Gaussian 16 GINC-EXP-4-47 YUMCAO Title Card Required ES64L-G16RevC.01 29-Jun-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 35 35 67 67 341 (5D, 7F) def2SVP 99 99 C1[X(C14H19IrP)] C1[X(C14H19IrP)] RPBE1PBE def2SVP FOpt # opt=gdiis freq def2svp em=gd3bj pbe1pbe 391.340561 1 1 AuxInfo=1/0/N:1;2;3;4;10;12;13;14;16;18;20;26;28;30;35;25;5;6;7;8;9;11;15;17;19;21;22;23;24;27;29;31;32;33;34/rA:35nC0C0C0C0H0H0H0H0H0C0H0C0C0C0H0C0H0C0H0C0H0H0H0H0P0C0H0C0H0C0H0H0H0H0Ir/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6406,-1.2385,1.201;3.0317,-2.0706,-.0361;2.0108,-3.1907,-.0448;1.0842,-1.2501,1.107;2.9192,-1.7877,2.1148;4.0843,-2.3788,-.0508;2.0484,-3.8095,-.9541;2.0707,-3.8446,.8384;.5469,-1.3442,2.0617;1.0662,-1.2043,-1.0976;.5059,-1.288,-2.0366;2.438,1.3426,-.7614;2.4743,1.3158,.8338;3.3195,.1715,-1.1918;1.6644,1.7674,-1.4147;3.3612,.1262,1.1843;1.7451,1.7251,1.5372;4.3235,.266,-.0196;3.8083,.4065,-2.1494;4.7091,1.7392,-.0017;3.886,.317,2.1325;5.1555,-.4454,-.05;5.2934,2.0193,.8875;5.2638,2.0461,-.901;-1.8614,.0492,-.0052;2.6135,-1.1968,-1.2354;2.8736,-1.7138,-2.1729;.81,-2.2584,-.014;-.1799,-2.7166,-.0263;3.2991,2.2835,.0326;3.0627,3.3484,.0591;-2.5805,-1.0892,.0922;-2.1709,.6845,-1.1554;-2.1848,.8518,1.0311;.4374,.3415,.0427; g16 Output=Ir_ph3.log nprocshared=8 mem=16GB # opt=gdiis freq def2svp em=gd3bj pbe1pbe 1/18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-13,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=11,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 1 1 1 1 2 2 2 3 3 3 4 4 4 10 10 10 10 12 12 12 12 12 13 13 13 13 14 14 14 16 16 18 18 20 20 20 25 25 25 25 26 28 30 2 4 5 16 3 6 26 7 8 28 9 28 35 11 26 28 35 13 14 15 30 35 16 17 30 35 18 19 26 18 21 20 22 23 24 30 32 33 34 35 27 29 31 1.5413 1.5592 1.102 1.5433 1.5156 1.0969 1.5416 1.1005 1.1006 1.5205 1.0996 1.5325 2.021 1.0967 1.5534 1.5333 2.0212 1.5958 1.5277 1.0981 1.5024 2.3772 1.5246 1.0927 1.5029 2.3925 1.5463 1.1005 1.5403 1.5476 1.1005 1.5229 1.095 1.1003 1.1003 1.5118 1.35 1.35 1.35 2.3178 1.1017 1.0908 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 4 4 5 1 1 1 3 3 6 2 2 2 7 7 8 1 1 1 9 9 28 11 11 11 26 26 28 13 13 14 14 14 15 15 30 12 12 16 16 16 17 17 30 12 12 12 18 18 19 1 1 1 13 13 18 14 14 14 16 16 20 18 18 18 23 23 24 32 32 32 33 33 34 2 2 2 10 10 14 3 3 3 4 4 10 12 12 13 13 20 4 4 4 4 10 10 10 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 30 30 30 30 30 35 35 35 35 35 35 35 35 35 4 5 16 5 16 16 3 6 26 6 26 26 7 8 28 8 28 28 9 28 35 28 35 35 26 28 35 28 35 35 14 15 15 30 35 30 35 35 16 17 17 30 35 30 35 35 18 19 26 19 26 26 13 18 21 18 21 21 16 20 22 20 22 22 23 24 30 24 30 30 33 34 35 34 35 35 10 14 27 14 27 27 4 10 29 10 29 29 20 31 20 31 31 10 12 13 25 12 13 25 25 25 101.5889 109.414 110.5011 107.3733 118.1623 109.3663 103.4545 113.9468 104.4519 116.02 103.3996 114.1504 113.4055 113.4442 94.5123 109.0976 112.8573 113.0208 115.859 103.1564 110.203 119.4256 111.6055 94.34 115.6753 117.8561 112.4876 103.4426 110.871 94.3079 104.815 128.1183 122.3712 107.3571 104.9588 118.4162 76.7785 124.565 104.8385 128.4625 122.1713 107.8051 104.6836 117.9178 78.3025 123.5817 96.557 109.7405 115.1152 110.9895 111.9223 111.6341 114.8884 112.2489 111.5092 96.4526 109.8901 110.9835 100.3952 103.4389 115.6314 103.631 115.8039 115.877 112.9663 112.8227 96.4582 108.7676 112.6653 112.8502 109.6454 108.5671 129.2818 108.6194 100.6962 98.4376 101.4446 110.9253 109.3879 117.2788 107.9619 109.4326 106.076 105.9758 117.3147 91.9872 116.5533 115.6204 107.2787 120.0004 106.9809 119.774 123.6394 66.1218 103.9096 82.7653 103.2373 82.4963 103.4804 101.5649 151.7415 154.4978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 4 4 4 5 5 5 16 16 16 2 2 2 5 5 5 16 16 16 2 2 2 4 4 4 5 5 5 1 1 1 6 6 6 26 26 26 1 1 1 3 3 3 6 6 6 2 2 2 7 7 7 8 8 8 1 1 1 9 9 9 35 35 35 1 1 1 1 9 9 9 9 28 28 28 28 11 11 11 28 28 28 35 35 35 11 11 11 26 26 26 35 35 35 11 11 11 11 26 26 26 26 28 28 28 28 14 14 15 15 13 13 13 15 15 15 30 30 30 35 35 35 14 14 15 15 35 35 14 14 14 15 15 15 30 30 30 12 12 12 17 17 17 30 30 30 35 35 35 16 16 17 17 35 35 16 16 16 17 17 17 30 30 30 12 12 12 19 19 19 26 26 26 12 12 12 18 18 18 19 19 19 1 1 1 13 13 13 21 21 21 14 14 14 16 16 16 22 22 22 18 18 18 23 23 23 24 24 24 32 32 32 32 33 33 33 33 34 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 25 25 25 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 16 3 3 3 3 3 3 3 3 3 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 35 35 35 35 35 35 35 35 35 35 35 35 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 35 35 35 35 35 35 35 35 35 35 35 35 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 16 16 16 16 16 16 16 16 16 16 16 16 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 18 18 18 18 18 18 18 18 18 26 26 26 26 26 26 26 26 26 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 35 35 35 3 6 26 3 6 26 3 6 26 9 28 35 9 28 35 9 28 35 13 18 21 13 18 21 13 18 21 7 8 28 7 8 28 7 8 28 10 14 27 10 14 27 10 14 27 4 10 29 4 10 29 4 10 29 3 10 29 3 10 29 3 10 29 10 12 13 25 10 12 13 25 10 12 13 25 2 14 27 2 14 27 2 14 27 3 4 29 3 4 29 3 4 29 4 12 13 25 4 12 13 25 4 12 13 25 16 17 16 17 18 19 26 18 19 26 18 19 26 18 19 26 20 31 20 31 20 31 4 10 25 4 10 25 4 10 25 1 18 21 1 18 21 1 18 21 1 18 21 20 31 20 31 20 31 4 10 25 4 10 25 4 10 25 16 20 22 16 20 22 16 20 22 2 10 27 2 10 27 2 10 27 14 20 22 14 20 22 14 20 22 23 24 30 23 24 30 23 24 30 12 13 31 12 13 31 12 13 31 4 10 12 13 4 10 12 13 4 10 12 13 -40.456 -167.3114 67.4661 72.8386 -54.0168 -179.2393 -166.6874 66.4572 -58.7652 141.2018 8.8276 -90.892 26.3869 -105.9873 154.2931 -97.7803 129.8454 30.1259 106.1913 -2.692 -127.938 -10.1324 -119.0158 115.7383 -133.3061 117.8105 -7.4354 171.5925 -63.2168 54.2866 -62.8724 62.3184 179.8217 62.8822 -171.9271 -54.4237 -66.9988 58.3144 179.1226 40.9638 166.277 -72.9148 167.9077 -66.7791 54.0291 -48.6534 48.241 179.091 -166.4085 -69.5141 61.3359 69.1965 166.0909 -63.0591 25.3605 -81.8932 158.0389 -104.8879 147.8584 27.7905 137.287 30.0333 -90.0347 81.2144 6.0923 -27.0363 178.1696 -148.5742 136.3037 103.1751 -51.619 -24.5187 -99.6408 -132.7694 72.4365 -139.8757 99.1678 -24.935 -9.4883 -130.4449 105.4524 90.5199 -30.4366 -154.5394 104.3532 -148.3007 -27.4561 -24.7103 82.6358 -156.5195 -137.3754 -30.0293 90.8154 147.0729 -104.0541 -137.271 47.5745 -81.6507 27.2223 -5.9947 178.8509 24.5034 133.3764 100.1595 -74.995 -0.5143 -156.5663 155.1937 -0.8583 -33.5187 -148.626 84.4461 169.0136 53.9063 -73.0216 26.9729 -88.1345 144.9377 -107.3553 137.5374 10.6095 3.9904 152.1466 -139.8042 8.352 126.9295 -84.9143 41.5289 -21.5191 -122.008 161.9599 98.9119 -1.577 -82.4616 -145.5096 114.0015 -83.9261 34.2722 149.3699 74.0197 -167.782 -52.6843 -144.446 -26.2477 88.85 -11.2321 106.9662 -137.9361 -4.7018 -152.0545 138.7224 -8.6303 -126.8967 85.7505 21.9935 -41.2607 127.6576 -98.5272 -161.7814 7.1369 145.5947 82.3405 -108.7412 57.1973 -49.6715 -177.4312 171.2919 64.4232 -63.3365 -63.2533 -170.1221 62.1182 -105.0916 10.7694 134.1266 3.8496 119.7106 -116.9322 128.949 -115.1901 8.1672 62.7141 169.4296 -62.5402 -57.5423 49.1732 177.2034 -171.7522 -65.0367 62.9935 170.1675 -65.9531 52.1874 65.7587 -170.3619 -52.2214 -62.2262 61.6532 179.7937 -33.5675 33.9433 179.7189 -151.7848 -84.274 61.5016 84.5513 152.0621 -62.1624 -26.1115 41.7824 137.4733 -127.2189 -152.7326 -84.8387 10.8522 106.16 96.382 164.2759 -100.0332 -4.7254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 361 A 341 A 585 361 1528.9013624030 35 1.00e+00 60 F Berny optimization. local minimum Step number 30 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00524 0.00643 0.01244 0.01452 0.01641 0.01676 0.01869 0.01910 0.02187 0.02247 0.02364 0.02384 0.02609 0.02693 0.02813 0.02997 0.03028 0.03223 0.03296 0.03456 0.03523 0.03661 0.03746 0.03864 0.04027 0.04047 0.04419 0.04524 0.04670 0.04681 0.04722 0.04983 0.05206 0.05263 0.05350 0.05499 0.05676 0.05807 0.05972 0.06028 0.06277 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0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00002 0.00005 0.00000 -0.00000 0.00006 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00002 0.00014 0.00014 0.00014 0.00008 0.00013 0.00013 0.00013 0.00008 0.00013 0.00013 0.00013 0.00007 2.91499 2.93803 2.08105 2.91343 2.86972 2.07293 2.91499 2.07882 2.07882 2.87580 2.07810 2.91232 3.86373 2.07810 2.93803 2.91232 3.86373 3.12442 2.89162 2.08556 2.84004 4.33063 2.89162 2.08555 2.84004 4.33062 2.92206 2.07925 2.91343 2.92206 2.07925 2.87643 2.06971 2.07852 2.07852 2.85763 2.68273 2.68273 2.68144 4.27711 2.08105 2.07601 2.06229 1.77302 1.91068 1.93994 1.88655 2.03293 1.91416 1.80300 1.98778 1.83672 2.02256 1.80300 1.98778 1.98076 1.98076 1.65018 1.90361 1.97003 1.97003 2.02115 1.80456 1.90097 2.06818 1.98335 1.64251 2.02115 2.06818 1.98335 1.80456 1.90097 1.64251 1.81325 2.26924 2.13864 1.87258 1.84397 2.04973 1.41233 2.11326 1.81325 2.26926 2.13863 1.87258 1.84397 2.04974 1.41235 2.11327 1.69162 1.90767 2.00726 1.93480 1.95851 1.94907 2.00726 1.95851 1.94907 1.69163 1.90767 1.93480 1.76463 1.80609 2.01356 1.80609 2.01357 2.02585 1.97365 1.97365 1.68037 1.89842 1.96614 1.96614 1.74193 1.74522 2.07956 1.74522 2.07957 2.01120 1.77302 1.93994 1.91068 2.03293 1.88655 1.91416 1.84136 1.84135 2.04594 1.62501 2.02769 2.02769 1.87053 2.08257 1.87053 2.08257 2.15361 1.15812 1.85513 1.45625 1.59026 1.45625 1.85513 1.59026 2.75132 2.75132 -0.70864 -2.91717 1.17681 1.28321 -0.92532 -3.11452 -2.88269 1.19196 -0.99724 2.44479 0.15329 -1.57766 0.43504 -1.85646 2.69577 -1.72821 2.26348 0.53253 1.84782 -0.06370 -2.24847 -0.17113 -2.08265 2.01577 -2.32013 2.05154 -0.13323 3.00386 -1.09315 0.95536 -1.09309 1.09309 3.14159 1.09315 -3.00386 -0.95536 -1.17681 0.99724 3.11452 0.70864 2.88269 -1.28321 2.91717 -1.19196 0.92532 -0.85325 0.85325 3.14159 -2.91053 -1.20403 1.08431 1.20403 2.91053 -1.08431 0.44640 -1.42157 2.74515 -1.81685 2.59837 0.48190 2.37608 0.50811 -1.60835 1.43307 0.12317 -0.50451 3.01660 -2.56873 2.40455 1.77687 -0.98520 -0.41124 -1.72114 -2.34882 1.17229 -2.44479 1.72820 -0.43504 -0.15329 -2.26348 1.85646 1.57766 -0.53253 -2.69577 1.81685 -2.59836 -0.48190 -0.44640 1.42157 -2.74515 -2.37608 -0.50811 1.60835 2.56873 -1.77687 -2.40455 0.98520 -1.43307 0.50451 -0.12317 -3.01660 0.41124 2.34882 1.72114 -1.17228 0.00000 -2.76814 2.76813 -0.00001 -0.58927 -2.59629 1.47864 2.89014 0.88312 -1.32514 0.43880 -1.56821 2.50671 -1.83790 2.43827 0.23001 0.10878 2.66642 -2.38321 0.17443 2.22359 -1.50196 0.68122 -0.41808 -1.75867 2.79985 1.70055 0.35996 -1.44736 -2.54666 2.39594 -1.47864 0.58926 2.59628 1.32516 -2.89012 -0.88310 -2.50671 -0.43881 1.56821 -0.23001 1.83790 -2.43827 -0.10878 -2.66642 2.38319 -0.17445 -2.22359 1.50196 0.41808 -0.68122 1.75867 -1.70054 -2.79984 -0.35995 2.54665 1.44735 -2.39594 1.01430 -0.85215 -3.08390 2.99942 1.13297 -1.09878 -1.09118 -2.95763 1.09380 -1.84782 0.17113 2.32013 0.06370 2.08265 -2.05154 2.24847 -2.01577 0.13323 1.09118 2.95763 -1.09380 -1.01430 0.85215 3.08391 -2.99942 -1.13297 1.09878 2.97539 -1.14037 0.91751 1.14037 -2.97539 -0.91751 -1.08371 1.08371 3.14159 -0.61350 0.61350 3.14159 -2.67732 -1.45032 1.07777 1.45032 2.67732 -1.07777 0.48812 1.64649 2.96133 -0.82672 -1.64642 -0.48805 0.82679 -2.96126 2.56244 -2.56238 -1.24754 1.24760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000317 0.000029 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.133114e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 2 3 3 3 4 4 4 10 10 10 10 12 12 12 12 12 13 13 13 13 14 14 14 16 16 18 18 20 20 20 25 25 25 25 26 28 30 2 4 5 16 3 6 26 7 8 28 9 28 35 11 26 28 35 13 14 15 30 35 16 17 30 35 18 19 26 18 21 20 22 23 24 30 32 33 34 35 27 29 31 1.5425 1.5547 1.1012 1.5417 1.5186 1.0969 1.5425 1.1001 1.1001 1.5218 1.0997 1.5411 2.0446 1.0997 1.5547 1.5411 2.0446 1.6534 1.5302 1.1036 1.5029 2.2917 1.5302 1.1036 1.5029 2.2917 1.5463 1.1003 1.5417 1.5463 1.1003 1.5221 1.0952 1.0999 1.0999 1.5122 1.4196 1.4196 1.419 2.2633 1.1012 1.0986 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 1 3 3 6 2 2 2 7 7 8 1 1 1 9 9 28 11 11 11 26 26 28 13 13 14 14 14 15 15 30 12 12 16 16 16 17 17 30 12 12 12 18 18 19 1 1 1 13 13 18 14 14 14 16 16 20 18 18 18 23 23 24 32 32 32 33 33 34 2 2 2 10 10 14 3 3 3 4 4 10 12 12 13 13 20 4 4 4 4 10 10 10 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 30 30 30 30 30 35 35 35 35 35 35 35 35 35 4 5 16 5 16 16 3 6 26 6 26 26 7 8 28 8 28 28 9 28 35 28 35 35 26 28 35 28 35 35 14 15 15 30 35 30 35 35 16 17 17 30 35 30 35 35 18 19 26 19 26 26 13 18 21 18 21 21 16 20 22 20 22 22 23 24 30 24 30 30 33 34 35 34 35 35 10 14 27 14 27 27 4 10 29 10 29 29 20 31 20 31 31 10 12 13 25 12 13 25 25 25 101.5865 109.4739 111.1506 108.0917 116.4782 109.6733 103.304 113.8912 105.2362 115.8841 103.3043 113.8912 113.4891 113.489 94.5481 109.0686 112.8747 112.8747 115.8036 103.3936 108.9175 118.4978 113.6378 94.1091 115.8037 118.4978 113.6381 103.3935 108.917 94.1091 103.8918 130.0176 122.5355 107.291 105.6517 117.4406 80.9206 121.0817 103.8913 130.0194 122.534 107.2908 105.6515 117.4419 80.9221 121.0808 96.9229 109.3014 115.0079 110.8558 112.2145 111.6735 115.0077 112.2145 111.6733 96.923 109.3016 110.8559 101.1055 103.4813 115.3687 103.4812 115.3688 116.0728 113.082 113.0821 96.278 108.7715 112.6516 112.6517 99.8053 99.9939 119.1502 99.9938 119.15 115.2334 101.5865 111.1505 109.474 116.4782 108.0916 109.6734 105.5019 105.502 117.2237 93.1062 116.1782 116.1781 107.1732 119.3216 107.1734 119.3226 123.3927 66.3554 106.2912 83.4369 91.1137 83.4376 106.2918 91.1149 157.6412 157.6378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 4 4 4 5 5 5 16 16 16 2 2 2 5 5 5 16 16 16 2 2 2 4 4 4 5 5 5 1 1 1 6 6 6 26 26 26 1 1 1 3 3 3 6 6 6 2 2 2 7 7 7 8 8 8 1 1 1 9 9 9 35 35 35 1 1 1 1 9 9 9 9 28 28 28 28 11 11 11 28 28 28 35 35 35 11 11 11 26 26 26 35 35 35 11 11 11 11 26 26 26 26 28 28 28 28 14 14 15 15 13 13 13 15 15 15 30 30 30 35 35 35 14 14 15 15 35 35 14 14 14 15 15 15 30 30 30 12 12 12 17 17 17 30 30 30 35 35 35 16 16 17 17 35 35 16 16 16 17 17 17 30 30 30 12 12 12 19 19 19 26 26 26 12 12 12 18 18 18 19 19 19 1 1 1 13 13 13 21 21 21 14 14 14 16 16 16 22 22 22 18 18 18 23 23 23 24 24 24 32 32 32 32 33 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 25 25 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 16 3 3 3 3 3 3 3 3 3 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 35 35 35 35 35 35 35 35 35 35 35 35 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 35 35 35 35 35 35 35 35 35 35 35 35 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 16 16 16 16 16 16 16 16 16 16 16 16 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 18 18 18 18 18 18 18 18 18 26 26 26 26 26 26 26 26 26 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 35 35 3 6 26 3 6 26 3 6 26 9 28 35 9 28 35 9 28 35 13 18 21 13 18 21 13 18 21 7 8 28 7 8 28 7 8 28 10 14 27 10 14 27 10 14 27 4 10 29 4 10 29 4 10 29 3 10 29 3 10 29 3 10 29 10 12 13 25 10 12 13 25 10 12 13 25 2 14 27 2 14 27 2 14 27 3 4 29 3 4 29 3 4 29 4 12 13 25 4 12 13 25 4 12 13 25 16 17 16 17 18 19 26 18 19 26 18 19 26 18 19 26 20 31 20 31 20 31 4 10 25 4 10 25 4 10 25 1 18 21 1 18 21 1 18 21 1 18 21 20 31 20 31 20 31 4 10 25 4 10 25 4 10 25 16 20 22 16 20 22 16 20 22 2 10 27 2 10 27 2 10 27 14 20 22 14 20 22 14 20 22 23 24 30 23 24 30 23 24 30 12 13 31 12 13 31 12 13 31 4 10 12 13 4 10 12 13 4 10 12 -40.6026 -167.1418 67.4259 73.5226 -53.0167 -178.449 -165.1666 68.2942 -57.1381 140.0763 8.7831 -90.393 24.9262 -106.367 154.4568 -99.0188 129.688 30.5118 105.8725 -3.6496 -128.8274 -9.8047 -119.3268 115.4954 -132.9335 117.5444 -7.6334 172.1088 -62.6326 54.7381 -62.6292 62.6293 180.0 62.6329 -172.1086 -54.7378 -67.4263 57.1377 178.4486 40.6021 165.166 -73.5231 167.1415 -68.2946 53.0164 -48.8875 48.8876 180.0 -166.761 -68.9859 62.1265 68.986 166.7611 -62.1265 25.5764 -81.4505 157.2851 -104.0979 148.8752 27.6108 136.1393 29.1124 -92.1519 82.1092 7.0566 -28.9068 172.8389 -147.1768 137.7705 101.8071 -56.4472 -23.562 -98.6147 -134.578 67.1677 -140.0758 99.0195 -24.9256 -8.7826 -129.6872 106.3676 90.3935 -30.5112 -154.4563 104.0976 -148.8756 -27.6112 -25.5768 81.45 -157.2856 -136.1392 -29.1124 92.152 147.177 -101.8079 -137.7715 56.4493 -82.1091 28.906 -7.0576 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 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 0 391.340561 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1.65510 1.65837 1.66350 1.67423 1.69133 1.70137 1.70422 1.70774 1.71993 1.72982 1.73018 1.74570 1.76350 1.77412 1.77484 1.78831 1.79518 1.81247 1.82893 1.83185 1.84570 1.84795 1.85812 1.86880 1.89759 1.90388 1.91406 1.91842 1.92081 1.92855 1.93511 1.95214 1.95415 1.95876 1.96761 1.97983 1.99858 1.99883 2.01118 2.01680 2.02487 2.03939 2.04451 2.04769 2.07482 2.10685 2.10939 2.11870 2.12830 2.13837 2.13900 2.16412 2.18924 2.19704 2.20366 2.21868 2.22724 2.23261 2.23776 2.25465 2.27481 2.29229 2.29499 2.32108 2.35247 2.37775 2.38057 2.41185 2.44380 2.44780 2.45418 2.46518 2.47920 2.52870 2.53237 2.54491 2.57621 2.58274 2.59782 2.62033 2.63464 2.64709 2.69102 2.69646 2.73218 2.75113 2.75505 2.76197 2.77463 2.80486 2.80868 2.83177 2.85580 2.89647 2.92133 2.92274 2.97726 2.97744 2.99764 3.01879 3.03272 3.05627 3.10559 57.11281 359.51429 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 C C C C H H H H H C H C C C H C H C H C H H H H P C H C H C H H H H Ir 0.104885 -0.190366 0.182682 -0.241280 0.060304 0.049788 0.063973 0.063973 0.082671 -0.241274 0.082673 -0.269316 -0.269298 0.109787 0.134521 0.109778 0.134519 -0.225958 0.069104 0.239101 0.069104 0.061836 0.069903 0.069903 0.166980 0.104884 0.060304 -0.057337 0.045871 -0.063539 0.064604 0.079291 0.079294 0.084508 0.114124 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1866 -0.7874 -0.0001 1.4241 -84.1682 -102.2205 -109.9089 -0.0290 0.0002 0.0000 14.5977 -3.4546 -11.1431 -0.0290 0.0002 0.0000 -125.7914 -75.5252 0.0014 -27.2992 -38.9487 -0.0003 -28.7057 -22.0470 0.0005 -0.0003 -2248.0529 -1388.5985 -540.9957 70.2417 0.0011 57.6842 -0.0012 -0.0018 -0.0007 -637.2758 -499.6189 -323.3603 0.0003 0.0008 19.7540 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -989.1863036 4.164E-9 1.146E-6 10.4633607,-2.1932089,-8.2701518,2.2512865,-0.1930363,0.2460289 C01 [X(C14H19Ir1P1)] -0.5121409 0.2264319 0.0186186 0.000001280 -0.000000135 -0.000000009 0.000000545 0.000000324 -0.000000077 0.000001373 0.000000096 -0.000000366 0.000000309 -0.000001723 -0.000000878 0.000000198 0.000000239 0.000000147 0.000001032 0.000000966 -0.000000011 0.000001679 -0.000000241 -0.000000119 0.000001681 -0.000000120 -0.000000109 0.000000512 -0.000000355 0.000000058 0.000002495 -0.000001470 0.000001193 0.000000343 0.000000046 -0.000000057 -0.000001790 0.000000312 -0.000002307 0.000001194 -0.000001792 0.000003786 0.000000323 0.000000728 -0.000001118 -0.000000019 -0.000000517 -0.000001814 0.000000007 0.000002254 -0.000000004 -0.000001618 -0.000000063 -0.000000869 -0.000000769 0.000000542 -0.000000000 -0.000000429 0.000000379 -0.000000043 -0.000000681 0.000001512 0.000000171 -0.000000252 0.000001048 0.000000144 0.000000028 0.000001611 0.000000051 -0.000001108 0.000001647 0.000000077 -0.000001049 0.000001556 -0.000000058 -0.000001514 -0.000000593 -0.000001441 0.000000436 -0.000000065 0.000000110 0.000000478 0.000000381 -0.000000147 0.000001215 0.000000368 0.000000002 0.000000686 -0.000001334 -0.000000117 -0.000002857 0.000001433 -0.000000388 -0.000001393 0.000000518 0.000000918 0.000000477 -0.000001688 -0.000000301 -0.000000018 -0.000002238 0.000000236 -0.000000801 -0.000002506 -0.000000119 -0.000001993 -0.000001118 0.000003457 391.340561 AuxInfo=1/0/N:1;2;3;4;10;12;13;14;16;18;20;26;28;30;35;25;5;6;7;8;9;11;15;17;19;21;22;23;24;27;29;31;32;33;34/rA:35nC0C0C0C0H0H0H0H0H0C0H0C0C0C0H0C0H0C0H0C0H0H0H0H0P0C0H0C0H0C0H0H0H0H0Ir/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.617,-1.2443,1.1727;2.9486,-2.0547,-.0972;1.8617,-3.1148,-.129;1.0664,-1.1613,1.0941;2.8832,-1.8335,2.0642;3.9804,-2.4256,-.1307;1.8576,-3.7109,-1.0535;1.8859,-3.7937,.7363;.5319,-1.2764,2.0483;1.031,-1.058,-1.141;.4665,-1.0853,-2.0843;2.4947,1.4062,-.7576;2.5208,1.3298,.8938;3.3393,.2072,-1.1943;1.7801,1.9066,-1.4337;3.377,.0969,1.191;1.8287,1.7646,1.6354;4.3365,.2416,-.013;3.8459,.445,-2.1416;4.7644,1.7011,.0477;3.9137,.247,2.1398;5.1451,-.4956,-.0599;5.3542,1.9406,.9447;5.3259,2.0232,-.8415;-1.6331,-.0942,.0661;2.5782,-1.131,-1.2758;2.8152,-1.6351,-2.2258;.7162,-2.1151,-.0646;-.305,-2.5201,-.0672;3.3686,2.2808,.0967;3.1645,3.3516,.1494;-2.1181,-.9081,1.1233;-2.1526,-.8076,-1.046;-2.5648,.9741,.1304;.5443,.5235,.0601; Gaussian 16 GINC-EXP-4-47 YUMCAO Title Card Required ES64L-G16RevC.01 99 C1[X(C14H19IrP)] RPBE1PBE def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVP 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 0 391.340561 AuxInfo=1/0/N:1;2;3;4;10;12;13;14;16;18;20;26;28;30;35;25;5;6;7;8;9;11;15;17;19;21;22;23;24;27;29;31;32;33;34/rA:35nC0C0C0C0H0H0H0H0H0C0H0C0C0C0H0C0H0C0H0C0H0H0H0H0P0C0H0C0H0C0H0H0H0H0Ir/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.617,-1.2443,1.1727;2.9486,-2.0547,-.0972;1.8617,-3.1148,-.129;1.0664,-1.1613,1.0941;2.8832,-1.8335,2.0642;3.9804,-2.4256,-.1307;1.8576,-3.7109,-1.0535;1.8859,-3.7937,.7363;.5319,-1.2764,2.0483;1.031,-1.058,-1.141;.4665,-1.0853,-2.0843;2.4947,1.4062,-.7576;2.5208,1.3298,.8938;3.3393,.2072,-1.1943;1.7801,1.9066,-1.4337;3.377,.0969,1.191;1.8287,1.7646,1.6354;4.3365,.2416,-.013;3.8459,.445,-2.1416;4.7644,1.7011,.0477;3.9137,.247,2.1398;5.1451,-.4956,-.0599;5.3542,1.9406,.9447;5.3259,2.0232,-.8415;-1.6331,-.0942,.0661;2.5782,-1.131,-1.2758;2.8152,-1.6351,-2.2258;.7162,-2.1151,-.0646;-.305,-2.5201,-.0672;3.3686,2.2808,.0966;3.1645,3.3516,.1494;-2.1181,-.9081,1.1233;-2.1526,-.8076,-1.046;-2.5648,.9741,.1304;.5443,.5235,.0601; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 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 1 1 1 1 2 2 2 3 3 3 4 4 4 10 10 10 10 12 12 12 12 12 13 13 13 13 14 14 14 16 16 18 18 20 20 20 25 25 25 25 26 28 30 2 4 5 16 3 6 26 7 8 28 9 28 35 11 26 28 35 13 14 15 30 35 16 17 30 35 18 19 26 18 21 20 22 23 24 30 32 33 34 35 27 29 31 1.5425 1.5547 1.1012 1.5417 1.5186 1.0969 1.5425 1.1001 1.1001 1.5218 1.0997 1.5411 2.0446 1.0997 1.5547 1.5411 2.0446 1.6534 1.5302 1.1036 1.5029 2.2917 1.5302 1.1036 1.5029 2.2917 1.5463 1.1003 1.5417 1.5463 1.1003 1.5221 1.0952 1.0999 1.0999 1.5122 1.4196 1.4196 1.419 2.2633 1.1012 1.0986 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 5 1 1 1 3 3 6 2 2 2 7 7 8 1 1 1 9 9 28 11 11 11 26 26 28 13 13 14 14 14 15 15 30 12 12 16 16 16 17 17 30 12 12 12 18 18 19 1 1 1 13 13 18 14 14 14 16 16 20 18 18 18 23 23 24 32 32 32 33 33 34 2 2 2 10 10 14 3 3 3 4 4 10 12 12 13 13 20 4 4 4 4 10 10 10 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 30 30 30 30 30 35 35 35 35 35 35 35 35 35 4 5 16 5 16 16 3 6 26 6 26 26 7 8 28 8 28 28 9 28 35 28 35 35 26 28 35 28 35 35 14 15 15 30 35 30 35 35 16 17 17 30 35 30 35 35 18 19 26 19 26 26 13 18 21 18 21 21 16 20 22 20 22 22 23 24 30 24 30 30 33 34 35 34 35 35 10 14 27 14 27 27 4 10 29 10 29 29 20 31 20 31 31 10 12 13 25 12 13 25 25 25 101.5865 109.4739 111.1506 108.0917 116.4782 109.6733 103.304 113.8912 105.2362 115.8841 103.3043 113.8912 113.4891 113.489 94.5481 109.0686 112.8747 112.8747 115.8036 103.3936 108.9175 118.4978 113.6378 94.1091 115.8037 118.4978 113.6381 103.3935 108.917 94.1091 103.8918 130.0176 122.5355 107.291 105.6517 117.4406 80.9206 121.0817 103.8913 130.0194 122.534 107.2908 105.6515 117.4419 80.9221 121.0808 96.9229 109.3014 115.0079 110.8558 112.2145 111.6735 115.0077 112.2145 111.6733 96.923 109.3016 110.8559 101.1055 103.4813 115.3687 103.4812 115.3688 116.0728 113.082 113.0821 96.278 108.7715 112.6516 112.6517 99.8053 99.9939 119.1502 99.9938 119.15 115.2334 101.5865 111.1505 109.474 116.4782 108.0916 109.6734 105.5019 105.502 117.2237 93.1062 116.1782 116.1781 107.1732 119.3216 107.1734 119.3226 123.3927 66.3554 106.2912 83.4369 91.1137 83.4376 106.2918 91.1149 157.6412 157.6378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 4 4 4 5 5 5 16 16 16 2 2 2 5 5 5 16 16 16 2 2 2 4 4 4 5 5 5 1 1 1 6 6 6 26 26 26 1 1 1 3 3 3 6 6 6 2 2 2 7 7 7 8 8 8 1 1 1 9 9 9 35 35 35 1 1 1 1 9 9 9 9 28 28 28 28 11 11 11 28 28 28 35 35 35 11 11 11 26 26 26 35 35 35 11 11 11 11 26 26 26 26 28 28 28 28 14 14 15 15 13 13 13 15 15 15 30 30 30 35 35 35 14 14 15 15 35 35 14 14 14 15 15 15 30 30 30 12 12 12 17 17 17 30 30 30 35 35 35 16 16 17 17 35 35 16 16 16 17 17 17 30 30 30 12 12 12 19 19 19 26 26 26 12 12 12 18 18 18 19 19 19 1 1 1 13 13 13 21 21 21 14 14 14 16 16 16 22 22 22 18 18 18 23 23 23 24 24 24 32 32 32 32 33 33 33 33 34 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 25 25 25 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 16 3 3 3 3 3 3 3 3 3 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 35 35 35 35 35 35 35 35 35 35 35 35 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 35 35 35 35 35 35 35 35 35 35 35 35 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 16 16 16 16 16 16 16 16 16 16 16 16 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 18 18 18 18 18 18 18 18 18 26 26 26 26 26 26 26 26 26 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 35 35 35 3 6 26 3 6 26 3 6 26 9 28 35 9 28 35 9 28 35 13 18 21 13 18 21 13 18 21 7 8 28 7 8 28 7 8 28 10 14 27 10 14 27 10 14 27 4 10 29 4 10 29 4 10 29 3 10 29 3 10 29 3 10 29 10 12 13 25 10 12 13 25 10 12 13 25 2 14 27 2 14 27 2 14 27 3 4 29 3 4 29 3 4 29 4 12 13 25 4 12 13 25 4 12 13 25 16 17 16 17 18 19 26 18 19 26 18 19 26 18 19 26 20 31 20 31 20 31 4 10 25 4 10 25 4 10 25 1 18 21 1 18 21 1 18 21 1 18 21 20 31 20 31 20 31 4 10 25 4 10 25 4 10 25 16 20 22 16 20 22 16 20 22 2 10 27 2 10 27 2 10 27 14 20 22 14 20 22 14 20 22 23 24 30 23 24 30 23 24 30 12 13 31 12 13 31 12 13 31 4 10 12 13 4 10 12 13 4 10 12 13 -40.6026 -167.1418 67.4259 73.5226 -53.0167 -178.449 -165.1666 68.2942 -57.1381 140.0763 8.7831 -90.393 24.9262 -106.367 154.4568 -99.0188 129.688 30.5118 105.8725 -3.6496 -128.8274 -9.8047 -119.3268 115.4954 -132.9335 117.5444 -7.6334 172.1088 -62.6326 54.7381 -62.6292 62.6293 -180.0 62.6329 -172.1086 -54.7378 -67.4263 57.1377 178.4486 40.6021 165.166 -73.5231 167.1415 -68.2946 53.0164 -48.8875 48.8876 -180.0 -166.761 -68.9859 62.1265 68.986 166.7611 -62.1265 25.5764 -81.4505 157.2851 -104.0979 148.8752 27.6108 136.1393 29.1124 -92.1519 82.1092 7.0566 -28.9068 172.8389 -147.1768 137.7705 101.8071 -56.4472 -23.562 -98.6147 -134.578 67.1677 -140.0758 99.0195 -24.9256 -8.7826 -129.6872 106.3676 90.3935 -30.5112 -154.4563 104.0976 -148.8756 -27.6112 -25.5768 81.45 -157.2856 -136.1392 -29.1124 92.152 147.177 -101.8079 -137.7715 56.4493 -82.1091 28.906 -7.0576 -172.8368 23.562 134.577 98.6135 -67.1657 -0.0002 -158.6021 158.6028 0.0009 -33.7624 -148.7558 84.7201 165.5923 50.5989 -75.9252 25.1418 -89.8516 143.6242 -105.3044 139.7022 13.1781 6.2328 152.7738 -136.548 9.9931 127.4023 -86.0566 39.0317 -23.9538 -100.7635 160.4207 97.4352 20.6255 -82.9268 -145.9124 137.2779 -84.7198 33.7627 148.7564 75.9254 -165.5921 -50.5985 -143.624 -25.1416 89.8521 -13.1792 105.3033 -139.703 -6.233 -152.7758 136.5465 -9.9963 -127.4015 86.0557 23.9548 -39.0303 100.7614 -97.433 -160.4181 -20.6264 145.9124 82.9273 -137.281 58.1151 -48.8246 -176.6948 171.8539 64.9142 -62.956 -62.5206 -169.4602 62.6695 -105.8718 9.8053 132.9341 3.6503 119.3273 -117.5438 128.8281 -115.4949 7.6339 62.5202 169.4599 -62.6699 -58.1153 48.8244 176.6946 -171.8545 -64.9148 62.9554 170.4773 -65.3385 52.5695 65.3385 -170.4773 -52.5694 -62.0921 62.0921 -179.9999 -35.151 35.1511 -179.9988 -153.399 -83.0969 61.7532 83.0972 153.3993 -61.7506 27.9594 94.3289 169.6637 -47.3722 -94.3404 -27.9708 47.364 -169.6719 146.8096 -146.8208 -71.486 71.4781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00102 0.00413 0.00580 0.01055 0.01094 0.01145 0.01238 0.01269 0.01413 0.01564 0.01643 0.01699 0.01748 0.01881 0.02127 0.02143 0.02227 0.02333 0.02524 0.02573 0.02739 0.02793 0.02809 0.02870 0.02972 0.03062 0.03160 0.03316 0.03349 0.03607 0.03609 0.03917 0.04008 0.04038 0.04061 0.04135 0.04288 0.04363 0.04445 0.04782 0.05125 0.05164 0.05328 0.05432 0.05492 0.06009 0.06225 0.06369 0.06708 0.07121 0.07289 0.07962 0.08233 0.09235 0.09311 0.10121 0.10190 0.10292 0.10638 0.10966 0.12220 0.12791 0.13788 0.14526 0.14641 0.15813 0.16026 0.16252 0.16461 0.19261 0.20198 0.20668 0.21565 0.22420 0.22516 0.22676 0.22740 0.22789 0.23639 0.26023 0.27311 0.28377 0.29690 0.33330 0.33427 0.33773 0.33802 0.34223 0.34268 0.34434 0.34460 0.34481 0.34484 0.34675 0.34775 0.34780 0.35049 0.35665 0.36631 Angle between quadratic step and forces= 63.05 degrees. 1 2 0.00002440 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 2.91499 2.93803 2.08105 2.91343 2.86972 2.07293 2.91499 2.07882 2.07882 2.87580 2.07810 2.91232 3.86373 2.07810 2.93804 2.91232 3.86373 3.12442 2.89162 2.08556 2.84004 4.33060 2.89163 2.08556 2.84004 4.33064 2.92206 2.07925 2.91343 2.92206 2.07925 2.87643 2.06971 2.07852 2.07852 2.85763 2.68273 2.68273 2.68144 4.27711 2.08104 2.07601 2.06229 1.77302 1.91068 1.93994 1.88656 2.03293 1.91416 1.80300 1.98778 1.83672 2.02256 1.80300 1.98778 1.98076 1.98076 1.65018 1.90361 1.97003 1.97003 2.02115 1.80456 1.90097 2.06818 1.98335 1.64251 2.02116 2.06818 1.98336 1.80456 1.90096 1.64251 1.81325 2.26923 2.13865 1.87258 1.84397 2.04973 1.41233 2.11327 1.81324 2.26927 2.13862 1.87258 1.84397 2.04975 1.41236 2.11326 1.69162 1.90767 2.00727 1.93480 1.95851 1.94907 2.00726 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0.41809 -0.68120 1.75866 -1.70053 -2.79983 -0.35996 2.54666 1.44736 -2.39595 1.01431 -0.85214 -3.08390 2.99943 1.13298 -1.09877 -1.09118 -2.95763 1.09381 -1.84782 0.17112 2.32012 0.06370 2.08264 -2.05154 2.24847 -2.01578 0.13322 1.09118 2.95763 -1.09381 -1.01431 0.85214 3.08390 -2.99943 -1.13298 1.09877 2.97539 -1.14037 0.91751 1.14037 -2.97539 -0.91751 -1.08371 1.08371 -3.14159 -0.61351 0.61351 -3.14159 -2.67733 -1.45031 1.07777 1.45031 2.67733 -1.07777 0.48808 1.64645 2.96127 -0.82674 -1.64645 -0.48809 0.82674 -2.96127 2.56241 -2.56241 -1.24758 1.24758 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000244 0.000024 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.440722e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 2 3 3 3 4 4 4 10 10 10 10 12 12 12 12 12 13 13 13 13 14 14 14 16 16 18 18 20 20 20 25 25 25 25 26 28 30 2 4 5 16 3 6 26 7 8 28 9 28 35 11 26 28 35 13 14 15 30 35 16 17 30 35 18 19 26 18 21 20 22 23 24 30 32 33 34 35 27 29 31 1.5425 1.5547 1.1012 1.5417 1.5186 1.0969 1.5425 1.1001 1.1001 1.5218 1.0997 1.5411 2.0446 1.0997 1.5547 1.5411 2.0446 1.6534 1.5302 1.1036 1.5029 2.2917 1.5302 1.1036 1.5029 2.2917 1.5463 1.1003 1.5417 1.5463 1.1003 1.5221 1.0952 1.0999 1.0999 1.5122 1.4196 1.4196 1.419 2.2633 1.1012 1.0986 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 1 3 3 6 2 2 2 7 7 8 1 1 1 9 9 28 11 11 11 26 26 28 13 13 14 14 14 15 15 30 12 12 16 16 16 17 17 30 12 12 12 18 18 19 1 1 1 13 13 18 14 14 14 16 16 20 18 18 18 23 23 24 32 32 32 33 33 34 2 2 2 10 10 14 3 3 3 4 4 10 12 12 13 13 20 4 4 4 4 10 10 10 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 30 30 30 30 30 35 35 35 35 35 35 35 35 35 4 5 16 5 16 16 3 6 26 6 26 26 7 8 28 8 28 28 9 28 35 28 35 35 26 28 35 28 35 35 14 15 15 30 35 30 35 35 16 17 17 30 35 30 35 35 18 19 26 19 26 26 13 18 21 18 21 21 16 20 22 20 22 22 23 24 30 24 30 30 33 34 35 34 35 35 10 14 27 14 27 27 4 10 29 10 29 29 20 31 20 31 31 10 12 13 25 12 13 25 25 25 101.5865 109.4739 111.1506 108.0917 116.4782 109.6733 103.304 113.8912 105.2362 115.8841 103.3043 113.8912 113.4891 113.489 94.5481 109.0686 112.8747 112.8747 115.8036 103.3936 108.9175 118.4978 113.6378 94.1091 115.8037 118.4978 113.6381 103.3935 108.917 94.1091 103.8918 130.0176 122.5355 107.291 105.6517 117.4406 80.9206 121.0817 103.8913 130.0194 122.534 107.2908 105.6515 117.4419 80.9221 121.0808 96.9229 109.3014 115.0079 110.8558 112.2145 111.6735 115.0077 112.2145 111.6733 96.923 109.3016 110.8559 101.1055 103.4813 115.3687 103.4812 115.3688 116.0728 113.082 113.0821 96.278 108.7715 112.6516 112.6517 99.8053 99.9939 119.1502 99.9938 119.15 115.2334 101.5865 111.1505 109.474 116.4782 108.0916 109.6734 105.5019 105.502 117.2237 93.1062 116.1782 116.1781 107.1732 119.3216 107.1734 119.3226 123.3927 66.3554 106.2912 83.4369 91.1137 83.4376 106.2918 91.1149 157.6412 157.6378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 4 4 4 5 5 5 16 16 16 2 2 2 5 5 5 16 16 16 2 2 2 4 4 4 5 5 5 1 1 1 6 6 6 26 26 26 1 1 1 3 3 3 6 6 6 2 2 2 7 7 7 8 8 8 1 1 1 9 9 9 35 35 35 1 1 1 1 9 9 9 9 28 28 28 28 11 11 11 28 28 28 35 35 35 11 11 11 26 26 26 35 35 35 11 11 11 11 26 26 26 26 28 28 28 28 14 14 15 15 13 13 13 15 15 15 30 30 30 35 35 35 14 14 15 15 35 35 14 14 14 15 15 15 30 30 30 12 12 12 17 17 17 30 30 30 35 35 35 16 16 17 17 35 35 16 16 16 17 17 17 30 30 30 12 12 12 19 19 19 26 26 26 12 12 12 18 18 18 19 19 19 1 1 1 13 13 13 21 21 21 14 14 14 16 16 16 22 22 22 18 18 18 23 23 23 24 24 24 32 32 32 32 33 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 25 25 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 16 3 3 3 3 3 3 3 3 3 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 35 35 35 35 35 35 35 35 35 35 35 35 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 35 35 35 35 35 35 35 35 35 35 35 35 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 16 16 16 16 16 16 16 16 16 16 16 16 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 18 18 18 18 18 18 18 18 18 26 26 26 26 26 26 26 26 26 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 35 35 3 6 26 3 6 26 3 6 26 9 28 35 9 28 35 9 28 35 13 18 21 13 18 21 13 18 21 7 8 28 7 8 28 7 8 28 10 14 27 10 14 27 10 14 27 4 10 29 4 10 29 4 10 29 3 10 29 3 10 29 3 10 29 10 12 13 25 10 12 13 25 10 12 13 25 2 14 27 2 14 27 2 14 27 3 4 29 3 4 29 3 4 29 4 12 13 25 4 12 13 25 4 12 13 25 16 17 16 17 18 19 26 18 19 26 18 19 26 18 19 26 20 31 20 31 20 31 4 10 25 4 10 25 4 10 25 1 18 21 1 18 21 1 18 21 1 18 21 20 31 20 31 20 31 4 10 25 4 10 25 4 10 25 16 20 22 16 20 22 16 20 22 2 10 27 2 10 27 2 10 27 14 20 22 14 20 22 14 20 22 23 24 30 23 24 30 23 24 30 12 13 31 12 13 31 12 13 31 4 10 12 13 4 10 12 13 4 10 12 -40.6026 -167.1418 67.4259 73.5226 -53.0167 -178.449 -165.1666 68.2942 -57.1381 140.0763 8.7831 -90.393 24.9262 -106.367 154.4568 -99.0188 129.688 30.5118 105.8725 -3.6496 -128.8274 -9.8047 -119.3268 115.4954 -132.9335 117.5444 -7.6334 172.1088 -62.6326 54.7381 -62.6292 62.6293 180.0 62.6329 -172.1086 -54.7378 -67.4263 57.1377 178.4486 40.6021 165.166 -73.5231 167.1415 -68.2946 53.0164 -48.8875 48.8876 180.0 -166.761 -68.9859 62.1265 68.986 166.7611 -62.1265 25.5764 -81.4505 157.2851 -104.0979 148.8752 27.6108 136.1393 29.1124 -92.1519 82.1092 7.0566 -28.9068 172.8389 -147.1768 137.7705 101.8071 -56.4472 -23.562 -98.6147 -134.578 67.1677 -140.0758 99.0195 -24.9256 -8.7826 -129.6872 106.3676 90.3935 -30.5112 -154.4563 104.0976 -148.8756 -27.6112 -25.5768 81.45 -157.2856 -136.1392 -29.1124 92.152 147.177 -101.8079 -137.7715 56.4493 -82.1091 28.906 -7.0576 -172.8368 23.562 134.577 98.6135 -67.1657 -0.0002 -158.6021 158.6028 0.0009 -33.7624 -148.7558 84.7201 165.5923 50.5989 -75.9252 25.1418 -89.8516 143.6242 -105.3044 139.7022 13.1781 6.2328 152.7738 -136.548 9.9931 127.4023 -86.0566 39.0317 -23.9538 -100.7635 160.4207 97.4352 20.6255 -82.9268 -145.9124 137.2779 -84.7198 33.7627 148.7564 75.9254 -165.5921 -50.5985 -143.624 -25.1416 89.8521 -13.1792 105.3033 -139.703 -6.233 -152.7758 136.5465 -9.9963 -127.4015 86.0557 23.9548 -39.0303 100.7614 -97.433 -160.4181 -20.6264 145.9124 82.9273 -137.281 58.1151 -48.8246 -176.6948 171.8539 64.9142 -62.956 -62.5206 -169.4602 62.6695 -105.8718 9.8053 132.9341 3.6503 119.3273 -117.5438 128.8281 -115.4949 7.6339 62.5202 169.4599 -62.6699 -58.1153 48.8244 176.6946 -171.8545 -64.9148 62.9554 170.4773 -65.3385 52.5695 65.3385 -170.4773 -52.5694 -62.0921 62.0921 -179.9999 -35.151 35.1511 -179.9988 -153.399 -83.0969 61.7532 83.0972 153.3993 -61.7506 27.9594 94.3289 169.6637 -47.3722 -94.3404 -27.9708 47.364 -169.6719 146.8096 -146.8208 -71.486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 361 A 341 A 341 585 361 67 67 1542.3081537429 35 35 35 1.00e+00 60 F 0.000000 1.542546 0.000000 2.400764 1.518590 0.000000 1.554738 2.400005 2.438164 0.000000 1.101242 2.173663 2.737739 2.166406 0.000000 2.225610 1.096947 2.227967 3.404391 2.524288 0.000000 3.408390 2.201802 1.100065 3.426212 3.781111 2.647650 0.000000 2.687810 2.201801 1.100065 2.780113 2.569103 2.647650 1.791925 0.000000 2.261628 3.324008 3.144584 1.099685 2.416361 4.237969 4.159962 3.145032 0.000000 2.811221 2.400008 2.438165 2.237762 3.782163 3.404395 2.780114 3.426213 3.235430 0.000000 3.906119 3.324009 3.144583 3.235431 4.858986 4.237969 3.145030 4.159961 4.137484 1.099685 0.000000 3.281161 3.552443 4.608127 3.472871 4.313789 4.157263 5.165071 5.444317 4.349909 2.891557 3.475794 0.000000 2.590933 3.552449 4.608132 2.891548 3.392260 4.157268 5.444329 5.165067 3.475772 3.472897 4.349943 1.653369 0.000000 2.869006 2.544118 3.788638 3.503643 3.871691 2.911016 4.191310 4.674009 4.538329 2.632784 3.273494 1.530179 2.507969 0.000000 4.173881 4.340862 5.188711 4.038687 5.238270 5.030555 5.630851 6.100198 4.879892 3.071674 3.331726 1.103629 2.509637 2.318607 0.000000 1.541719 2.544117 3.788635 2.632779 2.175496 2.911012 4.674009 4.191300 3.273483 3.503659 4.538348 2.507962 1.530183 2.388115 3.565650 0.000000 3.144636 4.340856 5.188704 3.071658 3.773834 5.030545 6.100200 5.630829 3.331688 4.038720 4.879939 2.509655 1.103628 3.565661 3.072712 2.318594 0.000000 2.563301 2.684480 4.171742 3.726543 3.276092 2.693463 4.780193 4.780189 4.585601 3.726553 4.585614 2.302789 2.302794 1.546286 3.365289 1.546286 3.365287 0.000000 3.917724 3.351583 4.545260 4.558025 4.879227 3.507425 4.733772 5.485401 5.612541 3.344178 3.710183 2.159887 3.428160 1.100294 2.627691 3.383382 4.480615 2.193874 0.000000 3.814780 4.174255 5.625826 4.792044 4.483137 4.204310 6.241201 6.241195 5.548149 4.792056 5.548167 2.426405 2.426405 2.409424 3.338092 2.409422 3.338093 1.522141 2.686053 0.000000 2.200115 3.351576 4.545248 3.344174 2.322905 3.507412 5.485391 4.733751 3.710173 4.558040 5.612558 3.428159 2.159893 3.383384 4.480606 1.100293 2.627674 2.193874 4.286491 2.686058 0.000000 2.910551 2.693853 4.200670 4.290744 3.379049 2.255324 4.704620 4.704618 5.131790 4.290750 5.131795 3.335895 3.335900 2.245381 4.356660 2.245381 4.356654 1.095241 2.627956 2.232018 2.627954 0.000000 4.205714 4.778592 6.237574 5.294285 4.647891 4.701841 6.939664 6.704795 5.900991 5.659636 6.497782 3.370574 2.898959 3.411717 4.293278 2.714594 3.596826 2.199874 3.746652 1.099905 2.524219 2.643434 0.000000 4.698090 4.778595 6.237578 5.659624 5.411474 4.701846 6.704806 6.939664 6.497764 5.294296 5.901008 2.898961 3.370574 2.714598 3.596833 3.411717 4.293283 2.199875 2.524216 1.099905 3.746656 2.643436 1.788349 0.000000 4.539854 4.986190 4.623366 3.079451 5.235841 6.081559 5.149636 5.149619 3.164509 3.079484 3.164575 4.468576 4.468568 5.138464 4.231140 5.138450 4.231133 5.979531 5.931599 6.644705 5.931578 6.791232 7.330459 7.330467 0.000000 2.451435 1.542547 2.400768 2.811215 3.426647 2.225611 2.687818 3.408393 3.906114 1.554742 2.261632 2.590936 3.281177 1.541722 3.144656 2.869012 4.173898 2.563304 2.200120 3.814784 3.917727 2.910550 4.698093 4.205718 4.539878 0.000000 3.426647 2.173664 2.737750 3.782161 4.295107 2.524289 2.569119 3.781121 4.858985 2.166409 2.416363 3.392265 4.313805 2.175500 3.773866 3.871694 5.238289 3.276092 2.322915 4.483139 4.879226 3.379042 5.411473 4.647893 5.235881 1.101242 0.000000 2.429474 2.233499 1.521806 1.541133 3.050750 3.279649 2.197163 2.197163 2.280707 1.541132 2.280706 4.005298 4.005306 3.681014 4.379469 3.681016 4.379472 4.320109 4.545636 5.564565 4.545634 4.715744 6.243308 6.243309 3.101586 2.429475 3.050756 0.000000 3.420974 3.286894 2.247748 2.252954 3.895999 4.286959 2.658571 2.658571 2.592743 2.252952 2.592742 4.871377 4.871384 4.689290 5.080366 4.689292 5.080371 5.401248 5.506796 6.597809 5.506794 5.813997 7.276591 7.276592 2.768768 3.420976 3.896008 1.098579 0.000000 3.761563 4.360152 5.606649 4.259522 4.586324 4.751465 6.285484 6.285476 4.950742 4.259538 4.950769 1.502886 1.502882 2.442778 2.237265 2.442775 2.237275 2.259877 2.933943 1.512191 2.933947 3.299809 2.185784 2.185784 5.537088 3.761572 4.586333 5.136695 6.047426 0.000000 4.740150 5.416223 6.602184 5.065641 5.534479 5.841236 7.282449 7.282445 5.652851 5.065650 5.652867 2.248561 2.248568 3.423880 2.551603 3.423890 2.551640 3.327420 3.763172 2.300923 3.763199 4.332120 2.723709 2.723697 5.907421 4.740149 5.534474 5.993706 6.823552 1.091320 0.000000 4.747251 5.336292 4.719839 3.194726 5.172457 6.408376 5.329233 4.950638 2.830899 3.881558 4.123138 5.492861 5.155640 6.033093 5.445803 5.586725 4.794090 6.653921 6.932521 7.438705 6.224954 7.370503 7.998943 8.238155 1.419641 5.278324 6.006910 3.301684 2.702400 6.428669 6.855611 0.000000 5.278425 5.336431 4.720016 3.881651 6.007016 6.408519 4.950833 5.329413 4.123211 3.194838 2.831017 5.155647 5.492881 5.586786 4.794059 6.033160 5.445810 6.653989 6.225009 7.438735 6.932583 7.370593 8.238185 7.998971 1.419640 4.747365 5.172592 3.301843 2.702585 6.428667 6.855572 2.171911 0.000000 5.732191 6.294653 6.031573 4.321386 6.426666 7.380061 6.550419 6.550368 4.281683 4.321480 4.281865 5.154929 5.154879 6.099224 4.711052 6.099162 4.710967 6.941487 6.821911 7.365657 6.821812 7.851001 8.019259 8.019294 1.418956 5.732268 6.426789 4.510578 4.165851 6.075716 6.203034 2.174395 2.174393 0.000000 2.942581 3.528800 3.874063 2.044599 3.878380 4.532130 4.571108 4.571108 2.681923 2.044598 2.681926 2.291655 2.291674 3.079811 2.381485 3.079827 2.381528 3.803316 3.969140 4.381370 3.969163 4.713816 5.091781 5.091774 2.263349 2.942574 3.878373 2.647083 3.162398 3.326627 3.856360 3.204431 3.204428 3.142361 0.000000 C14H19IrP(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.340561 AuxInfo=1/0/N:1;2;3;4;10;12;13;14;16;18;20;26;28;30;35;25;5;6;7;8;9;11;15;17;19;21;22;23;24;27;29;31;32;33;34/rA:35nC0C0C0C0H0H0H0H0H0C0H0C0C0C0H0C0H0C0H0C0H0H0H0H0P0C0H0C0H0C0H0H0H0H0Ir/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9571,1.3873,-1.2257;1.1576,2.3021,0;-.092,3.1651,0;-.5567,1.0493,-1.1189;1.1134,1.9691,-2.1476;2.1124,2.842,0;-.1891,3.796,.896;-.1891,3.796,-.896;-1.1104,1.027,-2.0687;-.5567,1.0493,1.1189;-1.1104,1.027,2.0688;1.2978,-1.15,.8267;1.2978,-1.15,-.8267;1.9319,.1933,1.1941;.683,-1.7299,1.5363;1.9319,.1933,-1.1941;.683,-1.7299,-1.5364;2.9114,.2698,0;2.4787,.0899,2.1432;3.5784,-1.0984,0;2.4787,.0899,-2.1433;3.5848,1.1336,0;4.1931,-1.2785,-.8942;4.1931,-1.2785,.8942;-3.0299,-.4047,0;.9571,1.3873,1.2257;1.1134,1.9691,2.1476;-1.0534,1.9855,0;-2.1281,2.2131,0;2.2998,-1.9058,0;2.2784,-2.9969,0;-3.6533,.2643,-1.0859;-3.6534,.2641,1.086;-3.769,-1.616,-.0002;-.7796,-.6474,0; 0.7163075 0.4271757 0.3198467 1 -989.186303639 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 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 77. Keep R1 ints in memory in canonical form, NReq=1723852224. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 2.04D+02 6.69D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 9.71D+01 2.10D+00. 105 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 9.20D-01 1.59D-01. 105 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 2.86D-03 1.31D-02. 105 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 8.31D-06 4.69D-04. 103 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 1.55D-08 2.11D-05. 28 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 2.09D-11 7.51D-07. 3 vectors produced by pass 7 Test12= 1.84D-14 1.00D-09 XBig12= 2.15D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 659 with 108 vectors. Isotropic polarizability for W= 0.000000 180.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4718.400S 2024-06-29T12:57:09.000 -77.38556 -10.42200 -10.42197 -10.39441 -10.39441 -10.38549 -10.37937 -10.37934 -10.37385 -10.36974 -10.36968 -10.36893 -10.35899 -10.35765 -10.34893 -6.79442 -4.93462 -4.93436 -4.93200 -3.85640 -2.19662 -2.18936 -2.17823 -1.09918 -1.04174 -0.93502 -0.92497 -0.89196 -0.86942 -0.84682 -0.83095 -0.81754 -0.75511 -0.73278 -0.71104 -0.70169 -0.69760 -0.68250 -0.65993 -0.64650 -0.63223 -0.62431 -0.58728 -0.57498 -0.56849 -0.56321 -0.56036 -0.55713 -0.54785 -0.53080 -0.52255 -0.52066 -0.50674 -0.50093 -0.48725 -0.47483 -0.47458 -0.46930 -0.46929 -0.45200 -0.44598 -0.44562 -0.42261 -0.42239 -0.39388 -0.38606 -0.38344 -0.20465 -0.17457 -0.11188 -0.08857 -0.08723 -0.07357 -0.06504 -0.06051 -0.03634 -0.03370 -0.02314 -0.01827 -0.01407 -0.00225 0.00820 0.01094 0.01378 0.02334 0.02552 0.02859 0.03033 0.03250 0.04919 0.05283 0.06348 0.07240 0.07327 0.07562 0.08351 0.08598 0.09471 0.10087 0.10228 0.11436 0.13468 0.14669 0.15006 0.15258 0.17285 0.17582 0.18350 0.19231 0.20170 0.20691 0.22696 0.23433 0.24738 0.26821 0.27536 0.30552 0.31086 0.32337 0.34357 0.35490 0.35643 0.36151 0.37470 0.38855 0.39793 0.39902 0.41654 0.42004 0.42060 0.43837 0.44344 0.45717 0.46001 0.47160 0.47559 0.48862 0.49700 0.50544 0.50564 0.50873 0.51175 0.51577 0.52351 0.53850 0.54401 0.54787 0.54834 0.54990 0.55358 0.56404 0.56721 0.57106 0.57119 0.57503 0.57857 0.58436 0.58843 0.59139 0.60300 0.60660 0.61159 0.61709 0.62095 0.62791 0.62864 0.63795 0.65273 0.65780 0.66559 0.67753 0.67843 0.70295 0.72237 0.72592 0.73736 0.75484 0.76707 0.79738 0.82954 0.84685 0.86583 0.88451 0.88511 0.89892 0.90108 0.92845 0.95618 0.97012 0.97477 1.00891 1.01295 1.04208 1.05334 1.07192 1.07761 1.09025 1.13289 1.13995 1.18221 1.18324 1.19186 1.20569 1.23075 1.25439 1.26328 1.26402 1.27791 1.28626 1.33255 1.34730 1.35343 1.39070 1.39544 1.40358 1.42733 1.43163 1.43726 1.44091 1.46813 1.47594 1.50699 1.52138 1.52249 1.54646 1.55566 1.56148 1.56587 1.57518 1.58337 1.60499 1.60815 1.61008 1.62779 1.63686 1.64335 1.65510 1.65837 1.66350 1.67423 1.69133 1.70137 1.70422 1.70774 1.71993 1.72982 1.73018 1.74570 1.76350 1.77412 1.77484 1.78831 1.79518 1.81247 1.82893 1.83185 1.84570 1.84795 1.85812 1.86880 1.89759 1.90388 1.91406 1.91842 1.92081 1.92855 1.93511 1.95214 1.95415 1.95876 1.96761 1.97983 1.99858 1.99883 2.01118 2.01680 2.02487 2.03939 2.04451 2.04769 2.07482 2.10685 2.10939 2.11870 2.12830 2.13837 2.13900 2.16412 2.18924 2.19704 2.20366 2.21868 2.22724 2.23261 2.23776 2.25465 2.27481 2.29229 2.29499 2.32108 2.35247 2.37775 2.38057 2.41185 2.44380 2.44780 2.45418 2.46518 2.47920 2.52870 2.53237 2.54491 2.57621 2.58274 2.59782 2.62033 2.63464 2.64709 2.69102 2.69646 2.73218 2.75113 2.75505 2.76197 2.77463 2.80486 2.80868 2.83177 2.85580 2.89647 2.92133 2.92274 2.97726 2.97744 2.99764 3.01879 3.03272 3.05627 3.10559 57.11281 359.51429 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 C C C C H H H H H C H C C C H C H C H C H H H H P C H C H C H H H H Ir 0.104885 -0.190366 0.182682 -0.241279 0.060304 0.049789 0.063973 0.063973 0.082671 -0.241274 0.082673 -0.269317 -0.269298 0.109787 0.134521 0.109778 0.134519 -0.225958 0.069104 0.239101 0.069104 0.061836 0.069903 0.069903 0.166981 0.104884 0.060304 -0.057337 0.045871 -0.063539 0.064604 0.079291 0.079294 0.084508 0.114124 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 10 12 13 14 16 18 20 25 26 28 30 35 C C C C C C C C C C C P C C C Ir 0.165189 -0.140577 0.310629 -0.158608 -0.158602 -0.134796 -0.134780 0.178892 0.178882 -0.164122 0.378907 0.410074 0.165188 -0.011465 0.001066 0.114124 1.00000 221.732 -3.557 176.410 0.000 0.000 143.605 324.830 -0.785 307.771 0.000 -0.000 267.812 -13.2488 -8.5094 -4.4261 -0.0013 -0.0009 -0.0005 98.6475 127.7543 142.8548 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 98.6462 127.7541 142.8540 159.1430 197.2493 230.2051 295.5350 316.7817 348.0900 361.0612 395.4051 427.3823 459.2455 471.9090 539.8754 568.8108 583.8751 588.0911 635.6667 638.0905 662.4733 733.5232 760.3937 765.8822 780.1943 802.9273 831.7387 857.8903 868.9970 885.6056 894.6604 906.8462 914.4840 922.7486 927.4431 945.6384 957.2564 965.9349 982.2467 994.3135 1011.9686 1016.8865 1026.6001 1030.8178 1032.7810 1042.7591 1044.8776 1075.3452 1079.4094 1086.4232 1105.3568 1108.4861 1110.0523 1117.1861 1126.0516 1126.2897 1140.2849 1157.2958 1203.0433 1220.9324 1224.6216 1231.6214 1257.7638 1259.6725 1263.8750 1267.5637 1273.6930 1287.5471 1292.6662 1298.4771 1299.2684 1320.2012 1330.4541 1334.8183 1353.4847 1356.2780 1369.4639 1375.0666 1466.6144 1468.4632 2457.9131 2468.0881 2476.7369 3075.5904 3082.1757 3089.8304 3091.1485 3092.7464 3096.3112 3113.8615 3115.7447 3126.1767 3126.6966 3140.7966 3151.2285 3158.8283 3159.9217 3179.3606 3228.7159 3.7017 5.0153 1.0943 6.6430 4.1919 6.4180 3.0049 4.9373 7.1532 2.6999 2.3678 6.3206 3.8006 2.4443 4.6186 2.1501 1.2237 1.5996 3.4268 3.9406 4.1040 4.1062 3.8787 4.3059 3.7442 4.0989 2.4982 2.9163 2.4145 2.7504 2.3203 1.9379 1.5321 2.9710 1.9103 2.3742 1.5795 1.3432 2.0578 1.4844 1.7004 1.4039 1.2845 1.2598 1.4158 1.1320 1.6874 1.3604 1.2910 1.2749 1.0366 1.7697 1.4750 1.1825 1.1899 1.9445 1.3030 2.0516 1.4939 1.5766 1.7754 1.6942 1.7541 2.0124 1.4840 1.6930 1.5120 1.6667 1.4262 1.5099 1.8356 1.8730 1.7423 1.6758 1.8060 2.1246 1.7595 2.7223 1.1285 1.1252 1.0273 1.0437 1.0423 1.0914 1.0930 1.0773 1.0865 1.0714 1.0619 1.0871 1.0895 1.0895 1.0888 1.0913 1.0913 1.1100 1.1096 1.0915 1.0952 0.0212 0.0482 0.0132 0.0991 0.0961 0.2004 0.1546 0.2919 0.5107 0.2074 0.2181 0.6802 0.4723 0.3207 0.7931 0.4099 0.2458 0.3260 0.8158 0.9453 1.0612 1.3017 1.3213 1.4881 1.3428 1.5569 1.0182 1.2646 1.0743 1.2710 1.0942 0.9390 0.7549 1.4905 0.9681 1.2509 0.8527 0.7384 1.1698 0.8647 1.0260 0.8553 0.7976 0.7887 0.8897 0.7252 1.0854 0.9268 0.8862 0.8866 0.7462 1.2811 1.0708 0.8696 0.8889 1.4533 0.9982 1.6190 1.2739 1.3847 1.5687 1.5142 1.6350 1.8814 1.3966 1.6027 1.4452 1.6280 1.4041 1.4999 1.8257 1.9234 1.8171 1.7592 1.9492 2.3027 1.9442 3.0327 1.4302 1.4295 3.6567 3.7459 3.7669 6.0829 6.1176 6.0599 6.1167 6.0380 5.9982 6.2103 6.2318 6.2733 6.2713 6.3430 6.3848 6.5254 6.5280 6.5005 6.7270 2.9881 1.8586 0.4118 1.6506 1.2274 1.2150 0.3135 3.2549 15.1387 0.0308 0.0020 1.3770 0.1483 0.1447 0.0419 0.1195 1.1746 5.5884 0.3836 1.6739 10.2880 0.6658 2.6117 2.8085 0.8951 0.3409 9.1348 3.7660 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