Entering Gaussian System, Link 0=g16 Initial command: /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/gfernan/job_34061354/Gau-3209423.inp" -scrdir="/scratch/gfernan/job_34061354/" Entering Link 1 = /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe PID= 3209424. Copyright (c) 1988-2019, 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 C.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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Sep-2024 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=8GB %oldchk=1.chk Copying data from "1.chk" to current chk file "/scratch/gfernan/job_34061354/Gau-3209424.chk" IOpt= 2 FromEx=T IUOpen= 4 IOptOp= 5 NList= 0 IFRang= 0 IUIn= 4 IUOut= 2. ---------------------------------------------------------------------- # mn15/def2tzvpp scrf=(solvent=2-propanol,smd) scf=xqc guess=read geom =check ---------------------------------------------------------------------- 1/29=2,38=1,172=1/1; 2/12=2,40=1/2; 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=73,74=-73,116=-2/1,2,3; 4/5=1/1; 5/5=2,8=3,13=1,38=6,53=73/2,8; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ----------------------------------------- SMD(2-propanol)-MN15/Def2-TZVPP//MN15/BS1 ----------------------------------------- Structure from the checkpoint file: "/scratch/gfernan/job_34061354/Gau-3209424.chk" Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Pd,0,0.8768315988,-0.233708267,-0.9753466805 C,0,2.9154699814,0.5500119479,0.8402024059 O,0,2.1550254244,1.5354978995,1.0292234594 C,0,-2.8918868468,4.1359265286,0.7276110551 C,0,-3.1869451878,2.9512878604,0.070761343 C,0,-0.8591363717,2.4741190038,-0.3349211823 C,0,-0.5916295093,3.6647961859,0.3834099827 C,0,-1.5580039805,4.5011351359,0.9331113639 H,0,-3.7035479675,4.7711394133,1.0926318964 H,0,0.4578022345,3.9539790089,0.5005508532 C,0,-1.9534260346,-0.443318648,-1.2225369516 O,0,-0.9111926352,-0.3614866426,-1.9757769205 O,0,-2.3162586396,-1.5163109992,-0.7182195888 C,0,0.4037213099,1.9100927512,-0.9646207983 H,0,1.1838230392,2.6308876323,-0.6638280172 H,0,1.2037303543,1.341911874,0.0133868837 C,0,-2.2125126763,2.0614146643,-0.4316115045 C,0,-2.8431377502,0.8056811187,-1.0859693954 H,0,-4.2383989941,2.6822971546,-0.0525545815 C,0,-3.2319039324,1.1927115417,-2.52771416 H,0,-3.6225421579,0.3328050038,-3.0926087636 H,0,-3.9980420025,1.9819860113,-2.5045926165 H,0,-2.349668246,1.5771547862,-3.054858862 C,0,-4.0493390055,0.3438611316,-0.2612001004 C,0,-5.2834789466,0.0240158785,-0.8212665545 C,0,-3.888747821,0.1452776765,1.1216072522 C,0,-6.3192964467,-0.4953417695,-0.0318796144 H,0,-5.4609750149,0.163822803,-1.8890353655 C,0,-4.9101116141,-0.3800640444,1.9018824933 H,0,-2.9379836735,0.4274349062,1.5843840864 C,0,-6.1536200902,-0.7165015944,1.3350194969 H,0,-7.2775304031,-0.7382519024,-0.4998595176 H,0,-4.7515968551,-0.5274318032,2.9744366239 Na,0,-0.6550092557,-2.9497128548,-1.2722090266 C,0,-1.1875277224,5.7409559231,1.6989799118 H,0,-1.7789141332,6.6070909969,1.3664602679 H,0,-1.3812731262,5.6120337064,2.7756142631 H,0,-0.1229334225,5.9842958075,1.5783247047 C,0,-7.2582740981,-1.2810116081,2.1865929835 H,0,-8.1508963927,-1.5061966142,1.586901884 H,0,-6.9411218494,-2.2098493221,2.6850539796 H,0,-7.5520651138,-0.5745980752,2.9784043938 C,0,0.5483286367,2.0416109656,-2.4959388462 H,0,0.4057138569,3.1042325285,-2.7635884913 H,0,-0.1733653177,1.4340605668,-3.0526601369 C,0,2.1790878654,0.5503960816,-3.8644278296 H,0,1.3985660757,-0.2139073772,-3.7036554101 H,0,1.9520448552,0.9952218796,-4.8515714696 C,0,1.9799319033,1.6449815778,-2.8404709737 O,0,2.9136177785,2.1772353992,-2.2719996436 C,0,3.5737906393,-0.0451320449,-3.8095627172 H,0,4.3370565838,0.7271723011,-3.9749310919 H,0,3.7554081424,-0.4708406065,-2.8096868905 H,0,3.7017001599,-0.8414673153,-4.5550806381 O,0,4.0571379066,0.3856425842,1.4944283509 C,0,4.4356699905,1.1952813538,2.6419528687 C,0,5.7239920729,0.5354585617,3.1129955264 C,0,3.3592984245,1.0953295529,3.7178936901 C,0,4.6906680611,2.6322882804,2.20595152 H,0,5.5362767733,-0.510844116,3.3971758673 H,0,6.4743999327,0.5503047293,2.3098988757 H,0,6.126365357,1.0714187507,3.9843674909 H,0,2.4325821357,1.5900129232,3.4004324435 H,0,3.145684055,0.0373522866,3.9416192073 H,0,3.7180139857,1.5735760938,4.6411296653 H,0,5.0874473038,3.2067552127,3.0562278577 H,0,5.4328752154,2.6541754777,1.3946383004 H,0,3.7656812514,3.1045845718,1.8539856004 N,0,2.591706856,-0.399713916,-0.0262366325 C,0,3.1955297816,-1.7203436156,-0.0176419636 C,0,2.5092280623,-2.5931039737,-1.0711769165 H,0,4.2759951424,-1.6723742116,-0.2290289911 C,0,2.9791470558,-2.4684436206,1.3293304281 O,0,1.3657941289,-2.114142626,-1.517643765 O,0,2.9341823173,-3.6913698946,-1.3593925981 H,0,3.5511957346,-3.4064292665,1.2736698345 H,0,3.4014347029,-1.8552756482,2.1395791414 C,0,1.5183378787,-2.7604299204,1.5520176284 C,0,0.9764811159,-4.0094992205,1.2202437213 C,0,0.6276771213,-1.7443576987,1.9361860852 C,0,-0.406401823,-4.2248839501,1.2056746268 H,0,1.6510155491,-4.8165100423,0.920984186 C,0,-0.7509240256,-1.9402989621,1.9084409225 H,0,1.0142528529,-0.7648114704,2.2347433304 C,0,-1.285033815,-3.1726623459,1.5042850747 H,0,-0.8259207097,-5.1993626733,0.9411445037 H,0,-1.4339245284,-1.1299633588,2.1715980726 O,0,-2.6142663214,-3.3674564515,1.3588516641 H,0,-3.0283807469,-2.531347559,1.0701851385 Recover connectivity data from disk. ---------------------------- ! Current Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value ! -------------------------------------------------------------------------------- ! R1 R(1,12) 2.0529 ! ! R2 R(1,14) 2.1954 ! ! R3 R(1,34) 3.1323 ! ! R4 R(1,69) 1.967 ! ! R5 R(1,74) 2.0172 ! ! R6 R(2,3) 1.259 ! ! R7 R(2,55) 1.3261 ! ! R8 R(2,69) 1.3257 ! ! R9 R(3,16) 1.4051 ! ! R10 R(4,5) 1.3863 ! ! R11 R(4,8) 1.3982 ! ! R12 R(4,9) 1.0934 ! ! R13 R(5,17) 1.412 ! ! R14 R(5,19) 1.0923 ! ! R15 R(6,7) 1.4161 ! ! R16 R(6,14) 1.5197 ! ! R17 R(6,17) 1.4182 ! ! R18 R(7,8) 1.3912 ! ! R19 R(7,10) 1.0948 ! ! R20 R(8,35) 1.5036 ! ! R21 R(11,12) 1.2885 ! ! R22 R(11,13) 1.2399 ! ! R23 R(11,18) 1.5396 ! ! R24 R(13,34) 2.263 ! ! R25 R(14,15) 1.1039 ! ! R26 R(14,16) 1.3854 ! ! R27 R(14,43) 1.5437 ! ! R28 R(15,16) 1.4562 ! ! R29 R(17,18) 1.5501 ! ! R30 R(18,20) 1.5426 ! ! R31 R(18,24) 1.5325 ! ! R32 R(20,21) 1.1005 ! ! R33 R(20,22) 1.1002 ! ! R34 R(20,23) 1.0973 ! ! R35 R(24,25) 1.3925 ! ! R36 R(24,26) 1.4062 ! ! R37 R(25,27) 1.4021 ! ! R38 R(25,28) 1.0914 ! ! R39 R(26,29) 1.3885 ! ! R40 R(26,30) 1.0944 ! ! R41 R(27,31) 1.3946 ! ! R42 R(27,32) 1.0937 ! ! R43 R(29,31) 1.4074 ! ! R44 R(29,33) 1.0942 ! ! R45 R(31,39) 1.5047 ! ! R46 R(34,74) 2.2005 ! ! R47 R(35,36) 1.1002 ! ! R48 R(35,37) 1.1015 ! ! R49 R(35,38) 1.0987 ! ! R50 R(39,40) 1.0987 ! ! R51 R(39,41) 1.1008 ! ! R52 R(39,42) 1.101 ! ! R53 R(43,44) 1.1051 ! ! R54 R(43,45) 1.0954 ! ! R55 R(43,49) 1.525 ! ! R56 R(46,47) 1.1042 ! ! R57 R(46,48) 1.1063 ! ! R58 R(46,49) 1.512 ! ! R59 R(46,51) 1.5175 ! ! R60 R(49,50) 1.2158 ! ! R61 R(51,52) 1.0984 ! ! R62 R(51,53) 1.1018 ! ! R63 R(51,54) 1.0983 ! ! R64 R(55,56) 1.4545 ! ! R65 R(56,57) 1.5222 ! ! R66 R(56,58) 1.5252 ! ! R67 R(56,59) 1.5232 ! ! R68 R(57,60) 1.1003 ! ! R69 R(57,61) 1.0992 ! ! R70 R(57,62) 1.0993 ! ! R71 R(58,63) 1.0974 ! ! R72 R(58,64) 1.1023 ! ! R73 R(58,65) 1.0999 ! ! R74 R(59,66) 1.1002 ! ! R75 R(59,67) 1.0998 ! ! R76 R(59,68) 1.0966 ! ! R77 R(69,70) 1.4521 ! ! R78 R(70,71) 1.5306 ! ! R79 R(70,72) 1.102 ! ! R80 R(70,73) 1.5559 ! ! R81 R(71,74) 1.3176 ! ! R82 R(71,75) 1.2124 ! ! R83 R(73,76) 1.1001 ! ! R84 R(73,77) 1.1004 ! ! R85 R(73,78) 1.5063 ! ! R86 R(78,79) 1.4014 ! ! R87 R(78,80) 1.4047 ! ! R88 R(79,81) 1.3996 ! ! R89 R(79,82) 1.0935 ! ! R90 R(80,83) 1.3927 ! ! R91 R(80,84) 1.0946 ! ! R92 R(81,85) 1.403 ! ! R93 R(81,86) 1.0934 ! ! R94 R(83,85) 1.4026 ! ! R95 R(83,87) 1.092 ! ! R96 R(85,88) 1.3513 ! ! R97 R(88,89) 0.9767 ! ! A1 A(12,1,14) 82.846 ! ! A2 A(12,1,34) 58.2567 ! ! A3 A(12,1,74) 91.2656 ! ! A4 A(14,1,34) 137.8836 ! ! A5 A(14,1,69) 105.5411 ! ! A6 A(34,1,69) 113.51 ! ! A7 A(69,1,74) 80.7769 ! ! A8 A(3,2,55) 122.8849 ! ! A9 A(3,2,69) 120.7539 ! ! A10 A(55,2,69) 116.3532 ! ! A11 A(2,3,16) 101.1008 ! ! A12 A(5,4,8) 119.729 ! ! A13 A(5,4,9) 119.7764 ! ! A14 A(8,4,9) 120.4897 ! ! A15 A(4,5,17) 124.0717 ! ! A16 A(4,5,19) 117.9566 ! ! A17 A(17,5,19) 117.965 ! ! A18 A(7,6,14) 111.4249 ! ! A19 A(7,6,17) 117.3576 ! ! A20 A(14,6,17) 131.0529 ! ! A21 A(6,7,8) 125.0771 ! ! A22 A(6,7,10) 117.2221 ! ! A23 A(8,7,10) 117.6944 ! ! A24 A(4,8,7) 116.589 ! ! A25 A(4,8,35) 121.6881 ! ! A26 A(7,8,35) 121.7208 ! ! A27 A(12,11,13) 121.9671 ! ! A28 A(12,11,18) 117.8896 ! ! A29 A(13,11,18) 119.7939 ! ! A30 A(1,12,11) 115.0605 ! ! A31 A(11,13,34) 103.5182 ! ! A32 A(1,14,6) 122.9239 ! ! A33 A(1,14,15) 119.1205 ! ! A34 A(1,14,16) 58.569 ! ! A35 A(1,14,43) 93.3341 ! ! A36 A(6,14,15) 103.415 ! ! A37 A(6,14,16) 109.8504 ! ! A38 A(6,14,43) 117.2097 ! ! A39 A(15,14,43) 98.538 ! ! A40 A(16,14,43) 132.9299 ! ! A41 A(3,16,14) 147.6512 ! ! A42 A(3,16,15) 102.9159 ! ! A43 A(5,17,6) 116.8018 ! ! A44 A(5,17,18) 112.3325 ! ! A45 A(6,17,18) 130.7504 ! ! A46 A(11,18,17) 117.3585 ! ! A47 A(11,18,20) 105.4432 ! ! A48 A(11,18,24) 104.9588 ! ! A49 A(17,18,20) 107.0872 ! ! A50 A(17,18,24) 109.7036 ! ! A51 A(20,18,24) 112.3498 ! ! A52 A(18,20,21) 111.9106 ! ! A53 A(18,20,22) 109.6241 ! ! A54 A(18,20,23) 109.5288 ! ! A55 A(21,20,22) 108.9141 ! ! A56 A(21,20,23) 108.2135 ! ! A57 A(22,20,23) 108.5806 ! ! A58 A(18,24,25) 123.3903 ! ! A59 A(18,24,26) 118.8107 ! ! A60 A(25,24,26) 117.6642 ! ! A61 A(24,25,27) 120.8904 ! ! A62 A(24,25,28) 120.5439 ! ! A63 A(27,25,28) 118.5629 ! ! A64 A(24,26,29) 121.4682 ! ! A65 A(24,26,30) 118.5958 ! ! A66 A(29,26,30) 119.9307 ! ! A67 A(25,27,31) 121.5223 ! ! A68 A(25,27,32) 119.2505 ! ! A69 A(31,27,32) 119.2262 ! ! A70 A(26,29,31) 120.9317 ! ! A71 A(26,29,33) 119.6853 ! ! A72 A(31,29,33) 119.3808 ! ! A73 A(27,31,29) 117.5057 ! ! A74 A(27,31,39) 121.8031 ! ! A75 A(29,31,39) 120.6888 ! ! A76 A(1,34,13) 77.6773 ! ! A77 A(13,34,74) 117.4473 ! ! A78 A(8,35,36) 111.2682 ! ! A79 A(8,35,37) 110.9773 ! ! A80 A(8,35,38) 111.4336 ! ! A81 A(36,35,37) 107.0377 ! ! A82 A(36,35,38) 108.2572 ! ! A83 A(37,35,38) 107.6796 ! ! A84 A(31,39,40) 111.3727 ! ! A85 A(31,39,41) 111.1807 ! ! A86 A(31,39,42) 111.2345 ! ! A87 A(40,39,41) 107.9561 ! ! A88 A(40,39,42) 107.8931 ! ! A89 A(41,39,42) 107.0131 ! ! A90 A(14,43,44) 108.0647 ! ! A91 A(14,43,45) 113.2771 ! ! A92 A(14,43,49) 106.8514 ! ! A93 A(44,43,45) 108.9787 ! ! A94 A(44,43,49) 108.4538 ! ! A95 A(45,43,49) 111.0649 ! ! A96 A(47,46,48) 105.2583 ! ! A97 A(47,46,49) 108.0217 ! ! A98 A(47,46,51) 111.8862 ! ! A99 A(48,46,49) 106.6282 ! ! A100 A(48,46,51) 112.2516 ! ! A101 A(49,46,51) 112.3745 ! ! A102 A(43,49,46) 117.7059 ! ! A103 A(43,49,50) 120.0951 ! ! A104 A(46,49,50) 122.1673 ! ! A105 A(46,51,52) 110.9341 ! ! A106 A(46,51,53) 109.6293 ! ! A107 A(46,51,54) 111.5324 ! ! A108 A(52,51,53) 107.0834 ! ! A109 A(52,51,54) 109.068 ! ! A110 A(53,51,54) 108.4605 ! ! A111 A(2,55,56) 122.9764 ! ! A112 A(55,56,57) 102.8921 ! ! A113 A(55,56,58) 109.6584 ! ! A114 A(55,56,59) 110.0526 ! ! A115 A(57,56,58) 110.5238 ! ! A116 A(57,56,59) 110.8446 ! ! A117 A(58,56,59) 112.4514 ! ! A118 A(56,57,60) 110.3479 ! ! A119 A(56,57,61) 110.2336 ! ! A120 A(56,57,62) 110.1054 ! ! A121 A(60,57,61) 108.5417 ! ! A122 A(60,57,62) 108.7435 ! ! A123 A(61,57,62) 108.824 ! ! A124 A(56,58,63) 111.2443 ! ! A125 A(56,58,64) 110.0506 ! ! A126 A(56,58,65) 109.4804 ! ! A127 A(63,58,64) 109.1307 ! ! A128 A(63,58,65) 108.7978 ! ! A129 A(64,58,65) 108.0698 ! ! A130 A(56,59,66) 109.3759 ! ! A131 A(56,59,67) 110.0542 ! ! A132 A(56,59,68) 110.9149 ! ! A133 A(66,59,67) 108.4419 ! ! A134 A(66,59,68) 109.1093 ! ! A135 A(67,59,68) 108.8989 ! ! A136 A(1,69,2) 117.892 ! ! A137 A(1,69,70) 116.2391 ! ! A138 A(2,69,70) 123.0991 ! ! A139 A(69,70,71) 109.1505 ! ! A140 A(69,70,72) 111.5287 ! ! A141 A(69,70,73) 112.6167 ! ! A142 A(71,70,72) 109.4157 ! ! A143 A(71,70,73) 105.0327 ! ! A144 A(72,70,73) 108.8657 ! ! A145 A(70,71,74) 114.5237 ! ! A146 A(70,71,75) 121.5348 ! ! A147 A(74,71,75) 123.5668 ! ! A148 A(70,73,76) 107.0886 ! ! A149 A(70,73,77) 108.4313 ! ! A150 A(70,73,78) 110.8592 ! ! A151 A(76,73,77) 108.2298 ! ! A152 A(76,73,78) 110.2743 ! ! A153 A(77,73,78) 111.7988 ! ! A154 A(1,74,71) 117.2649 ! ! A155 A(34,74,71) 128.3974 ! ! A156 A(73,78,79) 120.8487 ! ! A157 A(73,78,80) 121.0062 ! ! A158 A(79,78,80) 117.6646 ! ! A159 A(78,79,81) 121.4436 ! ! A160 A(78,79,82) 118.9508 ! ! A161 A(81,79,82) 119.5408 ! ! A162 A(78,80,83) 121.3591 ! ! A163 A(78,80,84) 119.8662 ! ! A164 A(83,80,84) 118.7461 ! ! A165 A(79,81,85) 120.0755 ! ! A166 A(79,81,86) 121.2482 ! ! A167 A(85,81,86) 118.6604 ! ! A168 A(80,83,85) 120.4165 ! ! A169 A(80,83,87) 120.659 ! ! A170 A(85,83,87) 118.8995 ! ! A171 A(81,85,83) 118.8036 ! ! A172 A(81,85,88) 119.014 ! ! A173 A(83,85,88) 122.1577 ! ! A174 A(85,88,89) 108.9952 ! ! A175 L(12,1,69,14,-1) 188.387 ! ! A176 L(14,1,74,69,-1) 186.318 ! ! A177 L(12,1,69,14,-2) 179.3127 ! ! A178 L(14,1,74,69,-2) 194.4548 ! ! D1 D(14,1,12,11) -86.0192 ! ! D2 D(34,1,12,11) 77.0695 ! ! D3 D(74,1,12,11) 108.3194 ! ! D4 D(12,1,14,6) 58.83 ! ! D5 D(12,1,14,15) -168.553 ! ! D6 D(12,1,14,16) 153.3251 ! ! D7 D(12,1,14,43) -66.8588 ! ! D8 D(34,1,14,6) 37.1842 ! ! D9 D(34,1,14,15) 169.8011 ! ! D10 D(34,1,14,16) 131.6792 ! ! D11 D(34,1,14,43) -88.5047 ! ! D12 D(69,1,14,6) -120.4827 ! ! D13 D(69,1,14,15) 12.1343 ! ! D14 D(69,1,14,16) -25.9876 ! ! D15 D(69,1,14,43) 113.8285 ! ! D16 D(12,1,34,13) -44.4651 ! ! D17 D(14,1,34,13) -18.9737 ! ! D18 D(69,1,34,13) 137.4957 ! ! D19 D(14,1,69,2) 24.4021 ! ! D20 D(14,1,69,70) -173.8405 ! ! D21 D(34,1,69,2) -139.4626 ! ! D22 D(34,1,69,70) 22.2947 ! ! D23 D(74,1,69,2) -170.0527 ! ! D24 D(74,1,69,70) -8.2953 ! ! D25 D(12,1,74,71) -178.1575 ! ! D26 D(69,1,74,71) -0.9054 ! ! D27 D(55,2,3,16) 173.0186 ! ! D28 D(69,2,3,16) -8.0472 ! ! D29 D(3,2,55,56) 10.5871 ! ! D30 D(69,2,55,56) -168.3908 ! ! D31 D(3,2,69,1) -1.1166 ! ! D32 D(3,2,69,70) -161.5334 ! ! D33 D(55,2,69,1) 177.8846 ! ! D34 D(55,2,69,70) 17.4678 ! ! D35 D(2,3,16,14) -139.8184 ! ! D36 D(2,3,16,15) -127.9538 ! ! D37 D(8,4,5,17) -0.5079 ! ! D38 D(8,4,5,19) 178.5344 ! ! D39 D(9,4,5,17) -179.7075 ! ! D40 D(9,4,5,19) -0.6652 ! ! D41 D(5,4,8,7) 3.5803 ! ! D42 D(5,4,8,35) -176.9324 ! ! D43 D(9,4,8,7) -177.2259 ! ! D44 D(9,4,8,35) 2.2614 ! ! D45 D(4,5,17,6) -4.8618 ! ! D46 D(4,5,17,18) 178.6195 ! ! D47 D(19,5,17,6) 176.096 ! ! D48 D(19,5,17,18) -0.4227 ! ! D49 D(14,6,7,8) 171.8565 ! ! D50 D(14,6,7,10) -7.1992 ! ! D51 D(17,6,7,8) -3.9968 ! ! D52 D(17,6,7,10) 176.9475 ! ! D53 D(7,6,14,1) 138.3968 ! ! D54 D(7,6,14,15) -0.2339 ! ! D55 D(7,6,14,16) 73.6568 ! ! D56 D(7,6,14,43) -107.3465 ! ! D57 D(17,6,14,1) -46.4887 ! ! D58 D(17,6,14,15) 174.8806 ! ! D59 D(17,6,14,16) -111.2287 ! ! D60 D(17,6,14,43) 67.768 ! ! D61 D(7,6,17,5) 6.7625 ! ! D62 D(7,6,17,18) -177.4895 ! ! D63 D(14,6,17,5) -168.1163 ! ! D64 D(14,6,17,18) 7.6317 ! ! D65 D(6,7,8,4) -1.3333 ! ! D66 D(6,7,8,35) 179.1796 ! ! D67 D(10,7,8,4) 177.7184 ! ! D68 D(10,7,8,35) -1.7688 ! ! D69 D(4,8,35,36) -46.868 ! ! D70 D(4,8,35,37) 72.2083 ! ! D71 D(4,8,35,38) -167.7962 ! ! D72 D(7,8,35,36) 132.593 ! ! D73 D(7,8,35,37) -108.3307 ! ! D74 D(7,8,35,38) 11.6648 ! ! D75 D(13,11,12,1) -81.4896 ! ! D76 D(18,11,12,1) 105.3161 ! ! D77 D(12,11,13,34) 5.954 ! ! D78 D(18,11,13,34) 179.0219 ! ! D79 D(12,11,18,17) -63.6265 ! ! D80 D(12,11,18,20) 55.4625 ! ! D81 D(12,11,18,24) 174.2885 ! ! D82 D(13,11,18,17) 123.0259 ! ! D83 D(13,11,18,20) -117.8851 ! ! D84 D(13,11,18,24) 0.9409 ! ! D85 D(11,13,34,1) 32.0564 ! ! D86 D(11,13,34,74) 29.5696 ! ! D87 D(1,14,16,3) 161.3981 ! ! D88 D(6,14,16,3) -81.4341 ! ! D89 D(43,14,16,3) 99.7845 ! ! D90 D(1,14,43,44) -176.7714 ! ! D91 D(1,14,43,45) 62.3845 ! ! D92 D(1,14,43,49) -60.2402 ! ! D93 D(6,14,43,44) 53.2767 ! ! D94 D(6,14,43,45) -67.5675 ! ! D95 D(6,14,43,49) 169.8079 ! ! D96 D(15,14,43,44) -56.66 ! ! D97 D(15,14,43,45) -177.5042 ! ! D98 D(15,14,43,49) 59.8712 ! ! D99 D(16,14,43,44) -128.0121 ! ! D100 D(16,14,43,45) 111.1437 ! ! D101 D(16,14,43,49) -11.4809 ! ! D102 D(5,17,18,11) -159.0117 ! ! D103 D(5,17,18,20) 82.7773 ! ! D104 D(5,17,18,24) -39.4071 ! ! D105 D(6,17,18,11) 25.0911 ! ! D106 D(6,17,18,20) -93.12 ! ! D107 D(6,17,18,24) 144.6956 ! ! D108 D(11,18,20,21) 50.0969 ! ! D109 D(11,18,20,22) 171.0505 ! ! D110 D(11,18,20,23) -69.9108 ! ! D111 D(17,18,20,21) 175.8086 ! ! D112 D(17,18,20,22) -63.2378 ! ! D113 D(17,18,20,23) 55.801 ! ! D114 D(24,18,20,21) -63.6768 ! ! D115 D(24,18,20,22) 57.2768 ! ! D116 D(24,18,20,23) 176.3156 ! ! D117 D(11,18,24,25) -100.5797 ! ! D118 D(11,18,24,26) 75.0957 ! ! D119 D(17,18,24,25) 132.4829 ! ! D120 D(17,18,24,26) -51.8416 ! ! D121 D(20,18,24,25) 13.4907 ! ! D122 D(20,18,24,26) -170.8338 ! ! D123 D(18,24,25,27) 174.8356 ! ! D124 D(18,24,25,28) -4.5498 ! ! D125 D(26,24,25,27) -0.8862 ! ! D126 D(26,24,25,28) 179.7284 ! ! D127 D(18,24,26,29) -174.4548 ! ! D128 D(18,24,26,30) 6.3833 ! ! D129 D(25,24,26,29) 1.4688 ! ! D130 D(25,24,26,30) -177.6931 ! ! D131 D(24,25,27,31) -0.3023 ! ! D132 D(24,25,27,32) -179.9349 ! ! D133 D(28,25,27,31) 179.0951 ! ! D134 D(28,25,27,32) -0.5376 ! ! D135 D(24,26,29,31) -0.8703 ! ! D136 D(24,26,29,33) 179.6684 ! ! D137 D(30,26,29,31) 178.2806 ! ! D138 D(30,26,29,33) -1.1808 ! ! D139 D(25,27,31,29) 0.9169 ! ! D140 D(25,27,31,39) -179.6401 ! ! D141 D(32,27,31,29) -179.4503 ! ! D142 D(32,27,31,39) -0.0074 ! ! D143 D(26,29,31,27) -0.3375 ! ! D144 D(26,29,31,39) -179.787 ! ! D145 D(33,29,31,27) 179.1255 ! ! D146 D(33,29,31,39) -0.324 ! ! D147 D(27,31,39,40) 1.6872 ! ! D148 D(27,31,39,41) 122.1303 ! ! D149 D(27,31,39,42) -118.7124 ! ! D150 D(29,31,39,40) -178.8873 ! ! D151 D(29,31,39,41) -58.4443 ! ! D152 D(29,31,39,42) 60.7131 ! ! D153 D(13,34,74,71) 135.7312 ! ! D154 D(14,43,49,46) 125.1345 ! ! D155 D(14,43,49,50) -52.8613 ! ! D156 D(44,43,49,46) -118.5929 ! ! D157 D(44,43,49,50) 63.4113 ! ! D158 D(45,43,49,46) 1.138 ! ! D159 D(45,43,49,50) -176.8578 ! ! D160 D(47,46,49,43) -38.3447 ! ! D161 D(47,46,49,50) 139.6069 ! ! D162 D(48,46,49,43) 74.3605 ! ! D163 D(48,46,49,50) -107.688 ! ! D164 D(51,46,49,43) -162.2509 ! ! D165 D(51,46,49,50) 15.7007 ! ! D166 D(47,46,51,52) 179.7907 ! ! D167 D(47,46,51,53) -62.151 ! ! D168 D(47,46,51,54) 57.9904 ! ! D169 D(48,46,51,52) 61.7049 ! ! D170 D(48,46,51,53) 179.7632 ! ! D171 D(48,46,51,54) -60.0953 ! ! D172 D(49,46,51,52) -58.4793 ! ! D173 D(49,46,51,53) 59.579 ! ! D174 D(49,46,51,54) 179.7204 ! ! D175 D(2,55,56,57) 174.255 ! ! D176 D(2,55,56,58) 56.6296 ! ! D177 D(2,55,56,59) -67.5717 ! ! D178 D(55,56,57,60) -60.6822 ! ! D179 D(55,56,57,61) 59.1962 ! ! D180 D(55,56,57,62) 179.2706 ! ! D181 D(58,56,57,60) 56.3305 ! ! D182 D(58,56,57,61) 176.2089 ! ! D183 D(58,56,57,62) -63.7168 ! ! D184 D(59,56,57,60) -178.2976 ! ! D185 D(59,56,57,61) -58.4192 ! ! D186 D(59,56,57,62) 61.6552 ! ! D187 D(55,56,58,63) -68.6901 ! ! D188 D(55,56,58,64) 52.3872 ! ! D189 D(55,56,58,65) 171.0294 ! ! D190 D(57,56,58,63) 178.5595 ! ! D191 D(57,56,58,64) -60.3632 ! ! D192 D(57,56,58,65) 58.279 ! ! D193 D(59,56,58,63) 54.1013 ! ! D194 D(59,56,58,64) 175.1786 ! ! D195 D(59,56,58,65) -66.1792 ! ! D196 D(55,56,59,66) -173.5011 ! ! D197 D(55,56,59,67) -54.4652 ! ! D198 D(55,56,59,68) 66.1075 ! ! D199 D(57,56,59,66) -60.3518 ! ! D200 D(57,56,59,67) 58.6842 ! ! D201 D(57,56,59,68) 179.2568 ! ! D202 D(58,56,59,66) 63.9293 ! ! D203 D(58,56,59,67) -177.0347 ! ! D204 D(58,56,59,68) -56.4621 ! ! D205 D(1,69,70,71) 14.6003 ! ! D206 D(1,69,70,72) 135.6165 ! ! D207 D(1,69,70,73) -101.6383 ! ! D208 D(2,69,70,71) 175.3152 ! ! D209 D(2,69,70,72) -63.6687 ! ! D210 D(2,69,70,73) 59.0765 ! ! D211 D(69,70,71,74) -15.1467 ! ! D212 D(69,70,71,75) 171.642 ! ! D213 D(72,70,71,74) -137.4424 ! ! D214 D(72,70,71,75) 49.3463 ! ! D215 D(73,70,71,74) 105.8361 ! ! D216 D(73,70,71,75) -67.3752 ! ! D217 D(69,70,73,76) -174.5517 ! ! D218 D(69,70,73,77) -57.9731 ! ! D219 D(69,70,73,78) 65.1111 ! ! D220 D(71,70,73,76) 66.7722 ! ! D221 D(71,70,73,77) -176.6491 ! ! D222 D(71,70,73,78) -53.5649 ! ! D223 D(72,70,73,76) -50.3254 ! ! D224 D(72,70,73,77) 66.2532 ! ! D225 D(72,70,73,78) -170.6626 ! ! D226 D(70,71,74,1) 9.3122 ! ! D227 D(70,71,74,34) -114.3275 ! ! D228 D(75,71,74,1) -177.6327 ! ! D229 D(75,71,74,34) 58.7276 ! ! D230 D(70,73,78,79) 96.7857 ! ! D231 D(70,73,78,80) -75.076 ! ! D232 D(76,73,78,79) -21.6381 ! ! D233 D(76,73,78,80) 166.5003 ! ! D234 D(77,73,78,79) -142.0966 ! ! D235 D(77,73,78,80) 46.0418 ! ! D236 D(73,78,79,81) -169.0104 ! ! D237 D(73,78,79,82) 8.048 ! ! D238 D(80,78,79,81) 3.1155 ! ! D239 D(80,78,79,82) -179.8262 ! ! D240 D(73,78,80,83) 168.1238 ! ! D241 D(73,78,80,84) -9.9075 ! ! D242 D(79,78,80,83) -3.989 ! ! D243 D(79,78,80,84) 177.9797 ! ! D244 D(78,79,81,85) 1.1369 ! ! D245 D(78,79,81,86) 179.6705 ! ! D246 D(82,79,81,85) -175.9044 ! ! D247 D(82,79,81,86) 2.6292 ! ! D248 D(78,80,83,85) 0.6047 ! ! D249 D(78,80,83,87) -177.5602 ! ! D250 D(84,80,83,85) 178.6575 ! ! D251 D(84,80,83,87) 0.4926 ! ! D252 D(79,81,85,83) -4.5605 ! ! D253 D(79,81,85,88) 173.672 ! ! D254 D(86,81,85,83) 176.8682 ! ! D255 D(86,81,85,88) -4.8993 ! ! D256 D(80,83,85,81) 3.7136 ! ! D257 D(80,83,85,88) -174.4606 ! ! D258 D(87,83,85,81) -178.0895 ! ! D259 D(87,83,85,88) 3.7363 ! ! D260 D(81,85,88,89) -146.1612 ! ! D261 D(83,85,88,89) 32.0093 ! -------------------------------------------------------------------------------- Stoichiometry C36H42NNaO8Pd Framework group C1[X(C36H42NNaO8Pd)] Deg. of freedom 261 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 46 0 -0.880897 -0.213046 0.974465 2 6 0 -2.902156 0.577957 -0.857285 3 8 0 -2.127789 1.550967 -1.054252 4 6 0 2.952656 4.086374 -0.762164 5 6 0 3.229299 2.905195 -0.091220 6 6 0 0.893800 2.463923 0.310879 7 6 0 0.645010 3.650090 -0.421504 8 6 0 1.624582 4.467219 -0.976709 9 1 0 3.774142 4.706530 -1.131074 10 1 0 -0.399988 3.952066 -0.545784 11 6 0 1.945355 -0.458005 1.234644 12 8 0 0.901593 -0.353833 1.982992 13 8 0 2.295492 -1.541289 0.743528 14 6 0 -0.378839 1.923941 0.941962 15 1 0 -1.148037 2.651810 0.630316 16 1 0 -1.182892 1.355819 -0.032759 17 6 0 2.241118 2.034126 0.417217 18 6 0 2.852345 0.777317 1.087719 19 1 0 4.276569 2.623449 0.039020 20 6 0 3.241063 1.174975 2.526582 21 1 0 3.617998 0.316177 3.102368 22 1 0 4.017871 1.953559 2.497682 23 1 0 2.362192 1.577061 3.046129 24 6 0 4.055187 0.290217 0.272643 25 6 0 5.282852 -0.040013 0.840854 26 6 0 3.896952 0.078556 -1.108495 27 6 0 6.314421 -0.581956 0.061146 28 1 0 5.458340 0.109175 1.907684 29 6 0 4.913955 -0.469075 -1.879081 30 1 0 2.951773 0.368362 -1.577937 31 6 0 6.150738 -0.815946 -1.303856 32 1 0 7.267580 -0.832565 0.535387 33 1 0 4.757361 -0.626131 -2.950542 34 11 0 0.613033 -2.945987 1.306956 35 6 0 1.273669 5.703383 -1.757556 36 1 0 1.875488 6.565095 -1.432344 37 1 0 1.469565 5.559982 -2.831967 38 1 0 0.212027 5.962353 -1.643609 39 6 0 7.250753 -1.404649 -2.144990 40 1 0 8.138069 -1.635197 -1.539489 41 1 0 6.922898 -2.334580 -2.634406 42 1 0 7.556933 -0.711043 -2.943403 43 6 0 -0.527219 2.074297 2.471184 44 1 0 -0.371238 3.137793 2.727673 45 1 0 0.184177 1.463269 3.037275 46 6 0 -2.182930 0.620379 3.849807 47 1 0 -1.412223 -0.156094 3.700399 48 1 0 -1.953487 1.072982 4.832853 49 6 0 -1.965290 1.700810 2.814640 50 8 0 -2.889631 2.239277 2.236826 51 6 0 -3.585340 0.043116 3.796219 52 1 0 -4.338701 0.827407 3.950201 53 1 0 -3.769058 -0.391124 2.800404 54 1 0 -3.726701 -0.743144 4.549957 55 8 0 -4.043556 0.421761 -1.513976 56 6 0 -4.406948 1.223702 -2.671755 57 6 0 -5.702345 0.576125 -3.140384 58 6 0 -3.328123 1.097390 -3.742455 59 6 0 -4.644096 2.668740 -2.252544 60 1 0 -5.527747 -0.475684 -3.412333 61 1 0 -6.455396 0.609942 -2.340342 62 1 0 -6.094275 1.107800 -4.019110 63 1 0 -2.395970 1.583026 -3.426949 64 1 0 -3.128006 0.034226 -3.953727 65 1 0 -3.676991 1.570199 -4.672242 66 1 0 -5.029989 3.239073 -3.110579 67 1 0 -5.388882 2.709577 -1.444333 68 1 0 -3.714099 3.132396 -1.902297 69 7 0 -2.594399 -0.366416 0.020760 70 6 0 -3.215968 -1.678809 0.024401 71 6 0 -2.545348 -2.549045 1.090053 72 1 0 -4.296448 -1.613964 0.231161 73 6 0 -3.004818 -2.444584 -1.313439 74 8 0 -1.397179 -2.080622 1.535548 75 8 0 -2.986141 -3.638239 1.388716 76 1 0 -3.589682 -3.374110 -1.249634 77 1 0 -3.415840 -1.834771 -2.131970 78 6 0 -1.547287 -2.758656 -1.527378 79 6 0 -1.023558 -4.011168 -1.179847 80 6 0 -0.641594 -1.758973 -1.919323 81 6 0 0.356228 -4.244980 -1.157682 82 1 0 -1.710013 -4.805669 -0.874286 83 6 0 0.734125 -1.973141 -1.884213 84 1 0 -1.013818 -0.777667 -2.230089 85 6 0 1.250070 -3.208047 -1.464518 86 1 0 0.761583 -5.222039 -0.880871 87 1 0 1.428959 -1.175032 -2.153678 88 8 0 2.576013 -3.419104 -1.311927 89 1 0 3.000331 -2.585510 -1.030905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0872117 0.0568430 0.0493393 Standard basis: def2TZVPP (5D, 7F) There are 2356 symmetry adapted cartesian basis functions of A symmetry. There are 2071 symmetry adapted basis functions of A symmetry. 2071 basis functions, 3164 primitive gaussians, 2356 cartesian basis functions 179 alpha electrons 179 beta electrons nuclear repulsion energy 7254.5270151137 Hartrees. NAtoms= 89 NActive= 89 NUniq= 89 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= 89. 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). Solvent : 2-Propanol, Eps= 19.264000 Eps(inf)= 1.897782 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 7254.5248347303 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 300700 NPrTT= 826134 LenC2= 223754 LenP2D= 418786. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 2071 RedAO= T EigKep= 3.12D-06 NBF= 2071 NBsUse= 2071 1.00D-06 EigRej= -1.00D+00 NBFU= 2071 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/scratch/gfernan/job_34061354/Gau-3209424.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 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Inv3: Mode=1 IEnd= 103300272. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 5119. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2767 1146. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 5119. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-14 for 2987 2909. Error on total polarization charges = 0.08840 SCF Done: E(RMN15) = -2342.16321586 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0440 SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.37 (included in total energy above) QCSCF skips out because SCF is already converged. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -37.88336 -18.86165 -18.84106 -18.82597 -18.81394 Alpha occ. eigenvalues -- -18.81162 -18.80995 -18.80228 -18.79755 -14.11365 Alpha occ. eigenvalues -- -10.20391 -10.17531 -10.17109 -10.13811 -10.11635 Alpha occ. eigenvalues -- -10.11508 -10.09361 -10.07985 -10.07174 -10.06913 Alpha occ. eigenvalues -- -10.06769 -10.05655 -10.05600 -10.05556 -10.05471 Alpha occ. eigenvalues -- -10.05429 -10.05420 -10.05151 -10.05125 -10.05051 Alpha occ. eigenvalues -- -10.05003 -10.04552 -10.04444 -10.04433 -10.04376 Alpha occ. eigenvalues -- -10.04348 -10.04302 -10.04241 -10.04236 -10.03929 Alpha occ. eigenvalues -- -10.03372 -10.03284 -10.03075 -10.03035 -10.02903 Alpha occ. eigenvalues -- -10.02781 -3.43850 -2.18185 -2.17644 -2.17518 Alpha occ. eigenvalues -- -2.14125 -1.18798 -1.18714 -1.18646 -1.16169 Alpha occ. eigenvalues -- -1.11937 -1.11721 -1.10275 -1.08989 -1.06972 Alpha occ. eigenvalues -- -1.02762 -1.02195 -0.96231 -0.91929 -0.90598 Alpha occ. eigenvalues -- -0.90203 -0.86074 -0.85568 -0.84876 -0.82739 Alpha occ. eigenvalues -- -0.82028 -0.80625 -0.79537 -0.79038 -0.78201 Alpha occ. eigenvalues -- -0.78006 -0.77247 -0.73464 -0.73270 -0.72510 Alpha occ. eigenvalues -- -0.71971 -0.71289 -0.70634 -0.68269 -0.67424 Alpha occ. eigenvalues -- -0.66598 -0.66331 -0.64751 -0.64046 -0.63630 Alpha occ. eigenvalues -- -0.61712 -0.61383 -0.60120 -0.59144 -0.58771 Alpha occ. eigenvalues -- -0.57854 -0.56987 -0.56470 -0.55907 -0.54969 Alpha occ. eigenvalues -- -0.54459 -0.54340 -0.53698 -0.52967 -0.52709 Alpha occ. eigenvalues -- -0.52384 -0.51527 -0.51503 -0.51245 -0.50631 Alpha occ. eigenvalues -- -0.50299 -0.49924 -0.49819 -0.49004 -0.48800 Alpha occ. eigenvalues -- -0.48502 -0.48420 -0.48296 -0.47986 -0.47123 Alpha occ. eigenvalues -- -0.46897 -0.46480 -0.46382 -0.46082 -0.45906 Alpha occ. eigenvalues -- -0.45691 -0.45567 -0.45448 -0.45181 -0.44928 Alpha occ. eigenvalues -- -0.44794 -0.43998 -0.43448 -0.42943 -0.42492 Alpha occ. eigenvalues -- -0.42344 -0.41863 -0.41677 -0.41511 -0.41147 Alpha occ. eigenvalues -- -0.40950 -0.40790 -0.40368 -0.40155 -0.39921 Alpha occ. eigenvalues -- -0.39762 -0.39720 -0.39617 -0.39315 -0.39192 Alpha occ. eigenvalues -- -0.38989 -0.38590 -0.37981 -0.37837 -0.37506 Alpha occ. eigenvalues -- -0.37269 -0.37089 -0.37002 -0.36790 -0.36309 Alpha occ. eigenvalues -- -0.35866 -0.35775 -0.35053 -0.34760 -0.34513 Alpha occ. eigenvalues -- -0.33045 -0.32843 -0.32425 -0.31794 -0.31184 Alpha occ. eigenvalues -- -0.30766 -0.29725 -0.28976 -0.28793 -0.27934 Alpha occ. eigenvalues -- -0.27703 -0.26854 -0.26186 -0.25919 Alpha virt. eigenvalues -- -0.04940 -0.00315 -0.00213 0.00234 0.00802 Alpha virt. eigenvalues -- 0.01035 0.01478 0.01875 0.03321 0.03531 Alpha virt. eigenvalues -- 0.04031 0.04655 0.05834 0.06863 0.07145 Alpha virt. eigenvalues -- 0.07786 0.08398 0.08623 0.09184 0.09504 Alpha virt. eigenvalues -- 0.09912 0.10309 0.10631 0.11006 0.11161 Alpha virt. eigenvalues -- 0.11245 0.11774 0.11896 0.12077 0.12787 Alpha virt. eigenvalues -- 0.12917 0.13279 0.13433 0.13752 0.14111 Alpha virt. eigenvalues -- 0.14175 0.14207 0.14710 0.14973 0.15059 Alpha virt. eigenvalues -- 0.15331 0.15910 0.16059 0.16158 0.16236 Alpha virt. eigenvalues -- 0.16630 0.16651 0.16979 0.17004 0.17263 Alpha virt. eigenvalues -- 0.17441 0.17509 0.17721 0.17870 0.18184 Alpha virt. eigenvalues -- 0.18337 0.18741 0.18988 0.19081 0.19142 Alpha virt. eigenvalues -- 0.19251 0.19689 0.19741 0.19932 0.20057 Alpha virt. eigenvalues -- 0.20235 0.20609 0.20647 0.20938 0.20971 Alpha virt. eigenvalues -- 0.21137 0.21272 0.21409 0.21623 0.22009 Alpha virt. eigenvalues -- 0.22098 0.22345 0.22753 0.22892 0.23175 Alpha virt. eigenvalues -- 0.23484 0.23717 0.23900 0.24229 0.24359 Alpha virt. eigenvalues -- 0.24724 0.24934 0.25255 0.25354 0.25448 Alpha virt. eigenvalues -- 0.25659 0.26115 0.26222 0.26465 0.26610 Alpha virt. eigenvalues -- 0.26767 0.26903 0.27307 0.27399 0.27908 Alpha virt. eigenvalues -- 0.28120 0.28342 0.28736 0.28776 0.29432 Alpha virt. eigenvalues -- 0.29527 0.29759 0.29841 0.30235 0.30682 Alpha virt. eigenvalues -- 0.30781 0.30954 0.31295 0.31432 0.31521 Alpha virt. eigenvalues -- 0.31822 0.32015 0.32199 0.32663 0.32738 Alpha virt. eigenvalues -- 0.33060 0.33424 0.33596 0.33816 0.34072 Alpha virt. eigenvalues -- 0.34450 0.34475 0.34826 0.34937 0.35105 Alpha virt. eigenvalues -- 0.35517 0.35623 0.36124 0.36201 0.36552 Alpha virt. eigenvalues -- 0.36809 0.36852 0.37235 0.37314 0.37538 Alpha virt. eigenvalues -- 0.37825 0.37889 0.38060 0.38443 0.38649 Alpha virt. eigenvalues -- 0.38840 0.39032 0.39331 0.39465 0.39919 Alpha virt. eigenvalues -- 0.40055 0.40305 0.40358 0.40691 0.40736 Alpha virt. eigenvalues -- 0.41196 0.41208 0.41465 0.41500 0.41767 Alpha virt. eigenvalues -- 0.41973 0.42373 0.42654 0.43041 0.43239 Alpha virt. eigenvalues -- 0.43539 0.43670 0.44026 0.44189 0.44633 Alpha virt. eigenvalues -- 0.44667 0.44786 0.45244 0.45401 0.45450 Alpha virt. eigenvalues -- 0.45526 0.45857 0.46106 0.46331 0.46482 Alpha virt. eigenvalues -- 0.46676 0.46944 0.47234 0.47321 0.47460 Alpha virt. eigenvalues -- 0.47552 0.47899 0.48224 0.48240 0.48429 Alpha virt. eigenvalues -- 0.48580 0.48722 0.48890 0.49050 0.49495 Alpha virt. eigenvalues -- 0.49595 0.49680 0.49809 0.50039 0.50151 Alpha virt. eigenvalues -- 0.50440 0.50616 0.50699 0.50855 0.50965 Alpha virt. eigenvalues -- 0.51162 0.51409 0.51571 0.51680 0.51821 Alpha virt. eigenvalues -- 0.51902 0.51996 0.52331 0.52438 0.52613 Alpha virt. eigenvalues -- 0.52663 0.52875 0.52999 0.53306 0.53419 Alpha virt. eigenvalues -- 0.53555 0.54061 0.54143 0.54400 0.54676 Alpha virt. eigenvalues -- 0.54926 0.55100 0.55260 0.55493 0.55674 Alpha virt. eigenvalues -- 0.56006 0.56295 0.56323 0.56580 0.56801 Alpha virt. eigenvalues -- 0.57174 0.57548 0.57559 0.57693 0.57918 Alpha virt. eigenvalues -- 0.58458 0.58551 0.58684 0.58984 0.59026 Alpha virt. eigenvalues -- 0.59554 0.59674 0.59923 0.60233 0.60789 Alpha virt. eigenvalues -- 0.60989 0.61276 0.61560 0.61761 0.61922 Alpha virt. eigenvalues -- 0.62085 0.62401 0.62630 0.62844 0.63051 Alpha virt. eigenvalues -- 0.63186 0.63343 0.63661 0.64113 0.64283 Alpha virt. eigenvalues -- 0.64621 0.64681 0.65054 0.65255 0.65757 Alpha virt. eigenvalues -- 0.65946 0.66191 0.66679 0.66845 0.67054 Alpha virt. eigenvalues -- 0.67275 0.67628 0.67967 0.67973 0.68327 Alpha virt. eigenvalues -- 0.68528 0.68575 0.69320 0.69497 0.69660 Alpha virt. eigenvalues -- 0.69868 0.70040 0.70454 0.70687 0.71113 Alpha virt. eigenvalues -- 0.71455 0.71913 0.72128 0.72417 0.72769 Alpha virt. eigenvalues -- 0.72869 0.73002 0.73318 0.73848 0.73959 Alpha virt. eigenvalues -- 0.74115 0.74291 0.74464 0.74819 0.75174 Alpha virt. eigenvalues -- 0.75366 0.75836 0.76163 0.76479 0.76533 Alpha virt. eigenvalues -- 0.76657 0.76950 0.77568 0.77833 0.78181 Alpha virt. eigenvalues -- 0.78236 0.78551 0.79301 0.79559 0.79736 Alpha virt. eigenvalues -- 0.79798 0.80146 0.80269 0.80831 0.81202 Alpha virt. eigenvalues -- 0.81468 0.81704 0.82027 0.82489 0.82752 Alpha virt. eigenvalues -- 0.82893 0.83065 0.83411 0.83533 0.84123 Alpha virt. eigenvalues -- 0.84271 0.84489 0.84505 0.85119 0.85223 Alpha virt. eigenvalues -- 0.85746 0.85805 0.86196 0.86664 0.87150 Alpha virt. eigenvalues -- 0.87465 0.87581 0.87809 0.88244 0.88345 Alpha virt. eigenvalues -- 0.88636 0.88921 0.89181 0.89877 0.89979 Alpha virt. eigenvalues -- 0.90479 0.90571 0.91174 0.91233 0.91586 Alpha virt. eigenvalues -- 0.91844 0.91991 0.92320 0.92592 0.92764 Alpha virt. eigenvalues -- 0.93134 0.93180 0.93536 0.93829 0.94057 Alpha virt. eigenvalues -- 0.94567 0.94749 0.95091 0.95520 0.95717 Alpha virt. eigenvalues -- 0.95902 0.96081 0.96564 0.97027 0.97179 Alpha virt. eigenvalues -- 0.97457 0.97864 0.98045 0.98226 0.98329 Alpha virt. eigenvalues -- 0.98409 0.98686 0.98901 0.99276 0.99573 Alpha virt. eigenvalues -- 0.99943 1.00055 1.00429 1.00582 1.00801 Alpha virt. eigenvalues -- 1.01238 1.01504 1.01616 1.01930 1.02220 Alpha virt. eigenvalues -- 1.02620 1.02928 1.03127 1.03397 1.03650 Alpha virt. eigenvalues -- 1.03911 1.04197 1.04474 1.04757 1.04903 Alpha virt. eigenvalues -- 1.05211 1.05411 1.05617 1.05730 1.06209 Alpha virt. eigenvalues -- 1.06387 1.06581 1.07020 1.07134 1.07345 Alpha virt. eigenvalues -- 1.07460 1.07632 1.08035 1.08122 1.08364 Alpha virt. eigenvalues -- 1.08692 1.08856 1.08977 1.09426 1.09728 Alpha virt. eigenvalues -- 1.09911 1.10279 1.10719 1.11069 1.11329 Alpha virt. eigenvalues -- 1.11384 1.11891 1.12024 1.12250 1.12923 Alpha virt. eigenvalues -- 1.13128 1.13221 1.13602 1.13676 1.14118 Alpha virt. eigenvalues -- 1.14317 1.14723 1.15042 1.15266 1.15729 Alpha virt. eigenvalues -- 1.16002 1.16048 1.16632 1.16773 1.16987 Alpha virt. eigenvalues -- 1.17269 1.17442 1.17661 1.17831 1.18401 Alpha virt. eigenvalues -- 1.18587 1.18791 1.19080 1.19343 1.19589 Alpha virt. eigenvalues -- 1.19910 1.20172 1.20314 1.20602 1.20807 Alpha virt. eigenvalues -- 1.20900 1.21273 1.21565 1.21769 1.22056 Alpha virt. eigenvalues -- 1.22296 1.22553 1.22611 1.23046 1.23385 Alpha virt. eigenvalues -- 1.23467 1.23808 1.24327 1.24645 1.24852 Alpha virt. eigenvalues -- 1.25107 1.25111 1.25428 1.25682 1.26104 Alpha virt. eigenvalues -- 1.26123 1.26215 1.26894 1.27335 1.27359 Alpha virt. eigenvalues -- 1.27692 1.27739 1.28131 1.28529 1.28982 Alpha virt. eigenvalues -- 1.29103 1.29458 1.29623 1.29896 1.30105 Alpha virt. eigenvalues -- 1.30695 1.31119 1.31395 1.31566 1.31874 Alpha virt. eigenvalues -- 1.31965 1.32457 1.32648 1.32710 1.33133 Alpha virt. eigenvalues -- 1.33538 1.33677 1.34152 1.34303 1.34596 Alpha virt. eigenvalues -- 1.34902 1.35050 1.35448 1.35861 1.35940 Alpha virt. eigenvalues -- 1.36054 1.36408 1.36543 1.36938 1.37250 Alpha virt. eigenvalues -- 1.37367 1.37580 1.37919 1.38346 1.38578 Alpha virt. eigenvalues -- 1.38678 1.38892 1.38954 1.39552 1.39744 Alpha virt. eigenvalues -- 1.39963 1.40180 1.40333 1.40790 1.41014 Alpha virt. eigenvalues -- 1.41253 1.41407 1.41541 1.41627 1.42177 Alpha virt. eigenvalues -- 1.42294 1.42638 1.42776 1.43034 1.43467 Alpha virt. eigenvalues -- 1.43633 1.43922 1.44311 1.44505 1.45048 Alpha virt. eigenvalues -- 1.45361 1.45924 1.46059 1.46481 1.46699 Alpha virt. eigenvalues -- 1.46972 1.47210 1.47418 1.47690 1.48046 Alpha virt. eigenvalues -- 1.48239 1.48557 1.48749 1.49168 1.49291 Alpha virt. eigenvalues -- 1.49415 1.49566 1.49674 1.50314 1.50472 Alpha virt. eigenvalues -- 1.50695 1.50910 1.51001 1.51385 1.51606 Alpha virt. eigenvalues -- 1.51805 1.51950 1.52574 1.52720 1.52838 Alpha virt. eigenvalues -- 1.52971 1.53259 1.53676 1.54062 1.54277 Alpha virt. eigenvalues -- 1.54508 1.54683 1.54841 1.55180 1.55442 Alpha virt. eigenvalues -- 1.55529 1.55817 1.56146 1.56243 1.56647 Alpha virt. eigenvalues -- 1.56949 1.56993 1.57357 1.57798 1.57962 Alpha virt. eigenvalues -- 1.58271 1.58886 1.59108 1.59256 1.59457 Alpha virt. eigenvalues -- 1.59730 1.60019 1.60100 1.60458 1.60998 Alpha virt. eigenvalues -- 1.61265 1.61429 1.61514 1.61700 1.62291 Alpha virt. eigenvalues -- 1.62482 1.62559 1.62842 1.63070 1.63384 Alpha virt. eigenvalues -- 1.63558 1.63651 1.63680 1.64279 1.64787 Alpha virt. eigenvalues -- 1.65015 1.65587 1.65688 1.65792 1.65936 Alpha virt. eigenvalues -- 1.65995 1.66440 1.66870 1.67632 1.67970 Alpha virt. eigenvalues -- 1.68145 1.68637 1.68946 1.69004 1.69462 Alpha virt. eigenvalues -- 1.69743 1.69884 1.70258 1.70535 1.70817 Alpha virt. eigenvalues -- 1.71507 1.71584 1.72186 1.72441 1.73073 Alpha virt. eigenvalues -- 1.73224 1.73503 1.73601 1.73987 1.74261 Alpha virt. eigenvalues -- 1.74575 1.75199 1.75287 1.75739 1.76063 Alpha virt. eigenvalues -- 1.76346 1.76680 1.76825 1.77221 1.77557 Alpha virt. eigenvalues -- 1.77962 1.78527 1.78924 1.79150 1.79538 Alpha virt. eigenvalues -- 1.79751 1.80098 1.80308 1.80687 1.81074 Alpha virt. eigenvalues -- 1.81642 1.81957 1.82420 1.83037 1.83654 Alpha virt. eigenvalues -- 1.84063 1.84530 1.84636 1.84848 1.85359 Alpha virt. eigenvalues -- 1.85805 1.86118 1.86829 1.87038 1.87500 Alpha virt. eigenvalues -- 1.87821 1.88151 1.88429 1.88779 1.89696 Alpha virt. eigenvalues -- 1.90021 1.90395 1.91162 1.91185 1.91805 Alpha virt. eigenvalues -- 1.92025 1.92736 1.93307 1.93599 1.93936 Alpha virt. eigenvalues -- 1.94339 1.94652 1.94937 1.95129 1.95891 Alpha virt. eigenvalues -- 1.95999 1.96796 1.97308 1.97599 1.97937 Alpha virt. eigenvalues -- 1.98377 2.00183 2.00387 2.00526 2.01126 Alpha virt. eigenvalues -- 2.02309 2.02570 2.02796 2.03070 2.03215 Alpha virt. eigenvalues -- 2.03392 2.04239 2.04316 2.04548 2.04697 Alpha virt. eigenvalues -- 2.05414 2.05516 2.06235 2.06546 2.06893 Alpha virt. eigenvalues -- 2.07393 2.07660 2.07758 2.07963 2.08421 Alpha virt. eigenvalues -- 2.08960 2.09222 2.09472 2.09817 2.09965 Alpha virt. eigenvalues -- 2.10637 2.10772 2.11645 2.11803 2.11890 Alpha virt. eigenvalues -- 2.12633 2.13093 2.13202 2.13779 2.14288 Alpha virt. eigenvalues -- 2.14468 2.15244 2.15391 2.15601 2.16142 Alpha virt. eigenvalues -- 2.16813 2.17334 2.17654 2.17906 2.18669 Alpha virt. eigenvalues -- 2.18839 2.19413 2.20102 2.20516 2.20754 Alpha virt. eigenvalues -- 2.20995 2.21515 2.21877 2.22245 2.22860 Alpha virt. eigenvalues -- 2.23532 2.23631 2.23895 2.24415 2.24674 Alpha virt. eigenvalues -- 2.25050 2.25104 2.25410 2.25709 2.26503 Alpha virt. eigenvalues -- 2.26646 2.27183 2.27553 2.27955 2.28475 Alpha virt. eigenvalues -- 2.28605 2.29028 2.29284 2.29880 2.30613 Alpha virt. eigenvalues -- 2.31058 2.31517 2.32347 2.32717 2.33225 Alpha virt. eigenvalues -- 2.34046 2.34538 2.35250 2.35441 2.36035 Alpha virt. eigenvalues -- 2.36526 2.36821 2.37398 2.37955 2.38490 Alpha virt. eigenvalues -- 2.38748 2.39276 2.40088 2.40886 2.41371 Alpha virt. eigenvalues -- 2.41492 2.42514 2.42943 2.43181 2.43473 Alpha virt. eigenvalues -- 2.43938 2.44355 2.44810 2.45220 2.46095 Alpha virt. eigenvalues -- 2.46269 2.46744 2.47122 2.47307 2.47710 Alpha virt. eigenvalues -- 2.47915 2.48606 2.48647 2.49138 2.49319 Alpha virt. eigenvalues -- 2.49559 2.49988 2.50573 2.51095 2.51518 Alpha virt. eigenvalues -- 2.51881 2.52144 2.52526 2.53083 2.53575 Alpha virt. eigenvalues -- 2.54021 2.54472 2.55115 2.55466 2.55946 Alpha virt. eigenvalues -- 2.56103 2.56509 2.57048 2.57275 2.57652 Alpha virt. eigenvalues -- 2.58223 2.58554 2.59253 2.59771 2.60020 Alpha virt. eigenvalues -- 2.60516 2.61142 2.61321 2.61948 2.62305 Alpha virt. eigenvalues -- 2.62717 2.62974 2.63250 2.63318 2.64062 Alpha virt. eigenvalues -- 2.64330 2.64817 2.65126 2.65548 2.66108 Alpha virt. eigenvalues -- 2.66631 2.67032 2.67406 2.67547 2.68121 Alpha virt. eigenvalues -- 2.68247 2.68532 2.68834 2.69099 2.69486 Alpha virt. eigenvalues -- 2.69648 2.69980 2.70385 2.70837 2.71331 Alpha virt. eigenvalues -- 2.71716 2.72471 2.72688 2.72841 2.73337 Alpha virt. eigenvalues -- 2.73577 2.73704 2.73968 2.74393 2.74761 Alpha virt. eigenvalues -- 2.74915 2.75114 2.75579 2.75859 2.76065 Alpha virt. eigenvalues -- 2.76404 2.76647 2.76801 2.76983 2.77271 Alpha virt. eigenvalues -- 2.77651 2.77936 2.78054 2.78486 2.78704 Alpha virt. eigenvalues -- 2.78917 2.79192 2.79299 2.79464 2.79733 Alpha virt. eigenvalues -- 2.79857 2.80779 2.80942 2.81156 2.81406 Alpha virt. eigenvalues -- 2.81582 2.82046 2.82294 2.82667 2.82903 Alpha virt. eigenvalues -- 2.83193 2.83208 2.83625 2.84291 2.84533 Alpha virt. eigenvalues -- 2.84655 2.84748 2.85115 2.85452 2.85796 Alpha virt. eigenvalues -- 2.86050 2.86400 2.86862 2.87124 2.87362 Alpha virt. eigenvalues -- 2.87720 2.88125 2.88363 2.88449 2.88727 Alpha virt. eigenvalues -- 2.89250 2.89439 2.89624 2.89880 2.90224 Alpha virt. eigenvalues -- 2.90564 2.90984 2.91478 2.91683 2.91955 Alpha virt. eigenvalues -- 2.92523 2.92696 2.93026 2.93143 2.93401 Alpha virt. eigenvalues -- 2.93547 2.93815 2.94199 2.94629 2.95154 Alpha virt. eigenvalues -- 2.95347 2.95391 2.95718 2.95859 2.96136 Alpha virt. eigenvalues -- 2.96247 2.96644 2.96786 2.96916 2.97396 Alpha virt. eigenvalues -- 2.97571 2.97660 2.98074 2.98310 2.98461 Alpha virt. eigenvalues -- 2.98792 2.99029 2.99135 2.99487 2.99941 Alpha virt. eigenvalues -- 3.00253 3.00369 3.00549 3.00925 3.01131 Alpha virt. eigenvalues -- 3.01459 3.01556 3.01795 3.02226 3.02500 Alpha virt. eigenvalues -- 3.02761 3.02878 3.03101 3.03311 3.03531 Alpha virt. eigenvalues -- 3.03977 3.04138 3.04317 3.04704 3.04897 Alpha virt. eigenvalues -- 3.05108 3.05393 3.05685 3.06036 3.06492 Alpha virt. eigenvalues -- 3.06761 3.07261 3.07325 3.07391 3.07618 Alpha virt. eigenvalues -- 3.07941 3.08228 3.08430 3.08759 3.08996 Alpha virt. eigenvalues -- 3.09359 3.09439 3.09714 3.10177 3.10338 Alpha virt. eigenvalues -- 3.10401 3.10691 3.10949 3.11202 3.11374 Alpha virt. eigenvalues -- 3.11552 3.11789 3.12209 3.12450 3.12656 Alpha virt. eigenvalues -- 3.13055 3.13654 3.13755 3.13942 3.14268 Alpha virt. eigenvalues -- 3.14613 3.14850 3.15112 3.15350 3.15654 Alpha virt. eigenvalues -- 3.15917 3.16197 3.16638 3.17030 3.17333 Alpha virt. eigenvalues -- 3.17534 3.17759 3.17851 3.18053 3.18544 Alpha virt. eigenvalues -- 3.18738 3.19139 3.19518 3.19658 3.19762 Alpha virt. eigenvalues -- 3.20006 3.20255 3.20558 3.20696 3.21094 Alpha virt. eigenvalues -- 3.21735 3.21975 3.22170 3.22240 3.22387 Alpha virt. eigenvalues -- 3.22542 3.22913 3.23070 3.23179 3.23707 Alpha virt. eigenvalues -- 3.23986 3.24333 3.24588 3.24850 3.25048 Alpha virt. eigenvalues -- 3.25444 3.25515 3.26005 3.26243 3.26478 Alpha virt. eigenvalues -- 3.26688 3.26880 3.27132 3.27400 3.27522 Alpha virt. eigenvalues -- 3.27937 3.28096 3.28649 3.28986 3.29274 Alpha virt. eigenvalues -- 3.29492 3.29924 3.30055 3.30471 3.30599 Alpha virt. eigenvalues -- 3.30834 3.31241 3.31388 3.31878 3.32248 Alpha virt. eigenvalues -- 3.32433 3.32593 3.32943 3.33092 3.33307 Alpha virt. eigenvalues -- 3.33737 3.33885 3.34010 3.34424 3.34660 Alpha virt. eigenvalues -- 3.34915 3.35157 3.35388 3.35615 3.35968 Alpha virt. eigenvalues -- 3.36051 3.36489 3.36685 3.36989 3.37250 Alpha virt. eigenvalues -- 3.37571 3.37742 3.38113 3.38348 3.38365 Alpha virt. eigenvalues -- 3.38687 3.38946 3.39064 3.39359 3.39654 Alpha virt. eigenvalues -- 3.40020 3.40188 3.40788 3.40927 3.41156 Alpha virt. eigenvalues -- 3.41538 3.41621 3.41736 3.42397 3.42475 Alpha virt. eigenvalues -- 3.42725 3.42805 3.42973 3.43239 3.43677 Alpha virt. eigenvalues -- 3.43902 3.44275 3.44651 3.44778 3.44960 Alpha virt. eigenvalues -- 3.45508 3.45726 3.46024 3.46191 3.46266 Alpha virt. eigenvalues -- 3.46711 3.46945 3.47016 3.47257 3.47734 Alpha virt. eigenvalues -- 3.48050 3.48167 3.48264 3.48473 3.48726 Alpha virt. eigenvalues -- 3.48746 3.49256 3.49428 3.49977 3.50254 Alpha virt. eigenvalues -- 3.50335 3.50595 3.50720 3.51233 3.51486 Alpha virt. eigenvalues -- 3.51691 3.52027 3.52222 3.52579 3.52856 Alpha virt. eigenvalues -- 3.52994 3.53116 3.53492 3.53734 3.54472 Alpha virt. eigenvalues -- 3.55054 3.55412 3.55923 3.56132 3.56251 Alpha virt. eigenvalues -- 3.56515 3.57025 3.57269 3.57742 3.58166 Alpha virt. eigenvalues -- 3.58215 3.58481 3.59045 3.59301 3.59395 Alpha virt. eigenvalues -- 3.60034 3.60311 3.60587 3.60619 3.60829 Alpha virt. eigenvalues -- 3.61315 3.61692 3.61978 3.62162 3.62360 Alpha virt. eigenvalues -- 3.62744 3.62806 3.63269 3.63684 3.63946 Alpha virt. eigenvalues -- 3.64110 3.64849 3.65279 3.65358 3.65929 Alpha virt. eigenvalues -- 3.65978 3.66382 3.66539 3.67077 3.67690 Alpha virt. eigenvalues -- 3.67822 3.68309 3.68428 3.68538 3.68609 Alpha virt. eigenvalues -- 3.68856 3.69169 3.69503 3.70056 3.70232 Alpha virt. eigenvalues -- 3.70556 3.70612 3.71139 3.71352 3.71811 Alpha virt. eigenvalues -- 3.72001 3.72363 3.72546 3.72932 3.73127 Alpha virt. eigenvalues -- 3.73503 3.74217 3.74901 3.75047 3.75401 Alpha virt. eigenvalues -- 3.75447 3.75955 3.76343 3.76422 3.77234 Alpha virt. eigenvalues -- 3.77385 3.77733 3.78125 3.78853 3.79304 Alpha virt. eigenvalues -- 3.79453 3.79881 3.80063 3.80467 3.80794 Alpha virt. eigenvalues -- 3.81054 3.81304 3.82018 3.82243 3.82420 Alpha virt. eigenvalues -- 3.82533 3.82995 3.83329 3.83654 3.84067 Alpha virt. eigenvalues -- 3.84690 3.84991 3.85221 3.85587 3.85906 Alpha virt. eigenvalues -- 3.86286 3.86353 3.86612 3.86952 3.87294 Alpha virt. eigenvalues -- 3.87613 3.87970 3.88309 3.88438 3.88847 Alpha virt. eigenvalues -- 3.89393 3.90005 3.90198 3.90210 3.90383 Alpha virt. eigenvalues -- 3.91171 3.91304 3.91842 3.92165 3.92319 Alpha virt. eigenvalues -- 3.92425 3.93025 3.93130 3.93233 3.93692 Alpha virt. eigenvalues -- 3.94033 3.94489 3.94680 3.94996 3.95277 Alpha virt. eigenvalues -- 3.95425 3.95499 3.95804 3.96006 3.96349 Alpha virt. eigenvalues -- 3.96619 3.96908 3.97132 3.97371 3.98154 Alpha virt. eigenvalues -- 3.98475 3.98846 3.99130 3.99382 3.99788 Alpha virt. eigenvalues -- 3.99923 4.00145 4.00569 4.01132 4.01275 Alpha virt. eigenvalues -- 4.01836 4.01914 4.02026 4.02397 4.02739 Alpha virt. eigenvalues -- 4.03192 4.03392 4.03599 4.03889 4.03935 Alpha virt. eigenvalues -- 4.04431 4.04698 4.04943 4.05473 4.06100 Alpha virt. eigenvalues -- 4.06161 4.06370 4.06749 4.06785 4.07124 Alpha virt. eigenvalues -- 4.07184 4.07621 4.07970 4.07986 4.08379 Alpha virt. eigenvalues -- 4.08616 4.08957 4.09158 4.09498 4.09610 Alpha virt. eigenvalues -- 4.09835 4.10185 4.10456 4.10970 4.11043 Alpha virt. eigenvalues -- 4.11223 4.11639 4.11891 4.12339 4.12650 Alpha virt. eigenvalues -- 4.12822 4.13017 4.13382 4.13533 4.14126 Alpha virt. eigenvalues -- 4.14384 4.14528 4.14753 4.14815 4.15102 Alpha virt. eigenvalues -- 4.15166 4.15481 4.15740 4.16182 4.16466 Alpha virt. eigenvalues -- 4.16847 4.17165 4.17326 4.17861 4.18183 Alpha virt. eigenvalues -- 4.18458 4.19098 4.19382 4.19454 4.19726 Alpha virt. eigenvalues -- 4.19990 4.20277 4.20606 4.20735 4.21240 Alpha virt. eigenvalues -- 4.21399 4.21921 4.22223 4.22595 4.22806 Alpha virt. eigenvalues -- 4.23135 4.23652 4.23815 4.23913 4.24806 Alpha virt. eigenvalues -- 4.24965 4.25611 4.26124 4.26507 4.26819 Alpha virt. eigenvalues -- 4.27494 4.28023 4.28601 4.28649 4.29189 Alpha virt. eigenvalues -- 4.29370 4.29843 4.30468 4.31081 4.31278 Alpha virt. eigenvalues -- 4.31651 4.31876 4.32062 4.32341 4.32547 Alpha virt. eigenvalues -- 4.32985 4.33034 4.33286 4.33758 4.33815 Alpha virt. eigenvalues -- 4.34172 4.34633 4.35078 4.35929 4.36255 Alpha virt. eigenvalues -- 4.36574 4.36794 4.37941 4.38243 4.39005 Alpha virt. eigenvalues -- 4.39289 4.39716 4.40698 4.40819 4.41060 Alpha virt. eigenvalues -- 4.41718 4.42328 4.42374 4.42473 4.43187 Alpha virt. eigenvalues -- 4.43459 4.43812 4.44473 4.44773 4.45198 Alpha virt. eigenvalues -- 4.46215 4.46426 4.46776 4.47082 4.48254 Alpha virt. eigenvalues -- 4.48488 4.48628 4.49027 4.49887 4.49982 Alpha virt. eigenvalues -- 4.50033 4.50726 4.51056 4.51196 4.51725 Alpha virt. eigenvalues -- 4.52128 4.52270 4.52960 4.53144 4.53443 Alpha virt. eigenvalues -- 4.53665 4.54109 4.54620 4.55278 4.55377 Alpha virt. eigenvalues -- 4.55970 4.56136 4.56687 4.57043 4.57112 Alpha virt. eigenvalues -- 4.57446 4.57996 4.58332 4.58992 4.59130 Alpha virt. eigenvalues -- 4.59664 4.59780 4.60062 4.60556 4.60820 Alpha virt. eigenvalues -- 4.61473 4.61805 4.62065 4.62398 4.62780 Alpha virt. eigenvalues -- 4.63224 4.63334 4.64025 4.64191 4.64322 Alpha virt. eigenvalues -- 4.64637 4.64775 4.65109 4.65309 4.65534 Alpha virt. eigenvalues -- 4.66383 4.66583 4.67124 4.67317 4.67468 Alpha virt. eigenvalues -- 4.67946 4.68476 4.68814 4.69113 4.69468 Alpha virt. eigenvalues -- 4.69706 4.70617 4.70946 4.71075 4.71514 Alpha virt. eigenvalues -- 4.71987 4.72154 4.72552 4.72902 4.73454 Alpha virt. eigenvalues -- 4.73644 4.74122 4.74161 4.74841 4.75713 Alpha virt. eigenvalues -- 4.76135 4.76504 4.76686 4.77067 4.77863 Alpha virt. eigenvalues -- 4.78127 4.79171 4.79980 4.80249 4.81003 Alpha virt. eigenvalues -- 4.81157 4.81622 4.81919 4.82234 4.83446 Alpha virt. eigenvalues -- 4.83542 4.84200 4.84469 4.84788 4.85391 Alpha virt. eigenvalues -- 4.86072 4.86624 4.87083 4.87380 4.87914 Alpha virt. eigenvalues -- 4.88342 4.88785 4.89481 4.90166 4.90417 Alpha virt. eigenvalues -- 4.90618 4.90938 4.91528 4.91708 4.92351 Alpha virt. eigenvalues -- 4.92762 4.93207 4.93427 4.94072 4.94250 Alpha virt. eigenvalues -- 4.94467 4.94960 4.95461 4.95764 4.96085 Alpha virt. eigenvalues -- 4.97524 4.97853 4.98989 4.99437 5.00361 Alpha virt. eigenvalues -- 5.00927 5.01364 5.01734 5.02129 5.02194 Alpha virt. eigenvalues -- 5.02838 5.03194 5.03725 5.04911 5.05296 Alpha virt. eigenvalues -- 5.05561 5.05971 5.07181 5.07577 5.07677 Alpha virt. eigenvalues -- 5.07887 5.08719 5.09028 5.09180 5.09363 Alpha virt. eigenvalues -- 5.09862 5.10163 5.10399 5.10549 5.10578 Alpha virt. eigenvalues -- 5.10907 5.11231 5.11696 5.11961 5.12134 Alpha virt. eigenvalues -- 5.12480 5.12920 5.13253 5.13311 5.13672 Alpha virt. eigenvalues -- 5.13991 5.14566 5.14675 5.15267 5.15884 Alpha virt. eigenvalues -- 5.15959 5.16765 5.17120 5.17530 5.17974 Alpha virt. eigenvalues -- 5.18340 5.18614 5.18971 5.19392 5.19740 Alpha virt. eigenvalues -- 5.19853 5.20122 5.20724 5.20965 5.21211 Alpha virt. eigenvalues -- 5.21352 5.21522 5.21848 5.22010 5.22258 Alpha virt. eigenvalues -- 5.22870 5.23080 5.23617 5.23767 5.24261 Alpha virt. eigenvalues -- 5.24705 5.25230 5.25452 5.25704 5.25906 Alpha virt. eigenvalues -- 5.26674 5.27221 5.27576 5.28176 5.28903 Alpha virt. eigenvalues -- 5.29064 5.29545 5.29794 5.30137 5.30482 Alpha virt. eigenvalues -- 5.30675 5.31392 5.31631 5.31980 5.32625 Alpha virt. eigenvalues -- 5.33114 5.33443 5.34189 5.34914 5.35602 Alpha virt. eigenvalues -- 5.36058 5.37714 5.37986 5.38631 5.38796 Alpha virt. eigenvalues -- 5.39651 5.40092 5.40394 5.41041 5.41788 Alpha virt. eigenvalues -- 5.42276 5.42706 5.42904 5.44343 5.44608 Alpha virt. eigenvalues -- 5.45189 5.45481 5.46145 5.46468 5.46778 Alpha virt. eigenvalues -- 5.47108 5.47629 5.47819 5.47989 5.48776 Alpha virt. eigenvalues -- 5.49275 5.49420 5.49586 5.50307 5.50496 Alpha virt. eigenvalues -- 5.50902 5.51197 5.51526 5.51927 5.52218 Alpha virt. eigenvalues -- 5.52691 5.52842 5.53677 5.54164 5.54847 Alpha virt. eigenvalues -- 5.54880 5.55246 5.55911 5.56180 5.57022 Alpha virt. eigenvalues -- 5.57291 5.58171 5.58904 5.59551 5.60329 Alpha virt. eigenvalues -- 5.61911 5.62250 5.62559 5.63161 5.63873 Alpha virt. eigenvalues -- 5.64946 5.65805 5.66384 5.68085 5.69045 Alpha virt. eigenvalues -- 5.69947 5.71367 5.72015 5.73840 5.74251 Alpha virt. eigenvalues -- 5.75760 5.76962 5.77682 5.78158 5.80071 Alpha virt. eigenvalues -- 5.82869 5.85614 5.85942 5.87640 5.90301 Alpha virt. eigenvalues -- 5.92778 5.93456 5.94795 5.95114 5.96639 Alpha virt. eigenvalues -- 5.99658 6.00280 6.03532 6.03704 6.04975 Alpha virt. eigenvalues -- 6.05380 6.05959 6.07081 6.08546 6.13406 Alpha virt. eigenvalues -- 6.17854 6.21646 6.22577 6.23211 6.24784 Alpha virt. eigenvalues -- 6.25526 6.28358 6.30290 6.31711 6.35892 Alpha virt. eigenvalues -- 6.37242 6.38933 6.39561 6.41661 6.43964 Alpha virt. eigenvalues -- 6.47613 6.48738 6.50466 6.53470 6.56572 Alpha virt. eigenvalues -- 6.58975 6.61168 6.62336 6.63279 6.65289 Alpha virt. eigenvalues -- 6.66088 6.66820 6.68887 6.69546 6.72614 Alpha virt. eigenvalues -- 6.74041 6.75075 6.76817 6.77484 6.82556 Alpha virt. eigenvalues -- 6.86670 6.87597 6.90474 6.91778 6.92178 Alpha virt. eigenvalues -- 6.93966 6.95407 6.97091 6.99445 7.00406 Alpha virt. eigenvalues -- 7.03467 7.06745 7.12617 7.16090 7.17447 Alpha virt. eigenvalues -- 7.21675 7.23138 7.29267 7.33025 7.43657 Alpha virt. eigenvalues -- 21.86515 21.92462 21.98367 22.10770 22.14809 Alpha virt. eigenvalues -- 22.22256 22.25138 22.27389 22.29656 22.31311 Alpha virt. eigenvalues -- 22.32809 22.33955 22.37389 22.38804 22.40179 Alpha virt. eigenvalues -- 22.42023 22.43291 22.45476 22.46633 22.48618 Alpha virt. eigenvalues -- 22.50134 22.59781 22.67047 22.70470 22.72020 Alpha virt. eigenvalues -- 22.73058 22.73233 22.74220 22.75573 22.76751 Alpha virt. eigenvalues -- 22.80345 22.91098 22.92811 23.07721 23.13290 Alpha virt. eigenvalues -- 23.14801 31.69270 32.17326 42.35957 42.41837 Alpha virt. eigenvalues -- 42.47159 42.50554 42.51488 42.53031 42.56982 Alpha virt. eigenvalues -- 42.88793 106.64484 Condensed to atoms (all electrons): Mulliken charges: 1 1 Pd 0.228547 2 C 0.375019 3 O -0.373906 4 C -0.172344 5 C -0.200136 6 C 0.187688 7 C -0.131788 8 C -0.130948 9 H 0.260648 10 H 0.225662 11 C 0.382214 12 O -0.461287 13 O -0.467782 14 C -0.493813 15 H 0.256555 16 H 0.287154 17 C -0.255992 18 C 0.175699 19 H 0.246981 20 C -0.612561 21 H 0.228082 22 H 0.231870 23 H 0.218108 24 C -0.184247 25 C -0.175068 26 C -0.374586 27 C -0.223422 28 H 0.249324 29 C -0.167774 30 H 0.271863 31 C -0.081588 32 H 0.243189 33 H 0.261604 34 Na 0.690087 35 C -0.547223 36 H 0.193473 37 H 0.200899 38 H 0.176673 39 C -0.542675 40 H 0.173822 41 H 0.199871 42 H 0.199959 43 C -0.428160 44 H 0.253401 45 H 0.247269 46 C -0.326829 47 H 0.175187 48 H 0.247382 49 C 0.252749 50 O -0.326632 51 C -0.540518 52 H 0.191807 53 H 0.132779 54 H 0.197195 55 O -0.192426 56 C -0.120942 57 C -0.512160 58 C -0.545278 59 C -0.513058 60 H 0.200340 61 H 0.209189 62 H 0.203104 63 H 0.210288 64 H 0.202123 65 H 0.226193 66 H 0.206298 67 H 0.209462 68 H 0.198704 69 N -0.222719 70 C -0.185339 71 C 0.234452 72 H 0.292657 73 C -0.571887 74 O -0.480681 75 O -0.372652 76 H 0.267403 77 H 0.240080 78 C 0.053054 79 C -0.152593 80 C -0.129635 81 C -0.385777 82 H 0.244038 83 C -0.243611 84 H 0.214195 85 C 0.120046 86 H 0.269980 87 H 0.219541 88 O -0.336734 89 H 0.300867 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Pd 0.228547 2 C 0.375019 3 O -0.373906 4 C 0.088304 5 C 0.046845 6 C 0.187688 7 C 0.093874 8 C -0.130948 11 C 0.382214 12 O -0.461287 13 O -0.467782 14 C 0.049896 17 C -0.255992 18 C 0.175699 20 C 0.065499 24 C -0.184247 25 C 0.074256 26 C -0.102723 27 C 0.019767 29 C 0.093829 31 C -0.081588 34 Na 0.690087 35 C 0.023821 39 C 0.030977 43 C 0.072510 46 C 0.095740 49 C 0.252749 50 O -0.326632 51 C -0.018737 55 O -0.192426 56 C -0.120942 57 C 0.100473 58 C 0.093326 59 C 0.101406 69 N -0.222719 70 C 0.107318 71 C 0.234452 73 C -0.064404 74 O -0.480681 75 O -0.372652 78 C 0.053054 79 C 0.091444 80 C 0.084560 81 C -0.115797 83 C -0.024070 85 C 0.120046 88 O -0.035867 Electronic spatial extent (au): = 24908.2197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1803 Y= 2.2387 Z= -2.0868 Tot= 5.1808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -283.5192 YY= -295.9448 ZZ= -273.6259 XY= -6.5416 XZ= 23.7502 YZ= -6.8206 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8441 YY= -11.5815 ZZ= 10.7374 XY= -6.5416 XZ= 23.7502 YZ= -6.8206 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.2468 YYY= 5.6684 ZZZ= 106.2180 XYY= 42.2154 XXY= 16.3143 XXZ= -81.7632 XZZ= -41.8965 YZZ= 23.8959 YYZ= -2.1147 XYZ= -17.0866 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16998.9549 YYYY= -9258.4864 ZZZZ= -5863.0888 XXXY= -354.2692 XXXZ= 337.7427 YYYX= -113.1778 YYYZ= -300.0867 ZZZX= 50.2614 ZZZY= -134.6284 XXYY= -4899.8977 XXZZ= -3725.5032 YYZZ= -2671.7725 XXYZ= -59.6143 YYXZ= 209.7736 ZZXY= -150.2324 N-N= 7.254524834730D+03 E-N=-1.995297711815D+04 KE= 2.243417613800D+03 Unable to Open any file for archive entry. 1\1\GINC-EXP-1-20\SP\RMN15\def2TZVPP\C36H42N1Na1O8Pd1\GFERNAN\23-Sep-2 024\0\\# mn15/def2tzvpp scrf=(solvent=2-propanol,smd) scf=xqc guess=re ad geom=check\\SMD(2-propanol)-MN15/Def2-TZVPP//MN15/BS1\\0,1\Pd,0,0.8 768315988,-0.233708267,-0.9753466805\C,0,2.9154699814,0.5500119479,0.8 402024059\O,0,2.1550254244,1.5354978995,1.0292234594\C,0,-2.8918868468 ,4.1359265286,0.7276110551\C,0,-3.1869451878,2.9512878604,0.070761343\ C,0,-0.8591363717,2.4741190038,-0.3349211823\C,0,-0.5916295093,3.66479 61859,0.3834099827\C,0,-1.5580039805,4.5011351359,0.9331113639\H,0,-3. 7035479675,4.7711394133,1.0926318964\H,0,0.4578022345,3.9539790089,0.5 005508532\C,0,-1.9534260346,-0.443318648,-1.2225369516\O,0,-0.91119263 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2557,-2.9497128548,-1.2722090266\C,0,-1.1875277224,5.7409559231,1.6989 799118\H,0,-1.7789141332,6.6070909969,1.3664602679\H,0,-1.3812731262,5 .6120337064,2.7756142631\H,0,-0.1229334225,5.9842958075,1.5783247047\C ,0,-7.2582740981,-1.2810116081,2.1865929835\H,0,-8.1508963927,-1.50619 66142,1.586901884\H,0,-6.9411218494,-2.2098493221,2.6850539796\H,0,-7. 5520651138,-0.5745980752,2.9784043938\C,0,0.5483286367,2.0416109656,-2 .4959388462\H,0,0.4057138569,3.1042325285,-2.7635884913\H,0,-0.1733653 177,1.4340605668,-3.0526601369\C,0,2.1790878654,0.5503960816,-3.864427 8296\H,0,1.3985660757,-0.2139073772,-3.7036554101\H,0,1.9520448552,0.9 952218796,-4.8515714696\C,0,1.9799319033,1.6449815778,-2.8404709737\O, 0,2.9136177785,2.1772353992,-2.2719996436\C,0,3.5737906393,-0.04513204 49,-3.8095627172\H,0,4.3370565838,0.7271723011,-3.9749310919\H,0,3.755 4081424,-0.4708406065,-2.8096868905\H,0,3.7017001599,-0.8414673153,-4. 5550806381\O,0,4.0571379066,0.3856425842,1.4944283509\C,0,4.4356699905 ,1.1952813538,2.6419528687\C,0,5.7239920729,0.5354585617,3.1129955264\ C,0,3.3592984245,1.0953295529,3.7178936901\C,0,4.6906680611,2.63228828 04,2.20595152\H,0,5.5362767733,-0.510844116,3.3971758673\H,0,6.4743999 327,0.5503047293,2.3098988757\H,0,6.126365357,1.0714187507,3.984367490 9\H,0,2.4325821357,1.5900129232,3.4004324435\H,0,3.145684055,0.0373522 866,3.9416192073\H,0,3.7180139857,1.5735760938,4.6411296653\H,0,5.0874 473038,3.2067552127,3.0562278577\H,0,5.4328752154,2.6541754777,1.39463 83004\H,0,3.7656812514,3.1045845718,1.8539856004\N,0,2.591706856,-0.39 9713916,-0.0262366325\C,0,3.1955297816,-1.7203436156,-0.0176419636\C,0 ,2.5092280623,-2.5931039737,-1.0711769165\H,0,4.2759951424,-1.67237421 16,-0.2290289911\C,0,2.9791470558,-2.4684436206,1.3293304281\O,0,1.365 7941289,-2.114142626,-1.517643765\O,0,2.9341823173,-3.6913698946,-1.35 93925981\H,0,3.5511957346,-3.4064292665,1.2736698345\H,0,3.4014347029, -1.8552756482,2.1395791414\C,0,1.5183378787,-2.7604299204,1.5520176284 \C,0,0.9764811159,-4.0094992205,1.2202437213\C,0,0.6276771213,-1.74435 76987,1.9361860852\C,0,-0.406401823,-4.2248839501,1.2056746268\H,0,1.6 510155491,-4.8165100423,0.920984186\C,0,-0.7509240256,-1.9402989621,1. 9084409225\H,0,1.0142528529,-0.7648114704,2.2347433304\C,0,-1.28503381 5,-3.1726623459,1.5042850747\H,0,-0.8259207097,-5.1993626733,0.9411445 037\H,0,-1.4339245284,-1.1299633588,2.1715980726\O,0,-2.6142663214,-3. 3674564515,1.3588516641\H,0,-3.0283807469,-2.531347559,1.0701851385\\V ersion=ES64L-G16RevC.01\State=1-A\HF=-2342.1632159\RMSD=3.061e-09\Dipo le=-1.6295299,0.9118687,0.8171952\Quadrupole=0.8909791,-8.6319624,7.74 09832,4.950479,17.6978381,4.9959956\PG=C01 [X(C36H42N1Na1O8Pd1)]\\@ The archive entry for this job was punched. THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 21 hours 54 minutes 34.7 seconds. Elapsed time: 0 days 2 hours 45 minutes 26.4 seconds. File lengths (MBytes): RWF= 2780 Int= 0 D2E= 0 Chk= 289 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 23 00:42:46 2024.