E/DX2 analyt! + ! Z53 R(53,-3) -0.9821 frozen, calculate D2E/DX2 analyt! + ! X54 R(54,-1) -3.9725 frozen, calculate D2E/DX2 analyt! + ! Y54 R(54,-2) -3.2242 frozen, calculate D2E/DX2 analyt! + ! Z54 R(54,-3) -0.6614 frozen, calculate D2E/DX2 analyt! + ! X55 R(55,-1) -2.8808 frozen, calculate D2E/DX2 analyt! + ! Y55 R(55,-2) -3.2997 frozen, calculate D2E/DX2 analyt! + ! Z55 R(55,-3) 0.115 frozen, calculate D2E/DX2 analyt! + ! X56 R(56,-1) -4.9319 frozen, calculate D2E/DX2 analyt! + ! Y56 R(56,-2) -6.4784 frozen, calculate D2E/DX2 analyt! + ! Z56 R(56,-3) -0.7223 frozen, calculate D2E/DX2 analyt! + ! X57 R(57,-1) -2.8774 frozen, calculate D2E/DX2 analyt! + ! Y57 R(57,-2) -6.6122 frozen, calculate D2E/DX2 analyt! + ! Z57 R(57,-3) 0.7294 frozen, calculate D2E/DX2 analyt! + ! X58 R(58,-1) -5.6209 frozen, calculate D2E/DX2 analyt! + ! Y58 R(58,-2) -4.2255 frozen, calculate D2E/DX2 analyt! + ! Z58 R(58,-3) -1.6146 frozen, calculate D2E/DX2 analyt! + ! X59 R(59,-1) -4.2326 frozen, calculate D2E/DX2 analyt! + ! Y59 R(59,-2) -2.2276 frozen, calculate D2E/DX2 analyt! + ! Z59 R(59,-3) -1.0391 frozen, calculate D2E/DX2 analyt! + ! X60 R(60,-1) -1.9118 frozen, calculate D2E/DX2 analyt! + ! Y60 R(60,-2) -1.6579 frozen, calculate D2E/DX2 analyt! + ! Z60 R(60,-3) 2.21 frozen, calculate D2E/DX2 analyt! + ! X61 R(61,-1) -1.3169 frozen, calculate D2E/DX2 analyt! + ! Y61 R(61,-2) -2.5184 frozen, calculate D2E/DX2 analyt! + ! Z61 R(61,-3) 2.5861 frozen, calculate D2E/DX2 analyt! + ! X62 R(62,-1) -1.368 frozen, calculate D2E/DX2 analyt! + ! Y62 R(62,-2) -0.7474 frozen, calculate D2E/DX2 analyt! + ! Z62 R(62,-3) 2.53 frozen, calculate D2E/DX2 analyt! + ! X63 R(63,-1) -3.5968 frozen, calculate D2E/DX2 analyt! + ! Y63 R(63,-2) -1.6786 frozen, calculate D2E/DX2 analyt! + ! Z63 R(63,-3) 3.0214 frozen, calculate D2E/DX2 analyt! + ! X64 R(64,-1) -4.2622 frozen, calculate D2E/DX2 analyt! + ! Y64 R(64,-2) -3.4345 frozen, calculate D2E/DX2 analyt! + ! Z64 R(64,-3) 3.2538 frozen, calculate D2E/DX2 analyt! + ! X65 R(65,-1) -3.4984 frozen, calculate D2E/DX2 analyt! + ! Y65 R(65,-2) -4.1237 frozen, calculate D2E/DX2 analyt! + ! Z65 R(65,-3) 3.6564 frozen, calculate D2E/DX2 analyt! + ! X66 R(66,-1) -5.1047 frozen, calculate D2E/DX2 analyt! + ! Y66 R(66,-2) -3.423 frozen, calculate D2E/DX2 analyt! + ! Z66 R(66,-3) 3.9695 frozen, calculate D2E/DX2 analyt! + ! X67 R(67,-1) -4.6451 frozen, calculate D2E/DX2 analyt! + ! Y67 R(67,-2) -3.8668 frozen, calculate D2E/DX2 analyt! + ! Z67 R(67,-3) 2.3128 frozen, calculate D2E/DX2 analyt! + ! X68 R(68,-1) -3.4332 frozen, calculate D2E/DX2 analyt! + ! Y68 R(68,-2) -0.9107 frozen, calculate D2E/DX2 analyt! + ! Z68 R(68,-3) 4.742 frozen, calculate D2E/DX2 analyt! + ! X69 R(69,-1) -2.6995 frozen, calculate D2E/DX2 analyt! + ! Y69 R(69,-2) -1.455 frozen, calculate D2E/DX2 analyt! + ! Z69 R(69,-3) 5.3627 frozen, calculate D2E/DX2 analyt! + ! X70 R(70,-1) -3.085 frozen, calculate D2E/DX2 analyt! + ! Y70 R(70,-2) 0.1352 frozen, calculate D2E/DX2 analyt! + ! Z70 R(70,-3) 4.661 frozen, calculate D2E/DX2 analyt! + ! X71 R(71,-1) -4.3958 frozen, calculate D2E/DX2 analyt! + ! Y71 R(71,-2) -0.9046 frozen, calculate D2E/DX2 analyt! + ! Z71 R(71,-3) 5.2845 frozen, calculate D2E/DX2 analyt! + ! X72 R(72,-1) -4.9609 frozen, calculate D2E/DX2 analyt! + ! Y72 R(72,-2) -0.7204 frozen, calculate D2E/DX2 analyt! + ! Z72 R(72,-3) 2.1366 frozen, calculate D2E/DX2 analyt! + ! X73 R(73,-1) -4.7926 frozen, calculate D2E/DX2 analyt! + ! Y73 R(73,-2) 0.37 frozen, calculate D2E/DX2 analyt! + ! Z73 R(73,-3) 2.1676 frozen, calculate D2E/DX2 analyt! + ! X74 R(74,-1) -5.0734 frozen, calculate D2E/DX2 analyt! + ! Y74 R(74,-2) -1.0132 frozen, calculate D2E/DX2 analyt! + ! Z74 R(74,-3) 1.0777 frozen, calculate D2E/DX2 analyt! + ! X75 R(75,-1) -5.9249 frozen, calculate D2E/DX2 analyt! + ! Y75 R(75,-2) -0.918 frozen, calculate D2E/DX2 analyt! + ! Z75 R(75,-3) 2.6408 frozen, calculate D2E/DX2 analyt! + ! X76 R(76,-1) 1.7364 frozen, calculate D2E/DX2 analyt! + ! Y76 R(76,-2) 4.3428 frozen, calculate D2E/DX2 analyt! + ! Z76 R(76,-3) 0.5858 frozen, calculate D2E/DX2 analyt! + ! X77 R(77,-1) 0.5791 frozen, calculate D2E/DX2 analyt! + ! Y77 R(77,-2) 5.3224 frozen, calculate D2E/DX2 analyt! + ! Z77 R(77,-3) 0.4177 frozen, calculate D2E/DX2 analyt! + ! X78 R(78,-1) 0.0712 frozen, calculate D2E/DX2 analyt! + ! Y78 R(78,-2) 5.198 frozen, calculate D2E/DX2 analyt! + ! Z78 R(78,-3) -0.5544 frozen, calculate D2E/DX2 analyt! + ! X79 R(79,-1) -0.1801 frozen, calculate D2E/DX2 analyt! + ! Y79 R(79,-2) 5.2067 frozen, calculate D2E/DX2 analyt! + ! Z79 R(79,-3) 1.2111 frozen, calculate D2E/DX2 analyt! + ! X80 R(80,-1) 0.9513 frozen, calculate D2E/DX2 analyt! + ! Y80 R(80,-2) 6.3605 frozen, calculate D2E/DX2 analyt! + ! Z80 R(80,-3) 0.4657 frozen, calculate D2E/DX2 analyt! + ! X81 R(81,-1) 2.7432 frozen, calculate D2E/DX2 analyt! + ! Y81 R(81,-2) 4.6021 frozen, calculate D2E/DX2 analyt! + ! Z81 R(81,-3) -0.5404 frozen, calculate D2E/DX2 analyt! + ! X82 R(82,-1) 3.1075 frozen, calculate D2E/DX2 analyt! + ! Y82 R(82,-2) 5.6452 frozen, calculate D2E/DX2 analyt! + ! Z82 R(82,-3) -0.5135 frozen, calculate D2E/DX2 analyt! + ! X83 R(83,-1) 3.6244 frozen, calculate D2E/DX2 analyt! + ! Y83 R(83,-2) 3.941 frozen, calculate D2E/DX2 analyt! + ! Z83 R(83,-3) -0.4686 frozen, calculate D2E/DX2 analyt! + ! X84 R(84,-1) 2.2786 frozen, calculate D2E/DX2 analyt! + ! Y84 R(84,-2) 4.4309 frozen, calculate D2E/DX2 analyt! + ! Z84 R(84,-3) -1.528 frozen, calculate D2E/DX2 analyt! + ! X85 R(85,-1) 2.4065 frozen, calculate D2E/DX2 analyt! + ! Y85 R(85,-2) 4.6215 frozen, calculate D2E/DX2 analyt! + ! Z85 R(85,-3) 1.934 frozen, calculate D2E/DX2 analyt! + ! X86 R(86,-1) 3.2811 frozen, calculate D2E/DX2 analyt! + ! Y86 R(86,-2) 3.9708 frozen, calculate D2E/DX2 analyt! + ! Z86 R(86,-3) 2.1013 frozen, calculate D2E/DX2 analyt! + ! X87 R(87,-1) 2.7556 frozen, calculate D2E/DX2 analyt! + ! Y87 R(87,-2) 5.6684 frozen, calculate D2E/DX2 analyt! + ! Z87 R(87,-3) 1.993 frozen, calculate D2E/DX2 analyt! + ! X88 R(88,-1) 1.7016 frozen, calculate D2E/DX2 analyt! + ! Y88 R(88,-2) 4.4511 frozen, calculate D2E/DX2 analyt! + ! Z88 R(88,-3) 2.7669 frozen, calculate D2E/DX2 analyt! + ! X89 R(89,-1) 3.041 frozen, calculate D2E/DX2 analyt! + ! Y89 R(89,-2) -0.8893 frozen, calculate D2E/DX2 analyt! + ! Z89 R(89,-3) 0.776 frozen, calculate D2E/DX2 analyt! + ! X90 R(90,-1) 3.3717 frozen, calculate D2E/DX2 analyt! + ! Y90 R(90,-2) -1.5532 frozen, calculate D2E/DX2 analyt! + ! Z90 R(90,-3) -0.9349 frozen, calculate D2E/DX2 analyt! + ! X91 R(91,-1) 2.6809 frozen, calculate D2E/DX2 analyt! + ! Y91 R(91,-2) -1.2784 frozen, calculate D2E/DX2 analyt! + ! Z91 R(91,-3) -2.1229 frozen, calculate D2E/DX2 analyt! + ! X92 R(92,-1) 4.4596 frozen, calculate D2E/DX2 analyt! + ! Y92 R(92,-2) -2.4507 frozen, calculate D2E/DX2 analyt! + ! Z92 R(92,-3) -1.0183 frozen, calculate D2E/DX2 analyt! + ! X93 R(93,-1) 3.0793 frozen, calculate D2E/DX2 analyt! + ! Y93 R(93,-2) -1.8413 frozen, calculate D2E/DX2 analyt! + ! Z93 R(93,-3) -3.3444 frozen, calculate D2E/DX2 analyt! + ! X94 R(94,-1) 4.8868 frozen, calculate D2E/DX2 analyt! + ! Y94 R(94,-2) -2.9862 frozen, calculate D2E/DX2 analyt! + ! Z94 R(94,-3) -2.2356 frozen, calculate D2E/DX2 analyt! + ! X95 R(95,-1) 4.1846 frozen, calculate D2E/DX2 analyt! + ! Y95 R(95,-2) -2.6782 frozen, calculate D2E/DX2 analyt! + ! Z95 R(95,-3) -3.4004 frozen, calculate D2E/DX2 analyt! + ! X96 R(96,-1) 2.4999 frozen, calculate D2E/DX2 analyt! + ! Y96 R(96,-2) -1.601 frozen, calculate D2E/DX2 analyt! + ! Z96 R(96,-3) -4.2429 frozen, calculate D2E/DX2 analyt! + ! X97 R(97,-1) 5.7476 frozen, calculate D2E/DX2 analyt! + ! Y97 R(97,-2) -3.6588 frozen, calculate D2E/DX2 analyt! + ! Z97 R(97,-3) -2.2726 frozen, calculate D2E/DX2 analyt! + ! X98 R(98,-1) 4.501 frozen, calculate D2E/DX2 analyt! + ! Y98 R(98,-2) -3.1092 frozen, calculate D2E/DX2 analyt! + ! Z98 R(98,-3) -4.3552 frozen, calculate D2E/DX2 analyt! + ! X99 R(99,-1) 4.6616 frozen, calculate D2E/DX2 analyt! + ! Y99 R(99,-2) -0.0098 frozen, calculate D2E/DX2 analyt! + ! Z99 R(99,-3) 1.0421 frozen, calculate D2E/DX2 analyt! + ! X100 R(100,-1) 5.2819 frozen, calculate D2E/DX2 analyt! + ! Y100 R(100,-2) -0.1649 frozen, calculate D2E/DX2 analyt! + ! Z100 R(100,-3) 2.2996 frozen, calculate D2E/DX2 analyt! + ! X101 R(101,-1) 5.373 frozen, calculate D2E/DX2 analyt! + ! Y101 R(101,-2) 0.6876 frozen, calculate D2E/DX2 analyt! + ! Z101 R(101,-3) 0.0454 frozen, calculate D2E/DX2 analyt! + ! X102 R(102,-1) 6.5739 frozen, calculate D2E/DX2 analyt! + ! Y102 R(102,-2) 0.3245 frozen, calculate D2E/DX2 analyt! + ! Z102 R(102,-3) 2.5425 frozen, calculate D2E/DX2 analyt! + ! X103 R(103,-1) 6.672 frozen, calculate D2E/DX2 analyt! + ! Y103 R(103,-2) 1.1664 frozen, calculate D2E/DX2 analyt! + ! Z103 R(103,-3) 0.2736 frozen, calculate D2E/DX2 analyt! + ! X104 R(104,-1) 7.2545 frozen, calculate D2E/DX2 analyt! + ! Y104 R(104,-2) 0.9772 frozen, calculate D2E/DX2 analyt! + ! Z104 R(104,-3) 1.521 frozen, calculate D2E/DX2 analyt! + ! X105 R(105,-1) 7.049 frozen, calculate D2E/DX2 analyt! + ! Y105 R(105,-2) 0.1983 frozen, calculate D2E/DX2 analyt! + ! Z105 R(105,-3) 3.5172 frozen, calculate D2E/DX2 analyt! + ! X106 R(106,-1) 7.2165 frozen, calculate D2E/DX2 analyt! + ! Y106 R(106,-2) 1.6996 frozen, calculate D2E/DX2 analyt! + ! Z106 R(106,-3) -0.5087 frozen, calculate D2E/DX2 analyt! + ! X107 R(107,-1) 8.2642 frozen, calculate D2E/DX2 analyt! + ! Y107 R(107,-2) 1.3571 frozen, calculate D2E/DX2 analyt! + ! Z107 R(107,-3) 1.706 frozen, calculate D2E/DX2 analyt! + ! X108 R(108,-1) 4.5713 frozen, calculate D2E/DX2 analyt! + ! Y108 R(108,-2) -0.8143 frozen, calculate D2E/DX2 analyt! + ! Z108 R(108,-3) 3.2418 frozen, calculate D2E/DX2 analyt! + ! X109 R(109,-1) 4.7454 frozen, calculate D2E/DX2 analyt! + ! Y109 R(109,-2) 0.8838 frozen, calculate D2E/DX2 analyt! + ! Z109 R(109,-3) -1.133 frozen, calculate D2E/DX2 analyt! + ! X110 R(110,-1) 5.0702 frozen, calculate D2E/DX2 analyt! + ! Y110 R(110,-2) -2.7419 frozen, calculate D2E/DX2 analyt! + ! Z110 R(110,-3) 0.154 frozen, calculate D2E/DX2 analyt! + ! X111 R(111,-1) 1.5854 frozen, calculate D2E/DX2 analyt! + ! Y111 R(111,-2) -0.4707 frozen, calculate D2E/DX2 analyt! + ! Z111 R(111,-3) -2.121 frozen, calculate D2E/DX2 analyt! + ! X112 R(112,-1) 5.1414 frozen, calculate D2E/DX2 analyt! + ! Y112 R(112,-2) -1.0608 frozen, calculate D2E/DX2 analyt! + ! Z112 R(112,-3) 4.4962 frozen, calculate D2E/DX2 analyt! + ! X113 R(113,-1) 5.3843 frozen, calculate D2E/DX2 analyt! + ! Y113 R(113,-2) -0.1271 frozen, calculate D2E/DX2 analyt! + ! Z113 R(113,-3) 5.0359 frozen, calculate D2E/DX2 analyt! + ! X114 R(114,-1) 4.3963 frozen, calculate D2E/DX2 analyt! + ! Y114 R(114,-2) -1.6159 frozen, calculate D2E/DX2 analyt! + ! Z114 R(114,-3) 5.0828 frozen, calculate D2E/DX2 analyt! + ! X115 R(115,-1) 6.0574 frozen, calculate D2E/DX2 analyt! + ! Y115 R(115,-2) -1.6761 frozen, calculate D2E/DX2 analyt! + ! Z115 R(115,-3) 4.4233 frozen, calculate D2E/DX2 analyt! + ! X116 R(116,-1) 5.4938 frozen, calculate D2E/DX2 analyt! + ! Y116 R(116,-2) 1.2161 frozen, calculate D2E/DX2 analyt! + ! Z116 R(116,-3) -2.2695 frozen, calculate D2E/DX2 analyt! + ! X117 R(117,-1) 5.9143 frozen, calculate D2E/DX2 analyt! + ! Y117 R(117,-2) 2.2373 frozen, calculate D2E/DX2 analyt! + ! Z117 R(117,-3) -2.2165 frozen, calculate D2E/DX2 analyt! + ! X118 R(118,-1) 6.3202 frozen, calculate D2E/DX2 analyt! + ! Y118 R(118,-2) 0.4999 frozen, calculate D2E/DX2 analyt! + ! Z118 R(118,-3) -2.4385 frozen, calculate D2E/DX2 analyt! + ! X119 R(119,-1) 4.81 frozen, calculate D2E/DX2 analyt! + ! Y119 R(119,-2) 1.1738 frozen, calculate D2E/DX2 analyt! + ! Z119 R(119,-3) -3.1304 frozen, calculate D2E/DX2 analyt! + ! X120 R(120,-1) 6.4237 frozen, calculate D2E/DX2 analyt! + ! Y120 R(120,-2) -3.0984 frozen, calculate D2E/DX2 analyt! + ! Z120 R(120,-3) 0.1554 frozen, calculate D2E/DX2 analyt! + ! X121 R(121,-1) 6.7665 frozen, calculate D2E/DX2 analyt! + ! Y121 R(121,-2) -3.0667 frozen, calculate D2E/DX2 analyt! + ! Z121 R(121,-3) 1.2006 frozen, calculate D2E/DX2 analyt! + ! X122 R(122,-1) 6.5962 frozen, calculate D2E/DX2 analyt! + ! Y122 R(122,-2) -4.1204 frozen, calculate D2E/DX2 analyt! + ! Z122 R(122,-3) -0.23 frozen, calculate D2E/DX2 analyt! + ! X123 R(123,-1) 7.0308 frozen, calculate D2E/DX2 analyt! + ! Y123 R(123,-2) -2.3876 frozen, calculate D2E/DX2 analyt! + ! Z123 R(123,-3) -0.4376 frozen, calculate D2E/DX2 analyt! + ! X124 R(124,-1) 1.7276 frozen, calculate D2E/DX2 analyt! + ! Y124 R(124,-2) 0.7991 frozen, calculate D2E/DX2 analyt! + ! Z124 R(124,-3) -2.7063 frozen, calculate D2E/DX2 analyt! + ! X125 R(125,-1) 1.9736 frozen, calculate D2E/DX2 analyt! + ! Y125 R(125,-2) 0.7396 frozen, calculate D2E/DX2 analyt! + ! Z125 R(125,-3) -3.7851 frozen, calculate D2E/DX2 analyt! + ! X126 R(126,-1) 0.7609 frozen, calculate D2E/DX2 analyt! + ! Y126 R(126,-2) 1.3175 frozen, calculate D2E/DX2 analyt! + ! Z126 R(126,-3) -2.5994 frozen, calculate D2E/DX2 analyt! + ! X127 R(127,-1) 2.5036 frozen, calculate D2E/DX2 analyt! + ! Y127 R(127,-2) 1.392 frozen, calculate D2E/DX2 analyt! + ! Z127 R(127,-3) -2.1881 frozen, calculate D2E/DX2 analyt! + ! R1 R(50,128) 1.4964 calculate D2E/DX2 analytically ! + ! R2 R(128,129) 1.0997 calculate D2E/DX2 analytically ! + ! R3 R(128,130) 1.1031 calculate D2E/DX2 analytically ! + ! R4 R(128,131) 1.1005 calculate D2E/DX2 analytically ! + ! A1 A(51,50,128) 117.1806 calculate D2E/DX2 analytically ! + ! A2 A(55,50,128) 120.077 calculate D2E/DX2 analytically ! + ! A3 A(50,128,129) 111.5537 calculate D2E/DX2 analytically ! + ! A4 A(50,128,130) 111.4856 calculate D2E/DX2 analytically ! + ! A5 A(50,128,131) 109.9775 calculate D2E/DX2 analytically ! + ! A6 A(129,128,130) 107.5719 calculate D2E/DX2 analytically ! + ! A7 A(129,128,131) 109.2911 calculate D2E/DX2 analytically ! + ! A8 A(130,128,131) 106.8084 calculate D2E/DX2 analytically ! + ! D1 D(128,50,51,52) -174.6007 calculate D2E/DX2 analytically ! + ! D2 D(128,50,51,57) 5.3388 calculate D2E/DX2 analytically ! + ! D3 D(128,50,55,1) 2.3787 calculate D2E/DX2 analytically ! + ! D4 D(128,50,55,54) 174.3493 calculate D2E/DX2 analytically ! + ! D5 D(51,50,128,129) 152.1599 calculate D2E/DX2 analytically ! + ! D6 D(51,50,128,130) -87.554 calculate D2E/DX2 analytically ! + ! D7 D(51,50,128,131) 30.7244 calculate D2E/DX2 analytically ! + ! D8 D(55,50,128,129) -22.1443 calculate D2E/DX2 analytically ! + ! D9 D(55,50,128,130) 98.1418 calculate D2E/DX2 analytically ! + ! D10 D(55,50,128,131) -143.5798 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C52H65NNiO9P2Si + Framework group C1[X(C52H65NNiO9P2Si)] + Deg. of freedom 387 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 28 0 1.760372 -1.627331 -0.205919 + 2 15 0 2.094404 0.669996 0.121891 + 3 8 0 2.142001 1.973198 -2.492678 + 4 8 0 4.645691 1.554690 1.400441 + 5 8 0 2.314897 3.073549 2.065270 + 6 8 0 1.504958 -1.562865 1.866014 + 7 8 0 -0.187457 -1.086678 -0.306439 + 8 6 0 4.434866 2.263939 0.273576 + 9 6 0 -0.517323 0.153693 -0.398821 + 10 6 0 -1.890113 0.526930 -0.578224 + 11 6 0 3.275230 1.937380 -0.452572 + 12 6 0 1.966957 0.760914 1.968073 + 13 6 0 0.412188 1.229960 -0.297262 + 14 6 0 0.721455 -2.638189 2.364097 + 15 1 0 1.279879 -3.217249 3.120077 + 16 1 0 0.488021 -3.288075 1.510842 + 17 1 0 -0.222076 -2.262597 2.787052 + 18 6 0 5.520051 2.050959 2.375708 + 19 1 0 5.377027 1.439490 3.278996 + 20 1 0 5.299484 3.106213 2.622294 + 21 1 0 6.579132 1.974907 2.068290 + 22 6 0 5.312708 3.255341 -0.177619 + 23 1 0 6.194843 3.527332 0.406674 + 24 6 0 -2.247436 1.859133 -0.715852 + 25 1 0 -3.306712 2.098051 -0.865710 + 26 6 0 -1.317477 2.916907 -0.650446 + 27 6 0 1.635951 2.691990 -3.584668 + 28 1 0 0.734942 2.160727 -3.925113 + 29 1 0 2.353175 2.742013 -4.424381 + 30 1 0 1.350126 3.720906 -3.295966 + 31 6 0 2.368959 4.297539 2.745980 + 32 1 0 1.393013 4.565265 3.191208 + 33 1 0 2.640562 5.061663 2.003467 + 34 1 0 3.132948 4.298940 3.544849 + 35 6 0 2.045945 1.940439 2.737912 + 36 6 0 1.842678 1.912031 4.122475 + 37 1 0 1.911086 2.825317 4.717130 + 38 6 0 1.529464 0.703769 4.741008 + 39 1 0 1.367561 0.680665 5.822871 + 40 6 0 0.010938 2.564653 -0.417798 + 41 1 0 0.778650 3.340138 -0.322156 + 42 6 0 5.069184 3.873721 -1.402207 + 43 1 0 5.753294 4.650293 -1.757495 + 44 6 0 3.992843 3.493610 -2.197464 + 45 1 0 3.844323 3.947113 -3.180164 + 46 6 0 3.128649 2.492151 -1.738165 + 47 6 0 1.622421 -0.426707 2.625903 + 48 6 0 1.408001 -0.469293 4.008751 + 49 1 0 1.150687 -1.405048 4.508474 + 50 6 0 2.552310 -4.416940 -0.358150 + 51 6 0 3.269806 -5.558943 -0.022079 + 52 6 0 4.399587 -5.428701 0.779752 + 53 6 0 4.767702 -4.158881 1.217790 + 54 6 0 3.990688 -3.070554 0.842534 + 55 7 0 2.902350 -3.195788 0.067961 + 56 1 0 4.987735 -6.306696 1.060771 + 57 1 0 2.939275 -6.533684 -0.387860 + 58 1 0 5.647804 -4.005877 1.846419 + 59 1 0 4.238089 -2.054162 1.172907 + 60 6 0 1.920488 -1.667166 -2.105182 + 61 1 0 1.336810 -2.551533 -2.441367 + 62 1 0 1.367182 -0.779417 -2.469549 + 63 14 0 3.608113 -1.706695 -2.910621 + 64 6 0 4.294577 -3.463748 -3.057502 + 65 1 0 3.540029 -4.180255 -3.428582 + 66 1 0 5.138933 -3.476412 -3.770842 + 67 1 0 4.679597 -3.846224 -2.096002 + 68 6 0 3.440646 -1.023639 -4.666239 + 69 1 0 2.715259 -1.605454 -5.262130 + 70 1 0 3.080074 0.020851 -4.636036 + 71 1 0 4.404767 -1.032040 -5.206135 + 72 6 0 4.958276 -0.691480 -2.069211 + 73 1 0 4.777404 0.394185 -2.152532 + 74 1 0 5.071028 -0.932208 -0.997300 + 75 1 0 5.926015 -0.901494 -2.561080 + 76 6 0 -1.802032 4.360741 -0.777731 + 77 6 0 -0.656677 5.360796 -0.653729 + 78 1 0 -0.150284 5.288869 0.324455 + 79 1 0 0.106145 5.216379 -1.438848 + 80 1 0 -1.040770 6.390947 -0.752019 + 81 6 0 -2.815098 4.661537 0.332361 + 82 1 0 -3.191403 5.697867 0.254868 + 83 1 0 -3.688364 3.987458 0.290069 + 84 1 0 -2.351512 4.543062 1.328144 + 85 6 0 -2.471315 4.567027 -2.139322 + 86 1 0 -3.337794 3.898835 -2.277535 + 87 1 0 -2.832323 5.605782 -2.249029 + 88 1 0 -1.761963 4.365432 -2.961453 + 89 15 0 -3.045076 -0.889465 -0.721483 + 90 6 0 -3.373210 -1.474900 1.018259 + 91 6 0 -2.689140 -1.135698 2.193546 + 92 6 0 -4.450850 -2.380152 1.141763 + 93 6 0 -3.084589 -1.644465 3.439477 + 94 6 0 -4.875420 -2.862017 2.382117 + 95 6 0 -4.180323 -2.490629 3.532674 + 96 1 0 -2.510760 -1.354876 4.326900 + 97 1 0 -5.728467 -3.542148 2.449089 + 98 1 0 -4.494553 -2.879357 4.506149 + 99 6 0 -4.675050 -0.042680 -1.033169 + 100 6 0 -5.289688 -0.264852 -2.283348 + 101 6 0 -5.397477 0.692952 -0.072591 + 102 6 0 -6.586626 0.197281 -2.552404 + 103 6 0 -6.701246 1.145088 -0.326450 + 104 6 0 -7.277785 0.889791 -1.564810 + 105 1 0 -7.057268 0.019195 -3.521181 + 106 1 0 -7.254292 1.708436 0.428237 + 107 1 0 -8.291266 1.248539 -1.770201 + 108 8 0 -4.568834 -0.949903 -3.191741 + 109 8 0 -4.775721 0.952397 1.096711 + 110 8 0 -5.054464 -2.733965 -0.016829 + 111 8 0 -1.603082 -0.316262 2.155741 + 112 6 0 -5.132231 -1.262649 -4.434338 + 113 1 0 -5.384450 -0.358608 -5.018514 + 114 1 0 -4.379012 -1.836175 -4.992089 + 115 1 0 -6.041253 -1.884424 -4.334465 + 116 6 0 -5.531345 1.329632 2.214233 + 117 1 0 -5.963520 2.342218 2.111567 + 118 1 0 -6.349858 0.612673 2.415162 + 119 1 0 -4.849657 1.336494 3.077784 + 120 6 0 -6.403694 -3.106107 -0.004525 + 121 1 0 -6.743816 -3.128170 -1.050843 + 122 1 0 -6.565472 -4.110502 0.428787 + 123 1 0 -7.020841 -2.375051 0.552496 + 124 6 0 -1.761802 0.978297 2.679569 + 125 1 0 -2.010332 0.967329 3.759374 + 126 1 0 -0.800917 1.502344 2.550422 + 127 1 0 -2.543160 1.536645 2.131773 + 128 6 0 1.276741 -4.609560 -1.116445 + 129 1 0 0.563140 -3.796229 -0.919905 + 130 1 0 1.454446 -4.640968 -2.204711 + 131 1 0 0.817180 -5.570876 -0.841163 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0471450 0.0294776 0.0263305 + Standard basis: def2SVP (5D, 7F) + There are 1348 symmetry adapted cartesian basis functions of A symmetry. + There are 1278 symmetry adapted basis functions of A symmetry. + 1278 basis functions, 2197 primitive gaussians, 1348 cartesian basis functions + 264 alpha electrons 264 beta electrons + nuclear repulsion energy 13934.9189238578 Hartrees. + NAtoms= 131 NActive= 131 NUniq= 131 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Force inversion solution in PCM. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 131. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). + Cavity 2nd derivative terms included. + Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 13934.9031834810 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 181503 NPrTT= 665238 LenC2= 136694 LenP2D= 304103. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + Number of processors reduced to 50 by ecpmxn. + NBasis= 1278 RedAO= T EigKep= 1.72D-04 NBF= 1278 + NBsUse= 1278 1.00D-06 EigRej= -1.00D+00 NBFU= 1278 + Initial guess from the checkpoint file: "TS_5coord_L2_subst_opt.chk" + 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. + Inv3: Mode=1 IEnd= 198046875. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.70D-14 for 1771. + Iteration 1 A*A^-1 deviation from orthogonality is 6.70D-15 for 8105 238. + Iteration 1 A^-1*A deviation from unit magnitude is 1.70D-14 for 1771. + Iteration 1 A^-1*A deviation from orthogonality is 4.62D-13 for 4569 3382. + Error on total polarization charges = 0.06887 + SCF Done: E(RM06) = -5228.50721957 A.U. after 1 cycles + NFock= 1 Conv=0.58D-08 -V/T= 2.0068 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.88 + (included in total energy above) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 1278 + NBasis= 1278 NAE= 264 NBE= 264 NFC= 0 NFV= 0 + NROrb= 1278 NOA= 264 NOB= 264 NVA= 1014 NVB= 1014 + PrsmSu: requested number of processors reduced to: 23 ShMem 1 Linda. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 181503 NPrTT= 665238 LenC2= 136694 LenP2D= 304103. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Number of processors reduced to 4 by ecpmxn. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 44 centers at a time, making 3 passes. + Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. + Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. + Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.6968, EpsInf= 2.3229) + G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. + CoulSu: requested number of processors reduced to: 60 ShMem 1 Linda. + CoulSu: requested number of processors reduced to: 61 ShMem 1 Linda. + CoulSu: requested number of processors reduced to: 60 ShMem 1 Linda. + CoulSu: requested number of processors reduced to: 61 ShMem 1 Linda. + CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. + CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=00000000000000000000000000000000000000000000000000 + IDoAtm=00000000000000000000000000000000000000000000000000 + IDoAtm=0000000000000000000000000001111 + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.6968, EpsInf= 2.3229) + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + CalDSu exits because no D1Ps are significant. + There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 15 vectors produced by pass 0 Test12= 1.78D-12 6.67D-09 XBig12= 7.63D+02 5.98D+00. + AX will form 15 AO Fock derivatives at one time. + 15 vectors produced by pass 1 Test12= 1.78D-12 6.67D-09 XBig12= 2.53D+02 3.80D+00. + 15 vectors produced by pass 2 Test12= 1.78D-12 6.67D-09 XBig12= 7.01D+01 2.21D+00. + 15 vectors produced by pass 3 Test12= 1.78D-12 6.67D-09 XBig12= 2.02D+01 1.06D+00. + 15 vectors produced by pass 4 Test12= 1.78D-12 6.67D-09 XBig12= 9.58D+00 7.55D-01. + 15 vectors produced by pass 5 Test12= 1.78D-12 6.67D-09 XBig12= 1.91D+00 2.50D-01. + 15 vectors produced by pass 6 Test12= 1.78D-12 6.67D-09 XBig12= 4.57D-01 1.27D-01. + 15 vectors produced by pass 7 Test12= 1.78D-12 6.67D-09 XBig12= 8.54D-02 3.39D-02. + 15 vectors produced by pass 8 Test12= 1.78D-12 6.67D-09 XBig12= 1.80D-02 1.32D-02. + 15 vectors produced by pass 9 Test12= 1.78D-12 6.67D-09 XBig12= 2.90D-03 5.47D-03. + 15 vectors produced by pass 10 Test12= 1.78D-12 6.67D-09 XBig12= 3.14D-04 1.96D-03. + 15 vectors produced by pass 11 Test12= 1.78D-12 6.67D-09 XBig12= 4.30D-05 6.85D-04. + 14 vectors produced by pass 12 Test12= 1.78D-12 6.67D-09 XBig12= 4.95D-06 2.03D-04. + 9 vectors produced by pass 13 Test12= 1.78D-12 6.67D-09 XBig12= 3.67D-07 4.85D-05. + 4 vectors produced by pass 14 Test12= 1.78D-12 6.67D-09 XBig12= 2.18D-08 1.71D-05. + 3 vectors produced by pass 15 Test12= 1.78D-12 6.67D-09 XBig12= 1.72D-09 3.77D-06. + 3 vectors produced by pass 16 Test12= 1.78D-12 6.67D-09 XBig12= 7.77D-11 1.09D-06. + 3 vectors produced by pass 17 Test12= 1.78D-12 6.67D-09 XBig12= 3.40D-12 1.78D-07. + 3 vectors produced by pass 18 Test12= 1.78D-12 6.67D-09 XBig12= 1.60D-13 3.30D-08. + 1 vectors produced by pass 19 Test12= 1.78D-12 6.67D-09 XBig12= 7.00D-15 9.80D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 + Solved reduced A of dimension 220 with 15 vectors. + Isotropic polarizability for W= 0.000000 956.75 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Hyperfine terms turned off by default for NAtoms > 100. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -300.07642 -77.21568 -77.19166 -66.21282 -35.97188 + Alpha occ. eigenvalues -- -31.33595 -31.31456 -31.29660 -19.26634 -19.24433 + Alpha occ. eigenvalues -- -19.24109 -19.23709 -19.23667 -19.23602 -19.23301 + Alpha occ. eigenvalues -- -19.21341 -19.14381 -14.43020 -10.31932 -10.31673 + Alpha occ. eigenvalues -- -10.31123 -10.31066 -10.30910 -10.30905 -10.30462 + Alpha occ. eigenvalues -- -10.30409 -10.29832 -10.29760 -10.29624 -10.29601 + Alpha occ. eigenvalues -- -10.29574 -10.29222 -10.29118 -10.29018 -10.28992 + Alpha occ. eigenvalues -- -10.27775 -10.27587 -10.27172 -10.26430 -10.26205 + Alpha occ. eigenvalues -- -10.25585 -10.25092 -10.25074 -10.24744 -10.24719 + Alpha occ. eigenvalues -- -10.24433 -10.24410 -10.24344 -10.24214 -10.23902 + Alpha occ. eigenvalues -- -10.23887 -10.23849 -10.23845 -10.23709 -10.23646 + Alpha occ. eigenvalues -- -10.23606 -10.23579 -10.23418 -10.22477 -10.22440 + Alpha occ. eigenvalues -- -10.22420 -10.22302 -10.22254 -10.21562 -10.21155 + Alpha occ. eigenvalues -- -10.21058 -10.20528 -10.20219 -10.20209 -10.18330 + Alpha occ. eigenvalues -- -6.66067 -6.63776 -5.33102 -4.78304 -4.78206 + Alpha occ. eigenvalues -- -4.77790 -4.76014 -4.75941 -4.75400 -4.03443 + Alpha occ. eigenvalues -- -3.65288 -3.65275 -3.65190 -2.61345 -2.59085 + Alpha occ. eigenvalues -- -2.56591 -1.09675 -1.09056 -1.08401 -1.08203 + Alpha occ. eigenvalues -- -1.08188 -1.08038 -1.07793 -1.05858 -0.97784 + Alpha occ. eigenvalues -- -0.97461 -0.86024 -0.85424 -0.85083 -0.84747 + Alpha occ. eigenvalues -- -0.83454 -0.82038 -0.79850 -0.79445 -0.77931 + Alpha occ. eigenvalues -- -0.76924 -0.76352 -0.76106 -0.75622 -0.75479 + Alpha occ. eigenvalues -- -0.75239 -0.74517 -0.72864 -0.70821 -0.70685 + Alpha occ. eigenvalues -- -0.70164 -0.70005 -0.69971 -0.69727 -0.69004 + Alpha occ. eigenvalues -- -0.68838 -0.68454 -0.68284 -0.67544 -0.67316 + Alpha occ. eigenvalues -- -0.67078 -0.65719 -0.65498 -0.65024 -0.64807 + Alpha occ. eigenvalues -- -0.63659 -0.62708 -0.61802 -0.61583 -0.60704 + Alpha occ. eigenvalues -- -0.59745 -0.58940 -0.58417 -0.58150 -0.58001 + Alpha occ. eigenvalues -- -0.57892 -0.57270 -0.55543 -0.55052 -0.54341 + Alpha occ. eigenvalues -- -0.53679 -0.53477 -0.52655 -0.52497 -0.51712 + Alpha occ. eigenvalues -- -0.51398 -0.51182 -0.50827 -0.50305 -0.50098 + Alpha occ. eigenvalues -- -0.49574 -0.49437 -0.49284 -0.48966 -0.48488 + Alpha occ. eigenvalues -- -0.48428 -0.48222 -0.47999 -0.47836 -0.47457 + Alpha occ. eigenvalues -- -0.47395 -0.47156 -0.46973 -0.46860 -0.46815 + Alpha occ. eigenvalues -- -0.46393 -0.46357 -0.46257 -0.45628 -0.45388 + Alpha occ. eigenvalues -- -0.44950 -0.44483 -0.44221 -0.44188 -0.43832 + Alpha occ. eigenvalues -- -0.43390 -0.43331 -0.43062 -0.42030 -0.41818 + Alpha occ. eigenvalues -- -0.41612 -0.41473 -0.41302 -0.40904 -0.40742 + Alpha occ. eigenvalues -- -0.40629 -0.40564 -0.40344 -0.40101 -0.39845 + Alpha occ. eigenvalues -- -0.39757 -0.39544 -0.39124 -0.39012 -0.38803 + Alpha occ. eigenvalues -- -0.38798 -0.38453 -0.38330 -0.38139 -0.38037 + Alpha occ. eigenvalues -- -0.37901 -0.37839 -0.37701 -0.37641 -0.37606 + Alpha occ. eigenvalues -- -0.37422 -0.37289 -0.37272 -0.37043 -0.36649 + Alpha occ. eigenvalues -- -0.36492 -0.36231 -0.35821 -0.35559 -0.35482 + Alpha occ. eigenvalues -- -0.35460 -0.35177 -0.34968 -0.34486 -0.34053 + Alpha occ. eigenvalues -- -0.33755 -0.33689 -0.33474 -0.33371 -0.33148 + Alpha occ. eigenvalues -- -0.32923 -0.32835 -0.32527 -0.32097 -0.32000 + Alpha occ. eigenvalues -- -0.31657 -0.31556 -0.31299 -0.31212 -0.30469 + Alpha occ. eigenvalues -- -0.30318 -0.29639 -0.29326 -0.28368 -0.28257 + Alpha occ. eigenvalues -- -0.27692 -0.27466 -0.26828 -0.25433 -0.25078 + Alpha occ. eigenvalues -- -0.24661 -0.23906 -0.23761 -0.23636 -0.23497 + Alpha occ. eigenvalues -- -0.23133 -0.22980 -0.22761 -0.22711 -0.22201 + Alpha occ. eigenvalues -- -0.20172 -0.19888 -0.17278 -0.16090 + Alpha virt. eigenvalues -- -0.04017 -0.01979 -0.01891 -0.01325 -0.01023 + Alpha virt. eigenvalues -- -0.00108 0.00641 0.01226 0.01326 0.01502 + Alpha virt. eigenvalues -- 0.02186 0.02477 0.04531 0.05044 0.05555 + Alpha virt. eigenvalues -- 0.06270 0.06345 0.06783 0.07112 0.07388 + Alpha virt. eigenvalues -- 0.07493 0.07861 0.07936 0.08184 0.08343 + Alpha virt. eigenvalues -- 0.08813 0.08936 0.09217 0.09583 0.09906 + Alpha virt. eigenvalues -- 0.10111 0.10378 0.10613 0.10931 0.10985 + Alpha virt. eigenvalues -- 0.11230 0.11268 0.11402 0.11623 0.11720 + Alpha virt. eigenvalues -- 0.11894 0.12012 0.12183 0.12223 0.12465 + Alpha virt. eigenvalues -- 0.12495 0.12740 0.12996 0.13185 0.13259 + Alpha virt. eigenvalues -- 0.13395 0.13533 0.13763 0.13774 0.13908 + Alpha virt. eigenvalues -- 0.14115 0.14221 0.14370 0.14697 0.14892 + Alpha virt. eigenvalues -- 0.14953 0.15135 0.15220 0.15448 0.15590 + Alpha virt. eigenvalues -- 0.15899 0.15917 0.16059 0.16150 0.16287 + Alpha virt. eigenvalues -- 0.16574 0.16700 0.16821 0.16889 0.16927 + Alpha virt. eigenvalues -- 0.17140 0.17333 0.17461 0.17612 0.17689 + Alpha virt. eigenvalues -- 0.17797 0.17945 0.18132 0.18257 0.18494 + Alpha virt. eigenvalues -- 0.18689 0.18902 0.19086 0.19155 0.19343 + Alpha virt. eigenvalues -- 0.19598 0.19944 0.20131 0.20408 0.20606 + Alpha virt. eigenvalues -- 0.20892 0.21495 0.21794 0.22539 0.22736 + Alpha virt. eigenvalues -- 0.22897 0.23326 0.23411 0.23774 0.24097 + Alpha virt. eigenvalues -- 0.24115 0.24693 0.25403 0.26049 0.26351 + Alpha virt. eigenvalues -- 0.26602 0.26884 0.27037 0.27311 0.27648 + Alpha virt. eigenvalues -- 0.27870 0.28158 0.28369 0.28763 0.29099 + Alpha virt. eigenvalues -- 0.29232 0.29354 0.29493 0.30003 0.30311 + Alpha virt. eigenvalues -- 0.30479 0.30924 0.31082 0.31606 0.31936 + Alpha virt. eigenvalues -- 0.32272 0.32691 0.32836 0.32941 0.33283 + Alpha virt. eigenvalues -- 0.33597 0.33993 0.34260 0.34515 0.34948 + Alpha virt. eigenvalues -- 0.35277 0.35639 0.35919 0.36207 0.36328 + Alpha virt. eigenvalues -- 0.36442 0.37008 0.37211 0.37685 0.38268 + Alpha virt. eigenvalues -- 0.38608 0.38949 0.39609 0.39791 0.40168 + Alpha virt. eigenvalues -- 0.40436 0.40561 0.40875 0.41022 0.41573 + Alpha virt. eigenvalues -- 0.41650 0.42004 0.42138 0.42438 0.42584 + Alpha virt. eigenvalues -- 0.42910 0.42967 0.43116 0.43423 0.43826 + Alpha virt. eigenvalues -- 0.43989 0.44222 0.44496 0.44625 0.44648 + Alpha virt. eigenvalues -- 0.44791 0.44912 0.45228 0.45251 0.45700 + Alpha virt. eigenvalues -- 0.45716 0.45842 0.46126 0.46159 0.46574 + Alpha virt. eigenvalues -- 0.46641 0.46819 0.46967 0.47270 0.47453 + Alpha virt. eigenvalues -- 0.47677 0.47738 0.48252 0.48689 0.48785 + Alpha virt. eigenvalues -- 0.49034 0.49355 0.49499 0.49576 0.49747 + Alpha virt. eigenvalues -- 0.50124 0.50326 0.50892 0.51032 0.51198 + Alpha virt. eigenvalues -- 0.51383 0.51774 0.51881 0.52376 0.52532 + Alpha virt. eigenvalues -- 0.52775 0.53083 0.53189 0.53323 0.53829 + Alpha virt. eigenvalues -- 0.54052 0.54261 0.54338 0.54556 0.54962 + Alpha virt. eigenvalues -- 0.55135 0.55340 0.55628 0.55669 0.56063 + Alpha virt. eigenvalues -- 0.56303 0.56519 0.56765 0.57034 0.57138 + Alpha virt. eigenvalues -- 0.57635 0.57939 0.58012 0.58296 0.58392 + Alpha virt. eigenvalues -- 0.58477 0.58748 0.59017 0.59106 0.59436 + Alpha virt. eigenvalues -- 0.59495 0.59615 0.59840 0.59940 0.59947 + Alpha virt. eigenvalues -- 0.60147 0.60242 0.60352 0.60551 0.60710 + Alpha virt. eigenvalues -- 0.60940 0.61104 0.61325 0.61436 0.61536 + Alpha virt. eigenvalues -- 0.61640 0.61673 0.61795 0.62012 0.62131 + Alpha virt. eigenvalues -- 0.62232 0.62545 0.62812 0.62886 0.62936 + Alpha virt. eigenvalues -- 0.63124 0.63255 0.63568 0.63696 0.63801 + Alpha virt. eigenvalues -- 0.63865 0.63964 0.64098 0.64206 0.64424 + Alpha virt. eigenvalues -- 0.64530 0.64681 0.64709 0.64916 0.65034 + Alpha virt. eigenvalues -- 0.65132 0.65147 0.65351 0.65585 0.65753 + Alpha virt. eigenvalues -- 0.65891 0.66022 0.66167 0.66285 0.66537 + Alpha virt. eigenvalues -- 0.66738 0.66879 0.66964 0.67147 0.67254 + Alpha virt. eigenvalues -- 0.67442 0.67478 0.67570 0.67869 0.67984 + Alpha virt. eigenvalues -- 0.68082 0.68183 0.68528 0.68638 0.68765 + Alpha virt. eigenvalues -- 0.68946 0.69120 0.69228 0.69533 0.69627 + Alpha virt. eigenvalues -- 0.69860 0.69949 0.70000 0.70333 0.70377 + Alpha virt. eigenvalues -- 0.70719 0.71020 0.71096 0.71231 0.71621 + Alpha virt. eigenvalues -- 0.71812 0.71927 0.72175 0.72303 0.72350 + Alpha virt. eigenvalues -- 0.72611 0.72921 0.73327 0.73658 0.73736 + Alpha virt. eigenvalues -- 0.74121 0.74266 0.74493 0.74574 0.74843 + Alpha virt. eigenvalues -- 0.75326 0.75454 0.75662 0.75927 0.76175 + Alpha virt. eigenvalues -- 0.76345 0.76461 0.76513 0.76921 0.77239 + Alpha virt. eigenvalues -- 0.77364 0.77552 0.77747 0.78084 0.78365 + Alpha virt. eigenvalues -- 0.78500 0.78802 0.79158 0.79516 0.79718 + Alpha virt. eigenvalues -- 0.79931 0.79973 0.80420 0.80473 0.80977 + Alpha virt. eigenvalues -- 0.81248 0.81496 0.81801 0.81995 0.82299 + Alpha virt. eigenvalues -- 0.82462 0.82594 0.83354 0.83645 0.83854 + Alpha virt. eigenvalues -- 0.84197 0.84600 0.85256 0.85610 0.86104 + Alpha virt. eigenvalues -- 0.86726 0.86987 0.87467 0.87612 0.87959 + Alpha virt. eigenvalues -- 0.88477 0.88824 0.89320 0.89709 0.89940 + Alpha virt. eigenvalues -- 0.90154 0.90601 0.91053 0.91139 0.91295 + Alpha virt. eigenvalues -- 0.91862 0.92480 0.92837 0.93608 0.93775 + Alpha virt. eigenvalues -- 0.94204 0.94287 0.94490 0.94736 0.94979 + Alpha virt. eigenvalues -- 0.95407 0.95705 0.96420 0.96537 0.96803 + Alpha virt. eigenvalues -- 0.97198 0.97507 0.98099 0.98237 0.98919 + Alpha virt. eigenvalues -- 0.99296 1.00235 1.00303 1.00956 1.01151 + Alpha virt. eigenvalues -- 1.01348 1.01588 1.01805 1.02516 1.02876 + Alpha virt. eigenvalues -- 1.03146 1.04171 1.04467 1.04931 1.05610 + Alpha virt. eigenvalues -- 1.06169 1.06262 1.06838 1.07582 1.07661 + Alpha virt. eigenvalues -- 1.08051 1.08428 1.08649 1.09046 1.09303 + Alpha virt. eigenvalues -- 1.09676 1.10082 1.10618 1.10754 1.11048 + Alpha virt. eigenvalues -- 1.11281 1.11936 1.12570 1.13158 1.13710 + Alpha virt. eigenvalues -- 1.14003 1.14539 1.14791 1.15505 1.16093 + Alpha virt. eigenvalues -- 1.16271 1.16719 1.16908 1.17604 1.17818 + Alpha virt. eigenvalues -- 1.18315 1.18503 1.19378 1.19736 1.19817 + Alpha virt. eigenvalues -- 1.19881 1.20224 1.20504 1.21062 1.21407 + Alpha virt. eigenvalues -- 1.21610 1.21705 1.22309 1.22377 1.22601 + Alpha virt. eigenvalues -- 1.23162 1.23439 1.23642 1.24083 1.24200 + Alpha virt. eigenvalues -- 1.25143 1.25343 1.26113 1.26287 1.26688 + Alpha virt. eigenvalues -- 1.27113 1.27293 1.27373 1.27712 1.27977 + Alpha virt. eigenvalues -- 1.28081 1.28544 1.28757 1.29129 1.29253 + Alpha virt. eigenvalues -- 1.29493 1.29828 1.30396 1.31378 1.31514 + Alpha virt. eigenvalues -- 1.31951 1.32426 1.32628 1.33118 1.33614 + Alpha virt. eigenvalues -- 1.34065 1.34647 1.35375 1.36024 1.36780 + Alpha virt. eigenvalues -- 1.37369 1.37774 1.38101 1.38546 1.39097 + Alpha virt. eigenvalues -- 1.39494 1.40260 1.40780 1.41318 1.41995 + Alpha virt. eigenvalues -- 1.42763 1.43708 1.44444 1.44740 1.44798 + Alpha virt. eigenvalues -- 1.45302 1.45731 1.46352 1.47359 1.48035 + Alpha virt. eigenvalues -- 1.48757 1.48847 1.49371 1.49737 1.49861 + Alpha virt. eigenvalues -- 1.50162 1.50226 1.50345 1.50543 1.50800 + Alpha virt. eigenvalues -- 1.50979 1.51151 1.51490 1.51777 1.52295 + Alpha virt. eigenvalues -- 1.52594 1.52789 1.53209 1.53525 1.53720 + Alpha virt. eigenvalues -- 1.53854 1.53998 1.54164 1.54354 1.54606 + Alpha virt. eigenvalues -- 1.54772 1.55256 1.55471 1.55623 1.56319 + Alpha virt. eigenvalues -- 1.56562 1.57036 1.57579 1.58471 1.58725 + Alpha virt. eigenvalues -- 1.59575 1.60064 1.60569 1.60879 1.61290 + Alpha virt. eigenvalues -- 1.61827 1.61999 1.62566 1.63667 1.63885 + Alpha virt. eigenvalues -- 1.63974 1.64543 1.64779 1.65370 1.65776 + Alpha virt. eigenvalues -- 1.65851 1.66749 1.66921 1.67038 1.67222 + Alpha virt. eigenvalues -- 1.67601 1.68146 1.68390 1.68748 1.68960 + Alpha virt. eigenvalues -- 1.69042 1.69307 1.69415 1.69646 1.70032 + Alpha virt. eigenvalues -- 1.70287 1.70527 1.70805 1.70937 1.70986 + Alpha virt. eigenvalues -- 1.71345 1.71494 1.71651 1.71889 1.71934 + Alpha virt. eigenvalues -- 1.72383 1.72474 1.72914 1.73046 1.73486 + Alpha virt. eigenvalues -- 1.73670 1.73724 1.73836 1.74139 1.74243 + Alpha virt. eigenvalues -- 1.74414 1.74687 1.74921 1.75181 1.75360 + Alpha virt. eigenvalues -- 1.75530 1.75644 1.76367 1.76451 1.76615 + Alpha virt. eigenvalues -- 1.76937 1.77103 1.77378 1.77591 1.77979 + Alpha virt. eigenvalues -- 1.78246 1.78420 1.78557 1.78943 1.79138 + Alpha virt. eigenvalues -- 1.79332 1.79531 1.79715 1.79846 1.80089 + Alpha virt. eigenvalues -- 1.80339 1.80505 1.80676 1.80842 1.80974 + Alpha virt. eigenvalues -- 1.81221 1.81312 1.81576 1.81666 1.81915 + Alpha virt. eigenvalues -- 1.82144 1.82215 1.82394 1.82579 1.82758 + Alpha virt. eigenvalues -- 1.83077 1.83314 1.83562 1.83672 1.83943 + Alpha virt. eigenvalues -- 1.83985 1.84541 1.84560 1.85337 1.85485 + Alpha virt. eigenvalues -- 1.85970 1.86633 1.86759 1.87312 1.87533 + Alpha virt. eigenvalues -- 1.87650 1.88307 1.88502 1.88652 1.88921 + Alpha virt. eigenvalues -- 1.89310 1.89721 1.89834 1.90112 1.90514 + Alpha virt. eigenvalues -- 1.90919 1.91350 1.91940 1.92054 1.92319 + Alpha virt. eigenvalues -- 1.92639 1.92734 1.93061 1.93387 1.93587 + Alpha virt. eigenvalues -- 1.93708 1.94081 1.94309 1.94555 1.94775 + Alpha virt. eigenvalues -- 1.94972 1.95056 1.95118 1.95347 1.95399 + Alpha virt. eigenvalues -- 1.95555 1.95727 1.95830 1.96219 1.96266 + Alpha virt. eigenvalues -- 1.96546 1.96752 1.97098 1.97484 1.97673 + Alpha virt. eigenvalues -- 1.97908 1.98402 1.98830 1.98862 1.99004 + Alpha virt. eigenvalues -- 1.99174 1.99551 2.00191 2.00357 2.00713 + Alpha virt. eigenvalues -- 2.01489 2.01581 2.01976 2.02377 2.02843 + Alpha virt. eigenvalues -- 2.02967 2.03157 2.03738 2.04499 2.05362 + Alpha virt. eigenvalues -- 2.06085 2.06390 2.07305 2.07794 2.07961 + Alpha virt. eigenvalues -- 2.08238 2.08441 2.08809 2.09546 2.10212 + Alpha virt. eigenvalues -- 2.10866 2.11276 2.11410 2.12180 2.12526 + Alpha virt. eigenvalues -- 2.13098 2.13279 2.13473 2.13761 2.14352 + Alpha virt. eigenvalues -- 2.14662 2.15163 2.15971 2.16507 2.16994 + Alpha virt. eigenvalues -- 2.17495 2.17740 2.18369 2.18395 2.19058 + Alpha virt. eigenvalues -- 2.19408 2.19622 2.20121 2.20363 2.20891 + Alpha virt. eigenvalues -- 2.20974 2.21051 2.21349 2.21442 2.21787 + Alpha virt. eigenvalues -- 2.22178 2.22389 2.22425 2.22604 2.22858 + Alpha virt. eigenvalues -- 2.23121 2.23488 2.23790 2.24093 2.24556 + Alpha virt. eigenvalues -- 2.24839 2.25375 2.26286 2.26655 2.26689 + Alpha virt. eigenvalues -- 2.27146 2.27390 2.27686 2.28032 2.28460 + Alpha virt. eigenvalues -- 2.28746 2.28778 2.29029 2.29205 2.29358 + Alpha virt. eigenvalues -- 2.29618 2.30195 2.30790 2.30940 2.31264 + Alpha virt. eigenvalues -- 2.31555 2.31827 2.31997 2.32252 2.32317 + Alpha virt. eigenvalues -- 2.32837 2.33142 2.33245 2.33791 2.34105 + Alpha virt. eigenvalues -- 2.34215 2.34498 2.34882 2.35541 2.37027 + Alpha virt. eigenvalues -- 2.37257 2.38028 2.38519 2.38816 2.39298 + Alpha virt. eigenvalues -- 2.39863 2.40583 2.40812 2.41073 2.41593 + Alpha virt. eigenvalues -- 2.41820 2.42310 2.42622 2.42856 2.43102 + Alpha virt. eigenvalues -- 2.43227 2.43925 2.44243 2.44418 2.44605 + Alpha virt. eigenvalues -- 2.45040 2.45284 2.45417 2.45877 2.46301 + Alpha virt. eigenvalues -- 2.46391 2.47417 2.47580 2.48253 2.48446 + Alpha virt. eigenvalues -- 2.48777 2.49426 2.49958 2.50991 2.51572 + Alpha virt. eigenvalues -- 2.52807 2.53019 2.54159 2.56458 2.57228 + Alpha virt. eigenvalues -- 2.58055 2.58481 2.58543 2.59223 2.59326 + Alpha virt. eigenvalues -- 2.59460 2.59653 2.59831 2.60037 2.60365 + Alpha virt. eigenvalues -- 2.60640 2.61545 2.61995 2.62288 2.62706 + Alpha virt. eigenvalues -- 2.63298 2.63383 2.63429 2.63735 2.63949 + Alpha virt. eigenvalues -- 2.64373 2.64429 2.64612 2.65043 2.65579 + Alpha virt. eigenvalues -- 2.65913 2.66682 2.68070 2.68232 2.68560 + Alpha virt. eigenvalues -- 2.69007 2.69516 2.69638 2.69896 2.70101 + Alpha virt. eigenvalues -- 2.70366 2.70940 2.71089 2.71522 2.71939 + Alpha virt. eigenvalues -- 2.72164 2.72522 2.72706 2.73173 2.73444 + Alpha virt. eigenvalues -- 2.73505 2.73699 2.74291 2.74639 2.75188 + Alpha virt. eigenvalues -- 2.75287 2.75538 2.76164 2.76939 2.77725 + Alpha virt. eigenvalues -- 2.78562 2.79659 2.79723 2.79810 2.80003 + Alpha virt. eigenvalues -- 2.80311 2.80669 2.80754 2.81921 2.82655 + Alpha virt. eigenvalues -- 2.83146 2.83606 2.83867 2.84671 2.85050 + Alpha virt. eigenvalues -- 2.85513 2.86128 2.86297 2.87411 2.87627 + Alpha virt. eigenvalues -- 2.88406 2.88646 2.88742 2.88930 2.89131 + Alpha virt. eigenvalues -- 2.89890 2.90051 2.90231 2.90345 2.90379 + Alpha virt. eigenvalues -- 2.90795 2.91103 2.91416 2.91617 2.91870 + Alpha virt. eigenvalues -- 2.92022 2.92366 2.92842 2.92898 2.93201 + Alpha virt. eigenvalues -- 2.93469 2.93606 2.93968 2.94107 2.94548 + Alpha virt. eigenvalues -- 2.94977 2.95487 2.99658 3.00226 3.00354 + Alpha virt. eigenvalues -- 3.01125 3.01681 3.02065 3.02304 3.02495 + Alpha virt. eigenvalues -- 3.03159 3.03329 3.03988 3.05765 3.06182 + Alpha virt. eigenvalues -- 3.06501 3.07071 3.07181 3.07327 3.08210 + Alpha virt. eigenvalues -- 3.08349 3.08746 3.09088 3.10251 3.12039 + Alpha virt. eigenvalues -- 3.13362 3.14959 3.15606 3.16021 3.17402 + Alpha virt. eigenvalues -- 3.17701 3.28490 3.29985 3.30565 3.31291 + Alpha virt. eigenvalues -- 3.31957 3.32156 3.39966 3.41750 3.42137 + Alpha virt. eigenvalues -- 3.43063 3.45568 3.45911 3.48749 3.49482 + Alpha virt. eigenvalues -- 3.50677 3.51215 3.53447 3.55472 3.55784 + Alpha virt. eigenvalues -- 3.56114 3.56206 3.66226 3.66815 3.67727 + Alpha virt. eigenvalues -- 3.67928 3.69295 5.64013 5.64366 5.64390 + Alpha virt. eigenvalues -- 5.64945 5.68162 5.68721 5.69593 + Condensed to atoms (all electrons): + Mulliken charges: + 1 + 1 Ni 0.276477 + 2 P 0.353742 + 3 O -0.346983 + 4 O -0.356982 + 5 O -0.344791 + 6 O -0.425773 + 7 O -0.424302 + 8 C 0.197924 + 9 C 0.264603 + 10 C -0.229514 + 11 C -0.132391 + 12 C -0.077025 + 13 C -0.140869 + 14 C 0.144530 + 15 H 0.065156 + 16 H 0.076136 + 17 H 0.067743 + 18 C 0.114456 + 19 H 0.062154 + 20 H 0.044975 + 21 H 0.060890 + 22 C -0.115866 + 23 H 0.010281 + 24 C -0.076021 + 25 H -0.030677 + 26 C 0.074643 + 27 C 0.116266 + 28 H 0.068849 + 29 H 0.059352 + 30 H 0.049948 + 31 C 0.110859 + 32 H 0.057129 + 33 H 0.066840 + 34 H 0.055631 + 35 C 0.152466 + 36 C -0.096159 + 37 H 0.010988 + 38 C -0.038828 + 39 H 0.035076 + 40 C -0.081346 + 41 H -0.047844 + 42 C -0.028813 + 43 H 0.031879 + 44 C -0.103977 + 45 H 0.012312 + 46 C 0.172839 + 47 C 0.218742 + 48 C -0.084433 + 49 H 0.013793 + 50 C -0.074385 + 51 C -0.023872 + 52 C 0.032457 + 53 C -0.039552 + 54 C 0.086279 + 55 N -0.195233 + 56 H 0.056094 + 57 H 0.042644 + 58 H 0.050936 + 59 H 0.065346 + 60 C -0.220228 + 61 H 0.011688 + 62 H 0.028446 + 63 Si 0.303295 + 64 C -0.265436 + 65 H 0.055776 + 66 H 0.058227 + 67 H 0.044596 + 68 C -0.273405 + 69 H 0.061893 + 70 H 0.055501 + 71 H 0.055104 + 72 C -0.237136 + 73 H 0.048045 + 74 H 0.041296 + 75 H 0.053438 + 76 C -0.277554 + 77 C 0.023521 + 78 H 0.029279 + 79 H 0.024669 + 80 H 0.027694 + 81 C 0.001781 + 82 H 0.027905 + 83 H 0.021492 + 84 H 0.027433 + 85 C -0.006888 + 86 H 0.037982 + 87 H 0.027117 + 88 H 0.028130 + 89 P 0.435519 + 90 C -0.066050 + 91 C 0.090180 + 92 C 0.144124 + 93 C -0.038905 + 94 C -0.092717 + 95 C -0.050946 + 96 H -0.000262 + 97 H 0.008888 + 98 H 0.027469 + 99 C -0.190978 + 100 C 0.158078 + 101 C 0.181843 + 102 C -0.114170 + 103 C -0.094618 + 104 C -0.034489 + 105 H 0.007228 + 106 H 0.006092 + 107 H 0.031370 + 108 O -0.335706 + 109 O -0.344281 + 110 O -0.356669 + 111 O -0.380939 + 112 C 0.117439 + 113 H 0.052682 + 114 H 0.065967 + 115 H 0.047694 + 116 C 0.115474 + 117 H 0.056175 + 118 H 0.046326 + 119 H 0.055178 + 120 C 0.116597 + 121 H 0.060630 + 122 H 0.055942 + 123 H 0.041574 + 124 C 0.169432 + 125 H 0.028116 + 126 H 0.036327 + 127 H 0.035678 + 128 C 0.012670 + 129 H 0.082138 + 130 H 0.079660 + 131 H 0.055777 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 Ni 0.276477 + 2 P 0.353742 + 3 O -0.346983 + 4 O -0.356982 + 5 O -0.344791 + 6 O -0.425773 + 7 O -0.424302 + 8 C 0.197924 + 9 C 0.264603 + 10 C -0.229514 + 11 C -0.132391 + 12 C -0.077025 + 13 C -0.140869 + 14 C 0.353566 + 18 C 0.282475 + 22 C -0.105585 + 24 C -0.106698 + 26 C 0.074643 + 27 C 0.294415 + 31 C 0.290460 + 35 C 0.152466 + 36 C -0.085171 + 38 C -0.003752 + 40 C -0.129190 + 42 C 0.003066 + 44 C -0.091665 + 46 C 0.172839 + 47 C 0.218742 + 48 C -0.070640 + 50 C -0.074385 + 51 C 0.018772 + 52 C 0.088551 + 53 C 0.011385 + 54 C 0.151625 + 55 N -0.195233 + 60 C -0.180093 + 63 Si 0.303295 + 64 C -0.106836 + 68 C -0.100907 + 72 C -0.094358 + 76 C -0.277554 + 77 C 0.105162 + 81 C 0.078611 + 85 C 0.086340 + 89 P 0.435519 + 90 C -0.066050 + 91 C 0.090180 + 92 C 0.144124 + 93 C -0.039167 + 94 C -0.083829 + 95 C -0.023477 + 99 C -0.190978 + 100 C 0.158078 + 101 C 0.181843 + 102 C -0.106942 + 103 C -0.088525 + 104 C -0.003118 + 108 O -0.335706 + 109 O -0.344281 + 110 O -0.356669 + 111 O -0.380939 + 112 C 0.283783 + 116 C 0.273153 + 120 C 0.274743 + 124 C 0.269552 + 128 C 0.230245 + Electronic spatial extent (au): = 47060.0233 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 2.3402 Y= -1.6937 Z= 7.3507 Tot= 7.8980 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -355.5560 YY= -359.9789 ZZ= -379.0852 + XY= -0.0402 XZ= 23.7659 YZ= 0.2890 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 9.3173 YY= 4.8945 ZZ= -14.2118 + XY= -0.0402 XZ= 23.7659 YZ= 0.2890 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -145.3787 YYY= -216.6415 ZZZ= 50.3558 XYY= 170.5778 + XXY= -70.7911 XXZ= 96.9150 XZZ= -52.5468 YZZ= 28.2518 + YYZ= 64.6582 XYZ= -37.2805 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -30536.3004 YYYY= -15942.9967 ZZZZ= -11338.4008 XXXY= 436.1508 + XXXZ= 984.1979 YYYX= -266.1872 YYYZ= 103.0881 ZZZX= 569.0799 + ZZZY= 94.3885 XXYY= -7498.5022 XXZZ= -6996.0660 YYZZ= -4616.9757 + XXYZ= 51.7467 YYXZ= 200.9086 ZZXY= 354.7863 + N-N= 1.393490318348D+04 E-N=-4.018425227945D+04 KE= 5.193311564616D+03 + Exact polarizability: 972.758 54.526 969.662 62.478 -29.013 927.831 + Approx polarizability:1036.577 69.0021089.922 76.482 -17.6501066.537 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 181503 NPrTT= 665238 LenC2= 136694 LenP2D= 304103. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Number of processors reduced to 57 by ecpmxn. + D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + 127 atoms frozen in the vibrational analysis. + Diagonal vibrational polarizability: + 0.5923140 2.1577285 1.2315129 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 187.8780 217.3469 343.0415 + Red. masses -- 1.7722 1.2404 2.3389 + Frc consts -- 0.0369 0.0345 0.1622 + IR Inten -- 1.4026 1.6884 2.0829 + Atom AN X Y Z X Y Z X Y Z + 128 6 -0.14 0.01 0.22 -0.07 0.06 0.11 -0.00 0.34 -0.06 + 129 1 0.07 0.22 0.06 -0.19 -0.15 0.59 0.27 0.58 -0.08 + 130 1 -0.30 -0.43 0.21 -0.27 0.61 0.07 0.05 0.29 -0.05 + 131 1 -0.31 0.20 0.64 0.16 -0.16 -0.25 -0.34 0.50 -0.09 + 4 5 6 + A A A + Frequencies -- 749.0786 936.8521 994.4925 + Red. masses -- 3.1481 1.2602 1.2927 + Frc consts -- 1.0408 0.6517 0.7533 + IR Inten -- 3.1599 6.3642 13.0177 + Atom AN X Y Z X Y Z X Y Z + 128 6 0.37 0.04 0.24 -0.09 0.02 0.12 0.01 0.16 -0.02 + 129 1 0.44 0.09 0.24 -0.28 -0.01 -0.46 -0.54 -0.30 -0.13 + 130 1 0.50 0.06 0.27 0.69 0.06 0.23 -0.08 -0.33 -0.02 + 131 1 0.41 0.03 0.22 -0.08 -0.12 -0.36 0.61 -0.04 0.30 + 7 8 9 + A A A + Frequencies -- 1349.9808 1390.8403 1405.2555 + Red. masses -- 1.2429 1.0361 1.0491 + Frc consts -- 1.3346 1.1809 1.2206 + IR Inten -- 9.9498 11.6114 29.0202 + Atom AN X Y Z X Y Z X Y Z + 128 6 -0.12 -0.01 -0.09 0.02 -0.04 -0.03 -0.05 -0.03 0.01 + 129 1 0.23 0.15 0.54 -0.27 -0.25 -0.16 0.29 0.39 -0.48 + 130 1 0.63 -0.06 0.05 0.17 0.59 -0.01 -0.20 0.37 -0.03 + 131 1 0.28 -0.07 0.34 -0.23 0.27 0.59 0.51 -0.24 0.17 + 10 11 12 + A A A + Frequencies -- 3027.9618 3121.6114 3151.9283 + Red. masses -- 1.0397 1.1008 1.1059 + Frc consts -- 5.6166 6.3199 6.4732 + IR Inten -- 12.2083 10.6791 1.4329 + Atom AN X Y Z X Y Z X Y Z + 128 6 -0.04 -0.01 -0.04 0.05 0.02 -0.08 0.02 -0.09 -0.01 + 129 1 0.34 -0.39 -0.10 -0.22 0.26 0.05 -0.51 0.57 0.14 + 130 1 -0.12 0.01 0.65 -0.12 0.02 0.72 -0.02 -0.01 0.11 + 131 1 0.22 0.47 -0.14 -0.24 -0.51 0.14 0.25 0.53 -0.16 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 28 and mass 57.93535 + Atom 2 has atomic number 15 and mass 30.97376 + Atom 3 has atomic number 8 and mass 15.99491 + Atom 4 has atomic number 8 and mass 15.99491 + Atom 5 has atomic number 8 and mass 15.99491 + Atom 6 has atomic number 8 and mass 15.99491 + Atom 7 has atomic number 8 and mass 15.99491 + Atom 8 has atomic number 6 and mass 12.00000 + Atom 9 has atomic number 6 and mass 12.00000 + Atom 10 has atomic number 6 and mass 12.00000 + Atom 11 has atomic number 6 and mass 12.00000 + Atom 12 has atomic number 6 and mass 12.00000 + Atom 13 has atomic number 6 and mass 12.00000 + Atom 14 has atomic number 6 and mass 12.00000 + Atom 15 has atomic number 1 and mass 1.00783 + Atom 16 has atomic number 1 and mass 1.00783 + Atom 17 has atomic number 1 and mass 1.00783 + Atom 18 has atomic number 6 and mass 12.00000 + Atom 19 has atomic number 1 and mass 1.00783 + Atom 20 has atomic number 1 and mass 1.00783 + Atom 21 has atomic number 1 and mass 1.00783 + Atom 22 has atomic number 6 and mass 12.00000 + Atom 23 has atomic number 1 and mass 1.00783 + Atom 24 has atomic number 6 and mass 12.00000 + Atom 25 has atomic number 1 and mass 1.00783 + Atom 26 has atomic number 6 and mass 12.00000 + Atom 27 has atomic number 6 and mass 12.00000 + Atom 28 has atomic number 1 and mass 1.00783 + Atom 29 has atomic number 1 and mass 1.00783 + Atom 30 has atomic number 1 and mass 1.00783 + Atom 31 has atomic number 6 and mass 12.00000 + Atom 32 has atomic number 1 and mass 1.00783 + Atom 33 has atomic number 1 and mass 1.00783 + Atom 34 has atomic number 1 and mass 1.00783 + Atom 35 has atomic number 6 and mass 12.00000 + Atom 36 has atomic number 6 and mass 12.00000 + Atom 37 has atomic number 1 and mass 1.00783 + Atom 38 has atomic number 6 and mass 12.00000 + Atom 39 has atomic number 1 and mass 1.00783 + Atom 40 has atomic number 6 and mass 12.00000 + Atom 41 has atomic number 1 and mass 1.00783 + Atom 42 has atomic number 6 and mass 12.00000 + Atom 43 has atomic number 1 and mass 1.00783 + Atom 44 has atomic number 6 and mass 12.00000 + Atom 45 has atomic number 1 and mass 1.00783 + Atom 46 has atomic number 6 and mass 12.00000 + Atom 47 has atomic number 6 and mass 12.00000 + Atom 48 has atomic number 6 and mass 12.00000 + Atom 49 has atomic number 1 and mass 1.00783 + Atom 50 has atomic number 6 and mass 12.00000 + Atom 51 has atomic number 6 and mass 12.00000 + Atom 52 has atomic number 6 and mass 12.00000 + Atom 53 has atomic number 6 and mass 12.00000 + Atom 54 has atomic number 6 and mass 12.00000 + Atom 55 has atomic number 7 and mass 14.00307 + Atom 56 has atomic number 1 and mass 1.00783 + Atom 57 has atomic number 1 and mass 1.00783 + Atom 58 has atomic number 1 and mass 1.00783 + Atom 59 has atomic number 1 and mass 1.00783 + Atom 60 has atomic number 6 and mass 12.00000 + Atom 61 has atomic number 1 and mass 1.00783 + Atom 62 has atomic number 1 and mass 1.00783 + Atom 63 has atomic number 14 and mass 27.97693 + Atom 64 has atomic number 6 and mass 12.00000 + Atom 65 has atomic number 1 and mass 1.00783 + Atom 66 has atomic number 1 and mass 1.00783 + Atom 67 has atomic number 1 and mass 1.00783 + Atom 68 has atomic number 6 and mass 12.00000 + Atom 69 has atomic number 1 and mass 1.00783 + Atom 70 has atomic number 1 and mass 1.00783 + Atom 71 has atomic number 1 and mass 1.00783 + Atom 72 has atomic number 6 and mass 12.00000 + Atom 73 has atomic number 1 and mass 1.00783 + Atom 74 has atomic number 1 and mass 1.00783 + Atom 75 has atomic number 1 and mass 1.00783 + Atom 76 has atomic number 6 and mass 12.00000 + Atom 77 has atomic number 6 and mass 12.00000 + Atom 78 has atomic number 1 and mass 1.00783 + Atom 79 has atomic number 1 and mass 1.00783 + Atom 80 has atomic number 1 and mass 1.00783 + Atom 81 has atomic number 6 and mass 12.00000 + Atom 82 has atomic number 1 and mass 1.00783 + Atom 83 has atomic number 1 and mass 1.00783 + Atom 84 has atomic number 1 and mass 1.00783 + Atom 85 has atomic number 6 and mass 12.00000 + Atom 86 has atomic number 1 and mass 1.00783 + Atom 87 has atomic number 1 and mass 1.00783 + Atom 88 has atomic number 1 and mass 1.00783 + Atom 89 has atomic number 15 and mass 30.97376 + Atom 90 has atomic number 6 and mass 12.00000 + Atom 91 has atomic number 6 and mass 12.00000 + Atom 92 has atomic number 6 and mass 12.00000 + Atom 93 has atomic number 6 and mass 12.00000 + Atom 94 has atomic number 6 and mass 12.00000 + Atom 95 has atomic number 6 and mass 12.00000 + Atom 96 has atomic number 1 and mass 1.00783 + Atom 97 has atomic number 1 and mass 1.00783 + Atom 98 has atomic number 1 and mass 1.00783 + Atom 99 has atomic number 6 and mass 12.00000 + Atom 100 has atomic number 6 and mass 12.00000 + Atom 101 has atomic number 6 and mass 12.00000 + Atom 102 has atomic number 6 and mass 12.00000 + Atom 103 has atomic number 6 and mass 12.00000 + Atom 104 has atomic number 6 and mass 12.00000 + Atom 105 has atomic number 1 and mass 1.00783 + Atom 106 has atomic number 1 and mass 1.00783 + Atom 107 has atomic number 1 and mass 1.00783 + Atom 108 has atomic number 8 and mass 15.99491 + Atom 109 has atomic number 8 and mass 15.99491 + Atom 110 has atomic number 8 and mass 15.99491 + Atom 111 has atomic number 8 and mass 15.99491 + Atom 112 has atomic number 6 and mass 12.00000 + Atom 113 has atomic number 1 and mass 1.00783 + Atom 114 has atomic number 1 and mass 1.00783 + Atom 115 has atomic number 1 and mass 1.00783 + Atom 116 has atomic number 6 and mass 12.00000 + Atom 117 has atomic number 1 and mass 1.00783 + Atom 118 has atomic number 1 and mass 1.00783 + Atom 119 has atomic number 1 and mass 1.00783 + Atom 120 has atomic number 6 and mass 12.00000 + Atom 121 has atomic number 1 and mass 1.00783 + Atom 122 has atomic number 1 and mass 1.00783 + Atom 123 has atomic number 1 and mass 1.00783 + Atom 124 has atomic number 6 and mass 12.00000 + Atom 125 has atomic number 1 and mass 1.00783 + Atom 126 has atomic number 1 and mass 1.00783 + Atom 127 has atomic number 1 and mass 1.00783 + Atom 128 has atomic number 6 and mass 12.00000 + Atom 129 has atomic number 1 and mass 1.00783 + Atom 130 has atomic number 1 and mass 1.00783 + Atom 131 has atomic number 1 and mass 1.00783 + Molecular mass: 995.32574 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- ****************************** + X 0.99997 -0.00645 -0.00426 + Y 0.00651 0.99988 0.01431 + Z 0.00416 -0.01433 0.99989 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.00226 0.00141 0.00126 + Rotational constants (GHZ): 0.04715 0.02948 0.02633 + Zero-point vibrational energy 100942.5 (Joules/Mol) + 24.12584 (Kcal/Mol) + Warning -- explicit consideration of 3 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 270.31 312.71 493.56 1077.76 1347.92 + (Kelvin) 1430.85 1942.32 2001.11 2021.85 4356.56 + 4491.30 4534.92 + + Zero-point correction= 0.038447 (Hartree/Particle) + Thermal correction to Energy= 0.042966 + Thermal correction to Enthalpy= 0.043910 + Thermal correction to Gibbs Free Energy= -0.000195 + Sum of electronic and zero-point Energies= -5228.468773 + Sum of electronic and thermal Energies= -5228.464254 + Sum of electronic and thermal Enthalpies= -5228.463310 + Sum of electronic and thermal Free Energies= -5228.507415 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 26.961 13.134 92.827 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 46.568 + Rotational 0.889 2.981 40.304 + Vibrational 25.184 7.173 5.955 + Vibration 1 0.633 1.856 2.249 + Vibration 2 0.646 1.815 1.981 + Vibration 3 0.722 1.589 1.198 + Q Log10(Q) Ln(Q) + Total Bot 0.122946D+01 0.089716 0.206578 + Total V=0 0.594398D+18 17.774077 40.926325 + Vib (Bot) 0.694287D-17 -17.158461 -39.508816 + Vib (Bot) 1 0.106608D+01 0.027791 0.063992 + Vib (Bot) 2 0.911089D+00 -0.040439 -0.093115 + Vib (Bot) 3 0.540246D+00 -0.267409 -0.615731 + Vib (V=0) 0.335661D+01 0.525901 1.210931 + Vib (V=0) 1 0.167751D+01 0.224666 0.517312 + Vib (V=0) 2 0.153927D+01 0.187315 0.431308 + Vib (V=0) 3 0.123612D+01 0.092059 0.211974 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.123425D+10 9.091402 20.933726 + Rotational 0.143475D+09 8.156775 18.781668 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 28 0.000000000 -0.000000000 -0.000000000 + 2 15 0.000000000 -0.000000000 -0.000000000 + 3 8 0.000000000 -0.000000000 -0.000000000 + 4 8 0.000000000 -0.000000000 -0.000000000 + 5 8 0.000000000 -0.000000000 -0.000000000 + 6 8 0.000000000 -0.000000000 -0.000000000 + 7 8 0.000000000 -0.000000000 -0.000000000 + 8 6 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local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- 0.00315 0.03077 0.05152 0.05264 0.11368 + Eigenvalues --- 0.12944 0.14509 0.29806 0.32905 0.33935 + Eigenvalues --- 0.34152 0.353511000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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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 --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 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change in Energy=-1.863509D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! X1 R(1,-1) -1.7567 -DE/DX = 0.0 ! + ! Y1 R(1,-2) -1.7068 -DE/DX = 0.0 ! + ! Z1 R(1,-3) 0.3105 -DE/DX = 0.0 ! + ! X2 R(2,-1) -2.1185 -DE/DX = 0.0 ! + ! Y2 R(2,-2) 0.5683 -DE/DX = 0.0 ! + ! Z2 R(2,-3) -0.1254 -DE/DX = 0.0 ! + ! X3 R(3,-1) -2.1751 -DE/DX = 0.0 ! + ! Y3 R(3,-2) 1.994 -DE/DX = 0.0 ! + ! Z3 R(3,-3) 2.4243 -DE/DX = 0.0 ! + ! X4 R(4,-1) -4.6831 -DE/DX = 0.0 ! + ! Y4 R(4,-2) 1.3613 -DE/DX = 0.0 ! + ! Z4 R(4,-3) -1.437 -DE/DX = 0.0 ! + ! X5 R(5,-1) -2.372 -DE/DX = 0.0 ! + ! Y5 R(5,-2) 2.8738 -DE/DX = 0.0 ! + ! Z5 R(5,-3) -2.1804 -DE/DX = 0.0 ! + ! X6 R(6,-1) -1.5071 -DE/DX = 0.0 ! + ! Y6 R(6,-2) -1.7382 -DE/DX = 0.0 ! + ! Z6 R(6,-3) -1.7629 -DE/DX = 0.0 ! + ! X7 R(7,-1) 0.1849 -DE/DX = 0.0 ! + ! Y7 R(7,-2) -1.1393 -DE/DX = 0.0 ! + ! Z7 R(7,-3) 0.3793 -DE/DX = 0.0 ! + ! X8 R(8,-1) -4.4779 -DE/DX = 0.0 ! + ! Y8 R(8,-2) 2.1259 -DE/DX = 0.0 ! + ! Z8 R(8,-3) -0.3458 -DE/DX = 0.0 ! + ! X9 R(9,-1) 0.5003 -DE/DX = 0.0 ! + ! Y9 R(9,-2) 0.1078 -DE/DX = 0.0 ! + ! Z9 R(9,-3) 0.4115 -DE/DX = 0.0 ! + ! X10 R(10,-1) 1.8691 -DE/DX = 0.0 ! + ! Y10 R(10,-2) 0.5051 -DE/DX = 0.0 ! + ! Z10 R(10,-3) 0.5689 -DE/DX = 0.0 ! + ! X11 R(11,-1) -3.3128 -DE/DX = 0.0 ! + ! Y11 R(11,-2) 1.8478 -DE/DX = 0.0 ! + ! Z11 R(11,-3) 0.3916 -DE/DX = 0.0 ! + ! X12 R(12,-1) -1.9966 -DE/DX = 0.0 ! + ! Y12 R(12,-2) 0.5726 -DE/DX = 0.0 ! + ! Z12 R(12,-3) -1.9742 -DE/DX = 0.0 ! + ! X13 R(13,-1) -0.442 -DE/DX = 0.0 ! + ! Y13 R(13,-2) 1.1671 -DE/DX = 0.0 ! + ! Z13 R(13,-3) 0.2616 -DE/DX = 0.0 ! + ! X14 R(14,-1) -0.7122 -DE/DX = 0.0 ! + ! Y14 R(14,-2) -2.8268 -DE/DX = 0.0 ! + ! Z14 R(14,-3) -2.2116 -DE/DX = 0.0 ! + ! X15 R(15,-1) -1.2656 -DE/DX = 0.0 ! + ! Y15 R(15,-2) -3.4477 -DE/DX = 0.0 ! + ! Z15 R(15,-3) -2.9374 -DE/DX = 0.0 ! + ! X16 R(16,-1) -0.4691 -DE/DX = 0.0 ! + ! Y16 R(16,-2) -3.4325 -DE/DX = 0.0 ! + ! Z16 R(16,-3) -1.329 -DE/DX = 0.0 ! + ! X17 R(17,-1) 0.2258 -DE/DX = 0.0 ! + ! Y17 R(17,-2) -2.4609 -DE/DX = 0.0 ! + ! Z17 R(17,-3) -2.6547 -DE/DX = 0.0 ! + ! X18 R(18,-1) -5.5656 -DE/DX = 0.0 ! + ! Y18 R(18,-2) 1.8003 -DE/DX = 0.0 ! + ! Z18 R(18,-3) -2.4322 -DE/DX = 0.0 ! + ! X19 R(19,-1) -5.4176 -DE/DX = 0.0 ! + ! Y19 R(19,-2) 1.1482 -DE/DX = 0.0 ! + ! Z19 R(19,-3) -3.3058 -DE/DX = 0.0 ! + ! X20 R(20,-1) -5.3581 -DE/DX = 0.0 ! + ! Y20 R(20,-2) 2.8451 -DE/DX = 0.0 ! + ! Z20 R(20,-3) -2.7294 -DE/DX = 0.0 ! + ! X21 R(21,-1) -6.623 -DE/DX = 0.0 ! + ! Y21 R(21,-2) 1.7267 -DE/DX = 0.0 ! + ! Z21 R(21,-3) -2.1183 -DE/DX = 0.0 ! + ! X22 R(22,-1) -5.3663 -DE/DX = 0.0 ! + ! Y22 R(22,-2) 3.1274 -DE/DX = 0.0 ! + ! Z22 R(22,-3) 0.0602 -DE/DX = 0.0 ! + ! X23 R(23,-1) -6.2529 -DE/DX = 0.0 ! + ! Y23 R(23,-2) 3.3609 -DE/DX = 0.0 ! + ! Z23 R(23,-3) -0.5337 -DE/DX = 0.0 ! + ! X24 R(24,-1) 2.2111 -DE/DX = 0.0 ! + ! Y24 R(24,-2) 1.8464 -DE/DX = 0.0 ! + ! Z24 R(24,-3) 0.6418 -DE/DX = 0.0 ! + ! X25 R(25,-1) 3.2678 -DE/DX = 0.0 ! + ! Y25 R(25,-2) 2.1045 -DE/DX = 0.0 ! + ! Z25 R(25,-3) 0.777 -DE/DX = 0.0 ! + ! X26 R(26,-1) 1.2686 -DE/DX = 0.0 ! + ! Y26 R(26,-2) 2.889 -DE/DX = 0.0 ! + ! Z26 R(26,-3) 0.5289 -DE/DX = 0.0 ! + ! X27 R(27,-1) -1.6749 -DE/DX = 0.0 ! + ! Y27 R(27,-2) 2.7698 -DE/DX = 0.0 ! + ! Z27 R(27,-3) 3.4793 -DE/DX = 0.0 ! + ! X28 R(28,-1) -0.7669 -DE/DX = 0.0 ! + ! Y28 R(28,-2) 2.2659 -DE/DX = 0.0 ! + ! Z28 R(28,-3) 3.842 -DE/DX = 0.0 ! + ! X29 R(29,-1) -2.3906 -DE/DX = 0.0 ! + ! Y29 R(29,-2) 2.8515 -DE/DX = 0.0 ! + ! Z29 R(29,-3) 4.3178 -DE/DX = 0.0 ! + ! X30 R(30,-1) -1.4019 -DE/DX = 0.0 ! + ! Y30 R(30,-2) 3.7871 -DE/DX = 0.0 ! + ! Z30 R(30,-3) 3.141 -DE/DX = 0.0 ! + ! X31 R(31,-1) -2.4421 -DE/DX = 0.0 ! + ! Y31 R(31,-2) 4.0632 -DE/DX = 0.0 ! + ! Z31 R(31,-3) -2.9184 -DE/DX = 0.0 ! + ! X32 R(32,-1) -1.4704 -DE/DX = 0.0 ! + ! Y32 R(32,-2) 4.3207 -DE/DX = 0.0 ! + ! Z32 R(32,-3) -3.3788 -DE/DX = 0.0 ! + ! X33 R(33,-1) -2.7208 -DE/DX = 0.0 ! + ! Y33 R(33,-2) 4.8586 -DE/DX = 0.0 ! + ! Z33 R(33,-3) -2.2124 -DE/DX = 0.0 ! + ! X34 R(34,-1) -3.208 -DE/DX = 0.0 ! + ! Y34 R(34,-2) 4.0176 -DE/DX = 0.0 ! + ! Z34 R(34,-3) -3.7142 -DE/DX = 0.0 ! + ! X35 R(35,-1) -2.0913 -DE/DX = 0.0 ! + ! Y35 R(35,-2) 1.7131 -DE/DX = 0.0 ! + ! Z35 R(35,-3) -2.7991 -DE/DX = 0.0 ! + ! X36 R(36,-1) -1.8911 -DE/DX = 0.0 ! + ! Y36 R(36,-2) 1.6211 -DE/DX = 0.0 ! + ! Z36 R(36,-3) -4.1813 -DE/DX = 0.0 ! + ! X37 R(37,-1) -1.9717 -DE/DX = 0.0 ! + ! Y37 R(37,-2) 2.5041 -DE/DX = 0.0 ! + ! Z37 R(37,-3) -4.8186 -DE/DX = 0.0 ! + ! X38 R(38,-1) -1.5652 -DE/DX = 0.0 ! + ! Y38 R(38,-2) 0.3884 -DE/DX = 0.0 ! + ! Z38 R(38,-3) -4.7425 -DE/DX = 0.0 ! + ! X39 R(39,-1) -1.4057 -DE/DX = 0.0 ! + ! Y39 R(39,-2) 0.3157 -DE/DX = 0.0 ! + ! Z39 R(39,-3) -5.8225 -DE/DX = 0.0 ! + ! X40 R(40,-1) -0.0562 -DE/DX = 0.0 ! + ! Y40 R(40,-2) 2.5106 -DE/DX = 0.0 ! + ! Z40 R(40,-3) 0.3172 -DE/DX = 0.0 ! + ! X41 R(41,-1) -0.8332 -DE/DX = 0.0 ! + ! Y41 R(41,-2) 3.2717 -DE/DX = 0.0 ! + ! Z41 R(41,-3) 0.1871 -DE/DX = 0.0 ! + ! X42 R(42,-1) -5.1271 -DE/DX = 0.0 ! + ! Y42 R(42,-2) 3.8062 -DE/DX = 0.0 ! + ! Z42 R(42,-3) 1.2533 -DE/DX = 0.0 ! + ! X43 R(43,-1) -5.8194 -DE/DX = 0.0 ! + ! Y43 R(43,-2) 4.5908 -DE/DX = 0.0 ! + ! Z43 R(43,-3) 1.5732 -DE/DX = 0.0 ! + ! X44 R(44,-1) -4.0444 -DE/DX = 0.0 ! + ! Y44 R(44,-2) 3.477 -DE/DX = 0.0 ! + ! Z44 R(44,-3) 2.0625 -DE/DX = 0.0 ! + ! X45 R(45,-1) -3.8988 -DE/DX = 0.0 ! + ! Y45 R(45,-2) 3.9785 -DE/DX = 0.0 ! + ! Z45 R(45,-3) 3.022 -DE/DX = 0.0 ! + ! X46 R(46,-1) -3.1696 -DE/DX = 0.0 ! + ! Y46 R(46,-2) 2.4649 -DE/DX = 0.0 ! + ! Z46 R(46,-3) 1.6488 -DE/DX = 0.0 ! + ! X47 R(47,-1) -1.6398 -DE/DX = 0.0 ! + ! Y47 R(47,-2) -0.641 -DE/DX = 0.0 ! + ! Z47 R(47,-3) -2.5757 -DE/DX = 0.0 ! + ! X48 R(48,-1) -1.4282 -DE/DX = 0.0 ! + ! Y48 R(48,-2) -0.7469 -DE/DX = 0.0 ! + ! Z48 R(48,-3) -3.9556 -DE/DX = 0.0 ! + ! X49 R(49,-1) -1.1611 -DE/DX = 0.0 ! + ! Y49 R(49,-2) -1.7024 -DE/DX = 0.0 ! + ! Z49 R(49,-3) -4.4109 -DE/DX = 0.0 ! + ! X50 R(50,-1) -2.5154 -DE/DX = 0.0 ! + ! Y50 R(50,-2) -4.495 -DE/DX = 0.0 ! + ! Z50 R(50,-3) 0.5978 -DE/DX = 0.0 ! + ! X51 R(51,-1) -3.2203 -DE/DX = 0.0 ! + ! Y51 R(51,-2) -5.66 -DE/DX = 0.0 ! + ! Z51 R(51,-3) 0.3186 -DE/DX = 0.0 ! + ! X52 R(52,-1) -4.3535 -DE/DX = 0.0 ! + ! Y52 R(52,-2) -5.5812 -DE/DX = 0.0 ! + ! Z52 R(52,-3) -0.4851 -DE/DX = 0.0 ! + ! X53 R(53,-1) -4.7375 -DE/DX = 0.0 ! + ! Y53 R(53,-2) -4.3381 -DE/DX = 0.0 ! + ! Z53 R(53,-3) -0.9821 -DE/DX = 0.0 ! + ! X54 R(54,-1) -3.9725 -DE/DX = 0.0 ! + ! Y54 R(54,-2) -3.2242 -DE/DX = 0.0 ! + ! Z54 R(54,-3) -0.6614 -DE/DX = 0.0 ! + ! X55 R(55,-1) -2.8808 -DE/DX = 0.0 ! + ! Y55 R(55,-2) -3.2997 -DE/DX = 0.0 ! + ! Z55 R(55,-3) 0.115 -DE/DX = 0.0 ! + ! X56 R(56,-1) -4.9319 -DE/DX = 0.0 ! + ! Y56 R(56,-2) -6.4784 -DE/DX = 0.0 ! + ! Z56 R(56,-3) -0.7223 -DE/DX = 0.0 ! + ! X57 R(57,-1) -2.8774 -DE/DX = 0.0 ! + ! Y57 R(57,-2) -6.6122 -DE/DX = 0.0 ! + ! Z57 R(57,-3) 0.7294 -DE/DX = 0.0 ! + ! X58 R(58,-1) -5.6209 -DE/DX = 0.0 ! + ! Y58 R(58,-2) -4.2255 -DE/DX = 0.0 ! + ! Z58 R(58,-3) -1.6146 -DE/DX = 0.0 ! + ! X59 R(59,-1) -4.2326 -DE/DX = 0.0 ! + ! Y59 R(59,-2) -2.2276 -DE/DX = 0.0 ! + ! Z59 R(59,-3) -1.0391 -DE/DX = 0.0 ! + ! X60 R(60,-1) -1.9118 -DE/DX = 0.0 ! + ! Y60 R(60,-2) -1.6579 -DE/DX = 0.0 ! + ! Z60 R(60,-3) 2.21 -DE/DX = 0.0 ! + ! X61 R(61,-1) -1.3169 -DE/DX = 0.0 ! + ! Y61 R(61,-2) -2.5184 -DE/DX = 0.0 ! + ! Z61 R(61,-3) 2.5861 -DE/DX = 0.0 ! + ! X62 R(62,-1) -1.368 -DE/DX = 0.0 ! + ! Y62 R(62,-2) -0.7474 -DE/DX = 0.0 ! + ! Z62 R(62,-3) 2.53 -DE/DX = 0.0 ! + ! X63 R(63,-1) -3.5968 -DE/DX = 0.0 ! + ! Y63 R(63,-2) -1.6786 -DE/DX = 0.0 ! + ! Z63 R(63,-3) 3.0214 -DE/DX = 0.0 ! + ! X64 R(64,-1) -4.2622 -DE/DX = 0.0 ! + ! Y64 R(64,-2) -3.4345 -DE/DX = 0.0 ! + ! Z64 R(64,-3) 3.2538 -DE/DX = 0.0 ! + ! X65 R(65,-1) -3.4984 -DE/DX = 0.0 ! + ! Y65 R(65,-2) -4.1237 -DE/DX = 0.0 ! + ! Z65 R(65,-3) 3.6564 -DE/DX = 0.0 ! + ! X66 R(66,-1) -5.1047 -DE/DX = 0.0 ! + ! Y66 R(66,-2) -3.423 -DE/DX = 0.0 ! + ! Z66 R(66,-3) 3.9695 -DE/DX = 0.0 ! + ! X67 R(67,-1) -4.6451 -DE/DX = 0.0 ! + ! Y67 R(67,-2) -3.8668 -DE/DX = 0.0 ! + ! Z67 R(67,-3) 2.3128 -DE/DX = 0.0 ! + ! X68 R(68,-1) -3.4332 -DE/DX = 0.0 ! + ! Y68 R(68,-2) -0.9107 -DE/DX = 0.0 ! + ! Z68 R(68,-3) 4.742 -DE/DX = 0.0 ! + ! X69 R(69,-1) -2.6995 -DE/DX = 0.0 ! + ! Y69 R(69,-2) -1.455 -DE/DX = 0.0 ! + ! Z69 R(69,-3) 5.3627 -DE/DX = 0.0 ! + ! X70 R(70,-1) -3.085 -DE/DX = 0.0 ! + ! Y70 R(70,-2) 0.1352 -DE/DX = 0.0 ! + ! Z70 R(70,-3) 4.661 -DE/DX = 0.0 ! + ! X71 R(71,-1) -4.3958 -DE/DX = 0.0 ! + ! Y71 R(71,-2) -0.9046 -DE/DX = 0.0 ! + ! Z71 R(71,-3) 5.2845 -DE/DX = 0.0 ! + ! X72 R(72,-1) -4.9609 -DE/DX = 0.0 ! + ! Y72 R(72,-2) -0.7204 -DE/DX = 0.0 ! + ! Z72 R(72,-3) 2.1366 -DE/DX = 0.0 ! + ! X73 R(73,-1) -4.7926 -DE/DX = 0.0 ! + ! Y73 R(73,-2) 0.37 -DE/DX = 0.0 ! + ! Z73 R(73,-3) 2.1676 -DE/DX = 0.0 ! + ! X74 R(74,-1) -5.0734 -DE/DX = 0.0 ! + ! Y74 R(74,-2) -1.0132 -DE/DX = 0.0 ! + ! Z74 R(74,-3) 1.0777 -DE/DX = 0.0 ! + ! X75 R(75,-1) -5.9249 -DE/DX = 0.0 ! + ! Y75 R(75,-2) -0.918 -DE/DX = 0.0 ! + ! Z75 R(75,-3) 2.6408 -DE/DX = 0.0 ! + ! X76 R(76,-1) 1.7364 -DE/DX = 0.0 ! + ! Y76 R(76,-2) 4.3428 -DE/DX = 0.0 ! + ! Z76 R(76,-3) 0.5858 -DE/DX = 0.0 ! + ! X77 R(77,-1) 0.5791 -DE/DX = 0.0 ! + ! Y77 R(77,-2) 5.3224 -DE/DX = 0.0 ! + ! Z77 R(77,-3) 0.4177 -DE/DX = 0.0 ! + ! X78 R(78,-1) 0.0712 -DE/DX = 0.0 ! + ! Y78 R(78,-2) 5.198 -DE/DX = 0.0 ! + ! Z78 R(78,-3) -0.5544 -DE/DX = 0.0 ! + ! X79 R(79,-1) -0.1801 -DE/DX = 0.0 ! + ! Y79 R(79,-2) 5.2067 -DE/DX = 0.0 ! + ! Z79 R(79,-3) 1.2111 -DE/DX = 0.0 ! + ! X80 R(80,-1) 0.9513 -DE/DX = 0.0 ! + ! Y80 R(80,-2) 6.3605 -DE/DX = 0.0 ! + ! Z80 R(80,-3) 0.4657 -DE/DX = 0.0 ! + ! X81 R(81,-1) 2.7432 -DE/DX = 0.0 ! + ! Y81 R(81,-2) 4.6021 -DE/DX = 0.0 ! + ! Z81 R(81,-3) -0.5404 -DE/DX = 0.0 ! + ! X82 R(82,-1) 3.1075 -DE/DX = 0.0 ! + ! Y82 R(82,-2) 5.6452 -DE/DX = 0.0 ! + ! Z82 R(82,-3) -0.5135 -DE/DX = 0.0 ! + ! X83 R(83,-1) 3.6244 -DE/DX = 0.0 ! + ! Y83 R(83,-2) 3.941 -DE/DX = 0.0 ! + ! Z83 R(83,-3) -0.4686 -DE/DX = 0.0 ! + ! X84 R(84,-1) 2.2786 -DE/DX = 0.0 ! + ! Y84 R(84,-2) 4.4309 -DE/DX = 0.0 ! + ! Z84 R(84,-3) -1.528 -DE/DX = 0.0 ! + ! X85 R(85,-1) 2.4065 -DE/DX = 0.0 ! + ! Y85 R(85,-2) 4.6215 -DE/DX = 0.0 ! + ! Z85 R(85,-3) 1.934 -DE/DX = 0.0 ! + ! X86 R(86,-1) 3.2811 -DE/DX = 0.0 ! + ! Y86 R(86,-2) 3.9708 -DE/DX = 0.0 ! + ! Z86 R(86,-3) 2.1013 -DE/DX = 0.0 ! + ! X87 R(87,-1) 2.7556 -DE/DX = 0.0 ! + ! Y87 R(87,-2) 5.6684 -DE/DX = 0.0 ! + ! Z87 R(87,-3) 1.993 -DE/DX = 0.0 ! + ! X88 R(88,-1) 1.7016 -DE/DX = 0.0 ! + ! Y88 R(88,-2) 4.4511 -DE/DX = 0.0 ! + ! Z88 R(88,-3) 2.7669 -DE/DX = 0.0 ! + ! X89 R(89,-1) 3.041 -DE/DX = 0.0 ! + ! Y89 R(89,-2) -0.8893 -DE/DX = 0.0 ! + ! Z89 R(89,-3) 0.776 -DE/DX = 0.0 ! + ! X90 R(90,-1) 3.3717 -DE/DX = 0.0 ! + ! Y90 R(90,-2) -1.5532 -DE/DX = 0.0 ! + ! Z90 R(90,-3) -0.9349 -DE/DX = 0.0 ! + ! X91 R(91,-1) 2.6809 -DE/DX = 0.0 ! + ! Y91 R(91,-2) -1.2784 -DE/DX = 0.0 ! + ! Z91 R(91,-3) -2.1229 -DE/DX = 0.0 ! + ! X92 R(92,-1) 4.4596 -DE/DX = 0.0 ! + ! Y92 R(92,-2) -2.4507 -DE/DX = 0.0 ! + ! Z92 R(92,-3) -1.0183 -DE/DX = 0.0 ! + ! X93 R(93,-1) 3.0793 -DE/DX = 0.0 ! + ! Y93 R(93,-2) -1.8413 -DE/DX = 0.0 ! + ! Z93 R(93,-3) -3.3444 -DE/DX = 0.0 ! + ! X94 R(94,-1) 4.8868 -DE/DX = 0.0 ! + ! Y94 R(94,-2) -2.9862 -DE/DX = 0.0 ! + ! Z94 R(94,-3) -2.2356 -DE/DX = 0.0 ! + ! X95 R(95,-1) 4.1846 -DE/DX = 0.0 ! + ! Y95 R(95,-2) -2.6782 -DE/DX = 0.0 ! + ! Z95 R(95,-3) -3.4004 -DE/DX = 0.0 ! + ! X96 R(96,-1) 2.4999 -DE/DX = 0.0 ! + ! Y96 R(96,-2) -1.601 -DE/DX = 0.0 ! + ! Z96 R(96,-3) -4.2429 -DE/DX = 0.0 ! + ! X97 R(97,-1) 5.7476 -DE/DX = 0.0 ! + ! Y97 R(97,-2) -3.6588 -DE/DX = 0.0 ! + ! Z97 R(97,-3) -2.2726 -DE/DX = 0.0 ! + ! X98 R(98,-1) 4.501 -DE/DX = 0.0 ! + ! Y98 R(98,-2) -3.1092 -DE/DX = 0.0 ! + ! Z98 R(98,-3) -4.3552 -DE/DX = 0.0 ! + ! X99 R(99,-1) 4.6616 -DE/DX = 0.0 ! + ! Y99 R(99,-2) -0.0098 -DE/DX = 0.0 ! + ! Z99 R(99,-3) 1.0421 -DE/DX = 0.0 ! + ! X100 R(100,-1) 5.2819 -DE/DX = 0.0 ! + ! Y100 R(100,-2) -0.1649 -DE/DX = 0.0 ! + ! Z100 R(100,-3) 2.2996 -DE/DX = 0.0 ! + ! X101 R(101,-1) 5.373 -DE/DX = 0.0 ! + ! Y101 R(101,-2) 0.6876 -DE/DX = 0.0 ! + ! Z101 R(101,-3) 0.0454 -DE/DX = 0.0 ! + ! X102 R(102,-1) 6.5739 -DE/DX = 0.0 ! + ! Y102 R(102,-2) 0.3245 -DE/DX = 0.0 ! + ! Z102 R(102,-3) 2.5425 -DE/DX = 0.0 ! + ! X103 R(103,-1) 6.672 -DE/DX = 0.0 ! + ! Y103 R(103,-2) 1.1664 -DE/DX = 0.0 ! + ! Z103 R(103,-3) 0.2736 -DE/DX = 0.0 ! + ! X104 R(104,-1) 7.2545 -DE/DX = 0.0 ! + ! Y104 R(104,-2) 0.9772 -DE/DX = 0.0 ! + ! Z104 R(104,-3) 1.521 -DE/DX = 0.0 ! + ! X105 R(105,-1) 7.049 -DE/DX = 0.0 ! + ! Y105 R(105,-2) 0.1983 -DE/DX = 0.0 ! + ! Z105 R(105,-3) 3.5172 -DE/DX = 0.0 ! + ! X106 R(106,-1) 7.2165 -DE/DX = 0.0 ! + ! Y106 R(106,-2) 1.6996 -DE/DX = 0.0 ! + ! Z106 R(106,-3) -0.5087 -DE/DX = 0.0 ! + ! X107 R(107,-1) 8.2642 -DE/DX = 0.0 ! + ! Y107 R(107,-2) 1.3571 -DE/DX = 0.0 ! + ! Z107 R(107,-3) 1.706 -DE/DX = 0.0 ! + ! X108 R(108,-1) 4.5713 -DE/DX = 0.0 ! + ! Y108 R(108,-2) -0.8143 -DE/DX = 0.0 ! + ! Z108 R(108,-3) 3.2418 -DE/DX = 0.0 ! + ! X109 R(109,-1) 4.7454 -DE/DX = 0.0 ! + ! Y109 R(109,-2) 0.8838 -DE/DX = 0.0 ! + ! Z109 R(109,-3) -1.133 -DE/DX = 0.0 ! + ! X110 R(110,-1) 5.0702 -DE/DX = 0.0 ! + ! Y110 R(110,-2) -2.7419 -DE/DX = 0.0 ! + ! Z110 R(110,-3) 0.154 -DE/DX = 0.0 ! + ! X111 R(111,-1) 1.5854 -DE/DX = 0.0 ! + ! Y111 R(111,-2) -0.4707 -DE/DX = 0.0 ! + ! Z111 R(111,-3) -2.121 -DE/DX = 0.0 ! + ! X112 R(112,-1) 5.1414 -DE/DX = 0.0 ! + ! Y112 R(112,-2) -1.0608 -DE/DX = 0.0 ! + ! Z112 R(112,-3) 4.4962 -DE/DX = 0.0 ! + ! X113 R(113,-1) 5.3843 -DE/DX = 0.0 ! + ! Y113 R(113,-2) -0.1271 -DE/DX = 0.0 ! + ! Z113 R(113,-3) 5.0359 -DE/DX = 0.0 ! + ! X114 R(114,-1) 4.3963 -DE/DX = 0.0 ! + ! Y114 R(114,-2) -1.6159 -DE/DX = 0.0 ! + ! Z114 R(114,-3) 5.0828 -DE/DX = 0.0 ! + ! X115 R(115,-1) 6.0574 -DE/DX = 0.0 ! + ! Y115 R(115,-2) -1.6761 -DE/DX = 0.0 ! + ! Z115 R(115,-3) 4.4233 -DE/DX = 0.0 ! + ! X116 R(116,-1) 5.4938 -DE/DX = 0.0 ! + ! Y116 R(116,-2) 1.2161 -DE/DX = 0.0 ! + ! Z116 R(116,-3) -2.2695 -DE/DX = 0.0 ! + ! X117 R(117,-1) 5.9143 -DE/DX = 0.0 ! + ! Y117 R(117,-2) 2.2373 -DE/DX = 0.0 ! + ! Z117 R(117,-3) -2.2165 -DE/DX = 0.0 ! + ! X118 R(118,-1) 6.3202 -DE/DX = 0.0 ! + ! Y118 R(118,-2) 0.4999 -DE/DX = 0.0 ! + ! Z118 R(118,-3) -2.4385 -DE/DX = 0.0 ! + ! X119 R(119,-1) 4.81 -DE/DX = 0.0 ! + ! Y119 R(119,-2) 1.1738 -DE/DX = 0.0 ! + ! Z119 R(119,-3) -3.1304 -DE/DX = 0.0 ! + ! X120 R(120,-1) 6.4237 -DE/DX = 0.0 ! + ! Y120 R(120,-2) -3.0984 -DE/DX = 0.0 ! + ! Z120 R(120,-3) 0.1554 -DE/DX = 0.0 ! + ! X121 R(121,-1) 6.7665 -DE/DX = 0.0 ! + ! Y121 R(121,-2) -3.0667 -DE/DX = 0.0 ! + ! Z121 R(121,-3) 1.2006 -DE/DX = 0.0 ! + ! X122 R(122,-1) 6.5962 -DE/DX = 0.0 ! + ! Y122 R(122,-2) -4.1204 -DE/DX = 0.0 ! + ! Z122 R(122,-3) -0.23 -DE/DX = 0.0 ! + ! X123 R(123,-1) 7.0308 -DE/DX = 0.0 ! + ! Y123 R(123,-2) -2.3876 -DE/DX = 0.0 ! + ! Z123 R(123,-3) -0.4376 -DE/DX = 0.0 ! + ! X124 R(124,-1) 1.7276 -DE/DX = 0.0 ! + ! Y124 R(124,-2) 0.7991 -DE/DX = 0.0 ! + ! Z124 R(124,-3) -2.7063 -DE/DX = 0.0 ! + ! X125 R(125,-1) 1.9736 -DE/DX = 0.0 ! + ! Y125 R(125,-2) 0.7396 -DE/DX = 0.0 ! + ! Z125 R(125,-3) -3.7851 -DE/DX = 0.0 ! + ! X126 R(126,-1) 0.7609 -DE/DX = 0.0 ! + ! Y126 R(126,-2) 1.3175 -DE/DX = 0.0 ! + ! Z126 R(126,-3) -2.5994 -DE/DX = 0.0 ! + ! X127 R(127,-1) 2.5036 -DE/DX = 0.0 ! + ! Y127 R(127,-2) 1.392 -DE/DX = 0.0 ! + ! Z127 R(127,-3) -2.1881 -DE/DX = 0.0 ! + ! R1 R(50,128) 1.4964 -DE/DX = 0.0 ! + ! R2 R(128,129) 1.0997 -DE/DX = 0.0 ! + ! R3 R(128,130) 1.1031 -DE/DX = 0.0 ! + ! R4 R(128,131) 1.1005 -DE/DX = 0.0 ! + ! A1 A(51,50,128) 117.1806 -DE/DX = 0.0 ! + ! A2 A(55,50,128) 120.077 -DE/DX = 0.0 ! + ! A3 A(50,128,129) 111.5537 -DE/DX = 0.0 ! + ! A4 A(50,128,130) 111.4856 -DE/DX = 0.0 ! + ! A5 A(50,128,131) 109.9775 -DE/DX = 0.0 ! + ! A6 A(129,128,130) 107.5719 -DE/DX = 0.0 ! + ! A7 A(129,128,131) 109.2911 -DE/DX = 0.0 ! + ! A8 A(130,128,131) 106.8084 -DE/DX = 0.0 ! + ! D1 D(128,50,51,52) -174.6007 -DE/DX = 0.0 ! + ! D2 D(128,50,51,57) 5.3388 -DE/DX = 0.0 ! + ! D3 D(128,50,55,1) 2.3787 -DE/DX = 0.0 ! + ! D4 D(128,50,55,54) 174.3493 -DE/DX = 0.0 ! + ! D5 D(51,50,128,129) 152.1599 -DE/DX = 0.0 ! + ! D6 D(51,50,128,130) -87.554 -DE/DX = 0.0 ! + ! D7 D(51,50,128,131) 30.7244 -DE/DX = 0.0 ! + ! D8 D(55,50,128,129) -22.1443 -DE/DX = 0.0 ! + ! D9 D(55,50,128,130) 98.1418 -DE/DX = 0.0 ! + ! D10 D(55,50,128,131) -143.5798 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.310731D+01 0.789800D+01 0.263449D+02 + x -0.919814D+00 -0.233793D+01 -0.779850D+01 + y -0.814078D+00 -0.206918D+01 -0.690204D+01 + z -0.285423D+01 -0.725472D+01 -0.241991D+02 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.956751D+03 0.141776D+03 0.157747D+03 + aniso 0.158253D+03 0.234507D+02 0.260924D+02 + xx 0.974341D+03 0.144382D+03 0.160647D+03 + yx -0.513845D+02 -0.761440D+01 -0.847217D+01 + yy 0.971133D+03 0.143907D+03 0.160118D+03 + zx 0.645425D+02 0.956421D+01 0.106416D+02 + zy 0.277970D+02 0.411910D+01 0.458311D+01 + zz 0.924778D+03 0.137038D+03 0.152475D+03 + + ---------------------------------------------------------------------- + + Dipole orientation: + 28 -3.21140585 3.12945377 1.28874006 + 15 -3.79386146 -1.25939357 1.12136696 + 8 -5.43104210 -2.59920980 -3.97855277 + 8 -7.74577946 -3.54965484 4.44009425 + 8 -3.27749175 -6.49698635 3.68881471 + 8 -1.59900939 2.17921823 4.76369193 + 8 0.20821193 2.27790933 -0.19778702 + 6 -8.04450012 -4.38687035 2.05271974 + 6 0.66388190 0.04556142 -1.04760895 + 6 3.01393388 -0.49591853 -2.28305273 + 6 -6.33450660 -3.42610096 0.25859987 + 6 -2.54017520 -2.17321651 4.26020363 + 6 -1.03259908 -2.03086733 -0.78467052 + 6 0.16860703 4.00149657 5.63676612 + 1 -0.37594938 4.73118510 7.51370604 + 1 0.15965028 5.56069565 4.26872279 + 1 2.08020827 3.18693459 5.70014144 + 6 -8.81412579 -4.90971876 6.44385368 + 1 -8.00872641 -4.14265294 8.20024933 + 1 -8.35337252 -6.94475846 6.32641872 + 1 -10.89093555 -4.70096214 6.52699941 + 6 -9.95020117 -6.07855349 1.34894337 + 1 -11.23485493 -6.86591428 2.76030197 + 6 3.48738482 -2.87771037 -3.26504087 + 1 5.29783824 -3.20034521 -4.21854433 + 6 1.77123032 -4.90531127 -3.05794108 + 6 -5.17837172 -3.45239182 -6.47376038 + 1 -3.70522495 -2.28526971 -7.36174491 + 1 -6.94441198 -3.24070169 -7.56931324 + 1 -4.57452059 -5.45252324 -6.54298881 + 6 -3.08189202 -9.03505788 4.42030699 + 1 -1.09174167 -9.65801415 4.54841803 + 1 -4.04035633 -10.15616379 2.95681467 + 1 -4.01449540 -9.40451059 6.25255821 + 6 -2.33665648 -4.66696642 5.18042995 + 6 -1.19532290 -5.16835695 7.51327889 + 1 -1.05161370 -7.09903643 8.22735824 + 6 -0.19950671 -3.17527901 8.91539702 + 1 0.69791573 -3.56521494 10.73687234 + 6 -0.47054114 -4.42186348 -1.76220031 + 1 -1.85711770 -5.93242449 -1.47837667 + 6 -10.23802333 -6.70655728 -1.19179075 + 1 -11.72548015 -8.03071390 -1.74830778 + 6 -8.71307002 -5.62330216 -3.03911875 + 1 -9.02562661 -6.05096430 -5.03441311 + 6 -6.82675479 -3.91710844 -2.30937032 + 6 -1.46738490 -0.23255396 5.70553642 + 6 -0.30588175 -0.70649449 8.03486772 + 1 0.50348224 0.82942422 9.14889575 + 6 -4.52742288 8.29416721 2.59487307 + 6 -5.55338908 10.22486809 4.05047457 + 6 -7.15338060 9.59692124 6.04054214 + 6 -7.66301751 7.05642569 6.50250002 + 6 -6.54773719 5.24390476 4.96640632 + 7 -5.00765782 5.84926901 3.04545569 + 1 -7.99541917 11.07008839 7.21990760 + 1 -5.09214188 12.18962854 3.61706829 + 1 -8.91083304 6.47055287 8.03891579 + 1 -6.88172223 3.22122848 5.27411163 + 6 -4.55726930 3.96895245 -1.94586153 + 1 -3.62921673 5.76855609 -2.50558057 + 1 -3.82528916 2.50991919 -3.25626277 + 14 -8.04850924 4.27970334 -2.40148996 + 6 -9.24441333 7.54344945 -1.56343404 + 1 -8.03946482 9.05686197 -2.34822314 + 1 -11.16484949 7.81238615 -2.34013615 + 1 -9.37538194 7.83604931 0.49821446 + 6 -8.77445040 3.74491063 -5.85981473 + 1 -7.75710245 5.10002134 -7.07825357 + 1 -8.18110185 1.82549894 -6.43185080 + 1 -10.81446760 3.92881133 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5.98060018 2.54107236 + 1 10.79103252 3.85286936 6.58131927 + 6 7.82463615 0.88983841 -4.41174277 + 6 8.25160153 1.84253018 -6.86466233 + 6 9.61184603 -0.81993312 -3.42490131 + 6 10.40848322 1.16957948 -8.25133888 + 6 11.79024138 -1.48027633 -4.78462352 + 6 12.15741479 -0.47335652 -7.18200003 + 1 10.72957484 1.91844966 -10.14657021 + 1 13.16919026 -2.79741192 -3.99524428 + 1 13.84577345 -0.99681647 -8.25609244 + 8 6.49276619 3.43781066 -7.78110034 + 8 9.12426835 -1.80876686 -1.12534657 + 8 9.26693717 5.45952024 -1.74606127 + 8 4.08145637 -0.07121887 3.02781552 + 6 6.83793533 4.55171067 -10.15529044 + 1 6.90292392 3.13610381 -11.69030371 + 1 5.20847525 5.79654378 -10.48209352 + 1 8.57765568 5.70661703 -10.23665707 + 6 11.08433619 -2.91973646 0.26417295 + 1 11.73497981 -4.72226600 -0.56871642 + 1 12.72390822 -1.63535143 0.44979179 + 1 10.33591812 -3.32122066 2.16189027 + 6 11.73427159 6.21336538 -2.32909028 + 1 11.76557222 6.69908076 -4.35084277 + 1 12.33908748 7.89783825 -1.25055530 + 1 13.10667911 4.67097076 -1.99121560 + 6 4.56838485 -2.66403082 3.33564563 + 1 5.62007996 -3.07085821 5.10007887 + 1 2.72568974 -3.62953371 3.43416795 + 1 5.63276859 -3.42845338 1.70842411 + 6 -2.63570601 9.02723930 0.62502285 + 1 -1.29627216 7.48530187 0.24154005 + 1 -3.56134610 9.51947947 -1.17677674 + 1 -1.58490626 10.71270789 1.24142094 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.310731D+01 0.789800D+01 0.263449D+02 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.310731D+01 0.789800D+01 0.263449D+02 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.956751D+03 0.141776D+03 0.157747D+03 + aniso 0.158253D+03 0.234507D+02 0.260924D+02 + xx 0.938156D+03 0.139020D+03 0.154681D+03 + yx 0.740903D+02 0.109791D+02 0.122158D+02 + yy 0.959285D+03 0.142151D+03 0.158165D+03 + zx -0.490124D+02 -0.726288D+01 -0.808105D+01 + zy 0.123044D+02 0.182332D+01 0.202872D+01 + zz 0.972810D+03 0.144156D+03 0.160395D+03 + + ---------------------------------------------------------------------- + 1\1\GINC-X1002C3S0B1N0\Freq\RM06\def2SVP\C52H65N1Ni1O9P2Si1\ZHANGX5\02 + -Feb-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06/def2 + SVP Freq\\Gaussian job\\0,1\Ni,-1.75672,-1.706764,0.310485\P,-2.118527 + ,0.568289,-0.125381\O,-2.1751,1.993987,2.424277\O,-4.68313,1.361317,-1 + .437006\O,-2.371969,2.873756,-2.180373\O,-1.507106,-1.738161,-1.76292\ + O,0.184857,-1.139326,0.379329\C,-4.477925,2.125873,-0.345836\C,0.50034 + 3,0.10779,0.411541\C,1.869082,0.505088,0.568868\C,-3.312773,1.8478,0.3 + 91581\C,-1.996635,0.572584,-1.97417\C,-0.441998,1.167114,0.261606\C,-0 + .712228,-2.826822,-2.211552\H,-1.265638,-3.447709,-2.937424\H,-0.46910 + 2,-3.432542,-1.329011\H,0.225795,-2.460872,-2.654729\C,-5.565625,1.800 + 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