Gaussian 16 GINC-EXP-8-16 MORROWE NMR incorrect structure lowlevel theory ES64L-G16RevC.01 6-May-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RB3LYP GenECP FOpt # opt=calcfc freq rb3lyp/genecp scrf=(smd,solvent=ethylethanoate)em=gd3 632.0364000000002 0 1 AuxInfo=1/0/N:1;15;16;17;18;19;23;27;31;36;37;38;39;42;45;51;52;53;54;56;58;35;2;4;7;8;9;10;11;12;13;14;5;6;3;20;21;22;24;25;26;28;29;30;32;33;34;40;41;43;44;46;47;48;49;50;55;57;59;60;61/rA:61nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4407,1.9482,-2.8776;-2.1248,3.979,.2541;-1.1183,1.2532,-1.9092;1.0699,2.5678,-3.6632;1.1701,.1827,-.4545;2.6278,-.9407,1.1086;.9594,-1.8619,1.8992;2.3578,.6759,2.3784;4.2193,.0355,.1956;2.8034,-2.4727,-.2815;.9931,1.7326,.9058;-.4367,-.7873,.4661;2.8419,1.0609,-1.2854;1.4324,-1.4084,-1.7449;3.9908,.7953,-.7966;2.1889,-2.3721,-1.391;-.1909,-1.5885,1.4311;1.6254,1.6483,2.0091;2.4174,-3.4642,-2.4069;2.6216,-4.4161,-1.9113;1.5616,-3.5518,-3.0801;3.2971,-3.1954,-3.0057;-1.3641,-2.194,2.1607;-1.0909,-3.1587,2.5939;-1.6237,-1.5164,2.9848;-2.239,-2.2847,1.5185;1.4855,2.8195,2.9507;.4363,2.9249,3.2479;2.1071,2.6825,3.8376;1.7793,3.7381,2.4323;5.1774,1.4127,-1.4936;5.4299,.7949,-2.3644;4.9285,2.415,-1.8518;6.0414,1.4488,-.8267;-.1115,1.2429,-2.0288;-3.1069,3.2551,.2478;-3.6521,2.6072,1.5106;-3.8826,2.9513,-1.0228;-3.9204,1.1036,1.2964;-4.5866,3.1235,1.7764;-2.9311,2.7719,2.3174;-4.1967,1.4573,-1.1935;-4.8397,3.4906,-.9369;-3.3592,3.3799,-1.8835;-4.828,.8412,.0748;-4.3723,.6707,2.1959;-2.9516,.6071,1.1478;-4.8705,1.3072,-2.0445;-3.2885,.8784,-1.394;-5.7842,1.3534,.256;-5.1147,-.6368,-.1219;-6.368,-1.0709,-.5735;-4.1219,-1.6019,.1147;-6.6277,-2.4281,-.7856;-7.1491,-.3373,-.7618;-4.3735,-2.9574,-.1066;-3.1417,-1.2953,.4711;-5.6276,-3.3764,-.5614;-7.6099,-2.7416,-1.1305;-3.5869,-3.6866,.0717;-5.8241,-4.4319,-.7308; g16 Output=TS1_Conf1_3_LowestE_check_EtAc_IRCFragProduct_redo2.log nprocshared=16 mem=32GB # opt=calcfc freq rb3lyp/genecp scrf=(smd,solvent=ethylethanoate) em=g 1/10=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=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 1/10=4,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=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 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NMR incorrect structure lowlevel theory Add virtual bond connecting atoms H57 and H26 Dist= 3.21D+00. Add virtual bond connecting atoms Rh5 and N35 Dist= 4.33D+00. Add virtual bond connecting atoms H49 and H3 Dist= 4.27D+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 1 1 2 3 3 5 5 5 5 5 5 6 6 6 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 23 23 23 26 27 27 27 31 31 31 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58 4 35 36 35 49 6 11 12 13 14 35 7 8 9 10 17 18 15 16 18 17 15 16 31 19 23 27 20 21 22 24 25 26 57 28 29 30 32 33 34 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 1.1819 1.234 1.2201 1.0139 2.2618 2.4146 2.0697 2.0905 2.0631 2.0653 2.2902 2.0633 2.0733 2.0783 2.0761 1.2716 1.2722 1.2704 1.2722 1.2744 1.2781 1.2765 1.2752 1.5083 1.5089 1.5085 1.5092 1.0924 1.0924 1.0976 1.0923 1.098 1.089 1.7003 1.0956 1.0917 1.0949 1.0971 1.0931 1.092 1.5205 1.5194 1.5423 1.1002 1.0945 1.5362 1.102 1.0947 1.5443 1.0958 1.0988 1.5449 1.0958 1.0955 1.0997 1.5183 1.4011 1.4047 1.3981 1.088 1.3963 1.0871 1.3963 1.0872 1.3983 1.0873 1.0869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 8 9 6 6 6 6 5 5 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 23 18 18 18 28 28 29 15 15 15 32 32 33 1 1 3 2 2 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 39 39 39 42 42 50 3 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 26 54 54 56 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 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 26 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 49 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 57 58 58 58 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 9 10 17 18 15 16 18 17 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 57 28 29 30 29 30 30 32 33 34 33 34 34 3 5 5 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 42 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 53 56 61 61 88.5415 87.8819 88.2553 88.2432 89.5601 90.8718 93.2851 90.8747 95.0137 88.4767 88.8306 89.8984 88.1418 87.4256 87.6691 87.7578 90.4671 89.7401 90.1451 89.2957 119.6315 119.5504 119.0993 118.998 118.4944 118.3949 119.117 118.9568 125.8268 117.6587 116.4885 126.0328 117.1818 116.7362 125.9235 116.0517 117.8546 125.9772 117.7376 116.285 110.7006 110.7589 108.148 110.8649 108.1194 108.1343 110.5999 107.4095 111.8994 107.8476 111.1815 107.6996 137.8478 109.4313 110.8967 109.3149 109.692 107.7419 109.7037 108.5002 110.3395 110.7204 107.9743 108.7348 110.491 121.313 119.1382 118.6391 122.4927 122.2702 115.233 111.2512 107.7727 108.1743 110.0746 111.3277 108.1117 113.0636 106.2808 109.5779 107.8788 113.0321 106.5582 112.1973 110.0508 107.8136 109.8671 109.5435 107.2218 112.3472 110.1944 111.3891 109.3697 106.1633 107.1701 109.9646 107.5491 112.2625 107.7497 111.0402 108.0903 138.5566 120.816 120.9011 118.2673 121.0572 119.282 119.6608 120.8614 119.9136 119.2246 120.1249 119.7264 120.1481 120.2691 119.6493 120.0809 121.101 119.4134 120.3312 120.2535 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 4 35 6 11 12 7 8 4 35 6 11 12 7 8 1 3 5 5 5 6 6 1 3 5 5 5 6 6 35 49 35 14 13 9 10 35 49 35 14 13 9 10 9 2 11 6 6 5 5 9 2 11 6 6 5 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.5562 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.5948 181.8266 176.7847 176.1372 175.8109 175.1834 181.8196 191.7554 177.1109 180.5543 179.4695 180.8016 179.6361 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 1 5 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 35 6 11 14 35 6 11 14 35 6 12 13 35 11 11 12 12 13 13 14 14 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 17 24 25 23 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 38 45 48 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 51 56 52 52 59 59 53 53 60 60 35 35 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 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 23 23 23 26 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 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 49 49 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 35 35 35 35 35 35 35 35 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 17 17 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 26 26 26 57 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 49 49 49 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 57 57 58 58 58 58 58 58 58 58 42 42 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 18 17 17 17 17 15 15 15 15 16 16 16 16 1 3 1 3 1 3 1 3 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 7 23 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 57 57 57 53 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 3 3 3 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 26 26 56 61 56 61 54 61 54 61 -50.9219 121.2869 90.7197 0.1683 -90.0819 -179.4678 1.1061 -89.4453 -179.6956 90.9186 -178.3634 91.0852 0.835 -88.5509 -89.8346 179.614 89.3637 -0.0221 0.3506 88.2429 -87.8818 -176.7604 -1.0057 -89.5625 87.2037 177.1784 -0.2387 88.2754 -88.5269 -178.4563 -0.5549 -88.4087 87.7457 176.5786 92.2604 -76.9714 -177.8934 12.8748 1.4542 -167.7776 -87.0243 103.7439 -1.634 85.775 -89.3991 -0.7576 -88.8765 86.9026 -1.753 -89.1706 86.0315 0.609 88.7596 -87.0857 1.3495 -173.782 1.3274 -178.4646 2.1752 -175.8942 -1.2957 176.0584 -1.111 178.6838 0.0022 175.055 -1.1583 176.9313 1.2683 -176.0963 96.4561 -145.4395 -22.798 -81.7951 36.3093 158.9508 30.5982 153.9936 -87.6782 -151.7974 -28.402 89.9261 -31.541 85.9106 -156.0907 152.9173 -89.6311 28.3676 -117.9571 3.1848 124.2647 62.2306 -176.6275 -55.5476 -50.6163 -174.8416 67.2091 -166.2422 -131.8464 107.3964 -9.2716 48.8778 -71.8794 171.4526 133.2456 -108.5923 6.178 -47.4768 70.6853 -174.5444 -53.7087 -176.3683 66.9956 65.6858 -56.9738 -173.6099 -174.4467 62.8937 -53.7424 49.9888 172.2167 -68.9751 -67.2378 54.9901 173.7983 175.2118 -62.5603 56.2479 56.9331 -60.136 -178.9104 179.6966 62.6275 -56.1469 -62.7663 -179.8354 61.3902 -54.6375 62.3063 -179.4998 -177.3318 -60.3879 57.8059 67.3469 -175.7092 -57.5154 -10.7762 -133.3692 109.8248 143.5398 -37.9225 -92.9032 85.6344 25.0843 -156.378 178.5149 -1.4343 -0.0604 179.9904 -177.9712 1.7822 0.6029 -179.6437 -0.6684 179.6231 179.2806 -0.4279 -0.4202 179.2745 179.8247 -0.4806 146.8278 -33.4148 0.8516 -179.6423 -179.4411 0.065 -0.3146 -179.8211 179.992 0.4855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 60 out of a maximum of 366 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00019 0.00037 0.00059 0.00095 0.00136 0.00153 0.00228 0.00286 0.00387 0.00418 0.00546 0.00602 0.00697 0.00705 0.00780 0.00928 0.00978 0.01148 0.01241 0.01285 0.01363 0.01495 0.01670 0.01691 0.01748 0.01786 0.01936 0.02282 0.02293 0.02507 0.02531 0.02637 0.02753 0.02880 0.03016 0.03276 0.03397 0.03451 0.03511 0.03600 0.03668 0.03782 0.03912 0.04045 0.04094 0.04207 0.04277 0.04392 0.04476 0.04638 0.04823 0.04889 0.05087 0.05145 0.05464 0.05565 0.05574 0.05603 0.05713 0.05763 0.05805 0.05868 0.05901 0.05940 0.06189 0.06937 0.06954 0.07179 0.07300 0.07486 0.07838 0.08016 0.08080 0.08364 0.08665 0.08802 0.09061 0.09430 0.09594 0.09747 0.10794 0.11154 0.11320 0.11782 0.11881 0.11917 0.12026 0.12469 0.12575 0.12758 0.12782 0.12802 0.12836 0.12868 0.13164 0.13310 0.14055 0.14065 0.14282 0.14332 0.14363 0.14463 0.15882 0.16935 0.17759 0.18035 0.19307 0.19346 0.19373 0.19808 0.20153 0.20636 0.20937 0.21048 0.21155 0.21240 0.21436 0.21856 0.22239 0.22560 0.24167 0.24855 0.25448 0.27060 0.28139 0.28651 0.29211 0.30219 0.30621 0.30669 0.31363 0.31705 0.32191 0.32626 0.32955 0.33049 0.33317 0.33756 0.33881 0.33983 0.33999 0.34023 0.34251 0.34277 0.34681 0.34938 0.35004 0.35135 0.35291 0.35317 0.35339 0.35420 0.35646 0.35827 0.35963 0.36043 0.36189 0.36478 0.39641 0.41873 0.46145 0.46826 0.47037 0.49968 0.50580 0.50750 0.50953 0.53195 0.56616 0.57558 0.61057 0.61628 0.63198 0.83917 0.84813 1.26647 -2.66693269e-09 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 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 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 2.20314 2.32639 2.30765 1.91986 4.19405 4.56130 3.91032 3.92141 3.89921 3.91379 4.35163 3.91213 3.90972 3.92578 3.91874 2.40228 2.40387 2.40285 2.40387 2.40826 2.41399 2.41106 2.40931 2.85050 2.85183 2.85006 2.85217 2.06445 2.06475 2.07344 2.06245 2.06605 2.07123 5.97332 2.07092 2.06276 2.06784 2.07350 2.06444 2.06456 2.86713 2.87362 2.91223 2.08093 2.06167 2.91033 2.08047 2.06880 2.91418 2.07276 2.06944 2.91927 2.07161 2.07425 2.07848 2.86998 2.64994 2.65424 2.64038 2.05625 2.64022 2.05340 2.63944 2.05462 2.64110 2.05427 2.05404 1.52922 1.53623 1.54533 1.54026 1.56963 1.57066 1.65054 1.57001 1.60681 1.56856 1.59472 1.56316 1.53581 1.54213 1.52618 1.53154 1.56446 1.57085 1.56935 1.57312 2.08146 2.07129 2.08295 2.08114 2.08381 2.07418 2.07323 2.07306 2.19707 2.04787 2.03788 2.19867 2.04521 2.03895 2.19702 2.05123 2.03485 2.19826 2.05199 2.03287 1.92941 1.92994 1.89398 1.92817 1.89101 1.89012 1.93379 1.91702 1.90178 1.92549 1.90768 1.87701 1.38771 1.90246 1.93520 1.91512 1.90838 1.88096 1.92081 1.89416 1.92935 1.92805 1.89109 1.89113 1.92893 2.11655 2.08365 2.04499 2.14139 2.12877 2.01266 1.95623 1.86808 1.89559 1.90553 1.93935 1.89689 1.96953 1.86031 1.90197 1.89637 1.95355 1.87757 1.94755 1.90997 1.89723 1.91763 1.93034 1.85885 1.95825 1.91225 1.91595 1.91958 1.89814 1.85688 1.92021 1.87681 1.98188 1.87068 1.92881 1.88097 2.59713 2.09856 2.12024 2.06359 2.11483 2.08121 2.08714 2.10711 2.09736 2.07856 2.09554 2.09027 2.09737 2.10199 2.08634 2.09485 1.85202 2.08330 2.10028 2.09960 3.03987 2.20911 3.17976 3.06948 3.08156 3.06199 3.07367 3.12491 3.31815 3.14010 3.14213 3.14040 3.13608 3.14551 -1.21163 1.49254 1.56496 -0.00050 -1.57113 3.13718 -0.00611 -1.57157 3.14099 1.56611 3.13667 1.57122 0.00059 -1.57429 -1.57717 3.14055 1.56993 -0.00495 -0.00524 1.53101 -1.55056 3.13784 0.01133 -1.51791 1.55160 3.11473 0.00190 1.53111 -1.53841 -3.10152 -0.00065 -1.53689 1.54474 3.13948 1.54837 -1.88201 3.12087 -0.30951 -0.02420 2.82861 -1.59258 1.26023 0.00318 1.54551 -1.52834 0.00641 -1.52957 1.53261 -0.00333 -1.54549 1.52807 0.01248 1.54826 -1.51358 0.00528 3.13230 -0.01308 3.11626 0.00612 -3.10536 -0.01748 3.09438 0.01255 -3.11691 -0.01267 -3.13982 -0.00537 3.10626 0.01140 -3.10056 1.55550 -2.65602 -0.51546 -1.55877 0.51290 2.65346 0.50346 2.64441 -1.56804 -2.66509 -0.52415 1.54659 0.15203 2.28375 -1.94746 -3.00277 -0.87104 1.18093 -1.96094 0.14072 2.26620 1.16958 -3.01196 -0.88647 -1.33016 2.83752 0.74697 -1.75483 -2.33093 1.86352 -0.18154 0.83919 -1.24954 2.98858 2.35782 -1.84518 0.17636 -0.81207 1.26812 -2.99354 -0.93164 -3.05778 1.20181 1.13505 -0.99109 -3.01469 -3.05615 1.10089 -0.92271 0.87409 3.01147 -1.23860 -1.18508 0.95230 2.98542 3.02723 -1.11858 0.91454 1.00113 -1.03066 -3.11000 3.12284 1.09105 -0.98829 -1.11316 3.13823 1.05889 -0.97217 1.06346 3.10865 -3.10538 -1.06975 0.97543 1.15075 -3.09681 -1.05162 0.69890 -1.44963 2.76656 2.31580 -0.86948 -1.79998 1.29793 0.23885 -2.94643 3.09778 -0.04237 -0.00153 3.14151 -3.09689 0.06375 0.00186 -3.12068 -0.00100 3.13941 3.13914 -0.00364 0.00032 -3.13679 3.12307 -0.01404 2.61076 -0.51210 0.00319 3.14116 -3.13721 0.00076 -0.00286 -3.14083 3.13422 -0.00375 0.00001 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 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00012 0.00012 0.00010 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00007 0.00005 0.00005 -0.00011 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00004 -0.00005 -0.00006 -0.00004 -0.00004 -0.00005 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00025 0.00023 0.00024 0.00011 0.00010 0.00011 0.00009 0.00011 0.00009 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00010 -0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.20314 2.32639 2.30765 1.91987 4.19381 4.56129 3.91032 3.92141 3.89922 3.91379 4.35172 3.91214 3.90971 3.92577 3.91873 2.40228 2.40387 2.40285 2.40387 2.40826 2.41398 2.41106 2.40931 2.85050 2.85183 2.85005 2.85217 2.06445 2.06475 2.07344 2.06245 2.06606 2.07123 5.97327 2.07091 2.06276 2.06785 2.07351 2.06444 2.06456 2.86713 2.87362 2.91223 2.08093 2.06168 2.91034 2.08047 2.06880 2.91418 2.07276 2.06943 2.91928 2.07161 2.07424 2.07848 2.86999 2.64994 2.65424 2.64038 2.05625 2.64022 2.05339 2.63944 2.05462 2.64110 2.05427 2.05404 1.52921 1.53622 1.54533 1.54026 1.56963 1.57065 1.65060 1.57001 1.60682 1.56858 1.59472 1.56311 1.53583 1.54214 1.52618 1.53154 1.56448 1.57083 1.56933 1.57314 2.08143 2.07127 2.08296 2.08114 2.08382 2.07419 2.07322 2.07305 2.19707 2.04786 2.03789 2.19866 2.04520 2.03896 2.19703 2.05124 2.03483 2.19826 2.05199 2.03287 1.92940 1.92995 1.89399 1.92817 1.89099 1.89014 1.93380 1.91701 1.90178 1.92549 1.90769 1.87700 1.38772 1.90247 1.93519 1.91512 1.90837 1.88095 1.92081 1.89415 1.92936 1.92804 1.89110 1.89111 1.92893 2.11650 2.08364 2.04493 2.14139 2.12878 2.01265 1.95621 1.86809 1.89560 1.90553 1.93934 1.89689 1.96954 1.86030 1.90198 1.89636 1.95355 1.87756 1.94755 1.90997 1.89722 1.91764 1.93035 1.85885 1.95827 1.91225 1.91595 1.91957 1.89814 1.85687 1.92021 1.87681 1.98188 1.87067 1.92882 1.88097 2.59719 2.09854 2.12026 2.06359 2.11483 2.08121 2.08714 2.10711 2.09737 2.07855 2.09554 2.09027 2.09737 2.10199 2.08634 2.09485 1.85198 2.08330 2.10028 2.09960 3.03991 2.20872 3.17981 3.06947 3.08155 3.06201 3.07369 3.12485 3.31813 3.14011 3.14213 3.14042 3.13608 3.14550 -1.21189 1.49239 1.56493 -0.00055 -1.57115 3.13714 -0.00614 -1.57161 3.14097 1.56607 3.13663 1.57116 0.00055 -1.57434 -1.57720 3.14051 1.56991 -0.00499 -0.00518 1.53106 -1.55049 3.13790 0.01138 -1.51785 1.55165 3.11473 0.00194 1.53114 -1.53837 -3.10143 -0.00060 -1.53683 1.54479 3.13953 1.54847 -1.88231 3.12097 -0.30981 -0.02409 2.82831 -1.59249 1.25992 0.00319 1.54553 -1.52833 0.00646 -1.52954 1.53266 -0.00327 -1.54545 1.52813 0.01251 1.54831 -1.51354 0.00531 3.13234 -0.01308 3.11626 0.00608 -3.10538 -0.01749 3.09438 0.01250 -3.11696 -0.01273 -3.13989 -0.00538 3.10624 0.01136 -3.10060 1.55512 -2.65638 -0.51581 -1.55914 0.51255 2.65313 0.50380 2.64475 -1.56768 -2.66474 -0.52380 1.54696 0.15214 2.28386 -1.94736 -3.00265 -0.87092 1.18104 -1.96091 0.14075 2.26623 1.16961 -3.01192 -0.88644 -1.33009 2.83757 0.74701 -1.75494 -2.33090 1.86355 -0.18152 0.83922 -1.24951 2.98861 2.35785 -1.84516 0.17637 -0.81205 1.26813 -2.99353 -0.93169 -3.05784 1.20175 1.13499 -0.99116 -3.01475 -3.05620 1.10083 -0.92276 0.87404 3.01141 -1.23866 -1.18512 0.95225 2.98536 3.02719 -1.11862 0.91449 1.00114 -1.03064 -3.10998 3.12286 1.09107 -0.98827 -1.11313 3.13826 1.05893 -0.97212 1.06350 3.10869 -3.10534 -1.06971 0.97547 1.15080 -3.09676 -1.05157 0.69914 -1.44939 2.76681 2.31591 -0.86938 -1.79987 1.29802 0.23896 -2.94634 3.09777 -0.04238 -0.00152 3.14152 -3.09688 0.06376 0.00186 -3.12069 -0.00100 3.13941 3.13914 -0.00363 0.00032 -3.13678 3.12308 -0.01403 2.61066 -0.51220 0.00319 3.14116 -3.13721 0.00075 -0.00286 -3.14083 3.13422 -0.00375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001274 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.809112e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 1 1 2 3 3 5 5 5 5 5 5 6 6 6 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 23 23 23 26 27 27 27 31 31 31 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58 4 35 36 35 49 6 11 12 13 14 35 7 8 9 10 17 18 15 16 18 17 15 16 31 19 23 27 20 21 22 24 25 26 57 28 29 30 32 33 34 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 1.1658 1.2311 1.2212 1.0159 2.2194 2.4137 2.0693 2.0751 2.0634 2.0711 2.3028 2.0702 2.0689 2.0774 2.0737 1.2712 1.2721 1.2715 1.2721 1.2744 1.2774 1.2759 1.2749 1.5084 1.5091 1.5082 1.5093 1.0925 1.0926 1.0972 1.0914 1.0933 1.096 3.1609 1.0959 1.0916 1.0943 1.0973 1.0925 1.0925 1.5172 1.5207 1.5411 1.1012 1.091 1.5401 1.1009 1.0948 1.5421 1.0969 1.0951 1.5448 1.0962 1.0976 1.0999 1.5187 1.4023 1.4046 1.3972 1.0881 1.3971 1.0866 1.3967 1.0873 1.3976 1.0871 1.087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 8 9 6 6 6 6 5 5 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 23 18 18 18 28 28 29 15 15 15 32 32 33 1 1 3 2 2 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 39 39 39 42 42 50 3 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 26 54 54 56 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 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 26 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 49 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 57 58 58 58 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 9 10 17 18 15 16 18 17 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 57 28 29 30 29 30 30 32 33 34 33 34 34 3 5 5 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 42 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 53 56 61 61 87.6177 88.0197 88.541 88.2506 89.9331 89.9921 94.5689 89.9548 92.0636 89.872 91.3707 89.5627 87.9956 88.3576 87.4437 87.7509 89.637 90.0028 89.917 90.1333 119.2588 118.6759 119.3445 119.2406 119.3938 118.8416 118.7872 118.7773 125.8829 117.3343 116.7618 125.9743 117.1821 116.8232 125.8802 117.5269 116.5881 125.9512 117.5703 116.475 110.5472 110.5773 108.5173 110.476 108.3468 108.2962 110.7981 109.8372 108.9641 110.3225 109.3021 107.5447 79.5102 109.003 110.8786 109.7283 109.3419 107.7709 110.0541 108.5271 110.5436 110.4689 108.3513 108.3536 110.5193 121.2693 119.3841 117.1692 122.6924 121.9697 115.317 112.0835 107.0333 108.6092 109.1787 111.1165 108.6838 112.8456 106.588 108.9751 108.6537 111.9303 107.5767 111.5865 109.4332 108.7033 109.8723 110.6003 106.5043 112.1997 109.5637 109.7761 109.9837 108.7552 106.3913 110.0201 107.533 113.5532 107.1818 110.5129 107.7716 148.8045 120.2384 121.4808 118.235 121.1708 119.2446 119.5845 120.7286 120.1699 119.0926 120.0658 119.7636 120.1706 120.435 119.5383 120.0261 106.1128 119.3644 120.3372 120.2981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 4 35 6 11 12 7 8 4 35 6 11 12 7 1 3 5 5 5 6 6 1 3 5 5 5 6 35 49 35 14 13 9 10 35 49 35 14 13 9 9 2 11 6 6 5 5 9 2 11 6 6 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.1719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 126.5729 182.1866 175.8683 176.5606 175.4393 176.1085 179.044 190.1159 179.9144 180.0307 179.9318 179.6844 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 1 5 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 35 6 11 14 35 6 11 14 35 6 12 13 35 11 11 12 12 13 13 14 14 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 17 24 25 23 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 38 45 48 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 51 56 52 52 59 59 53 53 60 35 35 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 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 23 23 23 26 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 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 49 49 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 35 35 35 35 35 35 35 35 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 17 17 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 26 26 26 57 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 49 49 49 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 57 57 58 58 58 58 58 58 58 42 42 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 18 17 17 17 17 15 15 15 15 16 16 16 16 1 3 1 3 1 3 1 3 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 7 23 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 57 57 57 53 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 3 3 3 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 26 26 56 61 56 61 54 61 54 -69.4213 85.5164 89.6654 -0.0288 -90.019 179.7469 -0.3501 -90.0442 179.9655 89.7315 179.7182 90.024 0.0338 -90.2003 -90.3653 179.9405 89.9503 -0.2838 -0.3004 87.7203 -88.8404 179.7852 0.6489 -86.9697 88.9001 178.4609 0.109 87.7261 -88.1443 -177.7039 -0.0372 -88.0573 88.507 179.8787 88.7148 -107.8312 178.8126 -17.7334 -1.3868 162.0672 -91.2484 72.2056 0.1822 88.5514 -87.5673 0.3672 -87.638 87.8122 -0.1906 -88.5502 87.5521 0.7148 88.7088 -86.7216 0.3023 179.4676 -0.7493 178.5486 0.3506 -177.9239 -1.0016 177.2951 0.719 -178.5857 -0.726 -179.8982 -0.3079 177.9755 0.6531 -177.649 89.1234 -152.1788 -29.5334 -89.3109 29.3869 152.0322 28.8461 151.5133 -89.8424 -152.6985 -30.0313 88.6131 8.7104 130.8493 -111.5812 -172.0458 -49.907 67.6625 -112.3534 8.0626 129.8437 67.0117 -172.5724 -50.7912 -76.2126 162.578 42.798 -100.5444 -133.5524 106.772 -10.4013 48.082 -71.5936 171.2331 135.0932 -105.7208 10.1044 -46.5282 72.6578 -171.517 -53.3788 -175.1978 68.8586 65.0335 -56.7855 -172.7291 -175.1046 63.0764 -52.8671 50.0818 172.5444 -70.9664 -67.8999 54.5628 171.0519 173.4473 -64.0901 52.399 57.3604 -59.0524 -178.1898 178.9255 62.5126 -56.6247 -63.7796 179.8075 60.6702 -55.7011 60.9318 178.1123 -177.9253 -61.2924 55.8881 65.9331 -177.434 -60.2535 40.0437 -83.0574 158.5124 132.6857 -49.8173 -103.1311 74.3659 13.6849 -168.8181 177.4897 -2.4274 -0.0875 179.9954 -177.4388 3.6525 0.1068 -178.8019 -0.0572 179.8748 179.8596 -0.2084 0.0182 -179.7246 178.9385 -0.8043 149.5855 -29.341 0.1829 179.975 -179.7488 0.0433 -0.164 -179.9562 179.5775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 45 17 F and up 0 1 2 2 2 600.3243032 157.6910176 49.8841995 15.5966895 5.5099296 -0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 59.3442526 83.7426061 18.4530248 12.4194606 8.8172913 2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 53.4309068 65.6671843 16.8369862 11.3042136 8.0312444 4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 64.3993653 43.4625053 19.4020301 4.6879328 3.02795320 24.75265160 142.68442890 32.14068570 0.00000000 0.00000000 0.00000000 0.00000000 6 45 17 F and up 0 1 2 2 2 600.3243032 157.6910176 49.8841995 15.5966895 5.5099296 -0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 59.3442526 83.7426061 18.4530248 12.4194606 8.8172913 2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 53.4309068 65.6671843 16.8369862 11.3042136 8.0312444 4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 64.3993653 43.4625053 19.4020301 4.6879328 3.02795320 24.75265160 142.68442890 32.14068570 0.00000000 0.00000000 0.00000000 0.00000000 7 8 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 7 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 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0.1480104 0.0771137 0.0661686 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111 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. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 186 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 180 vectors produced by pass 0 Test12= 5.60D-14 1.00D-09 XBig12= 1.37D-01 1.35D-01. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 5.60D-14 1.00D-09 XBig12= 8.76D-02 9.55D-02. 180 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 5.58D-03 1.01D-02. 180 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 7.63D-05 1.21D-03. 180 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 3.50D-07 8.85D-05. 153 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 5.44D-10 2.74D-06. 51 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 5.92D-13 7.74D-08. 1 vectors produced by pass 7 Test12= 5.60D-14 1.00D-09 XBig12= 5.56D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 1105 with 186 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 6 8 1 8 45 45 8 8 8 8 8 8 8 8 6 6 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 7 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.009816067 0.009567422 -0.013431756 0.000143865 0.000345543 -0.000033728 -0.003052864 -0.000095183 0.000246325 -0.014687408 -0.014792263 0.019100055 0.000071331 -0.002075246 0.000035131 -0.000682297 0.000400209 -0.002293913 0.000322967 -0.001252176 -0.000548291 0.000471884 -0.000186836 0.000751111 -0.000027133 0.000087467 0.000938737 0.000122841 -0.000050967 0.001201096 0.000836381 -0.001263405 -0.000617211 -0.000160338 -0.002620536 0.000524064 -0.000158978 0.000955917 0.000710858 -0.000153620 -0.001761164 0.000663931 0.000019604 -0.000238880 -0.000457225 0.000772828 0.000930194 -0.000760787 -0.000151989 0.005352714 0.002373462 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Gaussian 16 GINC-EXP-8-16 MORROWE NMR incorrect structure lowlevel theory ES64L-G16RevC.01 RB3LYP GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 632.0364000000002 AuxInfo=1/0/N:1;15;16;17;18;19;23;27;31;36;37;38;39;42;45;51;52;53;54;56;58;35;2;4;7;8;9;10;11;12;13;14;5;6;3;20;21;22;24;25;26;28;29;30;32;33;34;40;41;43;44;46;47;48;49;50;55;57;59;60;61/rA:61nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1472,2.4934,2.1366;1.6228,4.0114,-.0102;1.2619,.8802,2.1068;-.2641,3.5307,2.4746;-1.0038,.1879,.4161;-2.5908,-1.1075,-.8605;-1.1374,-2.57,-1.0462;-1.8707,-.1933,-2.5711;-3.9363,.4532,-.5964;-3.2141,-1.9538,.927;-.3788,1.0232,-1.3709;.354,-1.3609,.1643;-2.4366,1.6609,.6031;-1.7286,-.7277,2.1266;-3.5796,1.478,.0664;-2.667,-1.5835,2.0141;0,-2.3874,-.5086;-.9305,.6563,-2.4596;-3.1988,-2.183,3.2928;-3.6042,-3.1807,3.109;-2.4152,-2.2229,4.0532;-4.0091,-1.5444,3.6664;1.0255,-3.4833,-.6578;.6799,-4.2445,-1.3593;1.9752,-3.0593,-.9949;1.1986,-3.9447,.3212;-.4015,1.2832,-3.7266;.6254,.9389,-3.8932;-1.0187,1.008,-4.5838;-.3753,2.3716,-3.6171;-4.6075,2.5627,.2711;-5.1667,2.3443,1.1896;-4.1217,3.5343,.387;-5.312,2.5839,-.5636;.4777,1.3879,1.7075;2.5494,3.25,-.2404;2.6107,2.387,-1.4868;3.7453,3.1323,.6915;2.9977,.9305,-1.1646;3.3748,2.8269,-2.1465;1.6444,2.4346,-1.991;4.1527,1.6715,.9597;4.5828,3.6458,.1946;3.5289,3.6732,1.6183;4.3021,.8581,-.3451;3.1129,.3682,-2.0993;2.173,.4607,-.6184;5.0923,1.6502,1.5241;3.3994,1.1863,1.5938;5.0935,1.3388,-.9388;4.7488,-.5609,-.0395;6.0822,-.9417,-.2477;3.8643,-1.5075,.503;6.5263,-2.2265,.0755;6.7815,-.2213,-.6672;4.3054,-2.7929,.8275;2.8197,-1.2523,.6592;5.6379,-3.1582,.6173;7.5648,-2.498,-.0973;3.6032,-3.5117,1.2422;5.9786,-4.159,.8699; NMR incorrect structure lowlevel theory Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 1 1 2 3 3 5 5 5 5 5 5 6 6 6 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 23 23 23 26 27 27 27 31 31 31 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58 4 35 36 35 49 6 11 12 13 14 35 7 8 9 10 17 18 15 16 18 17 15 16 31 19 23 27 20 21 22 24 25 26 57 28 29 30 32 33 34 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 1.1658 1.2311 1.2212 1.0159 2.2194 2.4137 2.0693 2.0751 2.0634 2.0711 2.3028 2.0702 2.0689 2.0774 2.0737 1.2712 1.2721 1.2715 1.2721 1.2744 1.2774 1.2759 1.2749 1.5084 1.5091 1.5082 1.5093 1.0925 1.0926 1.0972 1.0914 1.0933 1.096 3.1609 1.0959 1.0916 1.0943 1.0973 1.0925 1.0925 1.5172 1.5207 1.5411 1.1012 1.091 1.5401 1.1009 1.0948 1.5421 1.0969 1.0951 1.5448 1.0962 1.0976 1.0999 1.5187 1.4023 1.4046 1.3972 1.0881 1.3971 1.0866 1.3967 1.0873 1.3976 1.0871 1.087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 8 9 6 6 6 6 5 5 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 23 18 18 18 28 28 29 15 15 15 32 32 33 1 1 3 2 2 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 39 39 39 42 42 50 3 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 26 54 54 56 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 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 26 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 49 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 57 58 58 58 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 9 10 17 18 15 16 18 17 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 57 28 29 30 29 30 30 32 33 34 33 34 34 3 5 5 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 42 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 53 56 61 61 87.6177 88.0197 88.541 88.2506 89.9331 89.9921 94.5689 89.9548 92.0636 89.872 91.3707 89.5627 87.9956 88.3576 87.4437 87.7509 89.637 90.0028 89.917 90.1333 119.2588 118.6759 119.3445 119.2406 119.3938 118.8416 118.7872 118.7773 125.8829 117.3343 116.7618 125.9743 117.1821 116.8232 125.8802 117.5269 116.5881 125.9512 117.5703 116.475 110.5472 110.5773 108.5173 110.476 108.3468 108.2962 110.7981 109.8372 108.9641 110.3225 109.3021 107.5447 79.5102 109.003 110.8786 109.7283 109.3419 107.7709 110.0541 108.5271 110.5436 110.4689 108.3513 108.3536 110.5193 121.2693 119.3841 117.1692 122.6924 121.9697 115.317 112.0835 107.0333 108.6092 109.1787 111.1165 108.6838 112.8456 106.588 108.9751 108.6537 111.9303 107.5767 111.5865 109.4332 108.7033 109.8723 110.6003 106.5043 112.1997 109.5637 109.7761 109.9837 108.7552 106.3913 110.0201 107.533 113.5532 107.1818 110.5129 107.7716 148.8045 120.2384 121.4808 118.235 121.1708 119.2446 119.5845 120.7286 120.1699 119.0926 120.0658 119.7636 120.1706 120.435 119.5383 120.0261 106.1128 119.3644 120.3372 120.2981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 4 35 6 11 12 7 8 4 35 6 11 12 7 8 1 3 5 5 5 6 6 1 3 5 5 5 6 6 35 49 35 14 13 9 10 35 49 35 14 13 9 10 9 2 11 6 6 5 5 9 2 11 6 6 5 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.1719 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 126.5729 182.1866 175.8683 176.5606 175.4393 176.1085 179.044 190.1159 179.9144 180.0307 179.9318 179.6844 180.2243 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 1 5 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 35 6 11 14 35 6 11 14 35 6 12 13 35 11 11 12 12 13 13 14 14 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 17 24 25 23 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 38 45 48 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 51 56 52 52 59 59 53 53 60 60 35 35 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 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 23 23 23 26 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 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 49 49 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 35 35 35 35 35 35 35 35 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 17 17 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 26 26 26 57 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 49 49 49 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 57 57 58 58 58 58 58 58 58 58 42 42 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 18 17 17 17 17 15 15 15 15 16 16 16 16 1 3 1 3 1 3 1 3 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 7 23 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 57 57 57 53 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 3 3 3 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 26 26 56 61 56 61 54 61 54 61 -69.4213 85.5164 89.6654 -0.0288 -90.019 179.7469 -0.3501 -90.0442 179.9655 89.7315 179.7182 90.024 0.0338 -90.2003 -90.3653 179.9405 89.9503 -0.2838 -0.3004 87.7203 -88.8404 179.7852 0.6489 -86.9697 88.9001 178.4609 0.109 87.7261 -88.1443 -177.7039 -0.0372 -88.0573 88.507 179.8787 88.7148 -107.8312 178.8126 -17.7334 -1.3868 162.0672 -91.2484 72.2056 0.1822 88.5514 -87.5673 0.3672 -87.638 87.8122 -0.1906 -88.5502 87.5521 0.7148 88.7088 -86.7216 0.3023 179.4676 -0.7493 178.5486 0.3506 -177.9239 -1.0016 177.2951 0.719 -178.5857 -0.726 -179.8982 -0.3079 177.9755 0.6531 -177.649 89.1234 -152.1788 -29.5334 -89.3109 29.3869 152.0322 28.8461 151.5133 -89.8424 -152.6985 -30.0313 88.6131 8.7104 130.8493 -111.5812 -172.0458 -49.907 67.6625 -112.3534 8.0626 129.8437 67.0117 -172.5724 -50.7912 -76.2126 162.578 42.798 -100.5444 -133.5524 106.772 -10.4013 48.082 -71.5936 171.2331 135.0932 -105.7208 10.1044 -46.5282 72.6578 -171.517 -53.3788 -175.1978 68.8586 65.0335 -56.7855 -172.7291 -175.1046 63.0764 -52.8671 50.0818 172.5444 -70.9664 -67.8999 54.5628 171.0519 173.4473 -64.0901 52.399 57.3604 -59.0524 -178.1898 178.9255 62.5126 -56.6247 -63.7796 179.8075 60.6702 -55.7011 60.9318 178.1123 -177.9253 -61.2924 55.8881 65.9331 -177.434 -60.2535 40.0437 -83.0574 158.5124 132.6857 -49.8173 -103.1311 74.3659 13.6849 -168.8181 177.4897 -2.4274 -0.0875 179.9954 -177.4388 3.6525 0.1068 -178.8019 -0.0572 179.8748 179.8596 -0.2084 0.0182 -179.7246 178.9385 -0.8043 149.5855 -29.341 0.1829 179.975 -179.7488 0.0433 -0.164 -179.9562 179.5775 -0.2147 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00008 0.00024 0.00036 0.00054 0.00061 0.00086 0.00143 0.00169 0.00237 0.00296 0.00359 0.00444 0.00575 0.00600 0.00700 0.00748 0.00767 0.00789 0.01017 0.01215 0.01269 0.01304 0.01436 0.01493 0.01550 0.01698 0.01743 0.01844 0.02203 0.02264 0.02281 0.02387 0.02575 0.02732 0.02825 0.02869 0.03179 0.03347 0.03359 0.03420 0.03487 0.03651 0.03664 0.03761 0.03924 0.04057 0.04119 0.04205 0.04269 0.04330 0.04548 0.04770 0.04809 0.04945 0.05074 0.05210 0.05568 0.05584 0.05595 0.05630 0.05679 0.05807 0.05843 0.05867 0.05871 0.05921 0.06242 0.06702 0.06852 0.07065 0.07316 0.07391 0.07667 0.07812 0.08048 0.08435 0.08558 0.08895 0.09073 0.09402 0.09486 0.10130 0.10612 0.11086 0.11391 0.11619 0.11833 0.11929 0.12194 0.12399 0.12628 0.12724 0.12739 0.12758 0.12805 0.13050 0.13203 0.14001 0.14121 0.14226 0.14247 0.14277 0.14335 0.15684 0.16050 0.16633 0.17049 0.18223 0.18942 0.19307 0.19418 0.19647 0.20383 0.20701 0.20923 0.21028 0.21137 0.21373 0.21567 0.22328 0.22602 0.23363 0.24405 0.24697 0.26750 0.28329 0.28390 0.28798 0.30162 0.30487 0.30574 0.30881 0.31353 0.31773 0.32645 0.32746 0.32853 0.33314 0.33655 0.33938 0.33942 0.33979 0.34146 0.34223 0.34456 0.34731 0.34908 0.34956 0.34988 0.35143 0.35286 0.35309 0.35377 0.35390 0.35639 0.35908 0.35987 0.36077 0.36256 0.40033 0.41826 0.45296 0.46565 0.46983 0.48015 0.48212 0.50422 0.50859 0.51520 0.53629 0.56420 0.60227 0.60525 0.61443 0.83778 0.84048 1.09407 Angle between quadratic step and forces= 83.43 degrees. 1 2 0.00051486 0.00000043 0.00000020 0.00000002 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 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 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 2.20314 2.32639 2.30765 1.91986 4.19405 4.56130 3.91032 3.92141 3.89921 3.91379 4.35163 3.91213 3.90972 3.92578 3.91874 2.40228 2.40387 2.40285 2.40387 2.40826 2.41399 2.41106 2.40931 2.85050 2.85183 2.85006 2.85217 2.06445 2.06475 2.07344 2.06245 2.06605 2.07123 5.97332 2.07092 2.06276 2.06784 2.07350 2.06444 2.06456 2.86713 2.87362 2.91223 2.08093 2.06167 2.91033 2.08047 2.06880 2.91418 2.07276 2.06944 2.91927 2.07161 2.07425 2.07848 2.86998 2.64994 2.65424 2.64038 2.05625 2.64022 2.05340 2.63944 2.05462 2.64110 2.05427 2.05404 1.52922 1.53623 1.54533 1.54026 1.56963 1.57066 1.65054 1.57001 1.60681 1.56856 1.59472 1.56316 1.53581 1.54213 1.52618 1.53154 1.56446 1.57085 1.56935 1.57312 2.08146 2.07129 2.08295 2.08114 2.08381 2.07418 2.07323 2.07306 2.19707 2.04787 2.03788 2.19867 2.04521 2.03895 2.19702 2.05123 2.03485 2.19826 2.05199 2.03287 1.92941 1.92994 1.89398 1.92817 1.89101 1.89012 1.93379 1.91702 1.90178 1.92549 1.90768 1.87701 1.38771 1.90246 1.93520 1.91512 1.90838 1.88096 1.92081 1.89416 1.92935 1.92805 1.89109 1.89113 1.92893 2.11655 2.08365 2.04499 2.14139 2.12877 2.01266 1.95623 1.86808 1.89559 1.90553 1.93935 1.89689 1.96953 1.86031 1.90197 1.89637 1.95355 1.87757 1.94755 1.90997 1.89723 1.91763 1.93034 1.85885 1.95825 1.91225 1.91595 1.91958 1.89814 1.85688 1.92021 1.87681 1.98188 1.87068 1.92881 1.88097 2.59713 2.09856 2.12024 2.06359 2.11483 2.08121 2.08714 2.10711 2.09736 2.07856 2.09554 2.09027 2.09737 2.10199 2.08634 2.09485 1.85202 2.08330 2.10028 2.09960 3.03987 2.20911 3.17976 3.06948 3.08156 3.06199 3.07367 3.12491 3.31815 3.14010 3.14213 3.14040 3.13608 3.14551 -1.21163 1.49254 1.56496 -0.00050 -1.57113 3.13718 -0.00611 -1.57157 3.14099 1.56611 3.13667 1.57122 0.00059 -1.57429 -1.57717 3.14055 1.56993 -0.00495 -0.00524 1.53101 -1.55056 3.13784 0.01133 -1.51791 1.55160 3.11473 0.00190 1.53111 -1.53841 -3.10152 -0.00065 -1.53689 1.54474 3.13948 1.54837 -1.88201 3.12087 -0.30951 -0.02420 2.82861 -1.59258 1.26023 0.00318 1.54551 -1.52834 0.00641 -1.52957 1.53261 -0.00333 -1.54549 1.52807 0.01248 1.54826 -1.51358 0.00528 3.13230 -0.01308 3.11626 0.00612 -3.10536 -0.01748 3.09438 0.01255 -3.11691 -0.01267 -3.13982 -0.00537 3.10626 0.01140 -3.10056 1.55550 -2.65602 -0.51546 -1.55877 0.51290 2.65346 0.50346 2.64441 -1.56804 -2.66509 -0.52415 1.54659 0.15203 2.28375 -1.94746 -3.00277 -0.87104 1.18093 -1.96094 0.14072 2.26620 1.16958 -3.01196 -0.88647 -1.33016 2.83752 0.74697 -1.75483 -2.33093 1.86352 -0.18154 0.83919 -1.24954 2.98858 2.35782 -1.84518 0.17636 -0.81207 1.26812 -2.99354 -0.93164 -3.05778 1.20181 1.13505 -0.99109 -3.01469 -3.05615 1.10089 -0.92271 0.87409 3.01147 -1.23860 -1.18508 0.95230 2.98542 3.02723 -1.11858 0.91454 1.00113 -1.03066 -3.11000 3.12284 1.09105 -0.98829 -1.11316 3.13823 1.05889 -0.97217 1.06346 3.10865 -3.10538 -1.06975 0.97543 1.15075 -3.09681 -1.05162 0.69890 -1.44963 2.76656 2.31580 -0.86948 -1.79998 1.29793 0.23885 -2.94643 3.09778 -0.04237 -0.00153 3.14151 -3.09689 0.06375 0.00186 -3.12068 -0.00100 3.13941 3.13914 -0.00364 0.00032 -3.13679 3.12307 -0.01404 2.61076 -0.51210 0.00319 3.14116 -3.13721 0.00076 -0.00286 -3.14083 3.13422 -0.00375 0.00001 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 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -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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1.55514 -2.65636 -0.51578 -1.55912 0.51257 2.65314 0.50492 2.64587 -1.56647 -2.66364 -0.52268 1.54816 0.15214 2.28386 -1.94738 -3.00264 -0.87092 1.18103 -1.96066 0.14098 2.26648 1.16984 -3.01171 -0.88621 -1.32989 2.83776 0.74721 -1.75489 -2.33072 1.86374 -0.18135 0.83936 -1.24937 2.98873 2.35762 -1.84538 0.17618 -0.81223 1.26795 -2.99367 -0.93169 -3.05783 1.20177 1.13500 -0.99115 -3.01473 -3.05620 1.10084 -0.92274 0.87414 3.01151 -1.23856 -1.18503 0.95234 2.98546 3.02725 -1.11856 0.91456 1.00107 -1.03072 -3.11004 3.12278 1.09100 -0.98833 -1.11322 3.13818 1.05885 -0.97211 1.06352 3.10870 -3.10534 -1.06971 0.97547 1.15079 -3.09677 -1.05159 0.70005 -1.44848 2.76771 2.31589 -0.86939 -1.79987 1.29804 0.23895 -2.94633 3.09779 -0.04236 -0.00152 3.14152 -3.09691 0.06373 0.00185 -3.12069 -0.00100 3.13941 3.13915 -0.00364 0.00032 -3.13678 3.12307 -0.01403 2.61025 -0.51261 0.00318 3.14115 -3.13722 0.00075 -0.00285 -3.14082 3.13423 -0.00374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.003737 0.000515 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.847477e-09 0.1480104 0.0771137 0.0661686 1 -1842.85957299 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111 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. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 186 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 5.60D-14 1.00D-09 XBig12= 3.76D+02 7.53D+00. AX will form 72 AO Fock derivatives at one time. 183 vectors produced by pass 1 Test12= 5.60D-14 1.00D-09 XBig12= 2.72D+02 4.32D+00. 183 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 4.47D+00 2.88D-01. 183 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 2.06D-02 2.31D-02. 183 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 4.97D-05 8.72D-04. 155 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 7.06D-08 2.31D-05. 51 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 8.55D-11 1.03D-06. 3 vectors produced by pass 7 Test12= 5.60D-14 1.00D-09 XBig12= 9.56D-14 3.01D-08. 2 vectors produced by pass 8 Test12= 5.60D-14 1.00D-09 XBig12= 1.02D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 1126 with 186 vectors. Isotropic polarizability for W= 0.000000 398.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT29241.600S Tue May 6 18:42:03 2025 -19.22264 -19.15709 -19.15698 -19.15673 -19.15561 -19.15528 -19.15451 -19.15450 -19.15363 -19.12565 -14.37448 -10.35139 -10.31311 -10.31165 -10.31139 -10.31072 -10.26023 -10.18579 -10.18273 -10.17921 -10.17912 -10.17849 -10.17776 -10.17686 -10.17596 -10.17516 -10.17505 -10.17501 -10.17486 -10.17466 -10.17012 -10.16819 -3.14105 -3.12259 -1.94222 -1.94155 -1.93999 -1.92633 -1.92617 -1.90837 -1.12874 -1.08078 -1.07539 -1.07458 -1.07420 -1.02601 -0.99421 -0.98933 -0.98803 -0.98709 -0.95605 -0.85359 -0.82109 -0.75593 -0.74440 -0.73854 -0.73593 -0.73428 -0.73322 -0.73300 -0.69748 -0.61889 -0.61133 -0.60652 -0.59474 -0.56372 -0.56254 -0.55582 -0.54456 -0.54333 -0.52200 -0.51940 -0.51340 -0.50710 -0.50523 -0.48287 -0.48103 -0.47785 -0.47463 -0.47355 -0.47015 -0.46857 -0.46587 -0.46157 -0.45767 -0.45622 -0.45511 -0.45127 -0.44708 -0.44668 -0.43837 -0.43291 -0.42017 -0.41535 -0.41032 -0.40009 -0.39939 -0.39848 -0.39784 -0.39299 -0.39162 -0.38019 -0.37921 -0.37875 -0.37773 -0.36854 -0.36324 -0.36216 -0.35878 -0.34946 -0.34626 -0.34560 -0.34332 -0.33523 -0.32550 -0.32035 -0.31725 -0.31671 -0.31612 -0.31371 -0.31033 -0.30915 -0.30820 -0.30527 -0.29675 -0.29461 -0.28776 -0.27221 -0.26888 -0.26465 -0.25905 -0.24638 -0.23793 -0.23057 -0.21852 -0.21669 -0.21458 -0.08560 -0.05245 -0.03602 -0.00927 -0.00363 0.00045 0.00285 0.00983 0.01060 0.01678 0.01772 0.02395 0.02448 0.03666 0.03894 0.05004 0.06176 0.06945 0.07919 0.10514 0.10666 0.11476 0.12985 0.13111 0.13875 0.14522 0.15219 0.15415 0.15994 0.16190 0.16422 0.16715 0.16982 0.17171 0.17367 0.17401 0.17635 0.18193 0.18531 0.18665 0.18979 0.19417 0.20079 0.20218 0.21060 0.21331 0.21729 0.21994 0.22376 0.22525 0.23144 0.23854 0.24647 0.25052 0.25414 0.25871 0.26040 0.26528 0.27789 0.27968 0.28232 0.29345 0.30070 0.31573 0.31975 0.32667 0.33753 0.33955 0.34418 0.34916 0.35735 0.36186 0.37861 0.38600 0.38684 0.41994 0.42513 0.43191 0.43353 0.43854 0.45410 0.46860 0.47499 0.48225 0.49867 0.52100 0.53147 0.53489 0.53774 0.53950 0.54755 0.54968 0.55526 0.55853 0.56027 0.56713 0.56745 0.57089 0.57348 0.57573 0.57692 0.58031 0.58236 0.58581 0.59260 0.59333 0.59571 0.60676 0.61171 0.61523 0.61762 0.62016 0.62801 0.62897 0.63356 0.63786 0.64534 0.64690 0.65303 0.66573 0.67102 0.67807 0.68106 0.68282 0.69170 0.69368 0.70063 0.71088 0.71979 0.72687 0.73261 0.74350 0.75030 0.75496 0.76772 0.77730 0.78215 0.79186 0.79483 0.80591 0.81081 0.81522 0.81964 0.82268 0.82755 0.83191 0.83841 0.84064 0.84785 0.85045 0.85366 0.85844 0.86508 0.87281 0.87702 0.87854 0.88507 0.88818 0.89377 0.90098 0.90420 0.90867 0.91442 0.91767 0.91954 0.92553 0.92958 0.93217 0.93585 0.94327 0.95112 0.95207 0.95781 0.96149 0.96555 0.96969 0.98102 0.98290 0.99493 0.99793 0.99961 1.00856 1.01460 1.01518 1.03284 1.03765 1.04759 1.05058 1.06169 1.06315 1.06802 1.07699 1.08315 1.09219 1.10284 1.10884 1.11456 1.12063 1.12937 1.13540 1.14580 1.15236 1.15588 1.16765 1.16894 1.17588 1.18219 1.19659 1.20393 1.20688 1.21233 1.23369 1.24873 1.25303 1.26118 1.27093 1.28375 1.28790 1.29598 1.31403 1.33842 1.35557 1.35751 1.36387 1.36842 1.38591 1.38620 1.39675 1.40285 1.40886 1.41820 1.42305 1.42938 1.43266 1.43944 1.44497 1.45007 1.45524 1.46125 1.46710 1.48696 1.49270 1.49429 1.50482 1.51372 1.52199 1.52480 1.53331 1.54030 1.55518 1.55878 1.56736 1.57330 1.62450 1.65281 1.65581 1.66302 1.66848 1.67913 1.68250 1.69959 1.70051 1.71096 1.73815 1.74356 1.74978 1.75197 1.76070 1.76513 1.77220 1.77368 1.78238 1.78748 1.79335 1.80170 1.80871 1.81338 1.82262 1.83398 1.84024 1.85092 1.85306 1.85937 1.86385 1.87352 1.87949 1.88106 1.88243 1.88424 1.89067 1.91479 1.93058 1.93543 1.94117 1.94394 1.94676 1.94789 1.95487 1.95941 1.96934 1.97028 1.97441 1.97909 1.98452 1.99083 1.99218 2.00261 2.00962 2.01341 2.03815 2.04327 2.04886 2.05647 2.06041 2.06792 2.07450 2.08305 2.08800 2.09871 2.11642 2.12145 2.12371 2.12639 2.14583 2.15098 2.15292 2.15575 2.16159 2.16756 2.18083 2.19074 2.19403 2.20107 2.21505 2.21951 2.22098 2.23056 2.23977 2.24281 2.25737 2.26037 2.27401 2.29991 2.30521 2.31424 2.31477 2.32043 2.32575 2.36525 2.36596 2.39529 2.42299 2.42508 2.42747 2.43610 2.45087 2.45789 2.46071 2.46273 2.46572 2.46931 2.47680 2.48400 2.51389 2.55133 2.59217 2.61485 2.62251 2.64019 2.65380 2.65919 2.66151 2.66824 2.67350 2.68191 2.69192 2.73366 2.74825 2.76140 2.77503 2.78035 2.78290 2.78431 2.78828 2.80280 2.83042 2.90680 2.93896 2.94330 2.94842 2.95269 2.95499 2.96124 2.96719 2.96953 2.97879 2.98172 3.00991 3.02971 3.03233 3.07265 3.07639 3.08241 3.08775 3.08910 3.27362 3.41582 6.52523 8.28243 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 C O H O Rh Rh O O O O O O O O C C C C C H H H C H H H C H H H C H H H N C C C C H H C H H C H H H H H C C C C H C H C H H H 0.663149 -0.441834 0.436832 -0.303360 0.475189 0.543482 -0.507755 -0.509671 -0.507908 -0.509032 -0.497526 -0.509442 -0.505866 -0.500380 0.673911 0.673174 0.672931 0.672266 -0.545824 0.191760 0.190750 0.205847 -0.552024 0.189196 0.199598 0.200134 -0.549951 0.200183 0.189703 0.200291 -0.546458 0.205055 0.195828 0.192114 -0.639694 0.437674 -0.360456 -0.354447 -0.304752 0.162584 0.186946 -0.276255 0.174660 0.160119 -0.171795 0.148528 0.191943 0.153417 0.142921 0.135738 0.163731 -0.210418 -0.220710 -0.149472 0.142727 -0.159686 0.170299 -0.152798 0.148169 0.149238 0.147427 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 27 31 35 36 37 38 39 42 45 51 52 53 54 56 58 C O O Rh Rh O O O O O O O O C C C C C C C C N C C C C C C C C C C C C 0.663149 -0.441834 -0.303360 0.475189 0.543482 -0.507755 -0.509671 -0.507908 -0.509032 -0.497526 -0.509442 -0.505866 -0.500380 0.673911 0.673174 0.672931 0.672266 0.042533 0.036903 0.040226 0.046540 -0.202862 0.437674 -0.010926 -0.019667 0.035719 0.020083 -0.036057 0.163731 -0.067691 -0.050411 -0.001303 -0.010448 -0.005371 -0.00000 425.833 -21.648 429.861 -15.331 -7.322 339.306 524.069 12.487 539.968 16.375 30.604 428.750 -2.7131 -0.0005 0.0002 0.0007 7.9179 11.1548 16.9831 24.8320 30.2381 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9668 24.7260 30.1916 31.4518 35.2098 39.5086 45.4038 53.8582 57.1394 57.4385 60.6349 61.3998 65.5944 68.1418 74.9262 93.2085 94.7632 101.4609 111.0468 120.0084 127.9229 128.5894 145.8135 156.0579 159.2199 165.0117 182.7678 197.0603 208.7740 217.0643 234.6903 239.7807 240.4521 243.6920 245.0923 250.2388 278.5908 284.5437 287.3870 297.4212 310.5682 313.5632 316.5295 328.8838 338.4917 349.0002 366.1846 369.4193 421.3267 429.2810 434.4130 478.1664 495.9794 552.9213 576.6632 578.4959 591.8899 593.1604 599.1648 609.0917 610.6731 622.6416 625.0663 626.2250 626.4997 633.3594 694.1338 698.1355 698.8482 719.6641 721.4273 727.7015 755.8383 769.8504 777.2465 837.1319 872.8939 891.8733 923.4964 931.4719 953.8524 955.4515 965.6110 969.6629 969.7851 985.0545 993.2286 1005.4184 1006.5377 1015.4417 1033.0440 1054.5452 1055.3872 1056.3330 1057.2924 1061.2004 1072.1068 1073.2509 1075.1651 1075.1990 1081.2709 1103.3776 1127.8499 1135.0892 1191.1979 1192.1337 1219.5574 1228.0628 1238.2702 1285.1056 1292.3675 1316.3650 1323.9883 1328.2995 1364.6493 1366.6427 1368.4685 1378.6171 1392.1791 1399.5117 1399.6695 1401.0812 1406.0936 1422.9239 1450.6709 1452.7015 1454.1216 1461.2169 1472.4218 1473.9729 1476.8289 1479.9412 1483.4460 1486.5521 1495.4960 1498.2122 1499.1154 1499.4007 1500.4490 1513.6907 1527.4003 1544.7754 1560.1575 1561.9921 1595.0552 1638.5941 1649.6590 1659.9400 1798.1841 2327.5335 3018.5843 3021.4668 3028.7563 3051.0675 3059.0948 3064.5731 3065.7494 3068.6999 3070.9632 3090.1595 3108.8799 3112.0951 3136.9542 3137.7723 3139.0678 3142.3407 3158.9335 3172.5872 3173.0789 3173.9543 3176.7797 3177.5179 3185.8528 3194.4694 3202.6266 3210.9852 3599.0302 5.3931 5.8072 4.6193 1.0562 5.3811 6.9886 6.9729 3.3560 1.2407 3.7656 3.5669 3.3812 4.1336 5.0824 7.4434 3.4322 1.4714 4.3196 5.0686 2.7945 2.2101 3.7785 2.2063 9.8004 12.9204 4.2929 4.2964 2.2073 14.0581 7.0958 7.1488 6.9021 7.0483 5.7910 5.8981 4.8481 3.5229 6.5225 5.9177 4.1181 2.9290 6.7632 7.8015 4.3885 2.0108 8.2085 8.0095 8.4369 3.0043 3.3611 2.0713 2.5381 3.4443 3.1725 4.7997 4.7333 5.1830 6.0444 5.3193 4.7935 2.8896 3.0355 3.1054 3.2937 3.4106 6.3947 3.9896 7.9294 7.8722 6.6578 1.9438 7.3994 3.3021 1.5471 1.8645 2.3604 1.2457 3.0111 1.4012 1.4272 6.7141 6.7295 6.9570 6.8688 2.1320 1.3521 2.3554 1.2897 1.3521 5.0556 2.0834 1.4779 1.4751 1.4797 1.4730 2.1646 1.7403 1.7352 1.7364 1.7343 1.6637 1.7890 1.7863 1.8333 1.9507 1.1589 1.1811 1.9109 1.4478 1.5239 1.4039 1.9006 9.4152 1.3965 1.5451 1.8132 1.6062 1.3348 1.4074 1.4347 1.4410 1.4384 1.3315 1.4878 2.9539 2.9793 3.2476 2.8866 1.1593 1.1886 1.1100 1.2464 1.2872 1.1069 1.1012 1.2084 1.8061 1.1724 1.2118 1.0922 1.1014 2.1529 4.6723 4.8707 6.2974 5.3052 7.8532 5.4848 10.8931 11.1270 1.0827 1.0701 1.0688 1.0603 1.0652 1.0402 1.0401 1.0371 1.0384 1.1019 1.0966 1.0987 1.1005 1.0954 1.0955 1.0978 1.0913 1.1065 1.1047 1.1065 1.0873 1.1049 1.0871 1.0910 1.0935 1.0980 1.0797 0.0008 0.0021 0.0025 0.0006 0.0039 0.0064 0.0085 0.0057 0.0024 0.0073 0.0077 0.0075 0.0105 0.0139 0.0246 0.0176 0.0078 0.0262 0.0368 0.0237 0.0213 0.0368 0.0276 0.1406 0.1930 0.0689 0.0846 0.0505 0.3610 0.1970 0.2320 0.2338 0.2401 0.2026 0.2087 0.1789 0.1611 0.3111 0.2880 0.2146 0.1665 0.3918 0.4605 0.2797 0.1357 0.5891 0.6328 0.6784 0.3142 0.3649 0.2303 0.3419 0.4992 0.5715 0.9404 0.9333 1.0698 1.2530 1.1251 1.0478 0.6349 0.6933 0.7149 0.7610 0.7887 1.5114 1.1326 2.2770 2.2652 2.0316 0.5960 2.3086 1.1115 0.5402 0.6636 0.9746 0.5592 1.4112 0.7041 0.7296 3.5992 3.6195 3.8219 3.8052 1.1814 0.7730 1.3691 0.7681 0.8071 3.0714 1.3100 0.9684 0.9680 0.9728 0.9701 1.4362 1.1786 1.1776 1.1826 1.1813 1.1460 1.2832 1.3388 1.3917 1.6308 0.9704 1.0350 1.6980 1.3080 1.4828 1.3815 1.9404 9.7241 1.4518 1.6953 1.9953 1.7722 1.4947 1.6071 1.6556 1.6633 1.6636 1.5510 1.7749 3.6625 3.7043 4.0459 3.6313 1.4808 1.5215 1.4264 1.6084 1.6689 1.4412 1.4511 1.5981 2.3914 1.5530 1.6074 1.4745 1.5139 3.0270 6.7006 7.0017 9.4398 8.3926 12.5917 8.9042 20.7525 35.5158 5.8124 5.7561 5.7765 5.8154 5.8730 5.7561 5.7596 5.7541 5.7699 6.1996 6.2446 6.2695 6.3806 6.3544 6.3600 6.3867 6.4163 6.5616 6.5532 6.5676 6.4651 6.5728 6.5007 6.5593 6.6084 6.6698 8.2398 0.2198 0.1105 0.6908 0.5498 1.5097 0.4621 1.2486 0.6347 1.3789 2.7301 3.0804 3.5733 1.1675 2.0229 0.4572 5.6317 1.5355 1.3112 1.4110 0.4438 0.6770 18.4734 2.5733 0.0958 0.3426 8.3512 3.0136 5.8462 0.4016 0.1375 11.9419 1.3655 0.3892 1.1222 0.2052 3.3302 25.3495 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