Gaussian 16 GINC-EXP-1-48 MORROWE NMR incorrect structure lowlevel theory ES64L-G16RevC.01 9-Nov-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RB3LYP GenECP FOpt # opt=calcfc freq rb3lyp/genecp em=gd3 632.0364000000002 0 1 AuxInfo=1/0/N:1;15;16;17;18;19;23;27;31;36;37;38;39;42;45;51;52;53;54;56;58;35;2;4;7;8;9;10;11;12;13;14;5;6;3;20;21;22;24;25;26;28;29;30;32;33;34;40;41;43;44;46;47;48;49;50;55;57;59;60;61/rA:61nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8258,3.425,-.7793;-1.6345,4.478,-.0436;-.6269,2.3935,-1.5818;1.4824,4.334,-.4721;1.0013,.396,-.2732;1.9419,-1.7132,.425;.6173,-2.6309,-.8834;.5108,-1.7893,1.9142;3.1975,-.644,1.6738;3.3169,-1.5203,-1.1048;-.3742,.2017,1.2771;-.3122,-.6481,-1.4862;2.3354,1.3396,.9835;2.411,.4493,-1.7762;3.1258,.6243,1.6838;3.2604,-.4967,-1.8556;-.2027,-1.9209,-1.5413;-.3301,-.8447,2.0099;4.3173,-.373,-2.9302;4.0037,.3101,-3.7009;5.2568,-.0147,-2.465;4.5216,-1.3594,-3.3603;-1.1607,-2.6286,-2.4722;-1.1242,-2.1551,-3.4593;-.9093,-3.6879,-2.5504;-2.1816,-2.5144,-2.0906;-1.4031,-.9685,3.0677;-2.3718,-1.1265,2.5743;-1.1896,-1.8074,3.7341;-1.4689,-.0332,3.6365;4.0413,1.3576,2.6368;3.5949,1.3325,3.6345;5.0088,.8568,2.6877;4.1615,2.3982,2.3325;.2379,2.3762,-1.061;-2.566,3.692,-.035;-3.2165,3.2102,1.2496;-3.1669,3.1441,-1.3246;-3.4679,1.6892,1.2399;-4.1803,3.736,1.3425;-2.5886,3.5176,2.0906;-3.421,1.6233,-1.2773;-4.1345,3.6531,-1.4603;-2.5377,3.449,-2.1689;-4.2404,1.2525,-.0233;-4.0277,1.404,2.1387;-2.5072,1.1664,1.2766;-3.9542,1.3128,-2.183;-2.474,1.0687,-1.2669;-5.1757,1.833,-.0601;-4.6185,-.2151,.006;-3.6374,-1.2193,.0336;-5.9658,-.5971,.0092;-4.002,-2.5671,.0707;-2.5861,-.9418,.0219;-6.3335,-1.9443,.0398;-6.7381,.1689,-.0146;-5.3512,-2.9347,.0721;-3.2271,-3.3293,.1053;-7.3849,-2.2198,.041;-5.6286,-3.9848,.104; g16 Output=TS1_Conf1_2_IRCFragment.log nprocshared=16 mem=32GB # opt=calcfc freq rb3lyp/genecp em=gd3 1/10=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,71=2,74=-5,116=1,124=31,140=1/1,2,3 4//1 5/5=2,38=5/2 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 1/10=4,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NMR incorrect structure lowlevel theory Add virtual bond connecting atoms H44 and H3 Dist= 4.27D+00. Add virtual bond connecting atoms H47 and O11 Dist= 4.42D+00. Add virtual bond connecting atoms H49 and H3 Dist= 4.34D+00. 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 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 1 1 2 3 3 3 5 5 5 5 5 5 6 6 6 6 7 8 9 10 11 11 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58 4 35 36 35 44 49 6 11 12 13 14 35 7 8 9 10 17 18 15 16 18 47 17 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 1.1626 1.2349 1.2188 1.0096 2.2604 2.2948 2.4126 2.0816 2.0705 2.0614 2.0613 2.2638 2.0756 2.0667 2.0687 2.0659 1.2686 1.2683 1.2703 1.2707 1.2782 2.341 1.2787 1.2754 1.2738 1.5114 1.5123 1.5117 1.5118 1.0765 1.1079 1.0953 1.0954 1.0916 1.0959 1.0985 1.0925 1.0966 1.0932 1.0906 1.0907 1.5184 1.5246 1.5416 1.1019 1.0937 1.5426 1.1018 1.0962 1.5437 1.0966 1.0944 1.5431 1.0959 1.0975 1.1015 1.5158 1.4042 1.4004 1.3968 1.0873 1.3968 1.0879 1.3984 1.0875 1.3953 1.0868 1.0866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 35 35 44 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 8 9 6 6 6 6 5 5 18 5 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 1 3 2 2 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 3 39 39 39 42 42 50 3 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 11 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 44 45 45 45 45 45 45 49 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 44 49 49 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 9 10 17 18 15 16 18 47 47 17 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 3 5 5 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 38 42 50 51 50 51 51 42 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 149.9971 127.4997 67.9657 87.7363 88.6228 88.3662 88.1082 88.2816 90.939 96.7752 91.1302 91.3335 89.4309 91.7202 87.379 87.4404 88.3248 87.6743 87.912 89.7755 89.957 90.2484 89.6985 119.4701 119.0816 119.1139 118.8928 118.7213 124.2959 111.6481 118.2233 118.6233 118.8351 126.1963 117.0797 116.7096 126.2266 117.0452 116.7167 126.1609 117.8396 115.9954 126.108 117.543 116.3369 110.9139 108.7073 109.6163 110.0316 110.1542 107.3363 109.3533 110.6366 109.097 110.322 107.4468 109.9183 108.8689 110.5462 109.6133 109.6245 107.625 110.4989 108.4754 110.1195 110.7156 108.0045 108.7535 110.6917 120.7225 120.197 118.905 122.548 121.808 115.6383 112.1868 107.1333 108.381 109.1922 112.0775 107.6528 113.1609 106.5163 108.9818 108.3357 113.1037 106.3042 111.4618 109.5551 109.1451 109.9782 109.3643 107.2368 110.4419 109.5153 110.8752 110.1929 109.2116 106.5303 98.9311 109.3468 107.6489 112.5169 107.2837 112.3802 107.4011 113.6714 121.2294 120.2757 118.4947 120.5439 119.5297 119.926 121.0915 119.3915 119.5169 120.3721 119.4162 120.2104 119.9861 119.9418 120.0719 119.5104 120.0279 120.4608 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 4 6 11 12 7 8 11 4 6 11 12 7 8 11 1 5 5 5 6 6 47 1 5 5 5 6 6 47 35 35 14 13 9 10 39 35 35 14 13 9 10 39 2 11 6 6 5 5 2 2 11 6 6 5 5 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 185.4401 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.5115 175.8445 176.989 175.1147 176.2368 175.3747 183.9521 180.1717 179.5109 180.6611 180.1668 180.0996 179.7465 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 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 44 44 49 49 35 49 35 44 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 12 12 13 13 35 35 6 11 14 35 6 11 14 35 6 12 13 35 11 11 12 12 13 13 14 14 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 47 47 5 5 5 18 18 18 5 5 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 2 2 2 38 38 38 2 2 2 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 36 42 43 37 37 37 46 46 46 47 47 47 38 38 38 48 48 48 49 49 49 38 45 48 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 60 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 35 35 35 35 44 44 49 49 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 35 35 35 35 35 35 35 35 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 18 18 39 39 39 39 39 39 17 17 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 44 44 44 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 49 49 49 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 58 1 5 1 5 38 38 42 42 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 47 18 47 18 47 18 47 17 17 17 17 15 15 15 15 16 16 16 16 1 3 1 3 1 3 1 3 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 8 27 37 45 46 37 45 46 7 23 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 3 3 3 42 50 51 42 50 51 42 50 51 39 50 51 39 50 51 39 50 51 3 3 3 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 61 -28.6294 146.566 -141.1618 34.0337 -84.7923 42.9722 134.3827 -15.732 90.2725 0.4225 -89.8943 -179.6772 1.9383 -87.9118 -178.2285 91.9886 -178.7228 91.4272 1.1104 -88.6725 -89.2384 -179.0884 90.5948 0.8119 -1.3483 -153.3461 87.3408 -64.657 -89.6758 118.3264 178.48 26.4822 -2.8737 -90.6497 85.2064 172.6104 -1.6051 86.1031 -89.7287 -177.0893 -1.5767 -90.1611 86.8073 178.5555 101.0623 -74.159 -170.5101 14.2685 9.9119 -165.3095 -79.4395 105.3392 -1.7168 86.6163 -89.6287 0.3536 -87.0923 88.0195 -1.022 -89.3353 86.9005 -0.3436 87.0967 -88.0273 -0.1124 -179.3438 -1.6278 177.0575 0.0296 178.5972 -0.8694 177.8494 2.134 -176.5653 157.4691 -21.2302 -64.2917 56.3426 177.3063 141.2302 -98.1355 22.8282 2.4472 -178.3089 1.3142 -177.2581 1.8536 -176.8689 -80.6672 37.3325 160.0741 98.0388 -143.9615 -21.2199 160.6032 -78.2955 38.7482 -20.5539 100.5474 -142.4089 -129.6994 -7.9898 113.0496 50.991 172.7006 -66.26 -110.5165 9.9568 132.0009 68.2984 -171.2284 -49.1842 -135.599 104.5838 -11.3179 45.2595 -74.5577 169.5406 135.2162 -105.8541 8.4546 -45.6353 73.2944 -172.3969 -52.3586 -174.3123 68.5466 66.2506 -55.7031 -172.8442 -174.5609 63.4854 -53.6557 52.1098 173.6392 -69.0876 -65.7637 55.7656 173.0388 176.6603 -61.8103 55.4628 62.2095 -64.5847 176.6561 59.9501 -56.2908 -174.4306 -178.3411 65.418 -52.7218 -60.8268 -177.0677 64.7925 -59.2578 57.2151 175.0442 179.6148 -63.9123 53.9168 62.9228 179.3957 -62.7752 -7.1834 -129.1031 111.9029 -62.7286 117.1176 61.2262 -118.9276 178.9858 -1.1681 179.5062 -0.7365 -0.3427 179.4146 -179.8125 0.3072 0.0378 -179.8425 0.4154 -179.1785 -179.341 1.0652 0.1973 -179.9485 -179.9226 -0.0684 -0.1755 -179.8202 179.4151 -0.2296 -0.1281 179.5151 -179.9821 -0.339 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum Step number 109 out of a maximum of 366 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00011 0.00015 0.00029 0.00114 0.00143 0.00166 0.00251 0.00318 0.00340 0.00410 0.00599 0.00677 0.00755 0.00780 0.00834 0.00919 0.01073 0.01206 0.01245 0.01284 0.01360 0.01471 0.01629 0.01746 0.01787 0.01911 0.02119 0.02183 0.02401 0.02443 0.02551 0.02671 0.02691 0.02787 0.02846 0.03034 0.03173 0.03292 0.03399 0.03459 0.03535 0.03734 0.03747 0.03829 0.03969 0.04137 0.04213 0.04288 0.04373 0.04469 0.04556 0.04778 0.05056 0.05087 0.05211 0.05376 0.05490 0.05577 0.05679 0.05728 0.05784 0.05818 0.05868 0.05894 0.05997 0.06114 0.06234 0.06496 0.06753 0.06773 0.06904 0.06972 0.07634 0.07837 0.08180 0.08276 0.08417 0.09707 0.09797 0.09983 0.10952 0.11242 0.11284 0.11948 0.12120 0.12368 0.12434 0.12672 0.12717 0.12790 0.12814 0.12840 0.12893 0.13305 0.13528 0.13838 0.13916 0.14137 0.14222 0.14380 0.14563 0.14743 0.15167 0.15722 0.16017 0.17535 0.18042 0.19245 0.19372 0.19490 0.19530 0.20293 0.20822 0.20962 0.21110 0.21145 0.21486 0.21939 0.22129 0.22483 0.23151 0.23247 0.26017 0.26779 0.28723 0.29429 0.29730 0.30132 0.30338 0.30588 0.31098 0.31488 0.31718 0.32204 0.32539 0.32979 0.33298 0.33442 0.33525 0.33731 0.34181 0.34271 0.34434 0.34475 0.34765 0.34876 0.35134 0.35221 0.35314 0.35524 0.35660 0.35761 0.35969 0.36032 0.36132 0.36194 0.37577 0.37975 0.41803 0.42197 0.42557 0.46461 0.47125 0.47361 0.50601 0.50885 0.51249 0.52110 0.54229 0.56572 0.60140 0.61133 0.61720 0.82615 0.85843 0.99448 -6.10886183e-10 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 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 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 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 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 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 2.21015 2.31937 2.31796 1.96166 7.79160 7.50068 4.56474 3.92043 3.94973 3.89152 3.90102 4.35204 3.89978 3.91358 3.90920 3.90156 2.39891 2.40046 2.39923 2.40229 2.41211 4.31682 2.41380 2.41075 2.40801 2.85579 2.85703 2.85732 2.85491 2.06505 2.07154 2.06243 2.06317 2.06371 2.07168 2.06078 2.07153 2.06389 2.06398 2.06309 2.07183 2.85864 2.85323 2.92452 2.07721 2.06667 2.92630 2.07570 2.06579 2.92064 2.07168 2.06456 2.92128 2.07086 2.06803 2.07944 2.87304 2.65245 2.64404 2.63457 2.04620 2.64224 2.05612 2.64161 2.05333 2.63842 2.05416 2.05346 2.65578 2.03911 0.62561 1.52885 1.52848 1.54048 1.53704 1.60386 1.54940 1.62728 1.55731 1.66211 1.56709 1.55187 1.58879 1.54248 1.54054 1.52940 1.53390 1.59705 1.54987 1.56076 1.57084 2.07950 2.07139 2.07828 2.07592 2.08001 1.78154 1.99876 2.06582 2.07262 2.07138 2.20173 2.04895 2.03223 2.20468 2.04687 2.03140 2.20238 2.03413 2.04589 2.19872 2.05319 2.03121 1.91945 1.89733 1.92873 1.88239 1.93364 1.90124 1.93028 1.91915 1.89221 1.93206 1.89984 1.88927 1.92816 1.89631 1.91713 1.90911 1.92221 1.89031 1.92418 1.92533 1.89535 1.93620 1.88718 1.89448 2.15034 2.04798 2.07651 2.15423 2.12608 1.99741 1.90714 1.88966 1.92164 1.91623 1.93385 1.89478 1.86330 1.92115 1.91280 1.91442 1.94660 1.90532 1.97074 1.90736 1.88692 1.91642 1.92022 1.85859 1.95809 1.91662 1.88599 1.92178 1.90315 1.87598 1.21040 1.93123 1.88731 1.93927 1.87878 1.93300 1.89220 1.82253 2.09654 2.12257 2.06405 2.11690 2.08121 2.08488 2.10815 2.08587 2.08917 2.09158 2.07968 2.11184 2.09953 2.08828 2.09537 2.08616 2.09892 2.09809 3.22182 3.15614 3.06589 3.06896 3.07188 3.07444 3.37485 3.16250 3.09197 3.16442 3.12684 3.15993 3.13437 3.46426 -3.08294 0.20109 -2.92474 0.35929 1.36207 1.11965 2.30548 -0.96206 1.65409 0.05616 -1.50584 -3.07820 0.04839 -1.54954 -3.11154 1.59928 -3.07844 1.60681 0.04481 -1.52755 -1.51033 -3.10826 1.61293 0.04056 -0.03605 -2.25727 1.49098 -0.73023 -1.57740 2.48458 -3.12802 0.93395 -0.09977 -1.62716 1.43780 3.02544 -0.04619 1.48328 -1.58333 3.11099 -0.05389 -1.58281 1.48669 3.03849 1.70730 -1.56841 -2.96665 0.04083 0.15900 -3.11670 -1.40775 1.59973 -0.01464 1.52513 -1.54912 -0.09754 -1.63920 1.43215 -0.06003 -1.60096 1.47384 -0.04203 1.50119 -1.57140 -0.06583 3.11953 0.10159 -3.02757 0.04264 -3.07227 0.01142 3.12920 -0.03358 3.09572 2.08176 -1.07213 -0.84882 1.49595 -2.79384 3.08821 -0.85021 1.14319 0.12388 -3.06174 0.01186 3.12700 0.03775 -3.08021 -2.59373 -0.44933 1.62484 0.57192 2.71632 -1.49270 2.48642 -1.73951 0.34615 -0.67660 1.38066 -2.81686 -2.70929 -0.57018 1.49220 0.47203 2.61113 -1.60968 -0.30279 1.79154 -2.42675 2.85003 -1.33882 0.72608 -2.01483 2.18184 0.11288 1.01619 -1.07033 -3.13929 1.96823 -2.23820 -0.14250 -1.06477 1.01198 3.10769 -0.89862 -3.03698 1.23000 1.17141 -0.96694 -2.98315 -3.01896 1.12587 -0.89034 1.01517 -3.12480 -1.08342 -1.06595 1.07725 3.11864 3.10421 -1.03577 1.00562 0.29756 -1.76196 2.40290 0.89042 -1.16325 3.04530 3.02371 0.97003 -1.10460 -1.21936 3.01015 0.93552 -0.95794 1.10096 -3.11643 -3.09823 -1.03933 1.02646 1.13066 -3.09363 -1.02784 0.72161 -1.41108 2.78912 -1.03014 2.12000 1.12373 -2.00931 -3.10184 0.04831 -3.13402 0.02889 -0.00070 -3.12097 3.13293 -0.00934 -0.00026 3.14065 0.00180 -3.12585 3.12203 -0.00562 0.00011 3.14002 -3.14079 -0.00089 -0.00192 -3.14029 3.12547 -0.01290 0.00098 3.13935 -3.13892 -0.00055 -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 0.00000 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 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2.39923 2.40229 2.41211 4.31684 2.41380 2.41075 2.40801 2.85579 2.85703 2.85732 2.85490 2.06505 2.07154 2.06243 2.06317 2.06371 2.07169 2.06078 2.07153 2.06389 2.06398 2.06309 2.07183 2.85865 2.85323 2.92452 2.07721 2.06667 2.92630 2.07570 2.06580 2.92065 2.07168 2.06456 2.92128 2.07086 2.06803 2.07944 2.87304 2.65245 2.64404 2.63457 2.04620 2.64224 2.05612 2.64161 2.05333 2.63842 2.05416 2.05346 2.65576 2.03907 0.62561 1.52885 1.52848 1.54048 1.53704 1.60386 1.54940 1.62729 1.55731 1.66212 1.56709 1.55186 1.58878 1.54248 1.54054 1.52940 1.53390 1.59705 1.54986 1.56076 1.57084 2.07950 2.07139 2.07828 2.07592 2.08001 1.78149 1.99878 2.06582 2.07262 2.07138 2.20172 2.04894 2.03224 2.20468 2.04687 2.03140 2.20238 2.03414 2.04589 2.19873 2.05319 2.03121 1.91945 1.89733 1.92873 1.88239 1.93365 1.90124 1.93028 1.91915 1.89221 1.93207 1.89984 1.88927 1.92814 1.89631 1.91715 1.90910 1.92221 1.89032 1.92420 1.92531 1.89535 1.93622 1.88718 1.89446 2.15033 2.04796 2.07651 2.15423 2.12607 1.99741 1.90714 1.88965 1.92164 1.91623 1.93384 1.89478 1.86331 1.92115 1.91280 1.91442 1.94661 1.90531 1.97073 1.90737 1.88692 1.91642 1.92022 1.85859 1.95809 1.91662 1.88599 1.92179 1.90315 1.87599 1.21039 1.93123 1.88731 1.93926 1.87877 1.93301 1.89220 1.82250 2.09654 2.12257 2.06404 2.11690 2.08121 2.08488 2.10815 2.08587 2.08917 2.09158 2.07968 2.11184 2.09953 2.08829 2.09537 2.08616 2.09892 2.09809 3.22182 3.15615 3.06589 3.06896 3.07188 3.07444 3.37488 3.16249 3.09196 3.16442 3.12684 3.15993 3.13437 3.46429 -3.08297 0.20129 -2.92487 0.35940 1.36193 1.11964 2.30541 -0.96206 1.65413 0.05620 -1.50581 -3.07817 0.04843 -1.54950 -3.11151 1.59931 -3.07841 1.60685 0.04484 -1.52752 -1.51030 -3.10822 1.61296 0.04059 -0.03609 -2.25728 1.49094 -0.73025 -1.57743 2.48456 -3.12805 0.93394 -0.09980 -1.62719 1.43777 3.02540 -0.04622 1.48325 -1.58335 3.11097 -0.05393 -1.58284 1.48666 3.03845 1.70741 -1.56852 -2.96654 0.04072 0.15911 -3.11681 -1.40764 1.59962 -0.01469 1.52508 -1.54916 -0.09758 -1.63925 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-0.00070 -3.12097 3.13295 -0.00933 -0.00026 3.14065 0.00180 -3.12585 3.12203 -0.00562 0.00012 3.14002 -3.14079 -0.00089 -0.00192 -3.14029 3.12547 -0.01290 0.00098 3.13935 -3.13892 -0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001025 0.000119 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.266253e-10 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 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 1 1 2 3 3 3 5 5 5 5 5 5 6 6 6 6 7 8 9 10 11 11 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58 4 35 36 35 44 49 6 11 12 13 14 35 7 8 9 10 17 18 15 16 18 47 17 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 1.1696 1.2274 1.2266 1.0381 4.1231 3.9692 2.4156 2.0746 2.0901 2.0593 2.0643 2.303 2.0637 2.071 2.0687 2.0646 1.2694 1.2703 1.2696 1.2712 1.2764 2.2844 1.2773 1.2757 1.2743 1.5112 1.5119 1.512 1.5108 1.0928 1.0962 1.0914 1.0918 1.0921 1.0963 1.0905 1.0962 1.0922 1.0922 1.0917 1.0964 1.5127 1.5099 1.5476 1.0992 1.0936 1.5485 1.0984 1.0932 1.5455 1.0963 1.0925 1.5459 1.0959 1.0944 1.1004 1.5203 1.4036 1.3992 1.3942 1.0828 1.3982 1.088 1.3979 1.0866 1.3962 1.087 1.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 35 35 44 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 8 9 6 6 6 6 5 5 18 5 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 1 3 2 2 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 3 39 39 39 42 42 50 3 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 11 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 44 45 45 45 45 45 45 49 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 44 49 49 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 9 10 17 18 15 16 18 47 47 17 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 3 5 5 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 38 42 50 51 50 51 51 42 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 152.1651 116.8323 35.845 87.5968 87.5757 88.2628 88.0656 91.8947 88.7743 93.2365 89.2273 95.2319 89.7879 88.9156 91.0312 88.3775 88.2664 87.6282 87.8862 91.5042 88.8007 89.425 90.0024 119.1469 118.6821 119.0767 118.9415 119.1758 102.0748 114.5206 118.3625 118.7525 118.6815 126.1496 117.396 116.4381 126.3191 117.2772 116.3907 126.1872 116.5473 117.2209 125.9776 117.6394 116.3795 109.9766 108.7092 110.508 107.8529 110.7895 108.933 110.5969 109.9592 108.4154 110.6992 108.853 108.247 110.4753 108.6505 109.8434 109.3839 110.1344 108.3068 110.2471 110.3131 108.5957 110.9363 108.1276 108.5455 123.2051 117.3404 118.9753 123.4284 121.8152 114.443 109.2708 108.2695 110.1018 109.7918 110.8012 108.563 106.7591 110.0738 109.5955 109.6883 111.5322 109.1667 112.9149 109.2839 108.1127 109.8029 110.0207 106.4892 112.1901 109.8144 108.0593 110.11 109.0427 107.4859 69.3506 110.6514 108.1351 111.1119 107.6459 110.7527 108.415 104.4234 120.1228 121.6144 118.2611 121.2894 119.2445 119.4549 120.7879 119.5116 119.7005 119.8386 119.1569 120.9996 120.2944 119.6499 120.0556 119.5284 120.2595 120.2118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 4 6 11 12 7 8 11 4 6 11 12 7 8 1 5 5 5 6 6 47 1 5 5 5 6 6 35 35 14 13 9 10 39 35 35 14 13 9 10 2 11 6 6 5 5 2 2 11 6 6 5 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 184.5966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.8333 175.6624 175.8385 176.0057 176.1527 193.3644 181.1977 177.1566 181.308 179.1545 181.0507 179.586 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 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 44 44 49 49 35 49 35 44 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 12 12 13 13 35 35 6 11 14 35 6 11 14 35 6 12 13 35 11 11 12 12 13 13 14 14 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 47 47 5 5 5 18 18 18 5 5 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 2 2 2 38 38 38 2 2 2 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 36 42 43 37 37 37 46 46 46 47 47 47 38 38 38 48 48 48 49 49 49 38 45 48 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 35 35 35 35 44 44 49 49 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 35 35 35 35 35 35 35 35 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 18 18 39 39 39 39 39 39 17 17 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 44 44 44 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 49 49 49 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 1 5 1 5 38 38 42 42 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 47 18 47 18 47 18 47 17 17 17 17 15 15 15 15 16 16 16 16 1 3 1 3 1 3 1 3 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 8 27 37 45 46 37 45 46 7 23 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 3 3 3 42 50 51 42 50 51 42 50 51 39 50 51 39 50 51 39 50 51 3 3 3 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 -176.6393 11.5216 -167.5753 20.5856 78.0411 64.1512 132.0944 -55.1218 94.7726 3.218 -86.2781 -176.368 2.7727 -88.7819 -178.278 91.6321 -176.3818 92.0636 2.5675 -87.5224 -86.5354 -178.09 92.4139 2.3239 -2.0658 -129.332 85.4269 -41.8393 -90.3781 142.3557 -179.2223 53.5115 -5.7163 -93.2293 82.3801 173.345 -2.6467 84.9856 -90.7179 178.2467 -3.0878 -90.6881 85.1811 174.0927 97.8209 -89.8632 -169.9766 2.3393 9.1101 -178.5739 -80.6581 91.6578 -0.8389 87.3836 -88.7578 -5.5885 -93.9192 82.0559 -3.4397 -91.7284 84.4446 -2.4083 86.012 -90.0348 -3.7715 178.7361 5.8208 -173.4667 2.4432 -176.0281 0.6546 179.2897 -1.9239 177.3716 119.2758 -61.4287 -48.6339 85.7114 -160.0755 176.9416 -48.7132 65.4999 7.0976 -175.425 0.6796 179.1639 2.1628 -176.483 -148.6096 -25.7445 93.0962 32.7688 155.6339 -85.5253 142.4611 -99.6664 19.8332 -38.7665 79.106 -161.3944 -155.2307 -32.6689 85.4966 27.0451 149.607 -92.2276 -17.3486 102.6475 -139.0425 163.295 -76.709 41.6011 -115.4413 125.01 6.4673 58.2233 -61.3253 -179.868 112.7712 -128.2394 -8.1644 -61.0071 57.9823 178.0573 -51.4873 -174.0061 70.4737 67.117 -55.4018 -170.922 -172.9736 64.5076 -51.0126 58.1651 -179.0381 -62.0752 -61.0746 61.7221 178.685 177.8579 -59.3453 57.6176 17.0491 -100.9528 137.6763 51.0173 -66.6494 174.4829 173.2456 55.5788 -63.2888 -69.8642 172.4691 53.6014 -54.8858 63.0803 -178.5584 -177.5154 -59.5493 58.812 64.782 -177.252 -58.8907 41.3455 -80.849 159.8047 -59.0227 121.4673 64.3849 -115.1251 -177.7221 2.768 -179.5663 1.6553 -0.04 -178.8185 179.5039 -0.5352 -0.0149 179.946 0.103 -179.0982 178.8789 -0.3223 0.0066 179.9098 -179.9542 -0.051 -0.1098 -179.9251 179.0764 -0.7389 0.056 179.8714 -179.8468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 45 17 F and up 0 1 2 2 2 600.3243032 157.6910176 49.8841995 15.5966895 5.5099296 -0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 59.3442526 83.7426061 18.4530248 12.4194606 8.8172913 2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 53.4309068 65.6671843 16.8369862 11.3042136 8.0312444 4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 64.3993653 43.4625053 19.4020301 4.6879328 3.02795320 24.75265160 142.68442890 32.14068570 0.00000000 0.00000000 0.00000000 0.00000000 6 45 17 F and up 0 1 2 2 2 600.3243032 157.6910176 49.8841995 15.5966895 5.5099296 -0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 59.3442526 83.7426061 18.4530248 12.4194606 8.8172913 2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 53.4309068 65.6671843 16.8369862 11.3042136 8.0312444 4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 64.3993653 43.4625053 19.4020301 4.6879328 3.02795320 24.75265160 142.68442890 32.14068570 0.00000000 0.00000000 0.00000000 0.00000000 7 8 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 7 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 61 61 61 1.00e+00 60 T 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 0 0 0 0 0 0 0 0 0 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0.1464097 0.0897751 0.0757944 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 45. CalDSu exits because no D1Ps are significant. 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 186 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 180 vectors produced by pass 0 Test12= 5.60D-14 1.00D-09 XBig12= 2.05D-01 1.41D-01. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 5.60D-14 1.00D-09 XBig12= 8.82D-02 7.58D-02. 180 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 2.40D-03 5.17D-03. 180 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 1.93D-05 4.24D-04. 180 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 5.49D-08 2.04D-05. 162 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 6.09D-11 6.73D-07. 50 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 6.11D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 1112 with 186 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 8 1 8 45 45 8 8 8 8 8 8 8 8 6 6 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 7 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 -0.000720178 -0.000448631 -0.000123497 0.000031445 -0.000113395 -0.000210842 -0.000881597 0.000287610 -0.000900229 0.000944675 0.000405266 0.000501088 0.000309629 0.000126539 -0.000548378 -0.001054623 -0.000390648 -0.000221982 -0.000184906 0.000026378 -0.000108275 -0.000167072 0.000026418 -0.000051382 -0.000106461 -0.000093848 0.000062572 -0.000035974 0.000083062 -0.000148966 -0.000074341 0.000080351 -0.000204947 0.000072288 0.000105302 -0.000309829 -0.000022634 -0.000113966 0.000023385 -0.000202570 0.000303638 -0.000062233 0.000220854 0.000063661 -0.000395956 0.000624155 -0.000237794 -0.000022278 -0.000082222 0.000040733 -0.000083408 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AuxInfo=1/0/N:1;15;16;17;18;19;23;27;31;36;37;38;39;42;45;51;52;53;54;56;58;35;2;4;7;8;9;10;11;12;13;14;5;6;3;20;21;22;24;25;26;28;29;30;32;33;34;40;41;43;44;46;47;48;49;50;55;57;59;60;61/rA:61nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3375,3.6362,.5139;-1.5722,3.5929,-1.7311;-.1885,3.2611,-.715;2.1167,4.2563,1.1273;.9521,.6372,.0003;1.4776,-1.7161,.1446;.1186,-2.0526,-1.3715;-.0013,-1.8938,1.5835;2.8351,-1.234,1.6292;2.9314,-1.4011,-1.2871;-.4156,.3364,1.5309;-.4632,.1411,-1.4555;2.4006,.9838,1.4224;2.3806,.7937,-1.4818;3.0162,-.0131,1.9269;3.0625,-.239,-1.7854;-.5209,-1.0698,-1.858;-.5811,-.8411,1.995;4.1494,-.0467,-2.8185;3.8057,.6363,-3.5993;5.0198,.4092,-2.3325;4.4448,-1.0065,-3.2459;-1.4794,-1.3789,-2.9858;-1.6377,-.496,-3.6082;-1.0967,-2.2089,-3.5834;-2.439,-1.6827,-2.5513;-1.5465,-.9783,3.149;-1.8419,-2.0201,3.2775;-1.0538,-.6245,4.0621;-2.427,-.357,2.9715;4.0819,.3022,2.951;3.807,1.1926,3.5206;4.2361,-.5522,3.6129;5.0213,.5101,2.4254;.5553,2.9041,-.085;-2.6625,3.2615,-1.2773;-2.9907,3.2789,.1993;-3.7376,2.6585,-2.1493;-3.2565,1.8323,.6805;-3.8921,3.891,.3447;-2.1687,3.7305,.7617;-3.9136,1.1902,-1.69;-4.6816,3.2038,-2.0152;-3.4349,2.7173,-3.198;-4.2902,1.0874,-.1942;-3.5983,1.8542,1.7219;-2.3062,1.2933,.6773;-4.6751,.6973,-2.305;-2.9671,.6668,-1.8567;-5.2669,1.5766,-.0618;-4.42,-.3668,.2299;-3.2986,-1.2106,.205;-5.6443,-.9041,.6423;-3.3919,-2.5501,.5801;-2.3392,-.8067,-.0931;-5.7461,-2.2467,1.019;-6.5266,-.2679,.6702;-4.6218,-3.0739,.9888;-2.4986,-3.1685,.5618;-6.7063,-2.6445,1.3377;-4.702,-4.1167,1.2838; Gaussian 16 GINC-EXP-1-48 MORROWE NMR incorrect structure lowlevel theory ES64L-G16RevC.01 RB3LYP GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 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 0 0 0 0 0 0 0 0 0 632.0364000000002 AuxInfo=1/0/N:1;15;16;17;18;19;23;27;31;36;37;38;39;42;45;51;52;53;54;56;58;35;2;4;7;8;9;10;11;12;13;14;5;6;3;20;21;22;24;25;26;28;29;30;32;33;34;40;41;43;44;46;47;48;49;50;55;57;59;60;61/rA:61nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5162,3.3614,1.3335;-1.4681,3.8366,-.7584;-.0479,3.2825,.0979;2.3111,3.8199,2.0586;1.1371,.5819,.0935;1.6857,-1.7233,-.3757;.2783,-1.6898,-1.8847;.2584,-2.2809,1.0175;3.0894,-1.6079,1.1394;3.0871,-1.0349,-1.7266;-.175,-.1162,1.541;-.3233,.4448,-1.3954;2.6307,.5833,1.5113;2.5127,1.1291,-1.3451;3.2711,-.4983,1.729;3.1919,.2171,-1.9201;-.3852,-.6268,-2.0878;-.3152,-1.3751,1.6986;4.2413,.6806,-2.9049;3.8657,1.5322,-3.4775;5.1242,1.0137,-2.3471;4.5294,-.136,-3.5692;-1.3794,-.658,-3.2266;-1.5658,.3504,-3.6014;-1.0108,-1.3048,-4.0257;-2.3211,-1.0767,-2.8529;-1.2394,-1.8135,2.8104;-1.522,-2.8589,2.6815;-.7186,-1.6927,3.7673;-2.1304,-1.182,2.8226;4.3686,-.4333,2.7658;4.1064,.2808,3.5496;4.5521,-1.424,3.1862;5.2878,-.0847,2.2804;.7198,2.7907,.5942;-2.5396,3.3841,-.3688;-2.8172,3.0244,1.0741;-3.6392,3.0023,-1.3305;-3.055,1.4992,1.1836;-3.7178,3.5656,1.3969;-1.98,3.3334,1.7062;-3.7878,1.463,-1.2506;-4.5823,3.481,-1.0342;-3.3731,3.3278,-2.3396;-4.1121,.9814,.1821;-3.361,1.253,2.2071;-2.1011,.9938,1.0152;-4.566,1.1283,-1.9458;-2.8435,1.0138,-1.5731;-5.0876,1.4057,.4639;-4.2159,-.5346,.2303;-3.0894,-1.3268,-.0412;-5.4211,-1.1781,.5321;-3.1593,-2.7189,-.0127;-2.144,-.8454,-.2577;-5.4995,-2.5738,.5616;-6.3069,-.5838,.7467;-4.3703,-3.3485,.289;-2.2623,-3.2982,-.2139;-6.4449,-3.0544,.7996;-4.4322,-4.4331,.3144; NMR incorrect structure lowlevel theory Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 1 1 2 3 3 3 5 5 5 5 5 5 6 6 6 6 7 8 9 10 11 11 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58 4 35 36 35 44 49 6 11 12 13 14 35 7 8 9 10 17 18 15 16 18 47 17 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 1.1696 1.2274 1.2266 1.0381 4.1231 3.9692 2.4156 2.0746 2.0901 2.0593 2.0643 2.303 2.0637 2.071 2.0687 2.0646 1.2694 1.2703 1.2696 1.2712 1.2764 2.2844 1.2773 1.2757 1.2743 1.5112 1.5119 1.512 1.5108 1.0928 1.0962 1.0914 1.0918 1.0921 1.0963 1.0905 1.0962 1.0922 1.0922 1.0917 1.0964 1.5127 1.5099 1.5476 1.0992 1.0936 1.5485 1.0984 1.0932 1.5455 1.0963 1.0925 1.5459 1.0959 1.0944 1.1004 1.5203 1.4036 1.3992 1.3942 1.0828 1.3982 1.088 1.3979 1.0866 1.3962 1.087 1.0866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 35 35 44 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 8 9 6 6 6 6 5 5 18 5 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 1 3 2 2 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 3 39 39 39 42 42 50 3 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 11 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 44 45 45 45 45 45 45 49 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 44 49 49 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 9 10 17 18 15 16 18 47 47 17 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 3 5 5 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 38 42 50 51 50 51 51 42 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 152.1651 116.8323 35.845 87.5968 87.5757 88.2628 88.0656 91.8947 88.7743 93.2365 89.2273 95.2319 89.7879 88.9156 91.0312 88.3775 88.2664 87.6282 87.8862 91.5042 88.8007 89.425 90.0024 119.1469 118.6821 119.0767 118.9415 119.1758 102.0748 114.5206 118.3625 118.7525 118.6815 126.1496 117.396 116.4381 126.3191 117.2772 116.3907 126.1872 116.5473 117.2209 125.9776 117.6394 116.3795 109.9766 108.7092 110.508 107.8529 110.7895 108.933 110.5969 109.9592 108.4154 110.6992 108.853 108.247 110.4753 108.6505 109.8434 109.3839 110.1344 108.3068 110.2471 110.3131 108.5957 110.9363 108.1276 108.5455 123.2051 117.3404 118.9753 123.4284 121.8152 114.443 109.2708 108.2695 110.1018 109.7918 110.8012 108.563 106.7591 110.0738 109.5955 109.6883 111.5322 109.1667 112.9149 109.2839 108.1127 109.8029 110.0207 106.4892 112.1901 109.8144 108.0593 110.11 109.0427 107.4859 69.3506 110.6514 108.1351 111.1119 107.6459 110.7527 108.415 104.4234 120.1228 121.6144 118.2611 121.2894 119.2445 119.4549 120.7879 119.5116 119.7005 119.8386 119.1569 120.9996 120.2944 119.6499 120.0556 119.5284 120.2595 120.2118 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 4 6 11 12 7 8 11 4 6 11 12 7 8 11 1 5 5 5 6 6 47 1 5 5 5 6 6 47 35 35 14 13 9 10 39 35 35 14 13 9 10 39 2 11 6 6 5 5 2 2 11 6 6 5 5 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 184.5966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.8333 175.6624 175.8385 176.0057 176.1527 193.3644 181.1977 177.1566 181.308 179.1545 181.0507 179.586 198.4874 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 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 44 44 49 49 35 49 35 44 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 12 12 13 13 35 35 6 11 14 35 6 11 14 35 6 12 13 35 11 11 12 12 13 13 14 14 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 47 47 5 5 5 18 18 18 5 5 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 2 2 2 38 38 38 2 2 2 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 36 42 43 37 37 37 46 46 46 47 47 47 38 38 38 48 48 48 49 49 49 38 45 48 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 60 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 35 35 35 35 44 44 49 49 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 35 35 35 35 35 35 35 35 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 18 18 39 39 39 39 39 39 17 17 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 44 44 44 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 49 49 49 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 58 1 5 1 5 38 38 42 42 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 47 18 47 18 47 18 47 17 17 17 17 15 15 15 15 16 16 16 16 1 3 1 3 1 3 1 3 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 8 27 37 45 46 37 45 46 7 23 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 3 3 3 42 50 51 42 50 51 42 50 51 39 50 51 39 50 51 39 50 51 3 3 3 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 61 -176.6393 11.5216 -167.5753 20.5856 78.0411 64.1512 132.0944 -55.1218 94.7726 3.218 -86.2781 -176.368 2.7727 -88.7819 -178.278 91.6321 -176.3818 92.0636 2.5675 -87.5224 -86.5354 -178.09 92.4139 2.3239 -2.0658 -129.332 85.4269 -41.8393 -90.3781 142.3557 -179.2223 53.5115 -5.7163 -93.2293 82.3801 173.345 -2.6467 84.9856 -90.7179 178.2467 -3.0878 -90.6881 85.1811 174.0927 97.8209 -89.8632 -169.9766 2.3393 9.1101 -178.5739 -80.6581 91.6578 -0.8389 87.3836 -88.7578 -5.5885 -93.9192 82.0559 -3.4397 -91.7284 84.4446 -2.4083 86.012 -90.0348 -3.7715 178.7361 5.8208 -173.4667 2.4432 -176.0281 0.6546 179.2897 -1.9239 177.3716 119.2758 -61.4287 -48.6339 85.7114 -160.0755 176.9416 -48.7132 65.4999 7.0976 -175.425 0.6796 179.1639 2.1628 -176.483 -148.6096 -25.7445 93.0962 32.7688 155.6339 -85.5253 142.4611 -99.6664 19.8332 -38.7665 79.106 -161.3944 -155.2307 -32.6689 85.4966 27.0451 149.607 -92.2276 -17.3486 102.6475 -139.0425 163.295 -76.709 41.6011 -115.4413 125.01 6.4673 58.2233 -61.3253 -179.868 112.7712 -128.2394 -8.1644 -61.0071 57.9823 178.0573 -51.4873 -174.0061 70.4737 67.117 -55.4018 -170.922 -172.9736 64.5076 -51.0126 58.1651 -179.0381 -62.0752 -61.0746 61.7221 178.685 177.8579 -59.3453 57.6176 17.0491 -100.9528 137.6763 51.0173 -66.6494 174.4829 173.2456 55.5788 -63.2888 -69.8642 172.4691 53.6014 -54.8858 63.0803 -178.5584 -177.5154 -59.5493 58.812 64.782 -177.252 -58.8907 41.3455 -80.849 159.8047 -59.0227 121.4673 64.3849 -115.1251 -177.7221 2.768 -179.5663 1.6553 -0.04 -178.8185 179.5039 -0.5352 -0.0149 179.946 0.103 -179.0982 178.8789 -0.3223 0.0066 179.9098 -179.9542 -0.051 -0.1098 -179.9251 179.0764 -0.7389 0.056 179.8714 -179.8468 -0.0314 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00005 0.00008 0.00018 0.00032 0.00106 0.00139 0.00144 0.00227 0.00271 0.00348 0.00437 0.00521 0.00678 0.00752 0.00781 0.00820 0.00941 0.01076 0.01160 0.01227 0.01247 0.01387 0.01449 0.01702 0.01752 0.01789 0.01912 0.02157 0.02271 0.02411 0.02467 0.02526 0.02601 0.02675 0.02790 0.02853 0.03000 0.03168 0.03285 0.03326 0.03386 0.03453 0.03518 0.03583 0.03737 0.03849 0.03941 0.04053 0.04158 0.04263 0.04323 0.04444 0.04687 0.04853 0.05005 0.05151 0.05372 0.05437 0.05626 0.05673 0.05692 0.05699 0.05754 0.05829 0.05870 0.05916 0.05922 0.05962 0.06018 0.06267 0.06569 0.06801 0.06835 0.06991 0.07394 0.07545 0.08128 0.08281 0.08980 0.09674 0.09783 0.10714 0.11185 0.11238 0.11871 0.12029 0.12308 0.12361 0.12578 0.12625 0.12809 0.12841 0.12861 0.12891 0.13191 0.13260 0.13909 0.13930 0.14070 0.14171 0.14340 0.14380 0.14465 0.14577 0.15277 0.15995 0.17055 0.18096 0.18970 0.19009 0.19321 0.19501 0.20322 0.20946 0.21126 0.21150 0.21205 0.21314 0.21677 0.22093 0.22353 0.22682 0.23371 0.24532 0.25917 0.27442 0.29331 0.29899 0.30196 0.30266 0.30390 0.30999 0.31347 0.31972 0.32445 0.32784 0.33069 0.33365 0.33545 0.33799 0.34012 0.34014 0.34032 0.34095 0.34316 0.34534 0.34944 0.35007 0.35042 0.35074 0.35325 0.35356 0.35360 0.35392 0.35645 0.35781 0.36000 0.36082 0.36309 0.38554 0.41930 0.42027 0.42456 0.47202 0.47376 0.50229 0.50705 0.51281 0.51567 0.53961 0.56227 0.60098 0.60568 0.61527 0.81653 0.85620 1.07721 Angle between quadratic step and forces= 83.95 degrees. 1 2 0.00011835 0.00000001 0.00000001 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 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 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 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 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 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 2.21015 2.31937 2.31796 1.96166 7.79160 7.50068 4.56474 3.92043 3.94973 3.89152 3.90102 4.35204 3.89978 3.91358 3.90920 3.90156 2.39891 2.40046 2.39923 2.40229 2.41211 4.31682 2.41380 2.41075 2.40801 2.85579 2.85703 2.85732 2.85491 2.06505 2.07154 2.06243 2.06317 2.06371 2.07168 2.06078 2.07153 2.06389 2.06398 2.06309 2.07183 2.85864 2.85323 2.92452 2.07721 2.06667 2.92630 2.07570 2.06579 2.92064 2.07168 2.06456 2.92128 2.07086 2.06803 2.07944 2.87304 2.65245 2.64404 2.63457 2.04620 2.64224 2.05612 2.64161 2.05333 2.63842 2.05416 2.05346 2.65578 2.03911 0.62561 1.52885 1.52848 1.54048 1.53704 1.60386 1.54940 1.62728 1.55731 1.66211 1.56709 1.55187 1.58879 1.54248 1.54054 1.52940 1.53390 1.59705 1.54987 1.56076 1.57084 2.07950 2.07139 2.07828 2.07592 2.08001 1.78154 1.99876 2.06582 2.07262 2.07138 2.20173 2.04895 2.03223 2.20468 2.04687 2.03140 2.20238 2.03413 2.04589 2.19872 2.05319 2.03121 1.91945 1.89733 1.92873 1.88239 1.93364 1.90124 1.93028 1.91915 1.89221 1.93206 1.89984 1.88927 1.92816 1.89631 1.91713 1.90911 1.92221 1.89031 1.92418 1.92533 1.89535 1.93620 1.88718 1.89448 2.15034 2.04798 2.07651 2.15423 2.12608 1.99741 1.90714 1.88966 1.92164 1.91623 1.93385 1.89478 1.86330 1.92115 1.91280 1.91442 1.94660 1.90532 1.97074 1.90736 1.88692 1.91642 1.92022 1.85859 1.95809 1.91662 1.88599 1.92178 1.90315 1.87598 1.21040 1.93123 1.88731 1.93927 1.87878 1.93300 1.89220 1.82253 2.09654 2.12257 2.06405 2.11690 2.08121 2.08488 2.10815 2.08587 2.08917 2.09158 2.07968 2.11184 2.09953 2.08828 2.09537 2.08616 2.09892 2.09809 3.22182 3.15614 3.06589 3.06896 3.07188 3.07444 3.37485 3.16250 3.09197 3.16442 3.12684 3.15993 3.13437 3.46426 -3.08294 0.20109 -2.92474 0.35929 1.36207 1.11965 2.30548 -0.96206 1.65409 0.05616 -1.50584 -3.07820 0.04839 -1.54954 -3.11154 1.59928 -3.07844 1.60681 0.04481 -1.52755 -1.51033 -3.10826 1.61293 0.04056 -0.03605 -2.25727 1.49098 -0.73023 -1.57740 2.48458 -3.12802 0.93395 -0.09977 -1.62716 1.43780 3.02544 -0.04619 1.48328 -1.58333 3.11099 -0.05389 -1.58281 1.48669 3.03849 1.70730 -1.56841 -2.96665 0.04083 0.15900 -3.11670 -1.40775 1.59973 -0.01464 1.52513 -1.54912 -0.09754 -1.63920 1.43215 -0.06003 -1.60096 1.47384 -0.04203 1.50119 -1.57140 -0.06583 3.11953 0.10159 -3.02757 0.04264 -3.07227 0.01142 3.12920 -0.03358 3.09572 2.08176 -1.07213 -0.84882 1.49595 -2.79384 3.08821 -0.85021 1.14319 0.12388 -3.06174 0.01186 3.12700 0.03775 -3.08021 -2.59373 -0.44933 1.62484 0.57192 2.71632 -1.49270 2.48642 -1.73951 0.34615 -0.67660 1.38066 -2.81686 -2.70929 -0.57018 1.49220 0.47203 2.61113 -1.60968 -0.30279 1.79154 -2.42675 2.85003 -1.33882 0.72608 -2.01483 2.18184 0.11288 1.01619 -1.07033 -3.13929 1.96823 -2.23820 -0.14250 -1.06477 1.01198 3.10769 -0.89862 -3.03698 1.23000 1.17141 -0.96694 -2.98315 -3.01896 1.12587 -0.89034 1.01517 -3.12480 -1.08342 -1.06595 1.07725 3.11864 3.10421 -1.03577 1.00562 0.29756 -1.76196 2.40290 0.89042 -1.16325 3.04530 3.02371 0.97003 -1.10460 -1.21936 3.01015 0.93552 -0.95794 1.10096 -3.11643 -3.09823 -1.03933 1.02646 1.13066 -3.09363 -1.02784 0.72161 -1.41108 2.78912 -1.03014 2.12000 1.12373 -2.00931 -3.10184 0.04831 -3.13402 0.02889 -0.00070 -3.12097 3.13293 -0.00934 -0.00026 3.14065 0.00180 -3.12585 3.12203 -0.00562 0.00011 3.14002 -3.14079 -0.00089 -0.00192 -3.14029 3.12547 -0.01290 0.00098 3.13935 -3.13892 -0.00055 -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 0.00000 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 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-0.00562 0.00012 3.14002 -3.14079 -0.00089 -0.00192 -3.14029 3.12547 -0.01290 0.00098 3.13935 -3.13892 -0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000751 0.000118 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.387817e-10 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 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 1 1 2 3 3 3 5 5 5 5 5 5 6 6 6 6 7 8 9 10 11 11 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58 4 35 36 35 44 49 6 11 12 13 14 35 7 8 9 10 17 18 15 16 18 47 17 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 1.1696 1.2274 1.2266 1.0381 4.1231 3.9692 2.4156 2.0746 2.0901 2.0593 2.0643 2.303 2.0637 2.071 2.0687 2.0646 1.2694 1.2703 1.2696 1.2712 1.2764 2.2844 1.2773 1.2757 1.2743 1.5112 1.5119 1.512 1.5108 1.0928 1.0962 1.0914 1.0918 1.0921 1.0963 1.0905 1.0962 1.0922 1.0922 1.0917 1.0964 1.5127 1.5099 1.5476 1.0992 1.0936 1.5485 1.0984 1.0932 1.5455 1.0963 1.0925 1.5459 1.0959 1.0944 1.1004 1.5203 1.4036 1.3992 1.3942 1.0828 1.3982 1.088 1.3979 1.0866 1.3962 1.087 1.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 35 35 44 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 8 9 6 6 6 6 5 5 18 5 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 1 3 2 2 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 3 39 39 39 42 42 50 3 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 11 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 44 45 45 45 45 45 45 49 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 44 49 49 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 9 10 17 18 15 16 18 47 47 17 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 3 5 5 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 38 42 50 51 50 51 51 42 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 152.1651 116.8323 35.845 87.5968 87.5757 88.2628 88.0656 91.8947 88.7743 93.2365 89.2273 95.2319 89.7879 88.9156 91.0312 88.3775 88.2664 87.6282 87.8862 91.5042 88.8007 89.425 90.0024 119.1469 118.6821 119.0767 118.9415 119.1758 102.0748 114.5206 118.3625 118.7525 118.6815 126.1496 117.396 116.4381 126.3191 117.2772 116.3907 126.1872 116.5473 117.2209 125.9776 117.6394 116.3795 109.9766 108.7092 110.508 107.8529 110.7895 108.933 110.5969 109.9592 108.4154 110.6992 108.853 108.247 110.4753 108.6505 109.8434 109.3839 110.1344 108.3068 110.2471 110.3131 108.5957 110.9363 108.1276 108.5455 123.2051 117.3404 118.9753 123.4284 121.8152 114.443 109.2708 108.2695 110.1018 109.7918 110.8012 108.563 106.7591 110.0738 109.5955 109.6883 111.5322 109.1667 112.9149 109.2839 108.1127 109.8029 110.0207 106.4892 112.1901 109.8144 108.0593 110.11 109.0427 107.4859 69.3506 110.6514 108.1351 111.1119 107.6459 110.7527 108.415 104.4234 120.1228 121.6144 118.2611 121.2894 119.2445 119.4549 120.7879 119.5116 119.7005 119.8386 119.1569 120.9996 120.2944 119.6499 120.0556 119.5284 120.2595 120.2118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 4 6 11 12 7 8 11 4 6 11 12 7 8 1 5 5 5 6 6 47 1 5 5 5 6 6 35 35 14 13 9 10 39 35 35 14 13 9 10 2 11 6 6 5 5 2 2 11 6 6 5 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 184.5966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.8333 175.6624 175.8385 176.0057 176.1527 193.3644 181.1977 177.1566 181.308 179.1545 181.0507 179.586 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 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 44 44 49 49 35 49 35 44 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 12 12 13 13 35 35 6 11 14 35 6 11 14 35 6 12 13 35 11 11 12 12 13 13 14 14 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 47 47 5 5 5 18 18 18 5 5 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 2 2 2 38 38 38 2 2 2 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 36 42 43 37 37 37 46 46 46 47 47 47 38 38 38 48 48 48 49 49 49 38 45 48 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 35 35 35 35 44 44 49 49 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 35 35 35 35 35 35 35 35 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 18 18 39 39 39 39 39 39 17 17 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 44 44 44 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 49 49 49 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 1 5 1 5 38 38 42 42 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 47 18 47 18 47 18 47 17 17 17 17 15 15 15 15 16 16 16 16 1 3 1 3 1 3 1 3 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 8 27 37 45 46 37 45 46 7 23 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 3 3 3 42 50 51 42 50 51 42 50 51 39 50 51 39 50 51 39 50 51 3 3 3 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 -176.6393 11.5216 -167.5753 20.5856 78.0411 64.1512 132.0944 -55.1218 94.7726 3.218 -86.2781 -176.368 2.7727 -88.7819 -178.278 91.6321 -176.3818 92.0636 2.5675 -87.5224 -86.5354 -178.09 92.4139 2.3239 -2.0658 -129.332 85.4269 -41.8393 -90.3781 142.3557 -179.2223 53.5115 -5.7163 -93.2293 82.3801 173.345 -2.6467 84.9856 -90.7179 178.2467 -3.0878 -90.6881 85.1811 174.0927 97.8209 -89.8632 -169.9766 2.3393 9.1101 -178.5739 -80.6581 91.6578 -0.8389 87.3836 -88.7578 -5.5885 -93.9192 82.0559 -3.4397 -91.7284 84.4446 -2.4083 86.012 -90.0348 -3.7715 178.7361 5.8208 -173.4667 2.4432 -176.0281 0.6546 179.2897 -1.9239 177.3716 119.2758 -61.4287 -48.6339 85.7114 -160.0755 176.9416 -48.7132 65.4999 7.0976 -175.425 0.6796 179.1639 2.1628 -176.483 -148.6096 -25.7445 93.0962 32.7688 155.6339 -85.5253 142.4611 -99.6664 19.8332 -38.7665 79.106 -161.3944 -155.2307 -32.6689 85.4966 27.0451 149.607 -92.2276 -17.3486 102.6475 -139.0425 163.295 -76.709 41.6011 -115.4413 125.01 6.4673 58.2233 -61.3253 -179.868 112.7712 -128.2394 -8.1644 -61.0071 57.9823 178.0573 -51.4873 -174.0061 70.4737 67.117 -55.4018 -170.922 -172.9736 64.5076 -51.0126 58.1651 -179.0381 -62.0752 -61.0746 61.7221 178.685 177.8579 -59.3453 57.6176 17.0491 -100.9528 137.6763 51.0173 -66.6494 174.4829 173.2456 55.5788 -63.2888 -69.8642 172.4691 53.6014 -54.8858 63.0803 -178.5584 -177.5154 -59.5493 58.812 64.782 -177.252 -58.8907 41.3455 -80.849 159.8047 -59.0227 121.4673 64.3849 -115.1251 -177.7221 2.768 -179.5663 1.6553 -0.04 -178.8185 179.5039 -0.5352 -0.0149 179.946 0.103 -179.0982 178.8789 -0.3223 0.0066 179.9098 -179.9542 -0.051 -0.1098 -179.9251 179.0764 -0.7389 0.056 179.8714 -179.8468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.1464097 0.0897751 0.0757944 1 -1842.84128372 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 45. CalDSu exits because no D1Ps are significant. 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 186 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 5.60D-14 1.00D-09 XBig12= 4.54D+02 1.06D+01. AX will form 72 AO Fock derivatives at one time. 183 vectors produced by pass 1 Test12= 5.60D-14 1.00D-09 XBig12= 4.32D+02 3.79D+00. 183 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 7.10D+00 2.18D-01. 183 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 3.30D-02 2.36D-02. 183 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 7.67D-05 7.62D-04. 162 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 1.04D-07 2.77D-05. 48 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 1.21D-10 1.11D-06. 3 vectors produced by pass 7 Test12= 5.60D-14 1.00D-09 XBig12= 1.37D-13 3.49D-08. 1 vectors produced by pass 8 Test12= 5.60D-14 1.00D-09 XBig12= 1.55D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1129 with 186 vectors. Isotropic polarizability for W= 0.000000 313.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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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 53 54 55 56 57 58 59 60 61 C O H O Rh Rh O O O O O O O O C C C C C H H H C H H H C H H H C H H H N C C C C H H C H H C H H H H H C C C C H C H C H H H 0.630502 -0.429438 0.434297 -0.313099 0.499232 0.529431 -0.496656 -0.502606 -0.496321 -0.498983 -0.505828 -0.506930 -0.500541 -0.490493 0.671795 0.672116 0.674817 0.676233 -0.533458 0.185923 0.188951 0.184925 -0.543423 0.181899 0.189377 0.192509 -0.527451 0.185210 0.182033 0.184752 -0.533413 0.187671 0.185270 0.190542 -0.653667 0.447502 -0.356871 -0.335246 -0.311568 0.155205 0.172686 -0.306057 0.152377 0.170137 -0.171487 0.149396 0.224690 0.150359 0.187997 0.119152 0.177982 -0.222069 -0.197299 -0.153237 0.162541 -0.125587 0.121020 -0.132371 0.166757 0.128203 0.130612 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 27 31 35 36 37 38 39 42 45 51 52 53 54 56 58 C O O Rh Rh O O O O O O O O C C C C C C C C N C C C C C C C C C C C C 0.630502 -0.429438 -0.313099 0.499232 0.529431 -0.496656 -0.502606 -0.496321 -0.498983 -0.505828 -0.506930 -0.500541 -0.490493 0.671795 0.672116 0.674817 0.676233 0.026341 0.020362 0.024543 0.030070 -0.219370 0.447502 -0.028981 -0.012732 0.062518 0.032299 -0.052336 0.177982 -0.059528 -0.076279 0.013520 0.002616 -0.001758 -0.00000 354.755 22.709 317.137 -0.455 1.543 268.799 499.612 2.800 594.372 -7.245 35.575 410.396 -2.1999 -1.4782 -0.0005 -0.0003 -0.0001 6.3655 14.0288 25.0809 25.9819 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0207 25.0774 25.9801 29.4255 31.8922 39.6875 42.9328 50.1825 52.5859 57.5124 63.2449 64.4683 76.8415 81.4685 92.9400 104.5311 106.7165 118.2520 131.6253 134.3364 139.3894 144.8289 151.1906 155.6561 160.3662 162.3164 183.4296 200.2324 209.3106 219.7896 236.4929 240.2967 243.5358 247.4606 260.0489 275.6430 283.7111 286.2271 294.8401 302.9882 304.8410 314.6113 317.4267 330.9985 348.0735 370.3000 373.3013 425.3460 429.4558 445.3314 486.8659 517.8708 550.4009 572.8929 574.3753 580.5003 588.9702 596.1557 608.5529 621.1364 621.7672 625.0441 625.7152 636.1070 651.7067 699.3855 700.1549 719.4911 725.4404 726.5070 727.6633 759.5323 773.5062 776.7353 796.2144 847.1126 873.3960 882.9722 927.6247 948.9066 951.4757 951.8953 961.0651 962.8233 966.9263 982.9381 1006.5859 1012.3121 1017.1569 1021.4339 1055.0927 1055.7584 1056.6986 1057.2056 1061.0326 1070.5673 1076.2155 1078.0277 1080.6468 1083.6073 1105.4270 1115.9996 1133.4870 1138.5395 1190.7401 1200.2945 1220.7571 1226.8869 1230.9178 1285.5848 1291.5501 1314.5887 1326.8878 1340.3573 1365.5238 1369.9494 1373.9132 1380.0300 1402.6675 1403.8660 1404.4918 1408.5417 1410.4732 1433.2709 1456.6053 1459.8057 1460.6718 1467.6019 1483.8872 1486.7734 1490.0681 1493.0526 1501.0503 1502.1929 1504.4927 1508.4829 1509.4414 1512.6617 1515.6196 1525.3837 1534.7573 1548.5955 1565.9937 1570.0195 1599.2169 1642.3427 1660.5309 1666.2299 1779.5476 2335.5639 3013.0790 3037.0294 3048.9845 3066.5662 3067.1035 3067.2891 3068.1404 3068.5634 3071.3358 3121.7270 3127.4928 3136.4197 3138.2524 3139.5084 3141.3428 3144.2164 3146.2310 3169.6365 3172.1761 3174.4561 3175.7243 3176.0539 3184.0415 3186.9732 3198.8709 3210.3035 3247.8342 10.5669 1.8303 1.6374 4.1084 1.1384 6.2728 4.1075 1.1838 4.8821 4.1732 3.7835 4.2666 8.0327 7.9770 5.7501 4.1976 3.7976 4.6728 4.0982 4.4096 5.4015 5.3866 1.2651 4.8420 12.0765 5.8100 4.0545 2.8999 14.2705 7.0006 6.5125 6.3752 6.8617 6.2771 4.5354 5.5717 7.8527 7.5107 4.2169 3.8891 3.4359 6.6860 7.9717 6.2299 20.0592 9.4173 9.6799 3.2241 3.4397 2.0902 2.3183 3.6500 3.2472 4.7799 4.8379 9.0881 5.2074 5.3163 2.9313 3.0357 5.0599 3.0616 3.0887 6.0326 5.8526 7.8928 7.6814 7.5304 3.1560 2.8566 4.0500 1.3028 2.2231 1.8414 1.4889 2.3630 1.2461 3.1501 1.5222 1.5024 5.7127 5.7448 2.1225 7.1238 6.9765 1.3218 2.3384 1.4641 2.3574 3.5669 1.4820 1.4795 1.4783 1.4706 2.1638 1.9813 1.7297 1.7369 1.7350 1.7214 1.8631 1.1601 1.6673 1.7113 1.7819 1.1109 1.2022 2.0031 1.2841 1.5141 1.4691 2.0955 10.6320 1.3210 1.5808 1.5950 1.7965 1.3728 1.4755 1.4321 1.4461 1.3529 1.3079 1.3481 3.6481 3.8765 3.8191 3.9814 1.2063 1.1768 1.1513 1.1004 1.1348 1.5234 1.3570 1.1141 1.1362 1.1260 1.1046 1.0977 1.1583 2.0774 4.3442 3.9660 5.7284 5.3037 7.2632 5.6238 9.8631 11.0674 1.0839 1.0665 1.0655 1.0392 1.0392 1.0387 1.0621 1.0465 1.0646 1.0968 1.0983 1.0994 1.0963 1.0952 1.0959 1.0947 1.0956 1.0908 1.0870 1.1059 1.1059 1.1063 1.1050 1.0885 1.0923 1.0964 1.0900 0.0012 0.0007 0.0007 0.0021 0.0007 0.0058 0.0045 0.0018 0.0080 0.0081 0.0089 0.0104 0.0279 0.0312 0.0293 0.0270 0.0255 0.0385 0.0418 0.0469 0.0618 0.0666 0.0170 0.0691 0.1830 0.0902 0.0804 0.0685 0.3684 0.1992 0.2146 0.2169 0.2398 0.2265 0.1807 0.2494 0.3724 0.3625 0.2160 0.2104 0.1881 0.3899 0.4732 0.4021 1.4319 0.7608 0.7948 0.3437 0.3738 0.2442 0.3238 0.5767 0.5796 0.9243 0.9404 1.8044 1.0643 1.1132 0.6396 0.6901 1.1525 0.7047 0.7125 1.4382 1.4646 2.2746 2.2186 2.2968 0.9786 0.8883 1.2635 0.4428 0.7837 0.6545 0.5561 0.9991 0.5601 1.4470 0.7717 0.7970 3.0471 3.0669 1.1550 3.8909 3.8430 0.7524 1.3960 0.8840 1.4370 2.1926 0.9720 0.9716 0.9725 0.9684 1.4353 1.3379 1.1804 1.1893 1.1938 1.1909 1.3414 0.8513 1.2621 1.3070 1.4886 0.9429 1.0556 1.7765 1.1463 1.4744 1.4438 2.1336 11.0290 1.3983 1.7367 1.7636 1.9980 1.5404 1.7104 1.6629 1.6806 1.5815 1.5330 1.6316 4.5604 4.8672 4.8009 5.0525 1.5650 1.5327 1.5061 1.4452 1.5065 2.0254 1.8098 1.4937 1.5253 1.5180 1.4950 1.5048 1.6075 2.9352 6.2768 5.7599 8.6317 8.4286 11.7997 9.1991 18.4028 35.5697 5.7979 5.7956 5.8360 5.7577 5.7600 5.7577 5.8909 5.8059 5.9171 6.2974 6.3295 6.3720 6.3617 6.3602 6.3714 6.3762 6.3897 6.4566 6.4444 6.5664 6.5711 6.5753 6.6007 6.5139 6.5855 6.6577 6.7745 0.0738 0.1510 0.1084 0.1492 0.2761 0.1801 0.8760 0.1076 0.2321 0.1948 0.8844 2.0997 0.4668 2.1845 1.6989 0.8692 0.6694 0.1960 0.4519 1.7515 0.7926 2.0529 1.8895 4.3587 0.2577 1.4658 0.8913 3.8721 0.0474 0.7496 0.0072 0.0763 0.0156 0.1128 0.9171 18.6319 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