Gaussian 16 GINC-EXP-1-45 WTGUO hexane opt TS ES64L-G16RevC.01 12-Oct-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 52 52 115 115 460 (5D, 7F) def2SVPP 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] C1[X(C18H24O8Rh2)] RPBE1PBE def2SVPP FTS #p opt=(calcfc,ts,modredundant,noeigen,maxstep=5,notrust) freq scrf=(solvent=dichloromethane,pcm) def2svpp em=gd3bj pbe1pbe 549.9987999999998 0 1 AuxInfo=1/0/N:2;3;5;9;12;15;17;21;25;29;33;34;35;36;38;40;45;49;4;6;8;10;11;13;14;16;1;7;18;19;20;22;23;24;26;27;28;30;31;32;37;39;41;42;43;44;46;47;48;50;51;52/rA:52nRhC0C0O0C0O0RhO0C0O0O0C0O0O0C0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.05,-.2876,-.3184;1.8114,-1.1546,-1.0993;1.7191,-2.3239,-1.8372;1.0159,.44,1.3363;.3613,1.0478,2.2319;-.8796,1.2672,2.2181;-2.0038,.5855,.6436;-2.2252,-1.2258,1.5839;-1.3693,-2.131,1.4032;-.3403,-2.0404,.6706;-1.6228,2.3359,-.3614;-.5868,2.4393,-1.0676;.275,1.5288,-1.2527;-2.9598,-.1677,-1.0177;-2.3073,-.7574,-1.9161;-1.0554,-.9641,-1.9045;-.317,3.7601,-1.7329;.4581,4.2942,-1.1558;.0727,3.6027,-2.7505;-1.227,4.3762,-1.7605;1.1408,1.5167,3.4293;1.2608,.6687,4.1263;2.1453,1.8483,3.1257;.6062,2.3248,3.9492;-1.5551,-3.428,2.1407;-1.253,-4.2761,1.5075;-.9032,-3.424,3.032;-2.5984,-3.5434,2.4676;-3.0549,-1.2316,-3.1307;-2.9949,-.4494,-3.9081;-2.5974,-2.1474,-3.5338;-4.1145,-1.4017,-2.8908;3.132,-.635,-.705;3.4068,.7387,-.7915;4.1078,-1.4962,-.181;4.6487,1.2311,-.4009;2.6278,1.4101,-1.1627;5.3398,-.9957,.2357;3.8919,-2.5644,-.0788;5.6167,.367,.1173;4.8599,2.3013,-.4859;6.0889,-1.6741,.6547;6.5859,.7591,.4399;1.4615,-.9865,-2.2698;2.9518,-3.1101,-2.3208;3.3979,-3.6191,-1.492;2.6523,-3.8245,-3.0589;3.6619,-2.4329,-2.7474;.3301,-2.8643,-2.2247;-.1999,-3.1522,-1.3409;-.2188,-2.1021,-2.7374;.4438,-3.7139,-2.8651; g16 Output=Shaw_ipr_TS.log nprocshared=16 mem=30GB #p opt=(calcfc,ts,modredundant,noeigen,maxstep=5,notrust) freq scrf=(s 1/5=1,8=5,9=1,10=4,11=1,18=120,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=202,11=2,25=1,30=1,70=2201,71=2,72=9,74=-13,124=41,140=1/1,2,3 4//1 5/5=2,38=5,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,8=5,9=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=202,11=2,25=1,30=1,70=2205,71=1,72=9,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7//1,2,3,16 1/5=1,8=5,9=1,11=1,18=20,26=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 hexane opt TS 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 103 12 12 16 12 16 103 16 12 16 16 12 16 16 12 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 12 1 1 1 12 1 1 1 102.9048000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 102.9048000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 1 1 1 2 2 2 3 3 3 4 5 5 6 7 7 7 8 9 9 11 12 12 14 15 15 17 17 17 21 21 21 25 25 25 29 29 29 33 33 34 34 35 35 36 36 38 38 40 45 45 45 49 49 49 2 4 7 10 13 16 3 33 44 44 45 49 5 6 21 7 8 11 14 9 10 25 12 13 17 15 16 29 18 19 20 22 23 24 26 27 28 30 31 32 34 35 36 37 38 39 40 41 40 42 43 46 47 48 50 51 52 2.1129 2.0495 2.4302 2.05 2.055 2.0482 1.3858 1.4729 1.2332 1.429 1.54 1.54 1.265 1.2602 1.5037 2.0513 2.0527 2.0541 2.0594 1.2588 1.2664 1.5036 1.258 1.2672 1.5033 1.2572 1.269 1.5031 1.1042 1.1009 1.0992 1.1043 1.1006 1.0995 1.1007 1.1042 1.0994 1.1045 1.1003 1.0996 1.4035 1.403 1.392 1.0933 1.3936 1.0946 1.3971 1.0941 1.3956 1.0941 1.0941 1.07 1.07 1.07 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 2 2 2 2 4 4 4 7 7 7 10 13 1 1 1 3 33 2 2 44 44 45 1 4 4 6 5 1 1 1 1 6 6 8 11 7 8 8 10 1 7 11 11 13 1 7 14 14 16 1 12 12 12 18 18 19 5 5 5 22 22 23 9 9 9 26 26 27 15 15 15 30 30 31 2 2 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 3 3 3 46 46 47 3 3 3 50 50 51 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 5 5 5 6 7 7 7 7 7 7 7 7 8 9 9 9 10 11 12 12 12 13 14 15 15 15 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 45 45 45 45 45 45 49 49 49 49 49 49 4 10 13 16 7 10 13 10 13 16 16 16 3 33 44 33 44 45 49 45 49 49 5 6 21 21 7 6 8 11 14 8 11 14 14 9 10 25 25 9 12 13 17 17 12 15 16 29 29 15 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 46 47 48 47 48 48 50 51 52 51 52 52 92.9324 89.2086 95.9317 91.613 87.201 90.2193 90.0947 87.4405 87.4179 88.2318 89.3375 89.9385 119.1772 120.2498 93.3463 119.9971 117.4135 123.0011 119.3501 121.8023 95.1423 117.6382 119.8894 125.8339 116.4457 117.7038 119.3558 87.7117 87.4481 87.463 86.6504 90.0418 89.4687 89.8131 90.1757 119.6939 125.7418 117.764 116.4779 119.6617 119.8279 125.6618 117.9294 116.3949 119.6156 120.4703 125.5851 117.8595 116.5348 119.0578 108.6431 110.3052 110.7917 107.6812 108.8471 110.4871 108.63 110.334 110.713 107.8353 108.5861 110.6555 110.3965 108.6494 110.7112 107.762 110.5298 108.7067 108.5591 110.5985 110.5975 108.0034 108.393 110.6005 120.2841 120.4644 119.1861 120.2388 118.8494 120.9104 120.4035 119.787 119.7961 120.229 119.7631 120.0006 120.0467 119.8101 120.1433 119.8605 120.0932 120.0431 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 2 4 10 6 8 2 4 10 6 8 1 1 1 7 7 1 1 1 7 7 7 16 13 14 11 7 16 13 14 11 4 2 2 1 1 4 2 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.1334 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.5455 185.1403 174.3621 174.9111 183.3545 179.494 179.4206 180.106 180.2869 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 4 4 4 10 10 10 13 13 13 16 16 16 2 7 10 13 4 4 4 4 10 10 10 10 13 13 13 13 16 16 16 16 2 4 7 16 2 4 7 16 2 7 10 13 1 1 33 33 1 1 3 3 44 44 2 2 2 44 44 44 49 49 49 2 2 2 44 44 44 45 45 45 1 1 4 21 4 4 4 6 6 6 5 5 5 1 6 14 1 6 14 1 8 11 7 7 8 25 8 8 8 10 10 10 7 7 11 17 11 11 11 13 13 13 7 7 14 29 14 14 14 16 16 16 2 2 35 35 2 2 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 11 11 12 12 12 12 12 12 12 12 14 14 15 15 15 15 15 15 15 15 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 16 16 16 16 3 3 3 3 33 33 33 33 33 33 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49 5 5 6 6 21 21 21 21 21 21 7 7 7 8 8 8 11 11 11 14 14 14 9 9 10 10 25 25 25 25 25 25 12 12 13 13 17 17 17 17 17 17 15 15 16 16 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 3 33 44 3 33 44 3 33 44 3 33 44 5 5 5 5 6 8 11 14 6 8 11 14 6 8 11 14 6 8 11 14 9 9 9 9 12 12 12 12 15 15 15 15 45 49 45 49 34 35 34 35 34 35 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52 6 21 7 7 22 23 24 22 23 24 1 8 11 9 9 9 12 12 12 15 15 15 10 25 1 1 26 27 28 26 27 28 13 17 1 1 18 19 20 18 19 20 16 29 1 1 30 31 32 30 31 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 43 147.5647 -23.7345 -148.3448 57.3856 -113.9136 121.4762 -122.0351 66.6658 -57.9445 -31.9293 156.7715 32.1613 -177.1608 -0.5153 -87.942 86.8948 0.5971 -89.5468 90.1663 -179.5089 90.9421 0.7982 -179.4887 -89.1639 -89.6241 -179.768 -0.0549 90.2699 -179.6423 90.2138 -90.0731 0.2517 178.9299 86.0002 -1.1881 -89.4477 -179.4426 -86.4845 0.7093 88.9421 176.6666 0.0175 87.477 -87.4011 -173.3758 7.8341 -2.0542 179.1557 -50.9805 126.0553 137.7919 -45.1724 61.2655 -121.6987 73.8233 -166.1767 -46.1767 136.29 -103.71 16.29 -107.367 12.633 132.633 -65.3204 54.6796 174.6796 -114.0548 5.9452 125.9452 115.8249 -124.1751 -4.1751 -0.0653 178.413 0.805 -177.6561 -81.8254 36.1849 159.0263 96.7812 -145.2085 -22.3671 -0.9115 86.5329 -88.3936 -0.7206 -88.4281 85.9348 -0.5837 87.1492 -87.223 -0.6287 -88.0833 86.8196 -0.0164 178.4594 1.0086 -177.4845 142.8353 -99.1955 20.1116 -38.5468 79.4224 -161.2706 1.382 -177.2074 -1.4474 177.1613 102.0418 -140.1435 -17.4819 -76.6788 41.1359 163.7975 0.8672 -177.4136 -0.5446 177.7566 93.441 -148.2333 -25.3589 -84.9963 33.3293 156.2038 179.0988 -0.4687 2.0253 -177.5421 -177.7233 0.947 -0.6553 178.0151 -1.9127 179.071 177.6457 -1.3706 -0.8327 179.2185 -179.5029 0.5483 0.4093 -178.9365 179.4233 0.0775 0.9619 -179.692 -179.0895 0.2567 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 490 A 460 A 856 490 3595.0081286296 52 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 102 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01598 0.00004 0.00006 0.00018 0.00023 0.00122 0.00202 0.00308 0.00540 0.00666 0.00701 0.00768 0.00792 0.00827 0.01085 0.01202 0.01287 0.01562 0.01792 0.01806 0.01852 0.02237 0.02270 0.02457 0.02512 0.02738 0.02887 0.02964 0.03279 0.03390 0.03429 0.03547 0.03588 0.03796 0.04048 0.04190 0.04260 0.04380 0.04482 0.04516 0.04719 0.05353 0.05369 0.05378 0.05388 0.05535 0.05562 0.05566 0.05605 0.05898 0.06192 0.06686 0.06996 0.07465 0.08296 0.08670 0.09435 0.09915 0.10483 0.10731 0.10887 0.11152 0.11519 0.11615 0.11730 0.11944 0.12198 0.12279 0.12283 0.12290 0.12295 0.12317 0.12422 0.12629 0.12854 0.13130 0.13191 0.13227 0.13348 0.13428 0.13657 0.13779 0.13790 0.13832 0.13868 0.13959 0.14229 0.14923 0.15036 0.16167 0.17079 0.18378 0.19120 0.19370 0.19626 0.21286 0.21545 0.21621 0.21909 0.21946 0.22216 0.22733 0.23066 0.26593 0.27676 0.30450 0.31997 0.32203 0.32216 0.32541 0.32934 0.33876 0.34209 0.34224 0.34242 0.34262 0.34945 0.34988 0.35051 0.35065 0.35306 0.35324 0.35361 0.35392 0.36180 0.36246 0.36386 0.36474 0.36591 0.39874 0.41003 0.41126 0.41436 0.41478 0.41594 0.42926 0.43484 0.48566 0.49193 0.52944 0.53846 0.53892 0.54040 0.56504 0.60120 0.64374 0.64619 0.65522 0.71803 2.53920 7.095602751e-11 0.00000000e+00 Linear search 1 2 0.00030526 0.00000012 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 3.92374 3.87608 4.61979 3.88094 3.87727 3.88196 2.66838 2.79029 2.48929 2.47896 2.84477 2.83774 2.39119 2.37958 2.84254 3.87873 3.88657 3.88152 3.88898 2.37727 2.39304 2.84274 2.37844 2.39193 2.84255 2.37417 2.39761 2.84178 2.07945 2.08700 2.07806 2.08718 2.07895 2.07837 2.08035 2.08676 2.07761 2.08139 2.08621 2.07692 2.64723 2.65075 2.63385 2.06489 2.63185 2.06723 2.63738 2.06780 2.63850 2.06778 2.06733 2.08831 2.08210 2.07752 2.08723 2.07157 2.08323 1.59907 1.61642 1.62334 1.64186 1.51726 1.54905 1.58124 1.52136 1.52189 1.52502 1.59661 1.54652 2.21393 2.00198 1.87459 2.06487 1.91907 2.13614 2.12993 1.97533 1.84959 2.00943 2.09609 2.19778 2.03169 2.05336 2.08484 1.52872 1.52436 1.52391 1.52031 1.57073 1.56546 1.56652 1.57184 2.08967 2.19681 2.05628 2.02983 2.09230 2.09013 2.19729 2.05458 2.03099 2.09147 2.09590 2.19423 2.06142 2.02736 2.08893 1.92700 1.89664 1.93094 1.88486 1.93007 1.89308 1.89536 1.92915 1.92984 1.88685 1.89014 1.93118 1.92582 1.89721 1.93272 1.88094 1.92927 1.89659 1.92232 1.89967 1.93420 1.87682 1.92546 1.90419 2.13400 2.06743 2.08049 2.09889 2.08609 2.09816 2.09999 2.08613 2.09701 2.10022 2.08675 2.09617 2.09905 2.08755 2.09657 2.08752 2.09789 2.09777 1.87866 1.93483 1.96686 1.87580 1.88417 1.92008 1.86963 1.95626 1.93304 1.89107 1.87970 1.93097 3.11633 3.24093 3.23976 3.04903 3.04827 3.14491 3.15027 3.15013 3.14154 3.14307 2.33120 -0.73405 -2.87280 0.78088 -2.28436 1.86007 -2.36925 0.84870 -1.29005 -0.81907 2.39887 0.26012 3.13877 -0.00614 -1.52858 1.51511 0.00789 -1.56480 1.57532 -3.13365 1.55954 -0.01315 3.12697 -1.58200 -1.57600 3.13450 -0.00857 1.56564 -3.12471 1.58579 -1.55728 0.01693 3.12490 1.52679 0.00853 -1.51515 -3.10868 -1.50902 0.00766 1.53381 3.11242 -0.02608 1.49403 -1.54901 -3.02715 -0.02503 0.03566 3.03778 -1.42226 1.66472 1.78872 -1.40749 0.69228 -2.50393 1.71758 -2.51866 -0.35796 2.85854 -1.37769 0.78300 -1.29347 0.75348 2.91417 -1.77472 0.29731 2.46312 -2.84883 -0.77680 1.38901 1.23684 -2.97431 -0.80851 -0.00235 3.10958 0.01218 -3.09942 -1.52280 0.54433 2.68885 1.59168 -2.62438 -0.47986 -0.01274 1.51157 -1.53684 0.02305 -1.50563 1.54350 0.01289 1.54182 -1.50731 -0.01452 -1.53903 1.50928 -0.02416 3.09182 0.00772 -3.10861 2.49120 -1.73287 0.34942 -0.67354 1.38558 -2.81532 -0.01110 3.10212 0.00037 -3.11319 2.56400 -1.65496 0.42161 -0.60324 1.46099 -2.74563 -0.00210 3.11879 0.02327 -3.09798 2.35980 -1.86982 0.22425 -0.80051 1.25304 -2.93607 3.10524 -0.02625 0.01865 -3.11283 -3.09141 0.03759 -0.00272 3.12628 -0.02157 3.12974 3.10984 -0.02204 -0.01042 3.13672 -3.13935 0.00779 0.00832 -3.13100 3.14015 0.00083 0.00765 -3.13621 -3.13952 -0.00020 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00006 0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00004 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 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0.00079 0.00079 0.00084 0.00076 -0.00001 -0.00002 0.00002 0.00003 -0.00051 -0.00055 -0.00052 -0.00052 -0.00056 -0.00053 0.00004 0.00011 -0.00003 -0.00009 -0.00078 -0.00081 -0.00073 -0.00073 -0.00076 -0.00067 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00004 -0.00005 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00004 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00005 -0.00002 -0.00002 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00005 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 0.00002 0.00001 0.00002 -0.00004 -0.00005 -0.00003 -0.00002 -0.00003 -0.00002 -0.00005 -0.00006 -0.00007 -0.00004 -0.00005 -0.00005 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00096 -0.00089 -0.00088 -0.00097 -0.00090 -0.00089 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00005 0.00002 0.00005 0.00082 0.00087 0.00079 0.00079 0.00084 0.00076 -0.00001 -0.00002 0.00002 0.00003 -0.00051 -0.00055 -0.00052 -0.00052 -0.00056 -0.00053 0.00004 0.00011 -0.00003 -0.00009 -0.00078 -0.00081 -0.00073 -0.00073 -0.00076 -0.00067 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 3.92373 3.87608 4.61979 3.88095 3.87727 3.88195 2.66839 2.79030 2.48926 2.47900 2.84473 2.83769 2.39119 2.37959 2.84254 3.87873 3.88657 3.88152 3.88898 2.37727 2.39304 2.84274 2.37843 2.39193 2.84255 2.37417 2.39762 2.84178 2.07945 2.08700 2.07806 2.08718 2.07894 2.07838 2.08034 2.08676 2.07761 2.08140 2.08621 2.07691 2.64723 2.65075 2.63385 2.06489 2.63185 2.06723 2.63738 2.06780 2.63850 2.06778 2.06733 2.08831 2.08210 2.07752 2.08722 2.07157 2.08323 1.59910 1.61643 1.62332 1.64182 1.51727 1.54905 1.58124 1.52136 1.52188 1.52502 1.59661 1.54652 2.21392 2.00198 1.87459 2.06488 1.91904 2.13609 2.12994 1.97529 1.84960 2.00947 2.09608 2.19778 2.03171 2.05333 2.08484 1.52872 1.52435 1.52392 1.52031 1.57073 1.56546 1.56651 1.57185 2.08967 2.19681 2.05626 2.02985 2.09229 2.09013 2.19729 2.05460 2.03098 2.09147 2.09590 2.19424 2.06143 2.02735 2.08893 1.92699 1.89664 1.93096 1.88483 1.93008 1.89310 1.89536 1.92918 1.92982 1.88690 1.89009 1.93118 1.92586 1.89720 1.93270 1.88097 1.92928 1.89655 1.92227 1.89970 1.93421 1.87681 1.92544 1.90423 2.13398 2.06745 2.08048 2.09890 2.08609 2.09816 2.09998 2.08614 2.09699 2.10022 2.08675 2.09618 2.09905 2.08755 2.09657 2.08752 2.09789 2.09777 1.87863 1.93484 1.96687 1.87580 1.88418 1.92007 1.86964 1.95625 1.93305 1.89106 1.87971 1.93097 3.11637 3.24092 3.23976 3.04902 3.04827 3.14489 3.15027 3.15012 3.14153 3.14307 2.33119 -0.73406 -2.87278 0.78087 -2.28437 1.86009 -2.36925 0.84869 -1.29003 -0.81908 2.39886 0.26014 3.13874 -0.00615 -1.52860 1.51510 0.00790 -1.56479 1.57533 -3.13364 1.55954 -0.01315 3.12697 -1.58199 -1.57599 3.13450 -0.00856 1.56566 -3.12470 1.58579 -1.55728 0.01695 3.12493 1.52678 0.00852 -1.51515 -3.10873 -1.50904 0.00765 1.53379 3.11243 -0.02608 1.49403 -1.54901 -3.02717 -0.02501 0.03564 3.03780 -1.42231 1.66467 1.78867 -1.40754 0.69222 -2.50399 1.71760 -2.51865 -0.35794 2.85850 -1.37774 0.78296 -1.29349 0.75345 2.91416 -1.77477 0.29725 2.46305 -2.84887 -0.77684 1.38896 1.23682 -2.97434 -0.80854 -0.00234 3.10957 0.01218 -3.09940 -1.52375 0.54344 2.68797 1.59071 -2.62528 -0.48075 -0.01276 1.51156 -1.53686 0.02306 -1.50562 1.54351 0.01289 1.54181 -1.50732 -0.01455 -1.53906 1.50925 -0.02418 3.09177 0.00774 -3.10856 2.49202 -1.73200 0.35021 -0.67275 1.38642 -2.81456 -0.01111 3.10210 0.00039 -3.11316 2.56350 -1.65551 0.42109 -0.60376 1.46042 -2.74616 -0.00206 3.11890 0.02325 -3.09807 2.35902 -1.87064 0.22351 -0.80124 1.25229 -2.93674 3.10523 -0.02625 0.01864 -3.11283 -3.09140 0.03761 -0.00271 3.12630 -0.02157 3.12974 3.10984 -0.02204 -0.01042 3.13672 -3.13936 0.00779 0.00832 -3.13100 3.14015 0.00083 0.00765 -3.13621 -3.13952 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000005 0.001781 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.102752e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 1 1 1 2 2 2 3 3 3 4 5 5 6 7 7 7 8 9 9 11 12 12 14 15 15 17 17 17 21 21 21 25 25 25 29 29 29 33 33 34 34 35 35 36 36 38 38 40 45 45 45 49 49 49 2 4 7 10 13 16 3 33 44 44 45 49 5 6 21 7 8 11 14 9 10 25 12 13 17 15 16 29 18 19 20 22 23 24 26 27 28 30 31 32 34 35 36 37 38 39 40 41 40 42 43 46 47 48 50 51 52 2.0764 2.0511 2.4447 2.0537 2.0518 2.0542 1.412 1.4766 1.3173 1.3118 1.5054 1.5017 1.2654 1.2592 1.5042 2.0525 2.0567 2.054 2.058 1.258 1.2663 1.5043 1.2586 1.2658 1.5042 1.2564 1.2688 1.5038 1.1004 1.1044 1.0997 1.1045 1.1001 1.0998 1.1009 1.1043 1.0994 1.1014 1.104 1.0991 1.4009 1.4027 1.3938 1.0927 1.3927 1.0939 1.3956 1.0942 1.3962 1.0942 1.094 1.1051 1.1018 1.0994 1.1045 1.0962 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 2 2 2 2 4 4 4 7 7 7 10 13 1 1 1 3 33 2 2 44 44 45 1 4 4 6 5 1 1 1 1 6 6 8 11 7 8 8 10 1 7 11 11 13 1 7 14 14 16 1 12 12 12 18 18 19 5 5 5 22 22 23 9 9 9 26 26 27 15 15 15 30 30 31 2 2 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 3 3 3 46 46 47 3 3 3 50 50 51 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 5 5 5 6 7 7 7 7 7 7 7 7 8 9 9 9 10 11 12 12 12 13 14 15 15 15 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 45 45 45 45 45 45 49 49 49 49 49 49 4 10 13 16 7 10 13 10 13 16 16 16 3 33 44 33 44 45 49 45 49 49 5 6 21 21 7 6 8 11 14 8 11 14 14 9 10 25 25 9 12 13 17 17 12 15 16 29 29 15 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 46 47 48 47 48 48 50 51 52 51 52 52 91.6201 92.614 93.0103 94.0715 86.9327 88.7543 90.5983 87.1675 87.1977 87.3774 91.479 88.6092 126.8488 114.7049 107.406 118.3084 109.9544 122.3915 122.0358 113.1782 105.9735 115.132 120.0969 125.9235 116.4072 117.6486 119.4523 87.5894 87.3392 87.3139 87.1072 89.9962 89.6944 89.7548 90.06 119.7291 125.8678 117.8163 116.3009 119.8797 119.7555 125.8953 117.719 116.3672 119.8322 120.0863 125.7203 118.1107 116.1591 119.6869 110.409 108.6696 110.6349 107.9947 110.5851 108.4654 108.5963 110.532 110.5718 108.1087 108.2968 110.6485 110.3414 108.7024 110.7367 107.77 110.5392 108.6666 110.1406 108.8431 110.8215 107.5341 110.3207 109.1018 122.2691 118.4549 119.2032 120.2577 119.5241 120.2156 120.3203 119.5262 120.1496 120.3336 119.5621 120.102 120.2667 119.6077 120.1248 119.6061 120.2003 120.1935 107.6393 110.8576 112.6927 107.4756 107.9549 110.0122 107.1218 112.0854 110.7552 108.3504 107.6992 110.6366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A105 A106 A107 A108 A109 A110 A111 A112 A113 2 4 10 6 8 2 4 10 6 1 1 1 7 7 1 1 1 7 7 16 13 14 11 7 16 13 14 4 2 2 1 1 4 2 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.5528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.6916 185.6243 174.6966 174.653 180.19 180.4971 180.4889 179.9971 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 4 4 4 10 10 10 13 13 13 16 16 16 2 7 10 13 4 4 4 4 10 10 10 10 13 13 13 13 16 16 16 16 2 4 7 16 2 4 7 16 2 7 10 13 1 1 33 33 1 1 3 3 44 44 2 2 2 44 44 44 49 49 49 2 2 2 44 44 44 45 45 45 1 1 4 21 4 4 4 6 6 6 5 5 5 1 6 14 1 6 14 1 8 11 7 7 8 25 8 8 8 10 10 10 7 7 11 17 11 11 11 13 13 13 7 7 14 29 14 14 14 16 16 16 2 2 35 35 2 2 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 11 11 12 12 12 12 12 12 12 12 14 14 15 15 15 15 15 15 15 15 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 16 16 16 16 3 3 3 3 33 33 33 33 33 33 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49 5 5 6 6 21 21 21 21 21 21 7 7 7 8 8 8 11 11 11 14 14 14 9 9 10 10 25 25 25 25 25 25 12 12 13 13 17 17 17 17 17 17 15 15 16 16 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 3 33 44 3 33 44 3 33 44 3 33 44 5 5 5 5 6 8 11 14 6 8 11 14 6 8 11 14 6 8 11 14 9 9 9 9 12 12 12 12 15 15 15 15 45 49 45 49 34 35 34 35 34 35 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52 6 21 7 7 22 23 24 22 23 24 1 8 11 9 9 9 12 12 12 15 15 15 10 25 1 1 26 27 28 26 27 28 13 17 1 1 18 19 20 18 19 20 16 29 1 1 30 31 32 30 31 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 133.5676 -42.0579 -164.5991 44.7411 -130.8844 106.5744 -135.7478 48.6267 -73.9145 -46.9294 137.4451 14.9038 179.8383 -0.3517 -87.5813 86.8097 0.452 -89.6563 90.259 -179.5451 89.3549 -0.7534 179.1619 -90.6421 -90.2982 179.5935 -0.4912 89.7048 -179.0328 90.8589 -89.2258 0.9701 179.0438 87.4785 0.4886 -86.8114 -178.1143 -86.4604 0.4391 87.8807 178.3284 -1.4942 85.6015 -88.7519 -173.4427 -1.434 2.043 174.0517 -81.4893 95.3816 102.4861 -80.643 39.6647 -143.4644 98.4099 -144.3083 -20.5098 163.7822 -78.9361 44.8624 -74.1103 43.1714 166.9699 -101.684 17.0348 141.1262 -163.226 -44.5072 79.5842 70.8656 -170.4156 -46.3241 -0.1345 178.1659 0.6976 -177.5839 -87.2499 31.1878 154.0598 91.1964 -150.366 -27.494 -0.7302 86.6068 -88.0545 1.3208 -86.2662 88.4363 0.7386 88.3397 -86.3626 -0.8318 -88.1799 86.4756 -1.3844 177.1482 0.4424 -178.11 142.7354 -99.2859 20.0203 -38.591 79.3877 -161.3061 -0.636 177.7385 0.0214 -178.3725 146.9067 -94.822 24.1565 -34.563 83.7083 -157.3132 -0.1203 178.6936 1.3334 -177.501 135.2067 -107.1331 12.8484 -45.8661 71.7941 -168.2244 177.9169 -1.5039 1.0686 -178.3522 -177.125 2.1539 -0.156 179.1229 -1.2359 179.3206 178.1809 -1.2626 -0.5969 179.7209 -179.8713 0.4465 0.4766 -179.3931 179.9171 0.0474 0.4384 -179.6919 -179.881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0693496165 PCM UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 C18H24O8Rh2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 549.9987999999998 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0.66613 0.66816 0.67101 0.68123 0.68631 0.69006 0.69527 0.70146 0.70520 0.70665 0.70956 0.71348 0.71575 0.71832 0.71887 0.72090 0.72335 0.72851 0.72966 0.73144 0.73446 0.73813 0.73924 0.74456 0.74848 0.75226 0.75712 0.76050 0.76636 0.77028 0.78187 0.78414 0.78745 0.79143 0.80304 0.81041 0.81580 0.81954 0.83976 0.84170 0.84750 0.85457 0.85686 0.86383 0.87669 0.88253 0.88658 0.89537 0.89874 0.91449 0.94407 0.95744 0.97651 1.00294 1.01314 1.03514 1.04715 1.08123 1.09157 1.09327 1.10843 1.13363 1.15709 1.16353 1.16990 1.17054 1.17776 1.18478 1.19650 1.20470 1.21515 1.24131 1.24619 1.25295 1.27537 1.28190 1.29922 1.32657 1.32792 1.33245 1.35345 1.36098 1.36660 1.39006 1.40216 1.41586 1.43995 1.44563 1.46202 1.47867 1.48512 1.49408 1.50619 1.50875 1.51674 1.52430 1.53569 1.54335 1.55827 1.56329 1.59918 1.60675 1.60859 1.61300 1.61406 1.64868 1.65277 1.66036 1.70420 1.70702 1.71662 1.75351 1.75586 1.76722 1.78422 1.79630 1.79873 1.80683 1.80934 1.82735 1.82839 1.83350 1.83580 1.85303 1.85650 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0.2027092 0.1324938 0.1216531 C18H24O8Rh2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 549.9987999999998 AuxInfo=1/0/N:2;3;5;9;12;15;17;21;25;29;33;34;35;36;38;40;45;49;4;6;8;10;11;13;14;16;1;7;18;19;20;22;23;24;26;27;28;30;31;32;37;39;41;42;43;44;46;47;48;50;51;52/rA:52nRhC0C0O0C0O0RhO0C0O0O0C0O0O0C0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0192,.2789,-.0686;-1.8165,1.2394,-.2067;-2.0416,2.6324,-.2585;-.6746,-.9595,1.412;.0887,-1.8326,1.9184;1.2886,-2.0401,1.5981;2.1597,-.8827,.1439;2.6691,.5163,1.5627;1.844,1.411,1.881;.6896,1.5664,1.3842;1.482,-2.1907,-1.2876;.3406,-2.0279,-1.7923;-.4789,-1.1106,-1.4938;2.866,.3678,-1.3301;2.1059,1.2239,-1.8474;.8874,1.4105,-1.5471;-.0888,-2.9815,-2.8735;-1.1748,-3.1525,-2.8252;.1423,-2.5306,-3.8548;.4565,-3.9328,-2.7902;-.4922,-2.6669,3.027;-.3371,-2.138,3.9842;-1.5744,-2.8015,2.8822;.0155,-3.6408,3.0845;2.236,2.3723,2.9697;1.863,3.3825,2.7408;1.7679,2.0464,3.9152;3.3272,2.3851,3.1033;2.6763,2.1345,-2.8994;1.9803,2.215,-3.7493;2.7954,3.1446,-2.4702;3.6556,1.7712,-3.2413;-2.9881,.3424,-.1508;-3.4454,-.3613,-1.2724;-3.6196,.1442,1.0859;-4.5295,-1.2303,-1.1623;-2.9401,-.2313,-2.2325;-4.6904,-.7397,1.1949;-3.2576,.6801,1.9682;-5.1528,-1.427,.0709;-4.8843,-1.7658,-2.0481;-5.1716,-.8889,2.1662;-5.9972,-2.1171,.1568;-1.8227,1.9171,-1.3362;-3.4232,3.2283,-.2135;-3.6156,3.5497,.8262;-3.4856,4.1232,-.8532;-4.2049,2.5087,-.4959;-.9165,3.6243,-.1854;-.9015,4.0237,.8443;.0556,3.1608,-.39;-1.0957,4.4696,-.87; 0.2027092 0.1324938 0.1216531 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 487 487 487 487 487 MxSgAt= 52 MxSgA2= 52. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 487 487 487 487 487 MxSgAt= 52 MxSgA2= 52. 1 Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. 16029 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4026531840 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 156 IRICut= 390 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 153 vectors produced by pass 0 Test12= 3.97D-14 1.00D-09 XBig12= 1.28D-01 8.14D-02. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 3.97D-14 1.00D-09 XBig12= 3.67D-02 3.59D-02. 153 vectors produced by pass 2 Test12= 3.97D-14 1.00D-09 XBig12= 5.71D-04 4.29D-03. 153 vectors produced by pass 3 Test12= 3.97D-14 1.00D-09 XBig12= 3.64D-06 2.64D-04. 153 vectors produced by pass 4 Test12= 3.97D-14 1.00D-09 XBig12= 1.39D-08 1.81D-05. 152 vectors produced by pass 5 Test12= 3.97D-14 1.00D-09 XBig12= 2.78D-11 7.31D-07. 59 vectors produced by pass 6 Test12= 3.97D-14 1.00D-09 XBig12= 4.34D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 7.49D-16 Solved reduced A of dimension 976 with 159 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 543.058 -45.864 423.479 -3.032 12.183 339.072 -2.47189159e+00 1.99192619e+00 -6.48493200e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 45 6 6 8 6 8 45 8 6 8 8 6 8 8 6 8 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 6 1 1 1 6 1 1 1 0.001961977 -0.000967494 0.004059143 -0.003441856 0.008593990 -0.006672587 -0.005780898 -0.034243231 -0.014447129 -0.000146061 -0.000163153 -0.000446751 -0.000589278 0.000017642 -0.000097556 0.000557192 -0.000097707 0.000294777 -0.001920422 0.002092629 0.001004010 0.000293689 -0.000974679 -0.000414973 -0.000898786 0.000558111 0.001036027 0.000159114 0.000504644 0.001956092 0.000095146 0.000142466 -0.000354125 -0.000215259 -0.000484710 0.000330872 0.000560978 0.000090109 -0.000638780 -0.000659299 -0.002348358 -0.000356063 -0.002780328 0.004945311 0.001623220 -0.030432493 0.041852862 0.011129193 0.000045111 0.000078846 -0.000064146 -0.000008749 0.000029039 -0.000011331 0.000027103 0.000045309 -0.000019433 0.000001985 0.000028446 0.000006741 0.000128927 -0.000066717 0.000033254 0.000014708 0.000007591 0.000018960 0.000019320 0.000034448 0.000061402 0.000004973 0.000014570 0.000004365 0.000048339 -0.000006288 -0.000098987 0.000026241 -0.000116735 -0.000004339 0.000003971 -0.000037360 0.000002664 0.000016961 -0.000006681 0.000002125 0.000444508 0.000267818 0.000150740 0.000047222 -0.000121345 -0.000029435 -0.000238877 -0.000508040 -0.000425633 0.000143918 -0.000073725 0.000024351 -0.000710435 0.002063105 -0.000305138 0.001053958 -0.000977054 -0.000663199 0.001242869 0.002617139 0.005232634 0.000272973 0.000089923 0.000372997 -0.000019990 -0.000104617 -0.000004692 -0.000455329 0.000248601 0.000531019 0.002179498 0.004906603 0.003510122 0.000346409 0.000319809 -0.000075454 0.000066489 0.000104327 0.000108793 0.000074739 -0.000039315 -0.000016489 0.000127255 -0.000001128 -0.000164725 0.009931141 0.011059289 0.008044554 -0.039200098 0.017801523 0.004783672 0.008563189 -0.012462140 0.012865442 -0.005029893 -0.014760687 -0.014841188 0.018038987 0.013186727 -0.006289021 0.056299372 -0.017537661 -0.005301019 -0.011875625 -0.002638695 0.016808820 -0.003411022 -0.002837844 -0.010492743 0.005016436 -0.020125515 -0.011761054 0.056299372 0.009025097 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) Closed 1 1 1 -1521.02058356252 -1521.02058667440 -0.000003111884 -1521.02058671978 -0.000000045381 -1521.02058672214 -0.000000002357 -1521.02058672255 -0.000000000409 -1521.02058672290 -0.000000000355 -1521.02058672290 0.000000000005 -1521.02058672 7 1.369958367127e+03 -1.069249108539e+04 4.209802247217e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4026036994 LenY= 4025796404 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT202327.700S 2023-10-12T18:49:06.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 21 25 29 33 34 35 36 38 40 45 49 Rh C C O C O Rh O C O O C O O C O C C C C C C C C C C C C 0.141744 0.186517 -0.328168 -0.369267 0.345697 -0.380926 0.512107 -0.377577 0.349261 -0.378034 -0.375648 0.347435 -0.382017 -0.376231 0.370227 -0.417236 0.136518 0.137323 0.138488 0.138366 0.041666 0.038409 -0.040385 -0.002637 0.001246 0.012568 0.261726 0.268828 -0.00000 -19.22506 -19.22241 -19.22226 -19.22158 -19.22155 -19.22021 -19.21927 -19.21909 -10.36093 -10.35878 -10.35763 -10.35736 -10.31788 -10.28913 -10.25711 -10.24297 -10.24274 -10.24168 -10.24081 -10.24058 -10.23900 -10.23413 -10.23099 -10.23002 -10.22873 -10.22832 -3.30479 -3.25157 -2.04839 -2.04598 -2.03948 -2.00196 -2.00169 -1.97655 -1.10774 -1.10214 -1.10049 -1.09974 -1.01598 -1.01085 -1.00844 -1.00824 -0.90990 -0.87300 -0.78734 -0.76676 -0.75720 -0.75504 -0.75298 -0.75272 -0.73324 -0.72307 -0.63047 -0.62510 -0.58341 -0.57382 -0.56260 -0.56058 -0.55821 -0.53940 -0.52919 -0.52154 -0.50986 -0.50463 -0.50054 -0.50018 -0.49492 -0.49241 -0.49130 -0.48506 -0.48257 -0.48049 -0.47900 -0.47404 -0.47034 -0.46847 -0.45368 -0.43832 -0.42060 -0.41989 -0.41703 -0.41631 -0.41548 -0.41403 -0.40952 -0.39853 -0.39787 -0.39480 -0.39283 -0.38796 -0.38183 -0.37691 -0.37229 -0.36362 -0.36243 -0.35537 -0.35211 -0.33480 -0.33329 -0.33298 -0.32935 -0.32851 -0.32711 -0.31551 -0.31389 -0.30678 -0.27787 -0.27267 -0.27123 -0.26969 -0.26674 -0.22182 -0.21536 -0.21375 -0.21237 -0.04909 -0.04445 -0.04086 -0.00917 -0.00830 0.00531 0.01398 0.01546 0.02179 0.02882 0.03238 0.04089 0.06130 0.06414 0.06633 0.08097 0.08763 0.09723 0.10824 0.10984 0.12097 0.12486 0.12635 0.12886 0.13675 0.14163 0.14489 0.14582 0.14769 0.14992 0.15103 0.15153 0.15765 0.16020 0.16310 0.16721 0.16849 0.17496 0.17811 0.18633 0.18860 0.20259 0.21100 0.21799 0.22820 0.23231 0.23468 0.23802 0.24552 0.25183 0.26837 0.27334 0.29583 0.30335 0.32429 0.33001 0.33358 0.34201 0.34505 0.34619 0.36864 0.37625 0.38376 0.38435 0.39402 0.39638 0.39919 0.40122 0.42142 0.42459 0.42849 0.43336 0.44025 0.44328 0.44760 0.45047 0.46327 0.46741 0.47165 0.47423 0.47911 0.48453 0.49104 0.49492 0.50076 0.50285 0.51212 0.51693 0.53096 0.53613 0.54256 0.54701 0.55453 0.55790 0.56022 0.56147 0.56494 0.56829 0.57170 0.57881 0.58327 0.60415 0.60774 0.61236 0.62109 0.62757 0.63001 0.63154 0.63288 0.63888 0.64104 0.65003 0.65561 0.65837 0.65882 0.66662 0.67084 0.67204 0.68692 0.69050 0.69221 0.69761 0.70065 0.70329 0.70726 0.71045 0.71256 0.71353 0.71626 0.72048 0.72368 0.72611 0.73025 0.73257 0.73556 0.73588 0.73636 0.74375 0.74735 0.74854 0.75363 0.75820 0.76468 0.76876 0.77338 0.77604 0.77869 0.78439 0.79590 0.80081 0.80679 0.81447 0.83573 0.84145 0.84698 0.85151 0.85431 0.86440 0.86832 0.87159 0.89725 0.89842 0.91775 0.92717 0.94134 0.96346 0.98141 1.01183 1.02165 1.04804 1.07229 1.08803 1.09501 1.10075 1.11109 1.14296 1.14601 1.16365 1.16512 1.17697 1.18093 1.20066 1.20167 1.22267 1.23207 1.24416 1.25174 1.26565 1.26786 1.28549 1.30284 1.31940 1.32530 1.34341 1.37344 1.37722 1.38221 1.39851 1.41271 1.43217 1.44009 1.45255 1.47390 1.48457 1.48975 1.49569 1.50321 1.51093 1.52284 1.52709 1.54036 1.56059 1.56279 1.60375 1.60611 1.61188 1.61529 1.62261 1.63886 1.64887 1.67015 1.68487 1.69263 1.71469 1.75802 1.76969 1.77496 1.77699 1.79294 1.79515 1.79802 1.80376 1.81847 1.82622 1.82848 1.83722 1.84140 1.85572 1.87165 1.88132 1.88571 1.89905 1.93014 1.93848 1.97265 1.97735 1.98793 1.99845 2.00595 2.02476 2.03288 2.04595 2.06359 2.07420 2.08558 2.09559 2.09669 2.10166 2.11285 2.11403 2.13392 2.14234 2.15014 2.15747 2.15978 2.16287 2.17088 2.18164 2.20563 2.21776 2.22982 2.23136 2.24366 2.26334 2.27582 2.28307 2.28483 2.30088 2.31531 2.32581 2.33130 2.36528 2.39563 2.42048 2.43957 2.44039 2.44203 2.46797 2.47222 2.47743 2.52467 2.53081 2.56307 2.61696 2.62982 2.63206 2.63714 2.65604 2.66391 2.67247 2.68059 2.68790 2.71301 2.71863 2.74192 2.76992 2.77213 2.78040 2.79298 2.79375 2.82643 2.83344 2.83574 2.84026 2.86396 2.92860 2.94095 2.96189 2.96680 2.96998 2.97528 3.05070 3.08761 3.09120 3.09356 3.11902 3.19450 3.20367 3.20741 3.20815 3.37233 3.37479 3.38009 3.38434 3.40829 3.57849 3.58178 3.58414 3.58916 3.66347 3.67013 3.67923 3.69427 48.72284 48.94750 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Rh C C O C O Rh O C O O C O O C O C H H H C H H H C H H H C H H H C C C C H C H C H H H H C H H H C H H H 0.104940 -0.104209 -0.282478 -0.370976 0.346589 -0.380360 0.534412 -0.378859 0.352813 -0.381897 -0.378875 0.346519 -0.373947 -0.373391 0.353404 -0.388872 -0.347076 0.156728 0.168704 0.154478 -0.346835 0.168842 0.156862 0.154779 -0.346960 0.156909 0.170519 0.154060 -0.346462 0.161552 0.168013 0.154137 -0.018263 -0.086065 -0.099382 -0.113083 0.114116 -0.112632 0.116542 -0.104027 0.110029 0.110336 0.111407 0.293151 -0.256984 0.173692 0.158543 0.175608 -0.283414 0.171658 0.225690 0.150014 -0.00000 -2.73051798e+00 2.46373688e+00 -3.53901413e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9403 6.2622 -0.8995 9.3910 -188.9739 -167.7941 -171.1198 4.3760 -1.5503 0.3687 -13.0113 8.1685 4.8428 4.3760 -1.5503 0.3687 72.0269 27.4334 9.3120 10.6117 13.5731 0.9083 43.3991 -12.1365 -6.1813 0.6389 -6606.1677 -3563.5341 -2748.5193 63.5079 -49.8903 -133.7599 -1.9841 -12.2338 14.1229 -1596.6436 -1531.3106 -1023.4460 -4.0615 16.2248 45.9100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1521.0205867 6.811E-9 5.154E-6 -8.4170655,5.7167329,2.7003326,2.9329557,4.4312789,0.2287309 C01 [X(C18H24O8Rh2)] 2.4238494 -2.1577598 -1.7663524 0.000003251 -0.000004599 0.000004007 0.000000808 0.000011073 0.000005288 -0.000002368 -0.000011698 -0.000001523 -0.000004472 0.000000641 0.000001043 -0.000005620 0.000003093 -0.000002250 -0.000005994 0.000002565 -0.000004601 -0.000002568 0.000001006 -0.000007394 -0.000003392 0.000000552 -0.000005144 -0.000002668 0.000001310 -0.000001918 -0.000002544 0.000000392 -0.000002372 -0.000001331 -0.000000835 -0.000007410 0.000001512 0.000000359 -0.000002106 -0.000000178 -0.000000903 -0.000004009 -0.000000452 -0.000001967 -0.000007646 0.000005946 -0.000005503 -0.000006684 0.000011521 -0.000016719 -0.000011585 0.000002067 -0.000000912 -0.000004975 0.000000176 -0.000000919 -0.000003745 0.000003106 -0.000002720 -0.000007383 -0.000001726 -0.000001477 -0.000008350 -0.000008593 0.000004473 -0.000000532 -0.000009312 0.000004758 0.000000042 -0.000008207 0.000004685 0.000001397 -0.000010226 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-0.000000858 -0.000000248 0.000008455 0.000004216 -0.000001059 0.000002787 549.9987999999998 AuxInfo=1/0/N:2;3;5;9;12;15;17;21;25;29;33;34;35;36;38;40;45;49;4;6;8;10;11;13;14;16;1;7;18;19;20;22;23;24;26;27;28;30;31;32;37;39;41;42;43;44;46;47;48;50;51;52/rA:52nRhC0C0O0C0O0RhO0C0O0O0C0O0O0C0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0374,-.3889,-.2889;1.7431,-1.2493,-1.1023;1.8328,-2.4984,-1.7546;1.0355,.1001,1.435;.4303,.7005,2.3701;-.7786,1.0527,2.3612;-1.9408,.6307,.7228;-2.3752,-1.22,1.5078;-1.5981,-2.1861,1.2946;-.5411,-2.1484,.5982;-1.3503,2.3997,-.1379;-.3079,2.4343,-.8424;.4588,1.456,-1.0817;-2.9515,.1282,-.998;-2.3493,-.4521,-1.9355;-1.1229,-.7774,-1.939;.0537,3.7413,-1.4932;1.147,3.8494,-1.5555;-.349,3.7475,-2.5216;-.3874,4.5841,-.9414;1.2299,.9807,3.613;1.1601,.1044,4.2816;2.2898,1.1365,3.3629;.8244,1.8539,4.1447;-1.9225,-3.5042,1.943;-1.6766,-4.3353,1.2643;-1.3021,-3.6148,2.8499;-2.9818,-3.5445,2.2343;-3.1377,-.8255,-3.1604;-2.5744,-.561,-4.0692;-3.2873,-1.9193,-3.1684;-4.1179,-.3284,-3.1606;2.9872,-.4871,-.875;3.3483,.6092,-1.6688;3.7971,-.8394,.2148;4.511,1.3255,-1.3899;2.7069,.9048,-2.5026;4.9478,-.1088,.5007;3.5124,-1.6856,.8468;5.3121,.9734,-.3027;4.7881,2.173,-2.0242;5.5687,-.391,1.3564;6.219,1.5433,-.08;1.5339,-1.3931,-2.3949;3.1485,-3.0928,-2.1811;3.4514,-3.8238,-1.4096;3.0421,-3.6398,-3.1316;3.9457,-2.3407,-2.2671;.6437,-3.4018,-1.9124;.7338,-4.1942,-1.1483;-.3016,-2.8712,-1.7495;.651,-3.8879,-2.9018; Gaussian 16 GINC-EXP-1-45 WTGUO hexane opt TS ES64L-G16RevC.01 150 C1[X(C18H24O8Rh2)] RPBE1PBE def2SVPP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVPPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 549.9987999999998 AuxInfo=1/0/N:2;3;5;9;12;15;17;21;25;29;33;34;35;36;38;40;45;49;4;6;8;10;11;13;14;16;1;7;18;19;20;22;23;24;26;27;28;30;31;32;37;39;41;42;43;44;46;47;48;50;51;52/rA:52nRhC0C0O0C0O0RhO0C0O0O0C0O0O0C0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0192,.2789,-.0686;-1.8165,1.2394,-.2067;-2.0416,2.6324,-.2585;-.6746,-.9595,1.412;.0887,-1.8326,1.9184;1.2886,-2.0401,1.5981;2.1597,-.8827,.1439;2.6691,.5163,1.5627;1.844,1.411,1.881;.6896,1.5664,1.3842;1.482,-2.1907,-1.2876;.3406,-2.0279,-1.7923;-.4789,-1.1106,-1.4938;2.866,.3678,-1.3301;2.1059,1.2239,-1.8474;.8874,1.4105,-1.5471;-.0888,-2.9815,-2.8735;-1.1748,-3.1525,-2.8252;.1423,-2.5306,-3.8548;.4565,-3.9328,-2.7902;-.4922,-2.6669,3.027;-.3371,-2.138,3.9842;-1.5744,-2.8015,2.8822;.0155,-3.6408,3.0845;2.236,2.3723,2.9697;1.863,3.3825,2.7408;1.7679,2.0464,3.9152;3.3272,2.3851,3.1033;2.6763,2.1345,-2.8994;1.9803,2.215,-3.7493;2.7954,3.1446,-2.4702;3.6556,1.7712,-3.2413;-2.9881,.3424,-.1508;-3.4454,-.3613,-1.2724;-3.6196,.1442,1.0859;-4.5295,-1.2303,-1.1623;-2.9401,-.2313,-2.2325;-4.6904,-.7397,1.1949;-3.2576,.6801,1.9682;-5.1528,-1.427,.0709;-4.8843,-1.7658,-2.0481;-5.1716,-.8889,2.1662;-5.9972,-2.1171,.1568;-1.8227,1.9171,-1.3362;-3.4232,3.2283,-.2135;-3.6156,3.5497,.8262;-3.4856,4.1232,-.8532;-4.2049,2.5087,-.4959;-.9165,3.6243,-.1854;-.9015,4.0237,.8443;.0556,3.1608,-.39;-1.0957,4.4696,-.87; hexane opt TS Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 103 12 12 16 12 16 103 16 12 16 16 12 16 16 12 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 12 1 1 1 12 1 1 1 102.9048000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 102.9048000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 0 1 1 1 0 1 1 1 229.5000000 3.6000000 3.6000000 5.6000000 3.6000000 5.6000000 229.5000000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe) Structure from the checkpoint file: "/scratch/wtguo/job_25674293/Gau-748698.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 1 1 1 2 2 2 3 3 3 4 5 5 6 7 7 7 8 9 9 11 12 12 14 15 15 17 17 17 21 21 21 25 25 25 29 29 29 33 33 34 34 35 35 36 36 38 38 40 45 45 45 49 49 49 2 4 7 10 13 16 3 33 44 44 45 49 5 6 21 7 8 11 14 9 10 25 12 13 17 15 16 29 18 19 20 22 23 24 26 27 28 30 31 32 34 35 36 37 38 39 40 41 40 42 43 46 47 48 50 51 52 2.0764 2.0511 2.4447 2.0537 2.0518 2.0542 1.412 1.4766 1.3173 1.3118 1.5054 1.5017 1.2654 1.2592 1.5042 2.0525 2.0567 2.054 2.058 1.258 1.2663 1.5043 1.2586 1.2658 1.5042 1.2564 1.2688 1.5038 1.1004 1.1044 1.0997 1.1045 1.1001 1.0998 1.1009 1.1043 1.0994 1.1014 1.104 1.0991 1.4009 1.4027 1.3938 1.0927 1.3927 1.0939 1.3956 1.0942 1.3962 1.0942 1.094 1.1051 1.1018 1.0994 1.1045 1.0962 1.1024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 2 2 2 2 4 4 4 7 7 7 10 13 1 1 1 3 33 2 2 44 44 45 1 4 4 6 5 1 1 1 1 6 6 8 11 7 8 8 10 1 7 11 11 13 1 7 14 14 16 1 12 12 12 18 18 19 5 5 5 22 22 23 9 9 9 26 26 27 15 15 15 30 30 31 2 2 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 3 3 3 46 46 47 3 3 3 50 50 51 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 5 5 5 6 7 7 7 7 7 7 7 7 8 9 9 9 10 11 12 12 12 13 14 15 15 15 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 45 45 45 45 45 45 49 49 49 49 49 49 4 10 13 16 7 10 13 10 13 16 16 16 3 33 44 33 44 45 49 45 49 49 5 6 21 21 7 6 8 11 14 8 11 14 14 9 10 25 25 9 12 13 17 17 12 15 16 29 29 15 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 46 47 48 47 48 48 50 51 52 51 52 52 91.6201 92.614 93.0103 94.0715 86.9327 88.7543 90.5983 87.1675 87.1977 87.3774 91.479 88.6092 126.8488 114.7049 107.406 118.3084 109.9544 122.3915 122.0358 113.1782 105.9735 115.132 120.0969 125.9235 116.4072 117.6486 119.4523 87.5894 87.3392 87.3139 87.1072 89.9962 89.6944 89.7548 90.06 119.7291 125.8678 117.8163 116.3009 119.8797 119.7555 125.8953 117.719 116.3672 119.8322 120.0863 125.7203 118.1107 116.1591 119.6869 110.409 108.6696 110.6349 107.9947 110.5851 108.4654 108.5963 110.532 110.5718 108.1087 108.2968 110.6485 110.3414 108.7024 110.7367 107.77 110.5392 108.6666 110.1406 108.8431 110.8215 107.5341 110.3207 109.1018 122.2691 118.4549 119.2032 120.2577 119.5241 120.2156 120.3203 119.5262 120.1496 120.3336 119.5621 120.102 120.2667 119.6077 120.1248 119.6061 120.2003 120.1935 107.6393 110.8576 112.6927 107.4756 107.9549 110.0122 107.1218 112.0854 110.7552 108.3504 107.6992 110.6366 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 2 4 10 6 8 2 4 10 6 8 1 1 1 7 7 1 1 1 7 7 7 16 13 14 11 7 16 13 14 11 4 2 2 1 1 4 2 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.5528 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.6916 185.6243 174.6966 174.653 180.19 180.4971 180.4889 179.9971 180.0847 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 4 4 4 10 10 10 13 13 13 16 16 16 2 7 10 13 4 4 4 4 10 10 10 10 13 13 13 13 16 16 16 16 2 4 7 16 2 4 7 16 2 7 10 13 1 1 33 33 1 1 3 3 44 44 2 2 2 44 44 44 49 49 49 2 2 2 44 44 44 45 45 45 1 1 4 21 4 4 4 6 6 6 5 5 5 1 6 14 1 6 14 1 8 11 7 7 8 25 8 8 8 10 10 10 7 7 11 17 11 11 11 13 13 13 7 7 14 29 14 14 14 16 16 16 2 2 35 35 2 2 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 11 11 12 12 12 12 12 12 12 12 14 14 15 15 15 15 15 15 15 15 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 16 16 16 16 3 3 3 3 33 33 33 33 33 33 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49 5 5 6 6 21 21 21 21 21 21 7 7 7 8 8 8 11 11 11 14 14 14 9 9 10 10 25 25 25 25 25 25 12 12 13 13 17 17 17 17 17 17 15 15 16 16 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 3 33 44 3 33 44 3 33 44 3 33 44 5 5 5 5 6 8 11 14 6 8 11 14 6 8 11 14 6 8 11 14 9 9 9 9 12 12 12 12 15 15 15 15 45 49 45 49 34 35 34 35 34 35 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52 6 21 7 7 22 23 24 22 23 24 1 8 11 9 9 9 12 12 12 15 15 15 10 25 1 1 26 27 28 26 27 28 13 17 1 1 18 19 20 18 19 20 16 29 1 1 30 31 32 30 31 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 43 133.5676 -42.0579 -164.5991 44.7411 -130.8844 106.5744 -135.7478 48.6267 -73.9145 -46.9294 137.4451 14.9038 179.8383 -0.3517 -87.5813 86.8097 0.452 -89.6563 90.259 -179.5451 89.3549 -0.7534 179.1619 -90.6421 -90.2982 179.5935 -0.4912 89.7048 -179.0328 90.8589 -89.2258 0.9701 179.0438 87.4785 0.4886 -86.8114 -178.1143 -86.4604 0.4391 87.8807 178.3284 -1.4942 85.6015 -88.7519 -173.4427 -1.434 2.043 174.0517 -81.4893 95.3816 102.4861 -80.643 39.6647 -143.4644 98.4099 -144.3083 -20.5098 163.7822 -78.9361 44.8624 -74.1103 43.1714 166.9699 -101.684 17.0348 141.1262 -163.226 -44.5072 79.5842 70.8656 -170.4156 -46.3241 -0.1345 178.1659 0.6976 -177.5839 -87.2499 31.1878 154.0598 91.1964 -150.366 -27.494 -0.7302 86.6068 -88.0545 1.3208 -86.2662 88.4363 0.7386 88.3397 -86.3626 -0.8318 -88.1799 86.4756 -1.3844 177.1482 0.4424 -178.11 142.7354 -99.2859 20.0203 -38.591 79.3877 -161.3061 -0.636 177.7385 0.0214 -178.3725 146.9067 -94.822 24.1565 -34.563 83.7083 -157.3132 -0.1203 178.6936 1.3334 -177.501 135.2067 -107.1331 12.8484 -45.8661 71.7941 -168.2244 177.9169 -1.5039 1.0686 -178.3522 -177.125 2.1539 -0.156 179.1229 -1.2359 179.3206 178.1809 -1.2626 -0.5969 179.7209 -179.8713 0.4465 0.4766 -179.3931 179.9171 0.0474 0.4384 -179.6919 -179.881 -0.0113 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point 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. -0.00850 0.00004 0.00006 0.00018 0.00023 0.00090 0.00105 0.00187 0.00416 0.00533 0.00713 0.00773 0.00781 0.00841 0.01130 0.01178 0.01212 0.01366 0.01564 0.01772 0.01837 0.02105 0.02253 0.02390 0.02480 0.02667 0.02711 0.02875 0.03016 0.03304 0.03434 0.03503 0.03589 0.03754 0.04009 0.04118 0.04157 0.04227 0.04382 0.04540 0.04613 0.05369 0.05377 0.05378 0.05381 0.05552 0.05560 0.05562 0.05571 0.05905 0.05949 0.06057 0.06928 0.07385 0.07871 0.08534 0.08671 0.09320 0.09688 0.10467 0.10534 0.10738 0.11282 0.11562 0.11718 0.11878 0.11889 0.12115 0.12251 0.12272 0.12278 0.12284 0.12289 0.12367 0.12682 0.12762 0.13160 0.13183 0.13193 0.13212 0.13316 0.13748 0.13769 0.13786 0.13790 0.13815 0.14089 0.14512 0.15100 0.15871 0.16256 0.18262 0.19049 0.19138 0.19232 0.19791 0.21477 0.21493 0.21515 0.21894 0.21931 0.22160 0.22692 0.23043 0.30069 0.30762 0.31907 0.32077 0.32147 0.32822 0.32844 0.33723 0.34011 0.34177 0.34196 0.34230 0.34257 0.34278 0.34420 0.34655 0.34844 0.34953 0.35080 0.35135 0.35241 0.35265 0.35279 0.35335 0.35443 0.35787 0.36118 0.36242 0.36307 0.36440 0.36709 0.42945 0.43242 0.43475 0.48123 0.48924 0.49252 0.52977 0.53905 0.54075 0.54154 0.56713 0.60400 0.64660 0.64838 0.65692 R9 R10 D46 D54 D69 1 0.42607 -0.41384 -0.22365 0.18921 -0.18842 D53 D65 D67 D64 A15 Angle between quadratic step and forces= 86.36 degrees. 1 2 3 0.00242485 0.00000891 0.00000000 0.00000865 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 3.92374 3.87608 4.61979 3.88094 3.87727 3.88196 2.66838 2.79029 2.48929 2.47896 2.84477 2.83774 2.39119 2.37958 2.84254 3.87873 3.88657 3.88152 3.88898 2.37727 2.39304 2.84274 2.37844 2.39193 2.84255 2.37417 2.39761 2.84178 2.07945 2.08700 2.07806 2.08718 2.07895 2.07837 2.08035 2.08676 2.07761 2.08139 2.08621 2.07692 2.64723 2.65075 2.63385 2.06489 2.63185 2.06723 2.63738 2.06780 2.63850 2.06778 2.06733 2.08831 2.08210 2.07752 2.08723 2.07157 2.08323 1.59907 1.61642 1.62334 1.64186 1.51726 1.54905 1.58124 1.52136 1.52189 1.52502 1.59661 1.54652 2.21393 2.00198 1.87459 2.06487 1.91907 2.13614 2.12993 1.97533 1.84959 2.00943 2.09609 2.19778 2.03169 2.05336 2.08484 1.52872 1.52436 1.52391 1.52031 1.57073 1.56546 1.56652 1.57184 2.08967 2.19681 2.05628 2.02983 2.09230 2.09013 2.19729 2.05458 2.03099 2.09147 2.09590 2.19423 2.06142 2.02736 2.08893 1.92700 1.89664 1.93094 1.88486 1.93007 1.89308 1.89536 1.92915 1.92984 1.88685 1.89014 1.93118 1.92582 1.89721 1.93272 1.88094 1.92927 1.89659 1.92232 1.89967 1.93420 1.87682 1.92546 1.90419 2.13400 2.06743 2.08049 2.09889 2.08609 2.09816 2.09999 2.08613 2.09701 2.10022 2.08675 2.09617 2.09905 2.08755 2.09657 2.08752 2.09789 2.09777 1.87866 1.93483 1.96686 1.87580 1.88417 1.92008 1.86963 1.95626 1.93304 1.89107 1.87970 1.93097 3.11633 3.24093 3.23976 3.04903 3.04827 3.14491 3.15027 3.15013 3.14154 3.14307 2.33120 -0.73405 -2.87280 0.78088 -2.28436 1.86007 -2.36925 0.84870 -1.29005 -0.81907 2.39887 0.26012 3.13877 -0.00614 -1.52858 1.51511 0.00789 -1.56480 1.57532 -3.13365 1.55954 -0.01315 3.12697 -1.58200 -1.57600 3.13450 -0.00857 1.56564 -3.12471 1.58579 -1.55728 0.01693 3.12490 1.52679 0.00853 -1.51515 -3.10868 -1.50902 0.00766 1.53381 3.11242 -0.02608 1.49403 -1.54901 -3.02715 -0.02503 0.03566 3.03778 -1.42226 1.66472 1.78872 -1.40749 0.69228 -2.50393 1.71758 -2.51866 -0.35796 2.85854 -1.37769 0.78300 -1.29347 0.75348 2.91417 -1.77472 0.29731 2.46312 -2.84883 -0.77680 1.38901 1.23684 -2.97431 -0.80851 -0.00235 3.10958 0.01218 -3.09942 -1.52280 0.54433 2.68885 1.59168 -2.62438 -0.47986 -0.01274 1.51157 -1.53684 0.02305 -1.50563 1.54350 0.01289 1.54182 -1.50731 -0.01452 -1.53903 1.50928 -0.02416 3.09182 0.00772 -3.10861 2.49120 -1.73287 0.34942 -0.67354 1.38558 -2.81532 -0.01110 3.10212 0.00037 -3.11319 2.56400 -1.65496 0.42161 -0.60324 1.46099 -2.74563 -0.00210 3.11879 0.02327 -3.09798 2.35980 -1.86982 0.22425 -0.80051 1.25304 -2.93607 3.10524 -0.02625 0.01865 -3.11283 -3.09141 0.03759 -0.00272 3.12628 -0.02157 3.12974 3.10984 -0.02204 -0.01042 3.13672 -3.13935 0.00779 0.00832 -3.13100 3.14015 0.00083 0.00765 -3.13621 -3.13952 -0.00020 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00006 0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00004 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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3.87609 4.61977 3.88095 3.87726 3.88195 2.66837 2.79030 2.48895 2.47927 2.84473 2.83768 2.39120 2.37958 2.84254 3.87874 3.88658 3.88151 3.88903 2.37727 2.39304 2.84273 2.37841 2.39196 2.84255 2.37418 2.39761 2.84177 2.07953 2.08698 2.07801 2.08718 2.07897 2.07836 2.08031 2.08678 2.07763 2.08132 2.08626 2.07694 2.64724 2.65075 2.63385 2.06489 2.63185 2.06723 2.63738 2.06780 2.63850 2.06778 2.06733 2.08831 2.08208 2.07753 2.08725 2.07154 2.08324 1.59926 1.61647 1.62329 1.64159 1.51727 1.54905 1.58121 1.52138 1.52186 1.52510 1.59659 1.54659 2.21381 2.00208 1.87431 2.06489 1.91909 2.13600 2.12999 1.97544 1.84951 2.00952 2.09608 2.19779 2.03164 2.05340 2.08483 1.52873 1.52434 1.52395 1.52024 1.57073 1.56544 1.56649 1.57189 2.08969 2.19680 2.05618 2.02993 2.09227 2.09010 2.19729 2.05481 2.03077 2.09149 2.09596 2.19424 2.06130 2.02746 2.08885 1.92668 1.89676 1.93114 1.88446 1.93001 1.89355 1.89537 1.92909 1.92990 1.88674 1.89025 1.93118 1.92599 1.89712 1.93264 1.88110 1.92934 1.89637 1.92261 1.89943 1.93414 1.87698 1.92567 1.90382 2.13397 2.06746 2.08048 2.09890 2.08609 2.09815 2.09999 2.08614 2.09699 2.10022 2.08675 2.09617 2.09905 2.08755 2.09657 2.08752 2.09789 2.09777 1.87865 1.93493 1.96680 1.87588 1.88405 1.92009 1.86957 1.95633 1.93303 1.89115 1.87959 1.93100 3.11652 3.24085 3.23976 3.04897 3.04828 3.14484 3.15025 3.15014 3.14152 3.14310 2.33141 -0.73388 -2.87252 0.78109 -2.28421 1.86035 -2.36905 0.84884 -1.28979 -0.81884 2.39906 0.26042 3.13867 -0.00617 -1.52864 1.51506 0.00790 -1.56478 1.57530 -3.13362 1.55955 -0.01314 3.12695 -1.58197 -1.57596 3.13454 -0.00856 1.56571 -3.12473 1.58577 -1.55733 0.01694 3.12501 1.52671 0.00845 -1.51530 -3.10880 -1.50896 0.00773 1.53395 3.11236 -0.02621 1.49393 -1.54911 -3.02721 -0.02492 0.03565 3.03794 -1.42231 1.66462 1.78863 -1.40762 0.69194 -2.50431 1.71516 -2.52093 -0.36019 2.85590 -1.38019 0.78056 -1.29604 0.75105 2.91179 -1.77682 0.29531 2.46119 -2.85065 -0.77851 1.38736 1.23488 -2.97617 -0.81029 -0.00231 3.10963 0.01215 -3.09945 -1.52054 0.54642 2.69094 1.59394 -2.62228 -0.47777 -0.01275 1.51155 -1.53688 0.02311 -1.50558 1.54349 0.01278 1.54171 -1.50735 -0.01440 -1.53889 1.50943 -0.02430 3.09151 0.00787 -3.10829 2.49524 -1.72859 0.35331 -0.66965 1.38970 -2.81158 -0.01089 3.10254 0.00019 -3.11359 2.55517 -1.66439 0.41294 -0.61188 1.45174 -2.75412 -0.00237 3.11806 0.02354 -3.09725 2.36664 -1.86277 0.23065 -0.79410 1.25967 -2.93009 3.10520 -0.02628 0.01865 -3.11282 -3.09138 0.03760 -0.00273 3.12625 -0.02156 3.12974 3.10984 -0.02204 -0.01041 3.13671 -3.13931 0.00781 0.00831 -3.13100 3.14014 0.00083 0.00765 -3.13622 -3.13950 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000005 0.017455 0.002425 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.438530e-08 def2SVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 460 A 460 856 490 115 115 3591.7783709043 52 52 52 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0684865793 PCM UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 C18H24O8Rh2 C1 1 C1 1 C1 1 0.2027092 0.1324938 0.1216531 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 487 487 487 487 487 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 1 1 -1521.02058672288 -1521.02058672 1 1.369958364532e+03 -1.069249109606e+04 4.209802260480e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4026036994 LenY= 4025796404 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. 16029 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4026531840 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 156 IRICut= 390 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 3.97D-14 1.00D-09 XBig12= 4.34D+02 1.19D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 3.97D-14 1.00D-09 XBig12= 2.50D+02 3.07D+00. 156 vectors produced by pass 2 Test12= 3.97D-14 1.00D-09 XBig12= 5.20D+00 5.27D-01. 156 vectors produced by pass 3 Test12= 3.97D-14 1.00D-09 XBig12= 3.40D-02 3.39D-02. 156 vectors produced by pass 4 Test12= 3.97D-14 1.00D-09 XBig12= 1.36D-04 1.30D-03. 150 vectors produced by pass 5 Test12= 3.97D-14 1.00D-09 XBig12= 3.13D-07 5.23D-05. 56 vectors produced by pass 6 Test12= 3.97D-14 1.00D-09 XBig12= 4.52D-10 1.89D-06. 3 vectors produced by pass 7 Test12= 3.97D-14 1.00D-09 XBig12= 5.52D-13 8.06D-08. 1 vectors produced by pass 8 Test12= 3.97D-14 1.00D-09 XBig12= 7.23D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.68D-14 Solved reduced A of dimension 990 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 441.045 -7.378 361.333 -1.834 4.100 328.840 518.559 -41.032 404.208 3.219 3.170 375.591 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT17906.600S 2023-10-12T19:07:53.000 -19.22506 -19.22241 -19.22226 -19.22158 -19.22155 -19.22021 -19.21927 -19.21909 -10.36093 -10.35878 -10.35763 -10.35736 -10.31788 -10.28913 -10.25711 -10.24297 -10.24274 -10.24168 -10.24081 -10.24058 -10.23900 -10.23413 -10.23099 -10.23002 -10.22873 -10.22832 -3.30479 -3.25157 -2.04839 -2.04598 -2.03948 -2.00196 -2.00169 -1.97655 -1.10774 -1.10214 -1.10049 -1.09974 -1.01598 -1.01085 -1.00844 -1.00824 -0.90990 -0.87300 -0.78734 -0.76676 -0.75720 -0.75504 -0.75298 -0.75272 -0.73324 -0.72307 -0.63047 -0.62510 -0.58341 -0.57382 -0.56260 -0.56058 -0.55821 -0.53940 -0.52919 -0.52154 -0.50986 -0.50463 -0.50054 -0.50018 -0.49492 -0.49241 -0.49130 -0.48506 -0.48257 -0.48049 -0.47900 -0.47404 -0.47034 -0.46847 -0.45368 -0.43832 -0.42060 -0.41989 -0.41703 -0.41631 -0.41548 -0.41403 -0.40952 -0.39853 -0.39787 -0.39480 -0.39283 -0.38796 -0.38183 -0.37691 -0.37229 -0.36362 -0.36243 -0.35537 -0.35211 -0.33480 -0.33329 -0.33298 -0.32935 -0.32851 -0.32711 -0.31551 -0.31389 -0.30678 -0.27787 -0.27267 -0.27123 -0.26969 -0.26674 -0.22182 -0.21536 -0.21375 -0.21237 -0.04909 -0.04445 -0.04086 -0.00917 -0.00830 0.00531 0.01398 0.01546 0.02179 0.02882 0.03238 0.04089 0.06130 0.06414 0.06633 0.08097 0.08763 0.09723 0.10824 0.10984 0.12097 0.12486 0.12635 0.12886 0.13675 0.14163 0.14489 0.14582 0.14769 0.14992 0.15103 0.15153 0.15765 0.16020 0.16310 0.16721 0.16849 0.17496 0.17811 0.18633 0.18860 0.20259 0.21100 0.21799 0.22820 0.23231 0.23468 0.23802 0.24552 0.25183 0.26837 0.27334 0.29583 0.30335 0.32429 0.33001 0.33358 0.34201 0.34505 0.34619 0.36864 0.37625 0.38376 0.38435 0.39402 0.39638 0.39919 0.40122 0.42142 0.42459 0.42849 0.43336 0.44025 0.44328 0.44760 0.45047 0.46327 0.46741 0.47165 0.47423 0.47911 0.48453 0.49104 0.49492 0.50076 0.50285 0.51212 0.51693 0.53096 0.53613 0.54256 0.54701 0.55453 0.55790 0.56022 0.56147 0.56494 0.56829 0.57170 0.57881 0.58327 0.60415 0.60774 0.61236 0.62109 0.62757 0.63001 0.63154 0.63288 0.63888 0.64104 0.65003 0.65561 0.65837 0.65882 0.66662 0.67084 0.67204 0.68692 0.69050 0.69221 0.69761 0.70065 0.70329 0.70726 0.71045 0.71256 0.71353 0.71626 0.72048 0.72368 0.72611 0.73025 0.73257 0.73556 0.73588 0.73636 0.74375 0.74735 0.74854 0.75363 0.75820 0.76468 0.76876 0.77338 0.77604 0.77869 0.78439 0.79590 0.80081 0.80679 0.81447 0.83573 0.84145 0.84698 0.85151 0.85431 0.86440 0.86832 0.87159 0.89725 0.89842 0.91775 0.92717 0.94134 0.96346 0.98141 1.01183 1.02165 1.04804 1.07229 1.08803 1.09501 1.10075 1.11109 1.14296 1.14601 1.16365 1.16512 1.17697 1.18093 1.20066 1.20167 1.22267 1.23207 1.24416 1.25174 1.26565 1.26786 1.28549 1.30284 1.31940 1.32530 1.34341 1.37344 1.37722 1.38221 1.39851 1.41271 1.43217 1.44009 1.45255 1.47390 1.48457 1.48975 1.49569 1.50321 1.51093 1.52284 1.52709 1.54036 1.56059 1.56279 1.60375 1.60611 1.61188 1.61529 1.62261 1.63886 1.64887 1.67015 1.68487 1.69263 1.71469 1.75802 1.76969 1.77496 1.77699 1.79294 1.79515 1.79802 1.80376 1.81847 1.82622 1.82848 1.83722 1.84140 1.85572 1.87165 1.88132 1.88571 1.89905 1.93014 1.93848 1.97265 1.97735 1.98793 1.99845 2.00595 2.02476 2.03288 2.04595 2.06359 2.07420 2.08558 2.09559 2.09669 2.10166 2.11285 2.11403 2.13392 2.14234 2.15014 2.15747 2.15978 2.16287 2.17088 2.18164 2.20563 2.21776 2.22982 2.23136 2.24366 2.26334 2.27582 2.28307 2.28483 2.30088 2.31531 2.32581 2.33130 2.36528 2.39563 2.42048 2.43957 2.44039 2.44203 2.46797 2.47222 2.47743 2.52467 2.53081 2.56307 2.61696 2.62982 2.63206 2.63715 2.65604 2.66391 2.67247 2.68059 2.68790 2.71301 2.71863 2.74192 2.76992 2.77213 2.78040 2.79298 2.79375 2.82643 2.83344 2.83574 2.84026 2.86396 2.92860 2.94095 2.96189 2.96680 2.96998 2.97528 3.05070 3.08761 3.09120 3.09356 3.11902 3.19450 3.20367 3.20741 3.20815 3.37233 3.37479 3.38009 3.38434 3.40829 3.57849 3.58178 3.58414 3.58916 3.66347 3.67013 3.67923 3.69427 48.72284 48.94750 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Rh C C O C O Rh O C O O C O O C O C H H H C H H H C H H H C H H H C C C C H C H C H H H H C H H H C H H H 0.104942 -0.104209 -0.282478 -0.370978 0.346589 -0.380359 0.534413 -0.378859 0.352813 -0.381896 -0.378876 0.346518 -0.373947 -0.373391 0.353404 -0.388872 -0.347076 0.156728 0.168704 0.154478 -0.346835 0.168842 0.156862 0.154779 -0.346960 0.156909 0.170519 0.154060 -0.346462 0.161551 0.168013 0.154137 -0.018262 -0.086065 -0.099382 -0.113083 0.114116 -0.112632 0.116542 -0.104027 0.110029 0.110336 0.111407 0.293151 -0.256984 0.173692 0.158543 0.175608 -0.283414 0.171658 0.225690 0.150014 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 21 25 29 33 34 35 36 38 40 45 49 Rh C C O C O Rh O C O O C O O C O C C C C C C C C C C C C 0.104942 -0.104209 0.010673 -0.370978 0.346589 -0.380359 0.534413 -0.378859 0.352813 -0.381896 -0.378876 0.346518 -0.373947 -0.373391 0.353404 -0.388872 0.132834 0.133648 0.134528 0.137240 -0.018262 0.028051 0.017160 -0.003054 -0.002296 0.007381 0.250859 0.263947 0.00000 -2.73051443e+00 2.46373743e+00 -3.53902453e-01 4.41044873e+02 -7.37772284e+00 3.61332985e+02 -1.83360571e+00 4.10005045e+00 3.28840150e+02 -524.1188 -2.3237 0.0008 0.0009 0.0010 3.5135 7.1209 20.2630 24.2304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -524.1187 20.2462 24.1374 30.6392 42.2990 48.7446 50.8396 53.2300 56.3765 60.4819 65.4302 66.2558 73.9643 83.2318 118.9028 126.0672 128.4873 138.0685 143.1784 152.0901 165.1685 174.7529 185.0206 207.3904 210.8865 217.2855 222.5512 237.0038 245.1465 246.9410 251.8934 290.6062 293.1256 294.6741 302.1413 312.8342 326.1505 330.7310 347.3420 363.3367 380.2065 385.5196 412.4926 446.1724 459.6269 535.8499 586.6226 586.9808 596.7269 600.8226 617.5967 625.0715 629.8307 632.3210 633.9707 654.9022 666.9850 716.2949 718.2124 719.6030 734.9151 741.4026 774.4121 861.1058 868.7766 894.6574 918.4239 940.6416 982.1443 982.5222 990.7102 991.4306 995.1744 996.7553 1017.5952 1023.2810 1037.3267 1037.7153 1038.0778 1038.4338 1051.9633 1061.6989 1062.3313 1062.6055 1062.9659 1063.3736 1087.4662 1109.8878 1159.2892 1166.8941 1193.9197 1261.0452 1286.8319 1339.7347 1367.6546 1367.9081 1368.2624 1370.4859 1391.6245 1392.9832 1402.6758 1434.9434 1435.3490 1435.5499 1436.2553 1436.5303 1442.2047 1449.2535 1449.4938 1450.1561 1450.7763 1457.0624 1477.6098 1488.2512 1500.6351 1503.8718 1503.9690 1513.6488 1525.7898 1553.3660 1620.3975 1621.1575 1650.1466 1660.0809 1687.5378 1702.8794 2171.6330 3051.1132 3058.1009 3059.2337 3059.2811 3059.3989 3060.1900 3139.5636 3143.1894 3152.9852 3153.6711 3154.7430 3155.0087 3181.2473 3188.3527 3188.8228 3189.6639 3190.3657 3193.8838 3201.0601 3209.8752 3218.4477 3220.4011 3225.1889 1.5902 1.4361 1.8788 1.2186 4.3991 1.2526 1.4189 2.5033 3.6528 2.8725 2.2925 3.0175 5.3261 4.5681 2.9307 2.8499 2.4364 4.3787 2.1376 5.7715 4.7609 4.0298 3.6810 7.2429 1.3933 5.4404 6.4574 6.3880 6.6937 6.8179 6.0605 4.7125 4.1138 6.3300 6.3398 7.4387 6.6432 5.5335 7.2463 3.7129 9.0631 9.4574 2.8911 2.4509 2.5274 3.3747 4.4861 4.5496 4.7545 4.8516 2.6742 5.1969 2.7626 2.8350 2.8069 5.2218 2.7334 7.6134 6.9364 1.5334 7.3636 7.2448 2.3134 1.2572 2.4618 4.1301 1.2713 1.5785 5.7571 5.7847 1.5410 3.7435 5.4306 1.4107 4.2454 1.3770 1.5274 1.5396 1.5302 1.5280 1.3932 1.8362 2.0274 1.8463 1.8578 1.8402 1.5803 1.4677 1.3637 1.0680 1.1086 3.1348 3.2579 1.3889 1.3118 1.3116 1.3122 1.2982 2.0043 2.3842 1.2364 1.1537 1.0642 1.0640 1.1092 1.0573 1.1047 1.1052 1.1058 1.0934 1.0709 1.0847 1.1014 2.3638 6.9384 6.2395 6.4681 7.4522 2.4344 3.3999 8.8340 8.8837 9.2794 6.2200 6.3307 9.8588 1.0710 1.0402 1.0414 1.0397 1.0399 1.0394 1.0392 1.1024 1.1012 1.1018 1.1011 1.1003 1.0999 1.1061 1.1084 1.1087 1.1088 1.1078 1.0856 1.0891 1.0942 1.0970 1.1021 1.0981 0.2574 0.0003 0.0006 0.0007 0.0046 0.0018 0.0022 0.0042 0.0068 0.0062 0.0058 0.0078 0.0172 0.0186 0.0244 0.0267 0.0237 0.0492 0.0258 0.0787 0.0765 0.0725 0.0742 0.1835 0.0365 0.1513 0.1884 0.2114 0.2370 0.2450 0.2266 0.2345 0.2083 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0.8667 0.9055 0.9538 0.2129 0.0338 0.1574 1.1852 3.3914 0.1211 1.1466 6.3322 0.2546 0.1394 12.3235 22.4982 24.1488 81.3166 79.2081 1.0404 14.5737 14.4979 23.8322 0.0686 0.7200 0.2356 7.7037 1.1509 1.5392 0.4026 18.5171 17.5820 13.1990 11.0510 150.9183 132.4019 74.6218 0.4779 1.0293 16.7610 1.1284 4.8191 1.2335 14.3335 1.5968 0.9762 1.5899 10.8981 3.5522 2.1704 0.1797 3.4760 1.0593 0.8164 1.2907 1.8639 6.3631 109.6537 2.5302 5.3236 43.2327 34.7622 4.3377 77.2982 11.3454 30.6556 0.4678 0.0254 39.4052 10.4566 5.9217 10.7234 10.6466 2.0143 7.4766 4.3579 5.0280 24.6713 1.5751 6.6927 2.5958 8.9206 146.7837 6.5603 70.7515 8.1579 52.8600 30.0406 0.2799 61.6383 7.0434 522.8485 563.1721 571.0419 42.1161 10.9125 8.3795 5.9825 2.3108 3.2303 2.0971 9.5338 1450.3105 25.0059 2.1346 24.3033 2.8619 1.8209 1.7769 1.9886 2.5495 20.9766 1.8915 2.8103 2.1201 2.9808 2.0945 3.0104 2.8524 2.5134 3.4276 2.5171 2.4419 17.3043 22.3230 6.3919 6.1193 -0.01 0.00 -0.00 0.05 -0.07 0.12 0.03 -0.04 -0.16 0.00 -0.00 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