Gaussian 16 GINC-EXP-2-26 MORROWE PTSB Solvent Carbonate TS2 Conf3 ES64L-G16RevC.01 17-Nov-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RB3LYP GenECP FTS # opt=(calcfc,ts,noeigen,maxstep=5,gdiis) freq rb3lyp/genecp scrf=(smd,solvent=ethylethanoate) em=gd3 692.0453000000003 -2 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;63;35;2;4;7;8;9;10;11;12;13;14;62;64;65;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:65nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6851,-3.5413,-.3964;-4.1177,-3.3894,.1161;-2.1509,-2.2511,.9975;-2.451,-4.4379,-1.1588;.294,-1.1902,-.1157;2.2076,.3883,.2256;1.0693,1.2352,1.7906;1.2467,1.6538,-1.1431;3.1676,-.6592,-1.3045;2.9617,-1.0206,1.586;-.4516,.1859,-1.5089;-.6566,-.2119,1.4927;1.4071,-2.0646,-1.6496;1.2147,-2.4486,1.2814;2.5767,-1.6176,-1.8835;2.3171,-2.0908,1.8039;-.059,.7477,2.0849;.1909,1.267,-1.7213;2.9524,-3.0542,2.7919;3.2316,-2.5195,3.7058;2.2742,-3.8762,3.0329;3.8723,-3.4618,2.3561;-.8099,1.4002,3.2315;-1.4535,.6731,3.7343;-.1132,1.846,3.9459;-1.4457,2.1973,2.8269;-.3602,2.1693,-2.8101;-1.449,2.0911,-2.8626;-.0644,3.207,-2.6399;.0556,1.8473,-3.7734;3.3697,-2.3368,-2.9616;4.0027,-3.0992,-2.4897;2.7011,-2.8338,-3.6695;4.0229,-1.6342,-3.4866;-1.9881,-2.464,.014;-4.1909,-2.0526,.0463;-4.3747,-1.3696,-1.2711;-4.5838,-1.2994,1.2701;-3.8304,.0684,-1.2672;-5.4685,-1.355,-1.4284;-3.9421,-1.9663,-2.0793;-4.0232,.1357,1.2644;-5.6878,-1.2733,1.2625;-4.2826,-1.8563,2.1629;-4.3321,.8826,-.0523;-4.1347,.5675,-2.1945;-2.7368,.0226,-1.2652;-4.4413,.6864,2.1146;-2.9399,.0795,1.409;-5.4247,.9789,-.1372;-3.7306,2.2786,-.0398;-4.5313,3.4217,-.1581;-2.3424,2.4473,.0907;-3.9626,4.7001,-.1455;-5.6093,3.3126,-.2615;-1.7698,3.7197,.1049;-1.7072,1.5739,.1695;-2.5805,4.8537,-.0125;-4.6017,5.575,-.2395;-.6915,3.8163,.2014;-2.137,5.8462,-.0034;3.7411,1.6952,.7654;4.527,2.3537,-.1251;4.3569,2.178,-1.3663;5.3948,3.114,.4118; g16 Output=TS2_Conf1_3_EtAc_Carbonate_relaxed.log nprocshared=16 mem=32GB # opt=(calcfc,ts,noeigen,maxstep=5,gdiis) freq rb3lyp/genecp scrf=(smd 1/5=1,8=5,10=4,11=1,18=20,19=11,26=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=1,70=32201,71=2,72=118,74=-5,116=1,124=31,140=1/1,2,3 4//1 5/5=2,38=5,53=118/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,8=5,10=4,11=1,18=20,19=11,26=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=1,70=32205,71=1,72=118,74=-5,82=7,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=118/2 7//1,2,3,16 1/5=1,8=5,11=1,18=20,19=11,26=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 PTSB Solvent Carbonate TS2 Conf3 Add virtual bond connecting atoms H47 and O11 Dist= 4.35D+00. Add virtual bond connecting atoms H49 and O12 Dist= 4.35D+00. Add virtual bond connecting atoms H57 and O12 Dist= 4.65D+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 R69 R70 R71 R72 1 1 1 2 3 5 5 5 5 5 6 6 6 6 6 7 8 9 10 11 11 12 12 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 62 63 63 2 4 35 36 35 6 11 12 13 14 7 8 9 10 62 17 18 15 16 18 47 17 49 57 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 63 64 65 1.5291 1.1999 1.3471 1.3406 1.0193 2.504 2.0953 2.109 2.0871 2.0936 2.1123 2.0972 2.0881 2.0987 2.086 1.2638 1.2644 1.266 1.2682 1.2754 2.304 1.2763 2.3033 2.4583 1.2738 1.2714 1.5193 1.5191 1.518 1.5176 1.095 1.0926 1.0965 1.0936 1.0929 1.097 1.0929 1.0924 1.0976 1.0975 1.0933 1.0935 1.4953 1.4898 1.5376 1.1051 1.0938 1.5407 1.1044 1.0945 1.5461 1.0962 1.0946 1.545 1.0958 1.0944 1.1001 1.5202 1.4006 1.4046 1.3993 1.0884 1.3954 1.0828 1.3969 1.0876 1.3989 1.0869 1.0871 1.358 1.265 1.2726 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A126 A127 A128 A129 A130 A131 A132 2 2 4 1 6 6 6 6 11 11 12 13 5 5 5 5 7 7 7 8 8 9 9 10 6 6 6 6 5 5 18 5 5 5 17 17 49 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 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 39 39 39 42 42 50 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 12 54 54 56 6 62 62 64 1 1 1 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 8 9 10 11 11 11 12 12 12 12 12 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 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 45 45 45 45 45 45 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 57 58 58 58 62 63 63 63 4 35 35 36 11 12 13 14 12 13 14 14 7 8 9 10 8 10 62 9 62 10 62 62 17 18 15 16 18 47 47 17 49 57 49 57 57 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 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 42 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 53 56 61 61 63 64 65 65 118.0267 107.6483 133.6446 97.6331 87.0517 87.0235 87.5212 87.2421 92.4065 88.6432 88.1718 90.2348 86.671 86.6331 86.2861 86.5475 89.6972 89.0003 87.3211 92.0107 97.334 88.4541 99.5501 89.3531 119.9353 119.7672 120.0169 119.6865 119.2221 103.6556 125.2626 119.4476 118.5435 96.8418 112.7017 84.4745 57.6491 118.5294 119.1045 127.6065 116.0539 116.3238 127.4175 115.7428 116.8357 126.8665 116.8562 116.2383 127.1399 116.7061 116.1388 109.8621 111.1613 109.1567 109.9725 107.4136 109.1908 110.6479 110.715 108.6885 110.2343 108.1582 108.3148 110.7144 110.7736 108.5224 110.2014 108.3151 108.2284 108.9494 110.8179 110.3835 108.3794 107.9556 110.2753 112.229 120.5343 118.4133 117.4115 112.4219 104.6573 110.6807 109.7806 111.8443 107.0702 111.8365 105.6563 109.8893 109.9833 112.1408 107.0219 112.3097 108.9866 108.3331 109.567 110.17 107.337 112.3761 109.048 108.171 109.9999 109.5914 107.5183 110.5033 107.9216 111.2006 107.8576 110.9682 108.2524 121.5069 120.1394 118.3537 120.8303 119.5026 119.6671 121.0647 119.3175 119.6137 120.2297 119.6941 120.0762 120.0358 119.2773 120.6859 151.1365 119.4857 120.3185 120.1955 124.0256 119.8828 114.0586 126.0586 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 11 12 5 7 8 11 12 11 12 5 7 8 11 12 5 5 6 6 6 47 49 5 5 6 6 6 47 49 14 13 62 9 10 39 42 14 13 62 9 10 39 42 6 6 7 5 5 1 1 6 6 7 5 5 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.2938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.5447 173.9921 172.9571 173.1806 187.748 173.6679 180.8773 178.6655 175.9985 182.1296 180.9099 184.4805 182.9522 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 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 4 35 2 4 1 1 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 12 12 13 13 6 6 6 11 11 11 14 14 14 6 11 14 6 12 13 5 8 10 62 5 7 9 62 5 8 10 62 5 7 9 62 7 8 9 10 6 6 6 6 6 6 6 6 5 5 47 47 5 5 5 18 18 18 5 5 49 49 57 57 5 5 5 17 17 17 57 57 57 5 17 49 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 37 37 37 46 46 46 47 47 47 38 38 38 48 48 48 49 49 49 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 51 56 52 52 59 59 53 53 60 60 6 6 62 1 1 1 1 2 2 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 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 39 39 39 39 39 39 39 39 39 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 53 53 54 54 54 54 56 56 56 56 62 62 63 2 2 35 35 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 62 62 62 62 17 17 18 18 15 15 16 16 18 18 18 18 39 39 39 39 39 39 17 17 17 17 17 17 42 42 42 42 42 42 42 42 42 57 57 57 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 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 57 57 58 58 58 58 58 58 58 58 63 63 64 36 36 3 3 37 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 47 18 47 18 47 17 49 57 17 49 57 17 49 57 15 15 15 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 63 63 63 63 12 23 11 27 13 31 14 19 8 27 8 27 37 45 46 37 45 46 7 23 7 23 7 23 38 45 48 38 45 48 38 45 48 53 53 53 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 42 50 51 42 50 51 42 50 51 39 50 51 39 50 51 39 50 51 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 12 12 56 61 56 61 54 61 54 61 64 65 65 -138.9916 32.8348 46.3928 -143.5945 76.3012 -125.7554 91.9838 2.0916 -90.1458 -178.8183 -0.5827 -90.4749 177.2876 88.6151 -179.2483 90.8595 -1.3779 -90.0504 -88.8935 -178.7857 88.9769 0.3044 -0.8127 -145.5647 86.0799 -58.672 -88.3999 126.8481 -0.4923 143.7604 87.0072 -87.412 56.8407 0.0875 86.8399 -128.9075 174.3393 1.9439 89.0508 -85.2854 -0.4265 -87.5332 87.0805 1.9232 88.5682 -84.6762 -174.0753 -4.2429 -90.926 81.9158 -178.1859 1.3403 -85.1528 87.9798 177.0635 -0.3036 86.4213 -86.675 173.7531 -139.4915 -50.1422 43.1556 131.4791 -3.0713 179.2987 5.1763 -173.3441 -0.1734 -178.6656 0.0531 179.3036 -2.5136 176.014 134.1069 -47.3654 -47.6381 79.4323 -164.0827 169.3492 -63.5805 52.9046 2.3204 179.9631 -143.8791 33.7636 -92.4306 85.2121 63.6906 -56.5016 -177.7549 -149.9571 89.8507 -31.4026 144.7187 24.5265 -96.7268 177.3483 -63.5831 57.7659 -1.5505 176.9382 0.3298 -178.9136 84.4221 -156.4209 -33.9563 -94.2453 24.9117 147.3764 49.8863 171.8425 -67.6521 -130.7808 -8.8246 111.6808 -150.9357 -28.4119 90.4418 31.1781 153.7019 -87.4444 -149.0883 -26.5199 92.1604 32.2256 154.7939 -86.5257 -154.6114 86.2889 -28.7382 47.2313 -71.8684 173.1046 153.7315 -86.6215 28.5099 -47.6364 72.0105 -172.8581 -49.388 -170.9899 72.5229 66.6705 -54.9314 -171.4185 -174.6278 63.7703 -52.7169 50.6227 172.8603 -70.4931 -66.4466 55.7911 172.4376 174.5901 -63.1722 53.4743 53.7742 -63.9376 177.4738 175.0441 57.3322 -61.2564 -67.085 175.2032 56.6145 -54.5108 63.2404 -178.3443 -176.2076 -58.4564 59.9589 65.7871 -176.4617 -58.0464 116.9211 -62.9993 -119.6447 60.435 -1.4685 178.6112 -179.9706 -0.0019 -0.0489 179.9198 -179.9817 0.7613 0.0955 -179.1616 -0.0704 179.9455 179.961 -0.0231 -0.0227 -179.6399 179.2321 -0.3851 -84.0515 96.6805 0.1437 179.9477 -179.8722 -0.0683 -0.0976 -179.9018 179.5141 -0.2901 -0.7601 179.303 -179.9287 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 47 out of a maximum of 390 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.14345 -0.00009 0.00072 0.00143 0.00163 0.00193 0.00320 0.00428 0.00447 0.00514 0.00565 0.00587 0.00733 0.00749 0.00822 0.00840 0.00887 0.00922 0.00957 0.01010 0.01245 0.01329 0.01382 0.01470 0.01516 0.01613 0.01752 0.01765 0.01828 0.01969 0.02233 0.02275 0.02379 0.02468 0.02608 0.02723 0.02800 0.02846 0.02884 0.03064 0.03319 0.03569 0.03624 0.03696 0.03715 0.03808 0.03822 0.04121 0.04197 0.04280 0.04506 0.04554 0.04630 0.04730 0.04860 0.05039 0.05196 0.05227 0.05556 0.05577 0.05613 0.05646 0.05678 0.05695 0.05903 0.05932 0.05954 0.06004 0.06113 0.06267 0.06601 0.07051 0.07200 0.07495 0.07575 0.07705 0.07731 0.07936 0.08110 0.08179 0.08538 0.08670 0.08818 0.09513 0.09695 0.09993 0.10487 0.11069 0.11124 0.11388 0.11880 0.12104 0.12462 0.12562 0.12602 0.12604 0.12634 0.12677 0.12768 0.13682 0.13725 0.13735 0.13990 0.14056 0.14158 0.14173 0.14289 0.14399 0.14445 0.14689 0.16945 0.17759 0.18310 0.18867 0.19319 0.19470 0.19871 0.20373 0.20544 0.21156 0.21510 0.21861 0.22040 0.22411 0.22752 0.23304 0.23638 0.23998 0.24113 0.25041 0.25681 0.27009 0.27213 0.27804 0.28434 0.28755 0.29154 0.29512 0.29593 0.30282 0.30397 0.30992 0.31732 0.32149 0.32440 0.33555 0.33683 0.33701 0.33722 0.33792 0.33882 0.33939 0.34263 0.34436 0.34508 0.34704 0.34737 0.34798 0.35063 0.35091 0.35097 0.35169 0.35470 0.35615 0.35865 0.36045 0.36232 0.38928 0.40607 0.41769 0.43853 0.45693 0.46210 0.46927 0.50240 0.51203 0.51871 0.52097 0.52431 0.54151 0.56130 0.56585 0.60493 0.61128 0.61698 0.64606 0.73068 0.80533 0.90895 R1 D3 A4 R4 D2 1 0.64774 -0.31853 0.27195 -0.26823 0.23872 R3 A1 D4 D130 A3 1 2 0.00024018 0.00000010 0.00000009 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 R69 R70 R71 R72 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 A140 A141 A142 A143 A144 A145 A146 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 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 3.11371 2.24839 2.50376 2.49272 1.92210 4.73479 3.95446 3.97755 3.93944 3.97061 3.99274 3.96618 3.95264 3.95968 3.92679 2.38939 2.38974 2.39298 2.39690 2.40975 4.39776 2.41148 4.35659 4.67672 2.40730 2.40211 2.87139 2.87098 2.86833 2.86812 2.06884 2.06475 2.07249 2.06647 2.06532 2.07285 2.06541 2.06425 2.07422 2.07377 2.06580 2.06689 2.83819 2.83039 2.90158 2.08665 2.06712 2.90787 2.08564 2.06905 2.92137 2.07178 2.06940 2.91873 2.07122 2.06867 2.07923 2.87174 2.64694 2.65390 2.64407 2.05690 2.63700 2.04624 2.63989 2.05524 2.64347 2.05406 2.05424 2.57054 2.38878 2.40369 2.02912 1.81449 2.41907 1.62576 1.51935 1.52212 1.53101 1.51888 1.61405 1.54829 1.54600 1.56570 1.50924 1.51100 1.50218 1.51377 1.56535 1.55740 1.52493 1.60218 1.70822 1.54305 1.74369 1.54826 2.09424 2.08863 2.09619 2.08974 2.08245 1.84061 2.16322 2.08266 2.04388 1.68396 1.98146 1.46753 1.00048 2.06758 2.07797 2.22747 2.02414 2.03132 2.22437 2.01803 2.04068 2.21587 2.03779 2.02887 2.21863 2.03746 2.02684 1.91846 1.94060 1.90374 1.92015 1.87504 1.90453 1.93162 1.93246 1.89705 1.92406 1.88741 1.88996 1.93202 1.93447 1.89344 1.92316 1.89011 1.88932 1.90154 1.93502 1.92573 1.89415 1.88203 1.92416 1.97580 2.10846 2.07164 2.03270 1.97224 1.81770 1.92811 1.91834 1.95450 1.86500 1.96864 1.83064 1.91274 1.92219 1.95885 1.86361 1.95639 1.90283 1.89529 1.91311 1.92029 1.87396 1.95875 1.90372 1.89216 1.92024 1.91326 1.87355 1.92285 1.88279 1.94078 1.88233 1.94489 1.88782 2.11922 2.09854 2.06537 2.10922 2.08542 2.08855 2.11317 2.08193 2.08799 2.09813 2.08907 2.09598 2.09493 2.08147 2.10674 2.62931 2.08554 2.09971 2.09793 2.17302 2.09163 1.98735 2.20421 3.03823 3.05313 3.03417 3.01142 3.02478 3.28758 3.08109 3.16513 3.11622 3.06334 3.17545 3.15329 3.19992 3.16540 -2.37905 0.58682 0.86916 -2.51179 1.35486 -2.19477 1.60954 0.04052 -1.56591 -3.11278 -0.00712 -1.57615 3.10061 1.55374 -3.12335 1.59081 -0.01561 -1.56248 -1.55559 -3.12462 1.55214 0.00528 -0.01065 -2.54236 1.50913 -1.02258 -1.54276 2.20872 -0.00877 2.49260 1.50685 -1.52591 0.97546 -0.01028 1.51124 -2.27058 3.02686 0.02496 1.54515 -1.49408 -0.00850 -1.53183 1.52272 0.02630 1.53753 -1.48819 -3.03704 -0.08727 -1.59672 1.41288 -3.12046 0.01219 -1.49648 1.52771 3.07078 -0.00415 1.50575 -1.50778 3.03097 -2.42839 -0.86944 0.75769 2.29638 -0.04385 3.13844 0.11177 -3.00438 0.00476 -3.11149 -0.00162 3.12358 -0.06023 3.05605 2.35327 -0.81363 -0.85690 1.35320 -2.90087 2.92114 -1.15195 0.87717 0.03459 3.13566 -2.48830 0.61277 -1.60827 1.49280 1.10843 -1.00968 -3.11211 -2.63871 1.52637 -0.57606 2.51625 0.39814 -1.70429 3.12475 -1.08263 1.06251 -0.02419 3.09196 0.00824 -3.11677 1.41847 -2.78132 -0.64451 -1.70071 0.38268 2.51949 0.83826 2.96877 -1.21332 -2.31793 -0.18742 1.91368 -2.63292 -0.49394 1.57997 0.54494 2.68391 -1.52536 -2.60002 -0.46052 1.61157 0.56417 2.70367 -1.50742 -2.73502 1.46692 -0.52995 0.80592 -1.27532 3.01099 2.72746 -1.46357 0.53149 -0.80470 1.28745 -3.00068 -0.87624 -2.99758 1.24898 1.14589 -0.97546 -3.01208 -3.06716 1.09468 -0.94195 0.87846 3.01100 -1.23730 -1.16011 0.97243 3.00732 3.04936 -1.10128 0.93360 0.95898 -1.09161 3.12421 3.07442 1.02383 -1.04354 -1.15186 3.08074 1.01337 -0.96075 1.09013 -3.12359 -3.08387 -1.03299 1.03647 1.14285 -3.08946 -1.02000 2.02180 -1.10846 -2.10872 1.04421 -0.04255 3.11038 -3.12997 0.00983 0.00050 3.14029 3.12939 0.00209 -0.00121 -3.12852 0.00075 3.13987 -3.13904 0.00009 0.00067 -3.13136 3.12793 -0.00411 -1.48332 1.67236 -0.00130 3.13824 -3.14042 -0.00088 0.00060 -3.13894 3.13249 -0.00705 -0.01802 3.12517 -3.13978 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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3.13567 -2.48822 0.61284 -1.60816 1.49290 1.10846 -1.00965 -3.11208 -2.63876 1.52632 -0.57612 2.51627 0.39816 -1.70428 3.12446 -1.08295 1.06214 -0.02417 3.09198 0.00820 -3.11683 1.41904 -2.78080 -0.64398 -1.70013 0.38321 2.52003 0.83853 2.96902 -1.21304 -2.31765 -0.18715 1.91397 -2.63343 -0.49445 1.57943 0.54444 2.68341 -1.52589 -2.59902 -0.45953 1.61262 0.56517 2.70465 -1.50638 -2.73504 1.46689 -0.52998 0.80590 -1.27535 3.01096 2.72751 -1.46351 0.53154 -0.80466 1.28750 -3.00064 -0.87627 -2.99760 1.24895 1.14588 -0.97546 -3.01209 -3.06717 1.09468 -0.94196 0.87843 3.01096 -1.23733 -1.16014 0.97239 3.00728 3.04933 -1.10132 0.93357 0.95902 -1.09156 3.12428 3.07445 1.02387 -1.04348 -1.15182 3.08078 1.01343 -0.96076 1.09010 -3.12363 -3.08388 -1.03301 1.03644 1.14284 -3.08948 -1.02003 2.02182 -1.10842 -2.10867 1.04427 -0.04250 3.11044 -3.12994 0.00984 0.00051 3.14029 3.12936 0.00206 -0.00123 -3.12852 0.00075 3.13987 -3.13903 0.00009 0.00068 -3.13136 3.12793 -0.00411 -1.48291 1.67277 -0.00131 3.13823 -3.14042 -0.00088 0.00060 -3.13894 3.13250 -0.00704 -0.01803 3.12517 -3.13977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001663 0.000240 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.056630e-08 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 R69 R70 R71 R72 1 1 1 2 3 5 5 5 5 5 6 6 6 6 6 7 8 9 10 11 11 12 12 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 62 63 63 2 4 35 36 35 6 11 12 13 14 7 8 9 10 62 17 18 15 16 18 47 17 49 57 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 63 64 65 1.6477 1.1898 1.3249 1.3191 1.0171 2.5055 2.0926 2.1048 2.0847 2.1012 2.1129 2.0988 2.0916 2.0954 2.078 1.2644 1.2646 1.2663 1.2684 1.2752 2.3272 1.2761 2.3054 2.4748 1.2739 1.2711 1.5195 1.5193 1.5179 1.5177 1.0948 1.0926 1.0967 1.0935 1.0929 1.0969 1.093 1.0924 1.0976 1.0974 1.0932 1.0938 1.5019 1.4978 1.5355 1.1042 1.0939 1.5388 1.1037 1.0949 1.5459 1.0963 1.0951 1.5445 1.096 1.0947 1.1003 1.5197 1.4007 1.4044 1.3992 1.0885 1.3954 1.0828 1.397 1.0876 1.3989 1.087 1.0871 1.3603 1.2641 1.272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A126 A127 A128 A129 A130 A131 A132 2 2 4 1 6 6 6 6 11 11 12 13 5 5 5 5 7 7 7 8 8 9 9 10 6 6 6 6 5 5 18 5 5 5 17 17 49 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 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 39 39 39 42 42 50 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 12 54 54 56 6 62 62 64 1 1 1 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 8 9 10 11 11 11 12 12 12 12 12 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 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 45 45 45 45 45 45 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 57 58 58 58 62 63 63 63 4 35 35 36 11 12 13 14 12 13 14 14 7 8 9 10 8 10 62 9 62 10 62 62 17 18 15 16 18 47 47 17 49 57 49 57 57 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 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 42 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 53 56 61 61 63 64 65 65 116.2599 103.9626 138.6026 93.149 87.0526 87.2108 87.7205 87.0253 92.4781 88.7107 88.5792 89.7079 86.4731 86.5742 86.0688 86.7327 89.6882 89.2322 87.3721 91.7982 97.874 88.4105 99.9059 88.7088 119.9909 119.6694 120.1026 119.7335 119.3155 105.4591 123.9434 119.3276 117.1058 96.4838 113.529 84.0835 57.3235 118.4633 119.059 127.6247 115.9747 116.386 127.4471 115.6244 116.9223 126.9601 116.7567 116.2454 127.118 116.7378 116.1295 109.9199 111.1881 109.0764 110.0166 107.4318 109.1217 110.6738 110.7217 108.6932 110.2405 108.1407 108.2869 110.6963 110.8372 108.4859 110.1892 108.2951 108.2502 108.9501 110.8683 110.3361 108.527 107.8322 110.2465 113.2052 120.8058 118.6963 116.4651 113.0011 104.1463 110.4725 109.9126 111.9847 106.8566 112.7946 104.8878 109.592 110.1333 112.2336 106.7769 112.0931 109.0244 108.5921 109.6129 110.0244 107.37 112.228 109.0751 108.4128 110.0218 109.6215 107.3464 110.171 107.8762 111.1984 107.8496 111.4342 108.1639 121.4225 120.2374 118.3369 120.8492 119.4856 119.6651 121.076 119.2858 119.6332 120.2142 119.695 120.0907 120.0308 119.2593 120.7075 150.6481 119.4927 120.3045 120.2027 124.5049 119.8414 113.8668 126.2918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 11 12 5 7 8 11 12 11 12 5 7 8 11 5 5 6 6 6 47 49 5 5 6 6 6 47 14 13 62 9 10 39 42 14 13 62 9 10 39 6 6 7 5 5 1 1 6 6 7 5 5 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.0779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.9313 173.8452 172.5419 173.3069 188.3642 176.5334 181.3488 178.5464 175.5162 181.9399 180.6704 183.3419 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 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 4 35 2 4 1 1 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 12 12 13 13 6 6 6 11 11 11 14 14 14 6 11 14 6 12 13 5 8 10 62 5 7 9 62 5 8 10 62 5 7 9 62 7 8 9 10 6 6 6 6 6 6 6 6 5 5 47 47 5 5 5 18 18 18 5 5 49 49 57 57 5 5 5 17 17 17 57 57 57 5 17 49 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 37 37 37 46 46 46 47 47 47 38 38 38 48 48 48 49 49 49 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 51 56 52 52 59 59 53 53 60 60 6 6 1 1 1 1 2 2 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 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 39 39 39 39 39 39 39 39 39 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 53 53 54 54 54 54 56 56 56 56 62 62 2 2 35 35 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 62 62 62 62 17 17 18 18 15 15 16 16 18 18 18 18 39 39 39 39 39 39 17 17 17 17 17 17 42 42 42 42 42 42 42 42 42 57 57 57 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 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 57 57 58 58 58 58 58 58 58 58 63 63 36 36 3 3 37 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 47 18 47 18 47 17 49 57 17 49 57 17 49 57 15 15 15 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 63 63 63 63 12 23 11 27 13 31 14 19 8 27 8 27 37 45 46 37 45 46 7 23 7 23 7 23 38 45 48 38 45 48 38 45 48 53 53 53 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 42 50 51 42 50 51 42 50 51 39 50 51 39 50 51 39 50 51 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 12 12 56 61 56 61 54 61 54 61 64 65 -136.3097 33.6224 49.7991 -143.915 77.6279 -125.7509 92.22 2.3216 -89.7199 -178.3489 -0.4082 -90.3066 177.6519 89.0229 -178.9546 91.147 -0.8945 -89.5235 -89.1288 -179.0273 88.9313 0.3023 -0.6101 -145.6665 86.4665 -58.5898 -88.3934 126.5502 -0.5026 142.8153 86.3363 -87.428 55.8899 -0.5891 86.5876 -130.0945 173.4265 1.4299 88.5308 -85.6046 -0.4872 -87.7673 87.2454 1.5069 88.0937 -85.2667 -174.0093 -5.0 -91.4855 80.9518 -178.7893 0.6983 -85.7422 87.5315 175.9425 -0.2379 86.2731 -86.3897 173.6616 -139.1367 -49.8155 43.4125 131.5728 -2.5126 179.8194 6.4039 -172.1382 0.2726 -178.2751 -0.0928 178.9679 -3.4508 175.0989 134.8325 -46.6178 -49.0966 77.5325 -166.2077 167.3692 -66.0017 50.2582 1.9817 179.66 -142.5689 35.1094 -92.147 85.5313 63.5085 -57.8505 -178.3109 -151.1867 87.4543 -33.0061 144.1707 22.8117 -97.6487 179.0349 -62.0301 60.8775 -1.3861 177.1565 0.4723 -178.5779 81.2726 -159.3578 -36.9279 -97.4435 21.9262 144.356 48.0287 170.098 -69.518 -132.8077 -10.7383 109.6457 -150.8549 -28.3006 90.5258 31.2226 153.7769 -87.3967 -148.97 -26.3858 92.3362 32.3248 154.9091 -86.369 -156.7052 84.0485 -30.364 46.1757 -73.0706 172.5168 156.2721 -83.8564 30.4521 -46.1061 73.7655 -171.926 -50.2047 -171.7489 71.5611 65.6545 -55.8896 -172.5797 -175.7354 62.7204 -53.9696 50.3318 172.5175 -70.8921 -66.4695 55.7163 172.3067 174.7153 -63.0989 53.4915 54.9453 -62.5447 179.0038 176.1512 58.6611 -59.7903 -65.9968 176.5132 58.0618 -55.0467 62.4598 -178.9688 -176.6928 -59.1862 59.3852 65.4804 -177.0131 -58.4417 115.8404 -63.5103 -120.8207 59.8286 -2.4377 178.2117 -179.3338 0.5629 0.0288 179.9255 179.3008 0.1196 -0.0696 -179.2508 0.043 179.9015 -179.8536 0.005 0.0386 -179.4137 179.2169 -0.2353 -84.9878 95.8191 -0.0746 179.8077 -179.9326 -0.0503 0.0343 -179.8481 179.4785 -0.4039 -1.0325 179.0593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.1173317 0.0752631 0.0584045 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.9867, EpsInf= 1.8832) Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 45. 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 198 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 192 vectors produced by pass 0 Test12= 6.87D-14 1.00D-09 XBig12= 3.79D-01 2.77D-01. AX will form 72 AO Fock derivatives at one time. 192 vectors produced by pass 1 Test12= 6.87D-14 1.00D-09 XBig12= 1.80D-01 1.13D-01. 192 vectors produced by pass 2 Test12= 6.87D-14 1.00D-09 XBig12= 3.43D-03 9.27D-03. 192 vectors produced by pass 3 Test12= 6.87D-14 1.00D-09 XBig12= 1.95D-05 8.30D-04. 192 vectors produced by pass 4 Test12= 6.87D-14 1.00D-09 XBig12= 5.85D-08 3.32D-05. 180 vectors produced by pass 5 Test12= 6.87D-14 1.00D-09 XBig12= 8.04D-11 9.03D-07. 69 vectors produced by pass 6 Test12= 6.87D-14 1.00D-09 XBig12= 8.70D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 1209 with 198 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 62 63 64 65 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 8 6 8 8 -0.000862777 0.000090271 0.000309572 0.000872999 -0.000096792 -0.000313680 0.000002138 -0.000001773 -0.000001080 0.000007447 -0.000002729 -0.000001346 0.000001993 0.000001226 0.000001701 0.000000192 0.000003761 0.000003551 -0.000003144 0.000002665 0.000001903 -0.000000422 0.000002975 0.000002161 0.000002922 0.000006291 0.000004890 0.000000056 0.000005250 0.000003977 0.000002100 0.000000729 0.000000530 -0.000000715 0.000000763 0.000000223 0.000005662 0.000003203 0.000002761 0.000002550 0.000003531 0.000002445 0.000003252 0.000003223 0.000004031 0.000000724 0.000003993 0.000003838 -0.000003327 0.000000947 0.000000821 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-0.000003532 0.000000112 -0.000005139 -0.000003879 0.000001871 -0.000004576 -0.000003764 0.000001612 -0.000002716 -0.000002030 -0.000002909 -0.000004537 -0.000003950 -0.000000993 -0.000002655 -0.000002248 -0.000001401 -0.000006097 -0.000005086 -0.000003298 -0.000003951 -0.000003557 -0.000004441 -0.000004793 -0.000004312 -0.000003042 -0.000001763 -0.000001883 -0.000006325 -0.000004225 -0.000004175 -0.000003583 -0.000006447 -0.000005611 -0.000004458 -0.000000807 -0.000001510 -0.000001878 -0.000001401 -0.000001055 -0.000005577 -0.000002622 -0.000002390 -0.000007016 -0.000005130 -0.000004777 -0.000005422 0.000000240 -0.000000281 -0.000007650 -0.000001829 -0.000001925 -0.000004073 0.000006768 0.000004850 -0.000002736 0.000007308 0.000006428 0.000000440 0.000004207 0.000005395 -0.000005369 0.000010800 0.000005840 0.010049906 0.001039427 8 -2106.76447302 PT116416.500S 2025-11-18T00:13:13.000 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 62 63 64 65 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 O C O O 0.613453 -0.492529 -0.416718 0.308733 0.423704 -0.483648 -0.479083 -0.477389 -0.494294 -0.524444 -0.525198 -0.519397 -0.514381 0.648234 0.652140 0.648514 0.650598 -0.019150 -0.023828 -0.020911 -0.019174 -0.240767 0.391857 0.058748 0.033181 0.069630 0.046326 -0.049394 0.159688 -0.085571 -0.021776 -0.012610 0.001351 -0.008967 -0.576687 0.589246 -0.621984 -0.667501 -2.00000 -19.14289 -19.13389 -19.09599 -19.09362 -19.09268 -19.09054 -19.08971 -19.08949 -19.08932 -19.08619 -18.99323 -18.94714 -18.94361 -14.29545 -10.31160 -10.29041 -10.25576 -10.25235 -10.25018 -10.24813 -10.17240 -10.16913 -10.16407 -10.16314 -10.16157 -10.15817 -10.15663 -10.15541 -10.15407 -10.15340 -10.14909 -10.14730 -10.13856 -10.13716 -10.13375 -10.13361 -3.05489 -3.02438 -1.85820 -1.85791 -1.84332 -1.83379 -1.83325 -1.80422 -1.06926 -1.02222 -1.01888 -1.01390 -1.01193 -1.00896 -0.93349 -0.92909 -0.92626 -0.92434 -0.90827 -0.85577 -0.83346 -0.81049 -0.79236 -0.78729 -0.74608 -0.73656 -0.71491 -0.69189 -0.68908 -0.68702 -0.68628 -0.68506 -0.61206 -0.59375 -0.57541 -0.55105 -0.53687 -0.51551 -0.50335 -0.49951 -0.49603 -0.48776 -0.48569 -0.48506 -0.46172 -0.44648 -0.44254 -0.43751 -0.43647 -0.43231 -0.42159 -0.41901 -0.41853 -0.41694 -0.41461 -0.41294 -0.41075 -0.40849 -0.40811 -0.40672 -0.40511 -0.40078 -0.39876 -0.39588 -0.38588 -0.38478 -0.37358 -0.37245 -0.36939 -0.36070 -0.35886 -0.35557 -0.35436 -0.34715 -0.34324 -0.33949 -0.33288 -0.33106 -0.32729 -0.31915 -0.31709 -0.30882 -0.30102 -0.29922 -0.29299 -0.29009 -0.28791 -0.28167 -0.28115 -0.27939 -0.27848 -0.27385 -0.25452 -0.25144 -0.24881 -0.24751 -0.24707 -0.24596 -0.24424 -0.23425 -0.23314 -0.22970 -0.22532 -0.22324 -0.21542 -0.20384 -0.18744 -0.18093 -0.17478 -0.14434 -0.14156 -0.13922 -0.12918 -0.12034 -0.11202 -0.11046 -0.07550 -0.04209 0.01585 0.02310 0.02530 0.02590 0.03610 0.04445 0.05828 0.06480 0.06728 0.07212 0.07516 0.07980 0.08286 0.09319 0.09922 0.10551 0.12091 0.12728 0.13914 0.14210 0.15248 0.16260 0.17087 0.17286 0.17718 0.18195 0.18549 0.18734 0.19493 0.19792 0.20133 0.20268 0.20412 0.20889 0.21237 0.21521 0.21685 0.21849 0.22000 0.22287 0.22730 0.22980 0.23153 0.23245 0.23513 0.24099 0.24333 0.25313 0.26152 0.26467 0.26725 0.27361 0.27537 0.27866 0.28433 0.29699 0.30455 0.30578 0.31133 0.32219 0.32426 0.33863 0.34372 0.34794 0.35855 0.36736 0.37126 0.38192 0.38685 0.39002 0.40056 0.40615 0.40959 0.43921 0.44424 0.45676 0.47193 0.47366 0.48496 0.49035 0.49528 0.50606 0.51362 0.51753 0.53409 0.54213 0.54854 0.55519 0.55639 0.56362 0.56854 0.57505 0.57803 0.57861 0.59090 0.59185 0.59368 0.60092 0.60170 0.60366 0.60758 0.61219 0.61716 0.61847 0.62264 0.62939 0.63098 0.63371 0.63644 0.64262 0.64705 0.64789 0.65177 0.65592 0.65866 0.66408 0.66633 0.67059 0.67601 0.68158 0.68732 0.69654 0.69888 0.70361 0.70618 0.71629 0.71823 0.72208 0.72569 0.72819 0.73427 0.74614 0.75049 0.75454 0.77267 0.77715 0.78606 0.78910 0.79713 0.80258 0.80829 0.81843 0.82067 0.83082 0.83543 0.84352 0.85406 0.86015 0.86657 0.86993 0.87232 0.87805 0.88140 0.88540 0.89023 0.89544 0.89802 0.90348 0.90742 0.90898 0.91011 0.91303 0.91522 0.91729 0.92561 0.93479 0.93957 0.94610 0.94847 0.95045 0.95474 0.95940 0.96353 0.96859 0.97284 0.97353 0.97696 0.98478 0.99130 0.99749 1.00118 1.00260 1.00734 1.01410 1.01762 1.02468 1.03435 1.03714 1.04615 1.05512 1.05833 1.06697 1.06886 1.07780 1.08644 1.09250 1.10611 1.11047 1.11427 1.12068 1.12322 1.13327 1.14051 1.14524 1.15554 1.15764 1.15838 1.16499 1.16975 1.18379 1.18524 1.18709 1.19030 1.20564 1.20905 1.21268 1.21900 1.22653 1.24194 1.24371 1.25507 1.25996 1.26717 1.27948 1.28176 1.29305 1.30497 1.31145 1.31941 1.33164 1.34655 1.35054 1.36122 1.37692 1.38084 1.38357 1.39225 1.40416 1.41009 1.41895 1.42618 1.43718 1.45275 1.45967 1.46097 1.46296 1.46856 1.48244 1.48602 1.48911 1.49338 1.49795 1.50634 1.51285 1.52095 1.52803 1.53916 1.54503 1.54899 1.55572 1.57410 1.59299 1.59970 1.60860 1.61925 1.62631 1.64666 1.64929 1.65885 1.66407 1.68773 1.69147 1.71293 1.72294 1.72771 1.73051 1.73514 1.74285 1.74820 1.75263 1.76492 1.78146 1.78515 1.79350 1.80053 1.81508 1.81823 1.82783 1.83094 1.83451 1.83707 1.83824 1.84080 1.84866 1.85116 1.85749 1.86473 1.86932 1.88406 1.88971 1.89486 1.90010 1.90254 1.91040 1.91822 1.92590 1.92889 1.93262 1.93567 1.94190 1.94762 1.96240 1.96404 1.96988 1.97491 1.97686 1.98062 1.98439 1.98663 1.99138 1.99441 1.99660 2.00163 2.00593 2.01036 2.01511 2.01823 2.02772 2.03122 2.03921 2.04154 2.05132 2.06404 2.06801 2.07274 2.08170 2.08691 2.09421 2.09770 2.11796 2.12609 2.13039 2.13955 2.14117 2.14563 2.15136 2.16385 2.16954 2.17804 2.18349 2.18687 2.19746 2.20137 2.20936 2.21403 2.22016 2.22854 2.23296 2.24049 2.24215 2.24545 2.25186 2.25560 2.25808 2.26535 2.26630 2.28321 2.29337 2.30150 2.31079 2.31865 2.32617 2.33739 2.33886 2.34314 2.35177 2.36267 2.37178 2.38131 2.38982 2.41408 2.42046 2.45517 2.47318 2.47715 2.48172 2.48860 2.49383 2.50402 2.50742 2.51550 2.52126 2.52324 2.53263 2.53766 2.56938 2.59150 2.60066 2.62722 2.65935 2.68016 2.69344 2.72288 2.72996 2.73084 2.73734 2.73852 2.74273 2.75087 2.75652 2.76144 2.76897 2.78674 2.79266 2.79831 2.84430 2.84962 2.85255 2.85556 2.86566 2.87415 2.89005 2.90089 2.96272 2.98243 2.98601 3.01140 3.01419 3.01879 3.02223 3.02934 3.03317 3.03536 3.04428 3.06293 3.07185 3.10652 3.11954 3.14950 3.15048 3.15686 3.17367 3.19020 3.20888 3.27050 3.44168 6.56522 8.42316 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 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 O C O O 0.613801 -0.518735 0.376401 -0.383539 0.299564 0.428576 -0.484200 -0.480425 -0.477944 -0.493600 -0.523997 -0.525229 -0.520452 -0.515849 0.648059 0.651912 0.648783 0.650709 -0.546232 0.177933 0.164597 0.184591 -0.549069 0.164965 0.177256 0.182630 -0.544725 0.166637 0.175180 0.181898 -0.547287 0.181500 0.166611 0.180120 -0.609317 0.409253 -0.314843 -0.345820 -0.309090 0.177458 0.189271 -0.308610 0.189792 0.181492 -0.174809 0.143874 0.231938 0.146284 0.207983 0.124122 0.160386 -0.219874 -0.219801 -0.152534 0.133623 -0.175886 0.196997 -0.155514 0.139567 0.177384 0.146203 -0.576603 0.588453 -0.623635 -0.668184 -2.00000 0.000 0.000 0.000 0.000 0.000 0.000 1318.966 433.085 802.512 17.654 33.380 430.897 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -34.5779 -8.7061 3.1472 35.7957 -382.3940 -321.3380 -256.6097 -92.4072 -3.2345 -8.9981 -62.2801 -1.2240 63.5042 -92.4072 -3.2345 -8.9981 -686.1396 -25.2584 16.5148 -67.1274 -391.2277 22.7196 16.1947 -52.2092 38.7100 28.2886 -16327.1171 -8502.5498 -3262.2079 -2049.2741 44.4193 -940.3753 -180.6596 19.0614 4.6238 -4788.8109 -2941.6678 -1984.7808 -27.7778 -50.2147 -59.3358 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2106.764473 3.587E-9 1.71E-5 -44.3567443,-2.593993,46.9507373,-69.1725928,-4.1958415,-8.1124199 C01 [X(C22H27N1O13Rh2)] -13.568375 -3.6248736 1.0457724 -0.000006139 0.000006221 -0.000037467 0.000000204 0.000001586 -0.000047790 -0.000008061 -0.000005609 -0.000027337 0.000005091 0.000011285 -0.000046239 -0.000000746 -0.000001179 -0.000004394 -0.000001766 -0.000004524 0.000018237 -0.000010336 -0.000012651 0.000016724 0.000008578 0.000004685 0.000019468 0.000007646 0.000004611 0.000016908 -0.000010992 -0.000016131 0.000013263 0.000007522 0.000012230 -0.000000862 -0.000013807 -0.000015672 -0.000002802 0.000007351 0.000011917 -0.000004711 -0.000005515 -0.000011910 -0.000009386 0.000009010 0.000011523 0.000004911 -0.000012038 -0.000016046 0.000001420 -0.000010834 -0.000017671 0.000010696 0.000010058 0.000012696 0.000016841 -0.000019066 -0.000024637 -0.000002165 -0.000022676 -0.000031888 0.000002853 -0.000020679 -0.000026022 -0.000012529 -0.000015841 -0.000021462 -0.000001306 -0.000016593 -0.000025096 0.000008509 -0.000021306 -0.000027677 -0.000000402 -0.000020628 -0.000031516 0.000017156 -0.000013158 -0.000019872 0.000011927 0.000018003 0.000020460 0.000016711 0.000016934 0.000023215 0.000010613 0.000017337 0.000019560 0.000026499 0.000022601 0.000027828 0.000016593 0.000014428 0.000018758 0.000004228 0.000010825 0.000014411 0.000002634 0.000017435 0.000024245 -0.000003692 0.000018001 0.000022526 0.000012809 -0.000007710 -0.000000024 -0.000028420 -0.000002058 0.000004394 -0.000035806 0.000006407 0.000012451 -0.000030627 -0.000008253 -0.000006591 -0.000032146 0.000006863 0.000012023 -0.000016837 0.000006683 0.000014948 -0.000037870 0.000010426 0.000018954 -0.000033951 -0.000007761 -0.000006972 -0.000018271 -0.000008403 -0.000005443 -0.000037775 -0.000013345 -0.000013099 -0.000035294 0.000000634 0.000002686 -0.000015121 0.000012059 0.000018015 -0.000016171 0.000008988 0.000011629 -0.000012081 -0.000011785 -0.000012345 -0.000017025 -0.000004928 -0.000007641 -0.000010646 0.000001429 0.000005677 -0.000019776 0.000002617 0.000002515 -0.000000197 0.000003649 0.000004282 0.000004444 -0.000007622 -0.000004817 0.000007035 0.000004628 0.000003902 0.000017056 0.000004060 0.000005942 -0.000002895 0.000002362 0.000000015 0.000020656 0.000012689 0.000008430 0.000007916 0.000004223 0.000001643 0.000025641 0.000005977 0.000005030 0.000020009 0.000002574 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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;63;35;2;4;7;8;9;10;11;12;13;14;62;64;65;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:65nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7411,-3.5126,-.5295;-4.2792,-3.3886,.0483;-2.2639,-2.3421,.9719;-2.5575,-4.3402,-1.3644;.3195,-1.2032,-.074;2.2164,.4034,.2393;1.0743,1.2437,1.8058;1.2261,1.6447,-1.1331;3.1701,-.6464,-1.298;3.0078,-.9821,1.5974;-.4496,.1461,-1.4764;-.637,-.2263,1.5263;1.4292,-2.0861,-1.602;1.281,-2.4413,1.3251;2.5885,-1.6233,-1.8557;2.3842,-2.0619,1.8299;-.049,.7467,2.1059;.1787,1.2312,-1.7087;3.0538,-3.0092,2.8109;3.3695,-2.4598,3.7036;2.3839,-3.8255,3.0915;3.9551,-3.4276,2.3467;-.8051,1.4053,3.2454;-1.4399,.6778,3.7589;-.1123,1.8683,3.9526;-1.4505,2.19,2.832;-.3794,2.1022,-2.8192;-1.467,2.0086,-2.874;-.0978,3.1473,-2.672;.0441,1.7632,-3.7735;3.3825,-2.3438,-2.9325;4.0747,-3.048,-2.4538;2.719,-2.9053,-3.5955;3.977,-1.6291,-3.5087;-2.1253,-2.4512,-.0298;-4.2659,-2.0702,.0073;-4.4448,-1.3392,-1.2925;-4.5999,-1.3085,1.2529;-3.8558,.0786,-1.2696;-5.5398,-1.2895,-1.4256;-4.051,-1.9329,-2.1226;-4.0082,.112,1.2598;-5.7024,-1.2608,1.269;-4.2957,-1.8882,2.1305;-4.3289,.8849,-.0384;-4.1488,.6021,-2.1872;-2.7633,.0028,-1.271;-4.3969,.6577,2.1272;-2.9232,.034,1.3826;-5.4218,.9931,-.1052;-3.7153,2.2751,-.023;-4.5076,3.4243,-.1387;-2.3249,2.4331,.0954;-3.9286,4.6981,-.1371;-5.5873,3.3235,-.2328;-1.7416,3.7008,.0968;-1.6967,1.5546,.1734;-2.5439,4.8407,-.0201;-4.5615,5.5777,-.2296;-.6614,3.7885,.1804;-2.0922,5.8295,-.0218;3.7349,1.7193,.7691;4.5148,2.3933,-.1184;4.3484,2.2211,-1.3596;5.3704,3.1604,.4272; Gaussian 16 GINC-EXP-2-26 MORROWE PTSB Solvent Carbonate TS2 Conf3 ES64L-G16RevC.01 RB3LYP GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECPFreq 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 0 0 0 0 692.0453000000003 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;63;35;2;4;7;8;9;10;11;12;13;14;62;64;65;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:65nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7941,-3.4853,-.459;-4.324,-3.3328,.1336;-2.2848,-2.3021,1.0218;-2.6309,-4.326,-1.285;.3022,-1.2123,-.0665;2.224,.3722,.2055;1.1105,1.2481,1.7731;1.2356,1.6091,-1.1723;3.1466,-.7103,-1.3281;3.0114,-1.0064,1.573;-.4638,.1293,-1.478;-.6235,-.2018,1.5311;1.3831,-2.1299,-1.5947;1.2621,-2.4453,1.3382;2.5458,-1.6863,-1.8668;2.3757,-2.0745,1.8262;-.0161,.7705,2.0916;.1766,1.2025,-1.7311;3.0431,-3.0182,2.8122;3.3759,-2.4617,3.6943;2.3653,-3.8215,3.1106;3.9335,-3.4548,2.3439;-.7508,1.4539,3.2305;-1.3897,.7419,3.7602;-.0441,1.9165,3.9242;-1.3899,2.242,2.8138;-.3817,2.0667,-2.8469;-1.471,1.9873,-2.8888;-.0845,3.1097,-2.7164;.0267,1.7098,-3.8012;3.3182,-2.4313,-2.9425;4.006,-3.1387,-2.4621;2.64,-2.9923,-3.591;3.916,-1.7323,-3.5344;-2.1586,-2.4261,.0201;-4.2933,-2.0153,.0752;-4.4765,-1.2989,-1.232;-4.6034,-1.2332,1.3143;-3.8681,.1109,-1.2339;-5.5721,-1.2358,-1.354;-4.0998,-1.9085,-2.0585;-3.9925,.179,1.2963;-5.7049,-1.1702,1.3416;-4.2976,-1.8057,2.196;-4.3169,.9395,-.0083;-4.164,.6266,-2.155;-2.7769,.0203,-1.246;-4.3643,.7412,2.1607;-2.9074,.0878,1.4086;-5.4089,1.0617,-.0648;-3.6843,2.3212,-.0176;-4.4622,3.4796,-.1398;-2.2907,2.4617,.0838;-3.8661,4.7453,-.161;-5.5442,3.3923,-.2209;-1.6903,3.7212,.0625;-1.6736,1.5758,.1665;-2.4783,4.8704,-.0607;-4.488,5.6322,-.2582;-.6082,3.7952,.1334;-2.0134,5.8528,-.0801;3.7658,1.6739,.7018;4.5451,2.3257,-.2027;4.3629,2.1398,-1.4397;5.4168,3.0879,.3237; PTSB Solvent Carbonate TS2 Conf3 Redundant internal coordinates found in file. (old form). Charge = -2 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 R69 R70 R71 R72 1 1 1 2 3 5 5 5 5 5 6 6 6 6 6 7 8 9 10 11 11 12 12 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 62 63 63 2 4 35 36 35 6 11 12 13 14 7 8 9 10 62 17 18 15 16 18 47 17 49 57 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 63 64 65 1.6477 1.1898 1.3249 1.3191 1.0171 2.5055 2.0926 2.1048 2.0847 2.1012 2.1129 2.0988 2.0916 2.0954 2.078 1.2644 1.2646 1.2663 1.2684 1.2752 2.3272 1.2761 2.3054 2.4748 1.2739 1.2711 1.5195 1.5193 1.5179 1.5177 1.0948 1.0926 1.0967 1.0935 1.0929 1.0969 1.093 1.0924 1.0976 1.0974 1.0932 1.0938 1.5019 1.4978 1.5355 1.1042 1.0939 1.5388 1.1037 1.0949 1.5459 1.0963 1.0951 1.5445 1.096 1.0947 1.1003 1.5197 1.4007 1.4044 1.3992 1.0885 1.3954 1.0828 1.397 1.0876 1.3989 1.087 1.0871 1.3603 1.2641 1.272 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A126 A127 A128 A129 A130 A131 A132 2 2 4 1 6 6 6 6 11 11 12 13 5 5 5 5 7 7 7 8 8 9 9 10 6 6 6 6 5 5 18 5 5 5 17 17 49 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 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 39 39 39 42 42 50 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 12 54 54 56 6 62 62 64 1 1 1 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 8 9 10 11 11 11 12 12 12 12 12 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 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 45 45 45 45 45 45 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 57 58 58 58 62 63 63 63 4 35 35 36 11 12 13 14 12 13 14 14 7 8 9 10 8 10 62 9 62 10 62 62 17 18 15 16 18 47 47 17 49 57 49 57 57 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 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 42 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 53 56 61 61 63 64 65 65 116.2599 103.9626 138.6026 93.149 87.0526 87.2108 87.7205 87.0253 92.4781 88.7107 88.5792 89.7079 86.4731 86.5742 86.0688 86.7327 89.6882 89.2322 87.3721 91.7982 97.874 88.4105 99.9059 88.7088 119.9909 119.6694 120.1026 119.7335 119.3155 105.4591 123.9434 119.3276 117.1058 96.4838 113.529 84.0835 57.3235 118.4633 119.059 127.6247 115.9747 116.386 127.4471 115.6244 116.9223 126.9601 116.7567 116.2454 127.118 116.7378 116.1295 109.9199 111.1881 109.0764 110.0166 107.4318 109.1217 110.6738 110.7217 108.6932 110.2405 108.1407 108.2869 110.6963 110.8372 108.4859 110.1892 108.2951 108.2502 108.9501 110.8683 110.3361 108.527 107.8322 110.2465 113.2052 120.8058 118.6963 116.4651 113.0011 104.1463 110.4725 109.9126 111.9847 106.8566 112.7946 104.8878 109.592 110.1333 112.2336 106.7769 112.0931 109.0244 108.5921 109.6129 110.0244 107.37 112.228 109.0751 108.4128 110.0218 109.6215 107.3464 110.171 107.8762 111.1984 107.8496 111.4342 108.1639 121.4225 120.2374 118.3369 120.8492 119.4856 119.6651 121.076 119.2858 119.6332 120.2142 119.695 120.0907 120.0308 119.2593 120.7075 150.6481 119.4927 120.3045 120.2027 124.5049 119.8414 113.8668 126.2918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 11 12 5 7 8 11 12 11 12 5 7 8 11 12 5 5 6 6 6 47 49 5 5 6 6 6 47 49 14 13 62 9 10 39 42 14 13 62 9 10 39 42 6 6 7 5 5 1 1 6 6 7 5 5 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.0779 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.9313 173.8452 172.5419 173.3069 188.3642 176.5334 181.3488 178.5464 175.5162 181.9399 180.6704 183.3419 181.364 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 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 4 35 2 4 1 1 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 12 12 13 13 6 6 6 11 11 11 14 14 14 6 11 14 6 12 13 5 8 10 62 5 7 9 62 5 8 10 62 5 7 9 62 7 8 9 10 6 6 6 6 6 6 6 6 5 5 47 47 5 5 5 18 18 18 5 5 49 49 57 57 5 5 5 17 17 17 57 57 57 5 17 49 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 37 37 37 46 46 46 47 47 47 38 38 38 48 48 48 49 49 49 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 51 56 52 52 59 59 53 53 60 60 6 6 62 1 1 1 1 2 2 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 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 39 39 39 39 39 39 39 39 39 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 53 53 54 54 54 54 56 56 56 56 62 62 63 2 2 35 35 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 62 62 62 62 17 17 18 18 15 15 16 16 18 18 18 18 39 39 39 39 39 39 17 17 17 17 17 17 42 42 42 42 42 42 42 42 42 57 57 57 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 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 57 57 58 58 58 58 58 58 58 58 63 63 64 36 36 3 3 37 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 47 18 47 18 47 17 49 57 17 49 57 17 49 57 15 15 15 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 63 63 63 63 12 23 11 27 13 31 14 19 8 27 8 27 37 45 46 37 45 46 7 23 7 23 7 23 38 45 48 38 45 48 38 45 48 53 53 53 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 42 50 51 42 50 51 42 50 51 39 50 51 39 50 51 39 50 51 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 12 12 56 61 56 61 54 61 54 61 64 65 65 -136.3097 33.6224 49.7991 -143.915 77.6279 -125.7509 92.22 2.3216 -89.7199 -178.3489 -0.4082 -90.3066 177.6519 89.0229 -178.9546 91.147 -0.8945 -89.5235 -89.1288 -179.0273 88.9313 0.3023 -0.6101 -145.6665 86.4665 -58.5898 -88.3934 126.5502 -0.5026 142.8153 86.3363 -87.428 55.8899 -0.5891 86.5876 -130.0945 173.4265 1.4299 88.5308 -85.6046 -0.4872 -87.7673 87.2454 1.5069 88.0937 -85.2667 -174.0093 -5.0 -91.4855 80.9518 -178.7893 0.6983 -85.7422 87.5315 175.9425 -0.2379 86.2731 -86.3897 173.6616 -139.1367 -49.8155 43.4125 131.5728 -2.5126 179.8194 6.4039 -172.1382 0.2726 -178.2751 -0.0928 178.9679 -3.4508 175.0989 134.8325 -46.6178 -49.0966 77.5325 -166.2077 167.3692 -66.0017 50.2582 1.9817 179.66 -142.5689 35.1094 -92.147 85.5313 63.5085 -57.8505 -178.3109 -151.1867 87.4543 -33.0061 144.1707 22.8117 -97.6487 179.0349 -62.0301 60.8775 -1.3861 177.1565 0.4723 -178.5779 81.2726 -159.3578 -36.9279 -97.4435 21.9262 144.356 48.0287 170.098 -69.518 -132.8077 -10.7383 109.6457 -150.8549 -28.3006 90.5258 31.2226 153.7769 -87.3967 -148.97 -26.3858 92.3362 32.3248 154.9091 -86.369 -156.7052 84.0485 -30.364 46.1757 -73.0706 172.5168 156.2721 -83.8564 30.4521 -46.1061 73.7655 -171.926 -50.2047 -171.7489 71.5611 65.6545 -55.8896 -172.5797 -175.7354 62.7204 -53.9696 50.3318 172.5175 -70.8921 -66.4695 55.7163 172.3067 174.7153 -63.0989 53.4915 54.9453 -62.5447 179.0038 176.1512 58.6611 -59.7903 -65.9968 176.5132 58.0618 -55.0467 62.4598 -178.9688 -176.6928 -59.1862 59.3852 65.4804 -177.0131 -58.4417 115.8404 -63.5103 -120.8207 59.8286 -2.4377 178.2117 -179.3338 0.5629 0.0288 179.9255 179.3008 0.1196 -0.0696 -179.2508 0.043 179.9015 -179.8536 0.005 0.0386 -179.4137 179.2169 -0.2353 -84.9878 95.8191 -0.0746 179.8077 -179.9326 -0.0503 0.0343 -179.8481 179.4785 -0.4039 -1.0325 179.0593 -179.8959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.16750 0.00027 0.00042 0.00043 0.00062 0.00126 0.00239 0.00263 0.00380 0.00434 0.00469 0.00556 0.00605 0.00644 0.00702 0.00815 0.00882 0.00907 0.00990 0.01017 0.01043 0.01197 0.01306 0.01453 0.01461 0.01520 0.01730 0.01775 0.01866 0.01939 0.02196 0.02285 0.02401 0.02480 0.02641 0.02750 0.02802 0.02858 0.02912 0.03096 0.03389 0.03645 0.03672 0.03706 0.03811 0.03870 0.04023 0.04039 0.04111 0.04287 0.04478 0.04562 0.04605 0.04756 0.04887 0.05010 0.05164 0.05231 0.05498 0.05561 0.05617 0.05663 0.05695 0.05711 0.05791 0.05866 0.05945 0.05955 0.06000 0.06069 0.06389 0.06669 0.06983 0.07250 0.07457 0.07591 0.07745 0.07762 0.07931 0.08124 0.08465 0.08651 0.08783 0.09086 0.09253 0.09462 0.09635 0.10387 0.10935 0.11174 0.11400 0.11625 0.12078 0.12501 0.12568 0.12575 0.12582 0.12621 0.12812 0.12844 0.13636 0.13725 0.13744 0.13901 0.13913 0.14032 0.14096 0.14136 0.14435 0.14708 0.17115 0.17475 0.17903 0.18353 0.18769 0.19303 0.19429 0.19482 0.20096 0.20284 0.20721 0.21070 0.21685 0.22026 0.22195 0.22386 0.23028 0.23166 0.23680 0.24084 0.25551 0.26108 0.26994 0.27386 0.28056 0.28561 0.28950 0.29435 0.29557 0.29870 0.30269 0.30904 0.31423 0.32213 0.32338 0.32497 0.33537 0.33675 0.33702 0.33733 0.33845 0.33984 0.34158 0.34310 0.34507 0.34641 0.34687 0.34789 0.35021 0.35048 0.35054 0.35138 0.35183 0.35606 0.35726 0.35920 0.36030 0.36184 0.39031 0.40381 0.41859 0.45157 0.46051 0.46972 0.49709 0.51168 0.51514 0.51928 0.52020 0.53998 0.56420 0.56866 0.60428 0.60818 0.61370 0.62709 0.73188 0.82998 0.95245 R1 R4 D3 A4 A1 1 0.72259 -0.29550 -0.24966 0.24218 -0.22371 R3 D2 A3 D4 A2 Angle between quadratic step and forces= 80.69 degrees. 1 2 0.00060263 0.00000077 0.00000073 0.00000003 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 R69 R70 R71 R72 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 A140 A141 A142 A143 A144 A145 A146 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 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 3.11371 2.24839 2.50376 2.49272 1.92210 4.73479 3.95446 3.97755 3.93944 3.97061 3.99274 3.96618 3.95264 3.95968 3.92679 2.38939 2.38974 2.39298 2.39690 2.40975 4.39776 2.41148 4.35659 4.67672 2.40730 2.40211 2.87139 2.87098 2.86833 2.86812 2.06884 2.06475 2.07249 2.06647 2.06532 2.07285 2.06541 2.06425 2.07422 2.07377 2.06580 2.06689 2.83819 2.83039 2.90158 2.08665 2.06712 2.90787 2.08564 2.06905 2.92137 2.07178 2.06940 2.91873 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-0.00010 -0.00009 -0.00010 -0.00011 -0.00010 -0.00008 -0.00009 -0.00008 0.00009 0.00011 0.00016 0.00005 0.00007 0.00012 0.00006 0.00008 0.00013 -0.00003 -0.00006 -0.00008 -0.00002 -0.00005 -0.00007 -0.00003 -0.00006 -0.00008 -0.00013 -0.00008 -0.00010 -0.00005 -0.00010 -0.00006 0.00006 0.00004 0.00001 -0.00000 -0.00008 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00003 -0.00002 -0.00003 0.00157 0.00162 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00008 0.00008 0.00000 3.11366 2.24841 2.50374 2.49272 1.92209 4.73479 3.95453 3.97755 3.93940 3.97067 3.99268 3.96615 3.95266 3.95969 3.92679 2.38940 2.38974 2.39297 2.39690 2.40976 4.39705 2.41147 4.35576 4.67787 2.40730 2.40210 2.87139 2.87098 2.86830 2.86812 2.06884 2.06476 2.07250 2.06644 2.06535 2.07285 2.06542 2.06425 2.07422 2.07376 2.06580 2.06690 2.83818 2.83039 2.90158 2.08665 2.06712 2.90789 2.08564 2.06905 2.92136 2.07178 2.06940 2.91872 2.07122 2.06867 2.07923 2.87175 2.64695 2.65391 2.64407 2.05690 2.63700 2.04624 2.63989 2.05524 2.64347 2.05406 2.05424 2.57054 2.38878 2.40369 2.02916 1.81449 2.41903 1.62578 1.51930 1.52219 1.53101 1.51886 1.61408 1.54832 1.54594 1.56570 1.50917 1.51107 1.50217 1.51379 1.56534 1.55737 1.52498 1.60218 1.70819 1.54309 1.74371 1.54820 2.09430 2.08859 2.09618 2.08974 2.08249 1.84066 2.16323 2.08255 2.04413 1.68398 1.98092 1.46676 1.00056 2.06758 2.07798 2.22747 2.02414 2.03132 2.22437 2.01802 2.04069 2.21590 2.03765 2.02898 2.21864 2.03748 2.02681 1.91848 1.94060 1.90372 1.92017 1.87504 1.90452 1.93175 1.93234 1.89709 1.92404 1.88751 1.88984 1.93198 1.93449 1.89345 1.92316 1.89007 1.88936 1.90154 1.93502 1.92573 1.89416 1.88202 1.92416 1.97583 2.10845 2.07164 2.03272 1.97226 1.81769 1.92811 1.91833 1.95450 1.86500 1.96867 1.83062 1.91273 1.92219 1.95884 1.86359 1.95637 1.90281 1.89532 1.91312 1.92029 1.87396 1.95875 1.90371 1.89216 1.92024 1.91326 1.87356 1.92283 1.88278 1.94080 1.88232 1.94494 1.88777 2.11915 2.09864 2.06534 2.10924 2.08540 2.08854 2.11317 2.08203 2.08789 2.09813 2.08907 2.09598 2.09495 2.08144 2.10675 2.62950 2.08553 2.09972 2.09794 2.17297 2.09162 1.98736 2.20421 3.03816 3.05320 3.03415 3.01134 3.02486 3.28753 3.08078 3.16510 3.11617 3.06330 3.17543 3.15333 3.20001 3.16519 -2.37899 0.58689 0.86902 -2.51191 1.35477 -2.19482 1.60922 0.04021 -1.56621 -3.11311 -0.00747 -1.57648 3.10028 1.55338 -3.12364 1.59053 -0.01589 -1.56279 -1.55588 -3.12489 1.55188 0.00497 -0.01032 -2.54218 1.50952 -1.02234 -1.54243 2.20889 -0.00846 2.49207 1.50628 -1.52554 0.97499 -0.01080 1.51153 -2.27112 3.02627 0.02527 1.54541 -1.49375 -0.00811 -1.53151 1.52312 0.02683 1.53813 -1.48768 -3.03647 -0.08686 -1.59625 1.41328 -3.12004 0.01253 -1.49621 1.52808 3.07108 -0.00381 1.50602 -1.50743 3.03130 -2.42834 -0.86940 0.75773 2.29645 -0.04432 3.13801 0.11148 -3.00465 0.00454 -3.11171 -0.00175 3.12340 -0.06034 3.05593 2.35336 -0.81355 -0.85684 1.35327 -2.90077 2.92101 -1.15207 0.87708 0.03461 3.13564 -2.48773 0.61330 -1.60786 1.49317 1.10879 -1.00926 -3.11185 -2.63891 1.52622 -0.57636 2.51661 0.39856 -1.70403 3.12348 -1.08406 1.06098 -0.02432 3.09184 0.00799 -3.11698 1.41823 -2.78155 -0.64475 -1.70096 0.38245 2.51925 0.83767 2.96821 -1.21391 -2.31856 -0.18802 1.91305 -2.63622 -0.49726 1.57645 0.54166 2.68062 -1.52885 -2.59906 -0.45958 1.61258 0.56514 2.70463 -1.50640 -2.73508 1.46687 -0.53000 0.80583 -1.27541 3.01091 2.72759 -1.46343 0.53160 -0.80455 1.28762 -3.00053 -0.87627 -2.99760 1.24895 1.14585 -0.97547 -3.01211 -3.06720 1.09465 -0.94198 0.87837 3.01090 -1.23739 -1.16021 0.97233 3.00722 3.04928 -1.10137 0.93352 0.95907 -1.09150 3.12437 3.07447 1.02390 -1.04342 -1.15180 3.08082 1.01350 -0.96078 1.09007 -3.12368 -3.08389 -1.03304 1.03639 1.14282 -3.08952 -1.02008 2.02167 -1.10855 -2.10882 1.04416 -0.04265 3.11032 -3.12991 0.00987 0.00052 3.14029 3.12931 0.00207 -0.00125 -3.12849 0.00076 3.13987 -3.13902 0.00009 0.00070 -3.13133 3.12790 -0.00414 -1.48175 1.67398 -0.00131 3.13822 -3.14041 -0.00088 0.00059 -3.13894 3.13248 -0.00705 -0.01794 3.12525 -3.13977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.006151 0.000603 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.746741e-08 0.1173317 0.0752631 0.0584045 1 -2106.76447302 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.9867, EpsInf= 1.8832) 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. 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 198 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 195 vectors produced by pass 0 Test12= 6.87D-14 1.00D-09 XBig12= 1.08D+03 1.71D+01. AX will form 72 AO Fock derivatives at one time. 195 vectors produced by pass 1 Test12= 6.87D-14 1.00D-09 XBig12= 4.97D+02 3.45D+00. 195 vectors produced by pass 2 Test12= 6.87D-14 1.00D-09 XBig12= 1.23D+01 3.30D-01. 195 vectors produced by pass 3 Test12= 6.87D-14 1.00D-09 XBig12= 1.12D-01 3.98D-02. 195 vectors produced by pass 4 Test12= 6.87D-14 1.00D-09 XBig12= 4.56D-04 2.23D-03. 183 vectors produced by pass 5 Test12= 6.87D-14 1.00D-09 XBig12= 9.90D-07 1.01D-04. 68 vectors produced by pass 6 Test12= 6.87D-14 1.00D-09 XBig12= 1.32D-09 2.79D-06. 3 vectors produced by pass 7 Test12= 6.87D-14 1.00D-09 XBig12= 1.55D-12 1.10D-07. 1 vectors produced by pass 8 Test12= 6.87D-14 1.00D-09 XBig12= 2.01D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1230 with 198 vectors. Isotropic polarizability for W= 0.000000 495.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT27379.600S 2025-11-18T00:42:02.000 -19.14289 -19.13389 -19.09599 -19.09362 -19.09268 -19.09054 -19.08971 -19.08949 -19.08932 -19.08619 -18.99323 -18.94714 -18.94361 -14.29545 -10.31160 -10.29041 -10.25576 -10.25235 -10.25018 -10.24813 -10.17240 -10.16913 -10.16407 -10.16314 -10.16157 -10.15817 -10.15663 -10.15541 -10.15407 -10.15340 -10.14909 -10.14730 -10.13856 -10.13716 -10.13375 -10.13361 -3.05489 -3.02438 -1.85820 -1.85791 -1.84332 -1.83380 -1.83325 -1.80422 -1.06926 -1.02222 -1.01888 -1.01390 -1.01193 -1.00896 -0.93349 -0.92909 -0.92626 -0.92434 -0.90827 -0.85577 -0.83346 -0.81049 -0.79236 -0.78729 -0.74608 -0.73656 -0.71491 -0.69189 -0.68908 -0.68702 -0.68628 -0.68506 -0.61206 -0.59375 -0.57541 -0.55105 -0.53687 -0.51551 -0.50335 -0.49951 -0.49603 -0.48776 -0.48569 -0.48506 -0.46172 -0.44648 -0.44254 -0.43751 -0.43647 -0.43231 -0.42159 -0.41901 -0.41853 -0.41694 -0.41461 -0.41294 -0.41075 -0.40849 -0.40811 -0.40672 -0.40511 -0.40078 -0.39876 -0.39588 -0.38588 -0.38478 -0.37358 -0.37245 -0.36939 -0.36070 -0.35886 -0.35557 -0.35436 -0.34715 -0.34324 -0.33949 -0.33288 -0.33106 -0.32729 -0.31915 -0.31709 -0.30882 -0.30102 -0.29922 -0.29299 -0.29009 -0.28791 -0.28167 -0.28115 -0.27939 -0.27848 -0.27385 -0.25452 -0.25144 -0.24881 -0.24751 -0.24707 -0.24596 -0.24424 -0.23425 -0.23314 -0.22970 -0.22532 -0.22324 -0.21542 -0.20384 -0.18744 -0.18093 -0.17478 -0.14434 -0.14156 -0.13922 -0.12918 -0.12034 -0.11202 -0.11046 -0.07550 -0.04209 0.01585 0.02310 0.02530 0.02590 0.03610 0.04445 0.05828 0.06480 0.06728 0.07212 0.07516 0.07980 0.08286 0.09319 0.09922 0.10551 0.12091 0.12728 0.13914 0.14210 0.15248 0.16260 0.17087 0.17286 0.17718 0.18195 0.18549 0.18734 0.19493 0.19792 0.20133 0.20268 0.20412 0.20889 0.21237 0.21521 0.21685 0.21849 0.22000 0.22287 0.22730 0.22980 0.23153 0.23245 0.23513 0.24099 0.24333 0.25313 0.26152 0.26467 0.26725 0.27361 0.27537 0.27866 0.28433 0.29699 0.30455 0.30578 0.31133 0.32219 0.32426 0.33863 0.34372 0.34794 0.35855 0.36736 0.37126 0.38192 0.38685 0.39002 0.40056 0.40615 0.40959 0.43921 0.44424 0.45676 0.47193 0.47366 0.48496 0.49035 0.49528 0.50606 0.51362 0.51753 0.53409 0.54213 0.54854 0.55519 0.55639 0.56362 0.56854 0.57505 0.57803 0.57861 0.59090 0.59185 0.59368 0.60092 0.60170 0.60366 0.60758 0.61219 0.61716 0.61847 0.62264 0.62939 0.63098 0.63371 0.63644 0.64262 0.64705 0.64789 0.65177 0.65592 0.65866 0.66408 0.66633 0.67059 0.67601 0.68158 0.68732 0.69654 0.69888 0.70361 0.70618 0.71629 0.71823 0.72208 0.72569 0.72819 0.73427 0.74614 0.75049 0.75454 0.77267 0.77715 0.78606 0.78910 0.79713 0.80258 0.80829 0.81843 0.82067 0.83082 0.83543 0.84352 0.85406 0.86015 0.86657 0.86993 0.87232 0.87805 0.88140 0.88540 0.89023 0.89544 0.89802 0.90348 0.90742 0.90898 0.91011 0.91303 0.91522 0.91729 0.92561 0.93479 0.93957 0.94610 0.94847 0.95045 0.95474 0.95940 0.96353 0.96859 0.97284 0.97353 0.97696 0.98478 0.99130 0.99749 1.00118 1.00260 1.00734 1.01410 1.01762 1.02467 1.03435 1.03714 1.04615 1.05512 1.05833 1.06697 1.06886 1.07780 1.08644 1.09250 1.10611 1.11047 1.11427 1.12068 1.12322 1.13327 1.14051 1.14524 1.15554 1.15764 1.15838 1.16499 1.16975 1.18379 1.18524 1.18709 1.19030 1.20564 1.20905 1.21268 1.21900 1.22653 1.24194 1.24371 1.25507 1.25996 1.26717 1.27948 1.28176 1.29305 1.30497 1.31145 1.31941 1.33164 1.34655 1.35054 1.36122 1.37692 1.38084 1.38357 1.39225 1.40416 1.41009 1.41895 1.42618 1.43718 1.45275 1.45967 1.46097 1.46296 1.46856 1.48244 1.48602 1.48911 1.49338 1.49795 1.50634 1.51285 1.52095 1.52803 1.53916 1.54503 1.54899 1.55572 1.57410 1.59299 1.59970 1.60860 1.61925 1.62631 1.64666 1.64929 1.65885 1.66407 1.68773 1.69147 1.71293 1.72294 1.72771 1.73051 1.73514 1.74285 1.74820 1.75263 1.76492 1.78146 1.78515 1.79350 1.80053 1.81508 1.81823 1.82783 1.83094 1.83451 1.83707 1.83824 1.84080 1.84866 1.85116 1.85749 1.86473 1.86932 1.88406 1.88971 1.89486 1.90010 1.90254 1.91040 1.91822 1.92590 1.92889 1.93262 1.93567 1.94190 1.94762 1.96240 1.96404 1.96988 1.97491 1.97686 1.98062 1.98439 1.98663 1.99138 1.99441 1.99660 2.00163 2.00593 2.01036 2.01511 2.01823 2.02772 2.03122 2.03921 2.04154 2.05132 2.06404 2.06801 2.07274 2.08170 2.08691 2.09421 2.09770 2.11796 2.12609 2.13039 2.13955 2.14117 2.14563 2.15136 2.16385 2.16954 2.17804 2.18349 2.18687 2.19746 2.20137 2.20936 2.21403 2.22016 2.22854 2.23296 2.24049 2.24215 2.24545 2.25186 2.25560 2.25808 2.26535 2.26630 2.28321 2.29337 2.30150 2.31079 2.31865 2.32617 2.33739 2.33886 2.34314 2.35177 2.36267 2.37178 2.38131 2.38982 2.41408 2.42046 2.45517 2.47318 2.47715 2.48172 2.48860 2.49383 2.50402 2.50742 2.51550 2.52126 2.52324 2.53263 2.53766 2.56938 2.59150 2.60066 2.62722 2.65935 2.68016 2.69344 2.72288 2.72996 2.73084 2.73734 2.73852 2.74273 2.75087 2.75652 2.76144 2.76897 2.78674 2.79266 2.79831 2.84430 2.84962 2.85255 2.85556 2.86566 2.87415 2.89005 2.90089 2.96272 2.98243 2.98601 3.01140 3.01419 3.01879 3.02223 3.02934 3.03317 3.03536 3.04428 3.06293 3.07185 3.10652 3.11954 3.14950 3.15048 3.15686 3.17367 3.19020 3.20888 3.27050 3.44168 6.56522 8.42316 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 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 O C O O 0.613801 -0.518735 0.376401 -0.383539 0.299563 0.428574 -0.484200 -0.480424 -0.477944 -0.493600 -0.523997 -0.525229 -0.520451 -0.515848 0.648060 0.651913 0.648782 0.650709 -0.546232 0.177933 0.164597 0.184591 -0.549069 0.164965 0.177256 0.182630 -0.544725 0.166637 0.175180 0.181898 -0.547287 0.181500 0.166611 0.180120 -0.609317 0.409254 -0.314843 -0.345820 -0.309090 0.177458 0.189271 -0.308610 0.189792 0.181492 -0.174809 0.143874 0.231937 0.146284 0.207983 0.124122 0.160386 -0.219874 -0.219801 -0.152533 0.133623 -0.175886 0.196997 -0.155514 0.139567 0.177384 0.146203 -0.576602 0.588453 -0.623635 -0.668184 -2.00000 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 62 63 64 65 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 O C O O 0.613801 -0.518735 -0.383539 0.299563 0.428574 -0.484200 -0.480424 -0.477944 -0.493600 -0.523997 -0.525229 -0.520451 -0.515848 0.648060 0.651913 0.648782 0.650709 -0.019111 -0.024218 -0.021010 -0.019056 -0.232916 0.409254 0.051886 0.025464 0.066721 0.045656 -0.050687 0.160386 -0.086251 -0.022804 -0.012966 0.001498 -0.009311 -0.576602 0.588453 -0.623635 -0.668184 -2.00000 608.926 73.231 515.553 2.105 8.358 360.982 791.302 187.423 675.518 20.207 34.521 430.326 -669.6448 -7.8973 0.0006 0.0008 0.0009 9.5169 20.4161 29.8913 37.0438 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -669.6448 28.6682 35.5777 39.9569 51.0584 53.9763 60.8846 63.1438 69.2713 71.7992 75.5596 77.2344 77.7126 85.1035 92.2699 95.5926 101.7699 102.4870 109.1439 113.5300 122.2757 127.8453 130.4652 136.9758 142.7925 146.1109 157.2959 158.6483 164.6639 171.0894 200.3402 205.2235 208.2690 222.6411 226.0736 232.9766 233.9211 239.5847 246.7611 256.0243 271.1298 279.7339 282.7090 285.4722 291.6605 299.0034 301.8499 306.6046 315.3481 337.8896 339.1959 348.6917 366.1321 429.0404 431.0826 475.0878 485.7082 512.1069 552.6965 557.2505 561.2705 573.6862 573.8811 581.3140 611.6264 614.0558 620.8977 627.0461 629.8501 636.8202 670.1555 671.0521 688.0400 693.4105 695.6207 705.4902 708.9086 717.7976 726.8664 750.9314 779.1468 782.7538 795.9467 831.5395 852.8297 879.3717 891.7334 932.4200 935.8517 947.2439 947.9571 955.5749 959.5800 974.6257 987.4983 990.6086 1006.8823 1018.3496 1026.9029 1036.9198 1051.8632 1052.4272 1053.4744 1053.6661 1062.9468 1067.4713 1069.8266 1074.2247 1077.8660 1079.7713 1083.6888 1098.5337 1117.8117 1143.5297 1147.2700 1196.0837 1214.8779 1226.5487 1230.1203 1240.4127 1288.2665 1301.8922 1316.2318 1337.3070 1337.7480 1353.8702 1374.4940 1377.6005 1384.0805 1391.5524 1392.9671 1394.7273 1400.0925 1414.9387 1431.5187 1442.7282 1443.0946 1444.8901 1451.7504 1462.6037 1470.6533 1483.1319 1486.4151 1488.2094 1491.6942 1493.9926 1497.3294 1500.0363 1501.7746 1502.1105 1504.1742 1523.5125 1535.5906 1550.6924 1592.7664 1593.8384 1616.9794 1639.9810 1646.9098 1662.5080 1675.4417 1963.3891 2993.0949 3005.4109 3011.7403 3055.9874 3056.3918 3057.9247 3061.7307 3062.6193 3065.5241 3103.4289 3113.0093 3120.0897 3123.0369 3123.8152 3124.6979 3127.9796 3131.0262 3155.8597 3156.3311 3157.7864 3164.5572 3170.4305 3185.9874 3195.9688 3208.6850 3253.5625 3548.7427 10.2298 5.9106 5.5360 6.8323 4.3133 4.5778 2.4583 1.4401 5.8021 3.8325 6.3757 1.2641 3.2952 4.9203 5.2833 1.2478 2.8665 4.7789 1.5616 4.4188 5.1116 7.8413 5.3182 6.0577 4.6827 6.0547 11.1611 7.8478 4.2145 7.0963 9.4089 3.0662 11.3227 7.0006 7.6214 7.0513 7.3332 5.8485 9.5965 6.7240 3.5691 7.4784 8.4882 6.8952 5.6081 4.9761 4.5085 8.3230 2.8053 10.4832 9.9908 12.7216 3.1873 3.4872 3.1078 3.2113 2.4451 3.8661 3.3143 4.4055 4.5448 4.7746 4.0060 4.9626 2.9109 5.0995 3.0481 3.1694 3.1936 5.1990 3.6573 14.0178 7.8146 7.7343 3.3053 13.1665 7.3549 7.0828 2.0191 2.0951 1.6496 1.6486 2.4306 12.6337 2.1451 1.2430 2.8724 1.3487 1.4405 6.6207 6.7280 6.8897 7.0774 2.0569 1.3310 2.3986 15.0729 5.1076 1.3369 2.0231 1.4726 1.4687 1.4712 1.4702 2.1826 1.7581 1.7265 1.7073 1.7119 2.1169 1.5450 1.7087 1.7463 1.8033 2.6067 1.1106 1.7553 1.7241 1.4631 1.4009 1.6413 1.6084 2.3541 1.5135 7.1384 1.4592 2.4128 1.6387 1.2830 1.5421 1.5518 1.5960 1.4324 1.3711 1.4656 3.4190 3.3694 3.3340 4.0796 1.7322 1.1069 1.0992 1.1251 1.0965 1.1467 1.4774 1.1143 1.0606 1.0935 1.7229 1.2030 1.0876 1.1095 2.0424 6.5148 6.6464 7.4157 5.2068 12.0564 5.1863 9.0077 10.7488 1.0706 1.0705 1.0834 1.0388 1.0412 1.0370 1.0381 1.0626 1.0626 1.0918 1.0914 1.1025 1.1020 1.0997 1.0971 1.0944 1.0984 1.1051 1.1060 1.1057 1.1054 1.0870 1.0889 1.0923 1.0969 1.0908 1.0757 2.7027 0.0029 0.0041 0.0064 0.0066 0.0079 0.0054 0.0034 0.0164 0.0116 0.0214 0.0044 0.0117 0.0210 0.0265 0.0067 0.0175 0.0296 0.0110 0.0336 0.0450 0.0755 0.0533 0.0670 0.0563 0.0762 0.1627 0.1164 0.0673 0.1224 0.2225 0.0761 0.2894 0.2045 0.2295 0.2255 0.2364 0.1978 0.3443 0.2597 0.1546 0.3448 0.3997 0.3311 0.2811 0.2621 0.2420 0.4610 0.1644 0.7052 0.6773 0.9113 0.2517 0.3782 0.3403 0.4270 0.3399 0.5974 0.5965 0.8060 0.8435 0.9258 0.7773 0.9881 0.6416 1.1329 0.6923 0.7342 0.7465 1.2422 0.9677 3.7191 2.1796 2.1911 0.9423 3.8610 2.1778 2.1501 0.6285 0.6961 0.5900 0.5951 0.9073 5.1469 0.9192 0.5663 1.3457 0.6909 0.7433 3.5001 3.5621 3.7066 3.8396 1.1511 0.7647 1.3868 9.0034 3.1207 0.8306 1.2816 0.9599 0.9584 0.9620 0.9617 1.4529 1.1803 1.1642 1.1608 1.1718 1.4542 1.0690 1.2149 1.2856 1.3893 2.0215 0.9362 1.5264 1.5282 1.3044 1.2700 1.6049 1.6062 2.4029 1.5948 7.5266 1.5759 2.6857 1.8323 1.4481 1.7594 1.7740 1.8292 1.6543 1.6173 1.7696 4.1930 4.1342 4.1009 5.0658 2.1833 1.4106 1.4246 1.4647 1.4308 1.5034 1.9428 1.4720 1.4061 1.4530 2.2904 1.6037 1.4874 1.5415 2.8936 9.7376 9.9477 11.4238 8.2508 19.2667 8.4457 14.8978 24.4131 5.6509 5.6967 5.7901 5.7158 5.7307 5.7132 5.7334 5.8724 5.8832 6.1957 6.2318 6.3238 6.3325 6.3228 6.3110 6.3088 6.3445 6.4844 6.4918 6.4960 6.5223 6.4377 6.5124 6.5732 6.6541 6.8033 7.9814 74.2069 2.0675 2.4761 4.7519 1.6180 3.1920 1.2291 2.3009 3.6087 3.8046 4.9084 3.3226 4.7681 12.8853 5.4800 3.4954 1.8214 2.4863 0.3602 1.0891 1.1877 26.0878 1.1757 24.6982 0.5041 14.8145 11.2961 18.3360 4.3023 2.2256 4.4356 125.0667 0.2374 6.0748 2.0284 4.5591 0.2758 1.3561 7.8804 2.1636 133.6890 4.6357 4.0677 6.3822 1.6329 5.2764 2.9838 20.5640 46.8708 96.8854 117.9810 110.8344 29.7380 43.5888 4.4048 58.2448 23.8682 59.2784 5.6941 0.4697 0.0651 0.4224 93.8860 5.7610 3.1201 31.4892 7.4966 23.7869 3.9609 0.7335 32.5778 21.3954 110.1452 85.2209 164.3245 45.4115 5.8652 3.8899 35.0668 42.7309 9.2895 47.3380 16.2341 22.9911 23.9850 2.6044 15.4721 6.4037 9.7175 5.4451 5.5592 0.0507 0.9145 7.9775 0.0519 7.9774 77.3257 1.3050 2.2029 3.9656 1.5523 1.5479 2.9529 11.9596 6.4089 15.1229 8.5804 12.8995 18.6477 71.5179 7.5606 127.9695 56.1521 14.7343 72.2098 0.4525 43.9658 17.7301 17.3069 95.7226 40.3426 16.4366 26.2882 114.3070 1129.5554 65.9354 0.6250 26.7371 5.5613 73.1891 143.1952 86.2135 14.4368 3.2560 41.2695 40.5297 539.0978 512.4604 62.5695 135.9203 26.2600 27.3240 15.4524 43.8007 61.8763 62.8359 14.7793 11.6957 18.4728 16.1985 14.7753 10.5977 4.9707 22.4790 38.2901 27.3243 1.5129 3.6665 653.3165 2.1230 759.9297 974.5069 13.3103 34.5686 101.4629 15.4271 12.8789 15.6359 4.8089 52.7774 50.3885 23.6174 17.4735 8.4420 6.8107 15.6666 16.1973 23.2489 13.6876 18.3442 21.8790 19.3070 14.9966 14.3553 16.3131 40.5745 28.5546 8.3992 27.4508 0.54 0.10 -0.13 -0.27 0.18 0.14 -0.28 0.30 -0.15 -0.04 -0.03 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 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