Gaussian 16 GINC-IRENE3273 ZOUBRITL TMP_F-H2 DZ ES64L-G16RevC.01 7-Jul-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 242.97500639999998 0 1 AuxInfo=1/0/N:23,27,31,35,4,5,15,3,6,13,14,2,1,11,12,39,42,43,22/E:(1,2,3,4)(10,11)(14,15)(17,18)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,16.4,19.4/rA:43nC3C3C3C3C3C3HHHHCCCCCHHHHHHN4CHHHCHHHCHHHCHHHB4HHFF/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s1s11s12;s11;s23;s23;s23;s11;s27;s27;s27;s12;s31;s31;s31;s12;s35;s35;s35;s2;s39;s22;s39;s39;/rC:.6844,.6807,-.0494;1.804,-.1431,.0457;3.0483,.4988,-.0065;3.1614,1.8753,-.151;2.0143,2.6606,-.2465;.761,2.0641,-.195;3.9444,-.109,.0687;4.1392,2.3418,-.191;2.0911,3.7353,-.3605;-.1267,2.6761,-.2674;-1.4177,.2206,1.3294;-1.3811,-.0973,-1.3369;-2.5603,-.8033,1.3345;-2.5265,-1.0977,-1.1338;-3.4079,-.7802,.0683;-3.1671,-.6087,2.2218;-2.1305,-1.805,1.4574;-3.1092,-1.1187,-2.0578;-2.0969,-2.0989,-1.0064;-4.201,-1.5263,.1477;-3.9014,.1884,-.0537;-.6249,-.0114,.0159;-.4547,-.093,2.4778;.0224,-1.068,2.3524;.3244,.6648,2.5701;-1.0308,-.1106,3.4051;-1.9382,1.6446,1.5008;-1.1241,2.3642,1.5702;-2.6338,1.9604,.7276;-2.4735,1.6719,2.4526;-1.8968,1.244,-1.8494;-1.0859,1.9494,-2.0227;-2.3671,1.0503,-2.8161;-2.6468,1.7035,-1.2102;-.387,-.6674,-2.3522;.0908,-1.5802,-1.988;-.9386,-.9086,-3.263;.3934,.0534,-2.6;1.7792,-1.7775,.1859;.6372,-2.2491,.34;-.3156,-.9956,.1383;2.3336,-2.3423,-.997;2.5735,-2.1527,1.3004; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=TMP_F-H2.log NProcShared=64 Mem=86GB Chk=TMP_F-H2_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 TMP_F-H2 DZ 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 22 23 23 23 27 27 27 31 31 31 35 35 35 39 39 39 2 6 22 3 39 4 7 5 8 6 9 10 13 22 23 27 14 22 31 35 15 16 17 15 18 19 20 21 41 24 25 26 28 29 30 32 33 34 36 37 38 40 42 43 1.3932 1.3932 1.4824 1.4011 1.6405 1.3887 1.0854 1.3935 1.0841 1.389 1.0834 1.0806 1.5342 1.5517 1.5312 1.5258 1.5342 1.5523 1.5257 1.5311 1.5239 1.0924 1.0969 1.524 1.0925 1.0969 1.0918 1.0939 1.0389 1.0927 1.0907 1.0918 1.0888 1.087 1.0923 1.0886 1.0924 1.0873 1.0928 1.0918 1.0908 1.2451 1.4233 1.4191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 22 22 23 14 14 14 22 22 31 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 1 1 1 11 11 12 11 11 11 24 24 25 11 11 11 28 28 29 12 12 12 32 32 33 12 12 12 36 36 37 2 2 2 40 40 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 6 22 22 3 39 39 4 7 7 5 8 8 6 9 9 5 10 10 22 23 27 23 27 27 22 31 35 31 35 35 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 41 12 41 41 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 40 42 43 42 43 43 123.3767 115.5103 121.1129 116.1133 125.6427 118.2357 122.0355 118.2974 119.6672 119.9087 120.2562 119.8351 119.8871 120.5211 119.5917 118.6779 121.6143 119.7077 106.4716 109.2199 111.6191 106.4317 114.1412 108.7485 106.5253 111.4286 109.2539 114.1257 106.3947 108.9097 113.6627 107.3059 108.5462 111.2957 108.9583 106.8163 113.6007 107.3838 108.5485 111.2617 108.9637 106.8321 109.3029 109.466 110.9164 109.583 110.9395 106.587 114.7613 114.6891 100.636 119.8072 101.1901 101.259 111.7918 111.7408 107.9646 108.5248 108.269 108.4388 111.6478 114.1738 106.7634 109.3793 107.1173 107.4007 111.7984 106.6695 114.0277 107.1422 109.4899 107.3493 111.9523 107.9045 111.6619 108.3264 108.3547 108.5361 113.6909 108.5649 108.7875 108.0534 108.4233 109.2516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 22 22 2 2 22 22 2 2 2 6 6 6 1 1 39 39 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 22 22 22 23 23 23 27 27 27 13 13 13 23 23 23 27 27 27 13 13 13 22 22 22 27 27 27 13 13 13 22 22 22 23 23 23 22 22 22 31 31 31 35 35 35 14 14 14 31 31 31 35 35 35 14 14 14 22 22 22 35 35 35 14 14 14 22 22 22 31 31 31 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14 14 14 14 14 14 14 14 14 2 2 2 2 6 6 6 6 22 22 22 22 22 22 3 3 3 3 39 39 39 39 39 39 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 3 39 3 39 5 10 5 10 11 12 41 11 12 41 4 7 4 7 40 42 43 40 42 43 5 8 5 8 6 9 6 9 1 10 1 10 15 16 17 15 16 17 15 16 17 1 12 41 1 12 41 1 12 41 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 15 18 19 15 18 19 15 18 19 1 11 41 1 11 41 1 11 41 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 21 0.3072 -178.6226 -179.6213 1.4489 -0.1179 179.9139 179.8067 -0.1614 108.5623 -106.8968 0.86 -71.368 73.1729 -179.0702 -0.3073 179.7434 178.7056 -1.2438 -6.9305 113.3589 -127.8484 174.1602 -65.5504 53.2424 0.1233 -179.8116 -179.9279 0.1371 0.082 -179.9393 -179.9828 -0.004 -0.0854 179.8834 179.9357 -0.0956 -52.8313 -176.3254 68.5775 -167.3803 69.1256 -45.9714 72.3342 -51.1599 -166.2569 -167.6703 49.7355 -60.3062 -51.2405 166.1652 56.1235 68.7194 -73.8748 176.0835 63.4283 -174.7147 -55.554 -51.1464 70.7106 -170.1287 -174.5407 -52.6837 66.477 175.8428 -59.4441 59.0817 -63.3702 61.3429 179.8687 55.2811 179.9942 -61.48 52.803 176.2695 -68.5735 -72.2584 51.2081 166.365 167.3532 -69.1803 45.9767 167.6245 -49.7558 60.2483 -68.9787 73.6409 -176.3549 51.1479 -166.2325 -56.2283 -178.3707 -61.5549 56.7589 60.927 177.7427 -63.9435 -57.7801 59.0357 177.3494 -63.87 55.2396 174.4349 50.7645 169.8741 -70.9306 174.211 -66.6794 52.5158 60.4017 -179.5676 -62.2306 -178.3071 -58.2764 59.0606 -60.777 59.2537 176.5907 -60.3576 179.6835 62.2608 178.3195 58.3606 -59.062 60.7866 -59.1722 -176.5949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 10 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00356 0.00365 0.00416 0.00447 0.00512 0.00670 0.00875 0.01249 0.01795 0.01996 0.02121 0.02173 0.02184 0.02200 0.02207 0.02215 0.02227 0.02419 0.03372 0.04138 0.04187 0.04664 0.04787 0.04909 0.05059 0.05099 0.05121 0.05280 0.05358 0.05433 0.05727 0.05768 0.05797 0.05930 0.05943 0.05973 0.06183 0.06329 0.06733 0.07261 0.07558 0.07712 0.07931 0.08073 0.08541 0.08563 0.09020 0.11893 0.13722 0.14598 0.14936 0.15154 0.15953 0.15974 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16040 0.16172 0.16325 0.16492 0.16808 0.17113 0.17994 0.21360 0.21990 0.22521 0.22648 0.23435 0.23778 0.24383 0.24551 0.25594 0.26754 0.28018 0.29061 0.29175 0.29324 0.29674 0.29876 0.30117 0.31349 0.32643 0.34004 0.34021 0.34170 0.34482 0.34514 0.34533 0.34544 0.34558 0.34572 0.34602 0.34613 0.34622 0.34698 0.34740 0.34878 0.35058 0.35167 0.35268 0.35385 0.35539 0.35663 0.35709 0.36970 0.37730 0.39447 0.41177 0.41740 0.42680 0.45640 0.46386 0.47188 0.47471 0.72818 -3.05769839e-07 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 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 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 2.63802 2.63405 2.79902 2.64707 3.10736 2.62655 2.05264 2.63372 2.05198 2.62623 2.05053 2.04557 2.90568 2.92761 2.89850 2.88726 2.90468 2.92474 2.88785 2.89683 2.88155 2.06745 2.07455 2.88192 2.06745 2.07457 2.06653 2.07066 1.97442 2.06497 2.06273 2.06579 2.06039 2.05728 2.06620 2.06058 2.06611 2.05751 2.06463 2.06607 2.06367 2.39136 2.67500 2.65278 2.15539 2.00410 2.12358 2.02243 2.17579 2.08445 2.13243 2.06414 2.08659 2.09371 2.09782 2.09165 2.09075 2.10459 2.08784 2.07157 2.12419 2.08743 1.85563 1.90373 1.94732 1.86623 1.99247 1.89530 1.85629 1.94649 1.90807 1.98805 1.86711 1.89513 1.98809 1.87723 1.89270 1.93766 1.90190 1.86161 1.98667 1.87719 1.89314 1.93694 1.90387 1.86145 1.91650 1.90999 1.93463 1.91087 1.93471 1.85609 2.00827 2.01370 1.73542 2.08527 1.75930 1.77597 1.95366 1.95036 1.88552 1.89244 1.88900 1.89100 1.95081 1.98966 1.86990 1.90476 1.86959 1.87339 1.95098 1.86990 1.99015 1.86921 1.90523 1.87250 1.96689 1.88436 1.94541 1.89395 1.88253 1.88872 1.94832 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0.00027 0.00029 0.00022 0.00022 0.00024 0.00017 0.00021 0.00023 0.00016 0.00032 0.00015 0.00020 0.00026 0.00009 0.00015 0.00039 0.00022 0.00027 -0.00005 -0.00008 -0.00012 0.00000 -0.00003 -0.00007 0.00019 0.00015 0.00011 -0.00003 0.00009 -0.00002 -0.00009 0.00003 -0.00008 -0.00002 0.00010 -0.00001 0.00004 0.00012 0.00020 0.00008 0.00016 0.00024 -0.00017 -0.00009 -0.00001 0.00017 0.00015 0.00006 0.00025 0.00023 0.00014 0.00033 0.00031 0.00022 0.00006 0.00005 0.00006 0.00005 0.00004 0.00005 0.00002 0.00001 0.00002 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00000 0.00002 0.00006 0.00005 0.00004 0.00005 0.00002 -0.00005 -0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00006 0.00012 -0.00007 -0.00002 -0.00004 0.00022 -0.00005 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00002 -0.00005 -0.00000 0.00001 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00003 -0.00000 0.00003 0.00002 -0.00010 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00005 0.00009 -0.00003 0.00005 -0.00000 -0.00004 0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00000 0.00010 -0.00001 -0.00007 -0.00003 -0.00008 -0.00014 0.00008 0.00029 -0.00012 0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00004 0.00004 0.00001 -0.00001 -0.00003 0.00003 -0.00004 0.00006 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00008 0.00011 -0.00012 0.00001 -0.00007 -0.00014 0.00010 -0.00000 -0.00004 -0.00005 0.00002 -0.00002 -0.00005 -0.00005 0.00014 -0.00005 0.00003 -0.00001 -0.00002 0.00008 -0.00002 0.00001 -0.00005 0.00001 0.00015 -0.00007 0.00001 -0.00007 0.00000 -0.00004 0.00029 -0.00018 -0.00008 -0.00007 -0.00006 0.00011 -0.00027 -0.00056 -0.00020 -0.00049 0.00018 0.00027 0.00010 0.00019 0.00009 0.00040 0.00022 0.00017 0.00048 0.00029 0.00015 0.00016 0.00043 0.00043 0.00007 0.00003 0.00001 -0.00023 -0.00026 -0.00029 0.00006 -0.00005 0.00005 -0.00005 -0.00016 -0.00019 -0.00006 -0.00009 0.00005 -0.00004 0.00008 -0.00001 0.00007 0.00006 0.00010 -0.00004 -0.00004 0.00000 0.00007 0.00006 0.00010 0.00028 -0.00009 0.00012 0.00029 -0.00007 0.00014 0.00027 -0.00009 0.00012 0.00014 0.00014 0.00008 0.00009 0.00009 0.00003 0.00008 0.00008 0.00002 0.00010 -0.00005 0.00001 0.00011 -0.00004 0.00002 0.00018 0.00003 0.00009 -0.00006 -0.00006 -0.00011 -0.00010 -0.00010 -0.00015 0.00020 0.00019 0.00014 -0.00026 0.00009 -0.00008 -0.00032 0.00003 -0.00014 -0.00023 0.00013 -0.00005 0.00035 0.00040 0.00046 0.00038 0.00043 0.00049 0.00005 0.00010 0.00016 0.00027 0.00023 0.00015 0.00032 0.00028 0.00020 0.00052 0.00048 0.00040 -0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00004 -0.00003 -0.00004 0.00000 -0.00003 0.00001 -0.00001 -0.00004 -0.00000 0.00004 0.00000 0.00004 2.63808 2.63409 2.79905 2.64712 3.10738 2.62650 2.05264 2.63370 2.05200 2.62621 2.05055 2.04556 2.90562 2.92773 2.89843 2.88724 2.90464 2.92496 2.88781 2.89683 2.88155 2.06748 2.07456 2.88192 2.06748 2.07459 2.06656 2.07068 1.97437 2.06497 2.06275 2.06582 2.06041 2.05730 2.06621 2.06059 2.06612 2.05754 2.06463 2.06610 2.06368 2.39126 2.67496 2.65278 2.15537 2.00412 2.12359 2.02238 2.17588 2.08442 2.13248 2.06414 2.08655 2.09371 2.09785 2.09162 2.09074 2.10456 2.08787 2.07160 2.12419 2.08740 1.85565 1.90370 1.94732 1.86633 1.99246 1.89524 1.85626 1.94641 1.90793 1.98814 1.86740 1.89500 1.98811 1.87726 1.89269 1.93764 1.90193 1.86156 1.98670 1.87720 1.89313 1.93692 1.90390 1.86141 1.91657 1.91000 1.93461 1.91085 1.93469 1.85608 2.00836 2.01381 1.73530 2.08528 1.75923 1.77583 1.95376 1.95035 1.88548 1.89238 1.88902 1.89097 1.95075 1.98961 1.87005 1.90471 1.86962 1.87338 1.95096 1.86998 1.99013 1.86923 1.90518 1.87252 1.96704 1.88429 1.94543 1.89388 1.88254 1.88869 1.94861 1.90617 1.91032 1.87594 1.89142 1.93135 0.01086 -3.09632 -3.11508 0.06093 -0.00170 3.13934 3.12319 -0.01895 1.87447 -1.87076 0.01229 -1.25178 1.28617 -3.11396 -0.01138 3.12310 3.09772 -0.05100 -0.27303 1.79915 -2.36718 2.90412 -1.30689 0.80997 0.00290 -3.13972 -3.13148 0.00909 0.00690 -3.13941 -3.13367 0.00320 -0.00745 3.13468 3.13881 -0.00224 -0.91899 -3.07431 1.20187 -2.92582 1.20204 -0.80497 1.26363 -0.89169 -2.89869 -2.87468 0.89687 -1.02711 -0.84261 2.92894 1.00496 1.25384 -1.25780 3.10141 1.10827 -3.04839 -0.96987 -0.89166 1.23486 -2.96980 -3.04934 -0.92281 1.15571 3.14025 -0.97283 1.09712 -1.03864 1.13147 -3.08177 1.04154 -3.07153 -1.00158 0.92232 3.07573 -1.20044 -1.25476 0.89865 2.90566 2.93278 -1.19700 0.81002 2.87454 -0.89889 1.01598 -1.25747 1.25229 -3.11603 0.83678 -2.93664 -1.02177 3.11205 -1.12842 0.94072 1.01074 3.05346 -1.16059 -1.06789 0.97482 3.04396 -1.14707 0.94435 3.01641 0.85624 2.94766 -1.26347 3.00920 -1.18257 0.88949 1.02494 3.12286 -1.11863 -3.13605 -1.03813 1.00357 -1.09079 1.00713 3.04883 -1.02617 -3.12357 1.11736 3.13646 1.03906 -1.00320 1.09061 -1.00679 -3.04905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000016 0.001677 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.519569e-07 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 22 23 23 23 27 27 27 31 31 31 35 35 35 39 39 39 2 6 22 3 39 4 7 5 8 6 9 10 13 22 23 27 14 22 31 35 15 16 17 15 18 19 20 21 41 24 25 26 28 29 30 32 33 34 36 37 38 40 42 43 1.396 1.3939 1.4812 1.4008 1.6443 1.3899 1.0862 1.3937 1.0859 1.3897 1.0851 1.0825 1.5376 1.5492 1.5338 1.5279 1.5371 1.5477 1.5282 1.5329 1.5248 1.094 1.0978 1.525 1.094 1.0978 1.0936 1.0957 1.0448 1.0927 1.0916 1.0932 1.0903 1.0887 1.0934 1.0904 1.0933 1.0888 1.0926 1.0933 1.092 1.2655 1.4155 1.4038 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 22 22 23 14 14 14 22 22 31 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 1 1 1 11 11 12 11 11 11 24 24 25 11 11 11 28 28 29 12 12 12 32 32 33 12 12 12 36 36 37 2 2 2 40 40 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 6 22 22 3 39 39 4 7 7 5 8 8 6 9 9 5 10 10 22 23 27 23 27 27 22 31 35 31 35 35 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 41 12 41 41 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 40 42 43 42 43 43 123.495 114.8264 121.6724 115.8768 124.6635 119.4304 122.1793 118.2667 119.5528 119.9607 120.1964 119.8429 119.7912 120.5839 119.6244 118.6924 121.7068 119.6007 106.32 109.0757 111.5733 106.9272 114.1599 108.593 106.3574 111.5257 109.3246 113.907 106.9775 108.5827 113.909 107.5573 108.4437 111.0199 108.971 106.6623 113.8278 107.555 108.4687 110.9787 109.0835 106.6534 109.8076 109.4345 110.8458 109.485 110.8508 106.3462 115.0657 115.3763 99.4322 119.4773 100.8003 101.7554 111.9365 111.7472 108.0322 108.4285 108.2315 108.3461 111.773 113.9989 107.1377 109.1348 107.1197 107.3373 111.783 107.1376 114.0274 107.098 109.1618 107.2866 112.6945 107.9658 111.464 108.5151 107.8613 108.2159 111.6308 109.226 109.4578 107.4879 108.3741 110.6517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 22 22 2 2 22 22 2 2 2 6 6 6 1 1 39 39 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 22 22 22 23 23 23 27 27 27 13 13 13 23 23 23 27 27 27 13 13 13 22 22 22 27 27 27 13 13 13 22 22 22 23 23 23 22 22 22 31 31 31 35 35 35 14 14 14 31 31 31 35 35 35 14 14 14 22 22 22 35 35 35 14 14 14 22 22 22 31 31 31 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14 14 14 14 14 14 14 14 2 2 2 2 6 6 6 6 22 22 22 22 22 22 3 3 3 3 39 39 39 39 39 39 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 3 39 3 39 5 10 5 10 11 12 41 11 12 41 4 7 4 7 40 42 43 40 42 43 5 8 5 8 6 9 6 9 1 10 1 10 15 16 17 15 16 17 15 16 17 1 12 41 1 12 41 1 12 41 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 15 18 19 15 18 19 15 18 19 1 11 41 1 11 41 1 11 41 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 0.638 -177.3736 -178.4695 3.5189 -0.1078 179.8553 178.9404 -1.0965 107.3942 -107.2097 0.6917 -71.7313 73.6649 -178.4338 -0.6607 178.9311 177.4615 -2.9467 -15.647 103.0815 -135.6297 166.4071 -74.8644 46.4245 0.1632 -179.8898 -179.4235 0.5235 0.4045 -179.8643 -179.5428 0.1885 -0.4297 179.6064 179.8365 -0.1275 -52.6581 -176.1486 68.8561 -167.6354 68.874 -46.1212 72.397 -51.0936 -166.0889 -164.7227 51.3919 -58.8558 -48.2947 167.8198 57.5721 71.8244 -72.0611 177.6912 63.4912 -174.6679 -55.5742 -51.0935 70.7475 -170.1588 -174.7187 -52.8778 66.2159 179.917 -55.7362 62.86 -59.5163 64.8305 -176.5733 59.6655 -175.9878 -57.3916 52.8483 176.2297 -68.774 -71.8867 51.4947 166.491 168.0249 -68.5937 46.4026 164.7138 -51.5077 58.2163 -72.0295 71.7489 -178.527 47.9571 -168.2644 -58.5404 178.2868 -64.677 53.873 57.8891 174.9253 -66.5247 -61.1889 55.8473 174.3973 -65.7373 54.0943 172.8192 49.0407 168.8723 -72.4028 172.3849 -67.7835 50.9414 58.7261 178.9274 -64.0913 -179.6829 -59.4817 57.4997 -62.4951 57.7061 174.6875 -58.7952 -178.9657 64.0193 179.7066 59.5361 -57.4789 62.4854 -57.6852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 7 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 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 5 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 9 No pseudopotential on this center. 43 9 No pseudopotential on this center. 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.97500639999998 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|43 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2 1.99682 0.67420 0.64713 0.75590 0.63795 0.44519 0.10544 0.13927 0.42794 0.00424 0.00520 0.00717 0.01797 0.01712 1.99688 0.68132 0.72802 0.81086 0.50532 0.54561 0.13977 0.21412 0.37246 0.00259 0.00581 0.00430 0.00694 0.01249 1.99656 0.68005 0.75426 0.75134 0.54852 0.52750 0.27547 0.20567 0.41902 0.00275 0.00339 0.00475 0.01148 0.01358 1.99656 0.67991 0.74546 0.75917 0.55296 0.49078 0.23079 0.19196 0.42334 0.00284 0.00307 0.00562 0.01121 0.01240 1.99651 0.67760 0.75447 0.74339 0.56535 0.50641 0.16757 0.27919 0.43463 0.00277 0.00653 0.00243 0.01316 0.01011 1.99660 0.67694 0.75527 0.74130 0.57646 0.47553 0.23440 0.19078 0.43287 0.00285 0.00394 0.00575 0.01069 0.01141 0.53184 0.31947 0.00552 0.00392 0.00252 0.53279 0.32357 0.00661 0.00277 0.00255 0.53246 0.32198 0.00191 0.00744 0.00274 0.53096 0.33078 0.00589 0.00386 0.00303 1.99756 0.65731 0.68442 0.72292 0.58833 0.52684 0.22214 0.25115 0.18155 0.01279 0.01522 0.00744 0.00957 0.01223 1.99757 0.65745 0.68908 0.72073 0.58653 0.52616 0.22444 0.25131 0.17928 0.01254 0.01503 0.00877 0.00896 0.01206 1.99694 0.64811 0.69396 0.69818 0.70905 0.58714 0.27070 0.29652 0.28962 0.00891 0.00965 0.00307 0.00546 0.00987 1.99694 0.64811 0.69376 0.69590 0.71161 0.58707 0.26840 0.29246 0.29586 0.00909 0.00964 0.00269 0.00572 0.00980 1.99689 0.64634 0.70183 0.71618 0.68462 0.58364 0.27763 0.35333 0.23803 0.01017 0.00937 0.00358 0.00303 0.01152 0.52726 0.32100 0.00371 0.00233 0.00528 0.52534 0.31876 0.00298 0.00608 0.00226 0.52722 0.32088 0.00359 0.00223 0.00551 0.52540 0.31868 0.00296 0.00613 0.00218 0.52822 0.31558 0.00436 0.00472 0.00215 0.52865 0.34034 0.00350 0.00575 0.00219 1.99755 0.76580 0.81641 0.87427 0.80044 0.86516 0.45285 0.47409 0.43344 0.01121 0.01137 0.00476 0.00893 0.00750 1.99662 0.64853 0.70839 0.72609 0.68603 0.61406 0.30431 0.36610 0.28688 0.00693 0.00870 0.00159 0.00329 0.00946 0.51953 0.30793 0.00344 0.00614 0.00219 0.52278 0.31493 0.00468 0.00465 0.00222 0.52401 0.32497 0.00340 0.00236 0.00566 1.99656 0.64888 0.71574 0.68913 0.71855 0.60287 0.33365 0.25901 0.35462 0.00663 0.00791 0.00213 0.00443 0.00910 0.52353 0.32284 0.00489 0.00447 0.00244 0.52711 0.33493 0.00470 0.00244 0.00478 0.52277 0.31934 0.00323 0.00221 0.00604 1.99656 0.64886 0.71558 0.69520 0.71215 0.60286 0.33266 0.26924 0.34628 0.00607 0.00675 0.00409 0.00353 0.00981 0.52352 0.32329 0.00485 0.00444 0.00249 0.52274 0.31895 0.00305 0.00228 0.00614 0.52745 0.33582 0.00493 0.00287 0.00410 1.99664 0.64757 0.70804 0.72316 0.69117 0.61773 0.29815 0.35885 0.30299 0.00477 0.00871 0.00422 0.00247 0.00959 0.51555 0.30598 0.00413 0.00565 0.00260 0.52440 0.32857 0.00331 0.00265 0.00547 0.52308 0.31829 0.00453 0.00450 0.00248 1.99581 0.50291 0.47834 0.51220 0.39521 0.10104 0.10575 0.14558 0.03260 0.03548 0.03075 0.02710 0.02773 0.01139 0.53789 0.72813 0.00295 0.00185 0.00101 0.47481 0.20131 0.00677 0.01676 0.00376 1.99730 0.92080 1.13813 1.13296 1.05209 1.02822 0.73171 0.72706 0.66016 0.00302 0.00202 0.00260 0.00081 0.00061 1.99730 0.92101 1.09727 1.14098 1.08712 1.02141 0.69668 0.73392 0.69299 0.00205 0.00286 0.00166 0.00147 0.00132 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 C C C C C C H H H H C C C C C H H H H H H N C H H H C H H H C H H H C H H H B H H F F 0.118473 -0.026510 -0.194339 -0.106057 -0.160091 -0.114813 0.136734 0.131699 0.133463 0.125489 0.110524 0.110101 -0.227163 -0.227050 -0.236159 0.140413 0.144587 0.140577 0.144640 0.144963 0.119570 -0.523791 -0.366981 0.160778 0.150748 0.139594 -0.349228 0.141842 0.126040 0.146412 -0.349636 0.141409 0.146833 0.124830 -0.374055 0.166086 0.135595 0.147118 0.598128 -0.271828 0.296590 -0.397502 -0.398033 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 68 69 70 71 72 73 74 75 76 77 O O O O O V V V V V -0.396990 -0.382272 -0.329039 -0.320631 -0.315639 0.059361 0.066295 0.133496 0.143060 0.161618 3.127939 2.277837 1.187109 1.456967 1.684423 1.369413 1.393047 1.098677 1.397729 1.096284 8.597009426862D+02 -8.9641 6.5444 -0.2402 11.1014 -112.9312 -122.5880 -111.4206 15.8005 -1.3049 0.5887 2.7154 -6.9414 4.2260 15.8005 -1.3049 0.5887 -6.6578 30.1485 3.7993 -23.6704 28.7604 -2.5780 -22.8732 -2.4982 -2.1447 -0.1061 -2902.4698 -1547.6767 -1205.7236 51.5798 -14.3934 41.0351 -17.0046 0.9713 2.3568 -791.1622 -720.7929 -493.1045 6.1940 -8.6044 -13.6117 0 -865.2260143 6.505E-9 1.675E-5 2.0188235,-5.1607699,3.1419464,11.7473026,-0.9701789,0.4376565 C01 [X(C15H24B1F2N1)] -3.5267375 2.5747788 -0.0944962 -0.000019340 -0.000015957 -0.000000234 0.000029125 -0.000043231 -0.000018696 0.000005403 0.000046253 0.000000269 -0.000005893 -0.000037526 0.000004461 -0.000012209 -0.000009019 -0.000001444 0.000026476 0.000028323 0.000012685 0.000003064 0.000001290 -0.000005977 0.000005578 0.000005168 0.000002042 0.000008035 0.000003880 0.000005573 0.000015724 0.000001097 0.000017383 -0.000012967 -0.000018161 0.000024097 0.000002426 0.000003323 -0.000014139 0.000018357 0.000025841 -0.000010389 0.000013036 0.000021310 -0.000000453 0.000014772 -0.000008139 -0.000001048 -0.000009747 -0.000001901 0.000007574 -0.000001858 -0.000000308 0.000004807 -0.000007215 -0.000001766 -0.000010306 0.000001974 -0.000002546 -0.000006189 -0.000007833 -0.000003438 -0.000004019 -0.000003103 0.000005420 -0.000003525 -0.000006570 0.000058918 0.000030920 -0.000029815 -0.000006265 -0.000036158 0.000009428 0.000003665 0.000003456 0.000007040 0.000002248 0.000001519 -0.000009443 0.000004347 0.000006321 0.000009829 -0.000022409 0.000035892 0.000005988 0.000002574 -0.000008738 -0.000005065 0.000003715 -0.000014390 -0.000005907 0.000011852 -0.000003936 0.000006801 -0.000041293 -0.000040105 -0.000010925 -0.000005710 -0.000007615 -0.000001722 0.000006314 -0.000001033 -0.000002811 0.000008417 0.000013219 -0.000026658 -0.000006434 0.000006254 -0.000002130 -0.000001483 -0.000020320 -0.000005269 -0.000001763 -0.000007394 0.000006323 0.000002964 -0.000005835 0.000016237 -0.000033897 0.000023815 0.000025646 -0.000038120 0.000001091 0.000005326 0.000006529 -0.000007306 -0.000027048 0.000034521 0.000028723 -0.000023060 0.000011400 -0.000000851 242.97500639999998 AuxInfo=1/0/N:23,27,31,35,4,5,15,3,6,13,14,2,1,11,12,39,42,43,22/E:(1,2,3,4)(10,11)(14,15)(17,18)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,16.4,19.4/rA:43nC3C3C3C3C3C3HHHHCCCCCHHHHHHN4CHHHCHHHCHHHCHHHB4HHFF/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s1s11s12;s11;s23;s23;s23;s11;s27;s27;s27;s12;s31;s31;s31;s12;s35;s35;s35;s2;s39;s22;s39;s39;/rC:.6997,.6867,-.0565;1.8008,-.1633,.061;3.0568,.4565,.0375;3.2013,1.8312,-.1081;2.0734,2.6402,-.2332;.807,2.0687,-.2033;3.94,-.1668,.1439;4.191,2.2777,-.1238;2.1745,3.7143,-.3496;-.0671,2.7007,-.2944;-1.4107,.2421,1.317;-1.3778,-.0862,-1.3375;-2.5197,-.8228,1.3437;-2.4869,-1.1304,-1.1325;-3.3718,-.8594,.0797;-3.1365,-.6348,2.2275;-2.0535,-1.8061,1.4884;-3.0806,-1.1658,-2.0507;-2.0192,-2.1174,-1.0219;-4.121,-1.651,.1687;-3.9264,.0775,-.0439;-.617,.0112,.0068;-.4413,-.0146,2.4776;.0705,-.9749,2.3772;.3121,.7713,2.5566;-1.0202,-.0308,3.4048;-1.9819,1.6517,1.462;-1.1981,2.4094,1.445;-2.7367,1.9023,.7186;-2.4607,1.706,2.4435;-1.9452,1.246,-1.8259;-1.1654,1.999,-1.9441;-2.3746,1.0698,-2.8159;-2.7376,1.6479,-1.1965;-.3802,-.6038,-2.38;.1657,-1.4867,-2.039;-.9405,-.8684,-3.2807;.3526,.1609,-2.6461;1.71,-1.8012,.1735;.5385,-2.185,.4591;-.2975,-.9742,.1424;2.0528,-2.3739,-1.0748;2.5802,-2.2498,1.1796; Gaussian 16 GINC-IRENE3273 ZOUBRITL TMP_F-H2 DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/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 0 242.97500639999998 AuxInfo=1/0/N:23,27,31,35,4,5,15,3,6,13,14,2,1,11,12,39,42,43,22/E:(1,2,3,4)(10,11)(14,15)(17,18)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,16.4,19.4/rA:43nC3C3C3C3C3C3HHHHCCCCCHHHHHHN4CHHHCHHHCHHHCHHHB4HHFF/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s1s11s12;s11;s23;s23;s23;s11;s27;s27;s27;s12;s31;s31;s31;s12;s35;s35;s35;s2;s39;s22;s39;s39;/rC:.6997,.6867,-.0565;1.8008,-.1633,.061;3.0568,.4565,.0375;3.2013,1.8312,-.1081;2.0734,2.6402,-.2332;.807,2.0687,-.2033;3.94,-.1668,.1439;4.191,2.2777,-.1238;2.1745,3.7143,-.3496;-.0671,2.7007,-.2944;-1.4107,.2421,1.317;-1.3778,-.0862,-1.3375;-2.5197,-.8228,1.3437;-2.4869,-1.1304,-1.1325;-3.3718,-.8594,.0797;-3.1365,-.6348,2.2275;-2.0535,-1.8061,1.4884;-3.0806,-1.1658,-2.0507;-2.0192,-2.1174,-1.0219;-4.121,-1.651,.1687;-3.9264,.0775,-.0439;-.617,.0112,.0068;-.4413,-.0146,2.4776;.0705,-.9749,2.3772;.3121,.7713,2.5566;-1.0202,-.0308,3.4048;-1.9819,1.6517,1.462;-1.1981,2.4094,1.445;-2.7367,1.9023,.7186;-2.4607,1.706,2.4435;-1.9452,1.246,-1.8259;-1.1654,1.999,-1.9441;-2.3746,1.0698,-2.8159;-2.7376,1.6479,-1.1965;-.3802,-.6038,-2.38;.1657,-1.4867,-2.039;-.9405,-.8684,-3.2807;.3526,.1609,-2.6461;1.71,-1.8012,.1735;.5385,-2.185,.4591;-.2975,-.9742,.1424;2.0528,-2.3739,-1.0748;2.5802,-2.2498,1.1796; TMP_F-H2 DZ 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 22 23 23 23 27 27 27 31 31 31 35 35 35 39 39 39 2 6 22 3 39 4 7 5 8 6 9 10 13 22 23 27 14 22 31 35 15 16 17 15 18 19 20 21 41 24 25 26 28 29 30 32 33 34 36 37 38 40 42 43 1.396 1.3939 1.4812 1.4008 1.6443 1.3899 1.0862 1.3937 1.0859 1.3897 1.0851 1.0825 1.5376 1.5492 1.5338 1.5279 1.5371 1.5477 1.5282 1.5329 1.5248 1.094 1.0978 1.525 1.094 1.0978 1.0936 1.0957 1.0448 1.0927 1.0916 1.0932 1.0903 1.0887 1.0934 1.0904 1.0933 1.0888 1.0926 1.0933 1.092 1.2655 1.4155 1.4038 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 22 22 23 14 14 14 22 22 31 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 1 1 1 11 11 12 11 11 11 24 24 25 11 11 11 28 28 29 12 12 12 32 32 33 12 12 12 36 36 37 2 2 2 40 40 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 6 22 22 3 39 39 4 7 7 5 8 8 6 9 9 5 10 10 22 23 27 23 27 27 22 31 35 31 35 35 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 41 12 41 41 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 40 42 43 42 43 43 123.495 114.8264 121.6724 115.8768 124.6635 119.4304 122.1793 118.2667 119.5528 119.9607 120.1964 119.8429 119.7912 120.5839 119.6244 118.6924 121.7068 119.6007 106.32 109.0757 111.5733 106.9272 114.1599 108.593 106.3574 111.5257 109.3246 113.907 106.9775 108.5827 113.909 107.5573 108.4437 111.0199 108.971 106.6623 113.8278 107.555 108.4687 110.9787 109.0835 106.6534 109.8076 109.4345 110.8458 109.485 110.8508 106.3462 115.0657 115.3763 99.4322 119.4773 100.8003 101.7554 111.9365 111.7472 108.0322 108.4285 108.2315 108.3461 111.773 113.9989 107.1377 109.1348 107.1197 107.3373 111.783 107.1376 114.0274 107.098 109.1618 107.2866 112.6945 107.9658 111.464 108.5151 107.8613 108.2159 111.6308 109.226 109.4578 107.4879 108.3741 110.6517 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 22 22 2 2 22 22 2 2 2 6 6 6 1 1 39 39 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 22 22 22 23 23 23 27 27 27 13 13 13 23 23 23 27 27 27 13 13 13 22 22 22 27 27 27 13 13 13 22 22 22 23 23 23 22 22 22 31 31 31 35 35 35 14 14 14 31 31 31 35 35 35 14 14 14 22 22 22 35 35 35 14 14 14 22 22 22 31 31 31 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14 14 14 14 14 14 14 14 14 2 2 2 2 6 6 6 6 22 22 22 22 22 22 3 3 3 3 39 39 39 39 39 39 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 3 39 3 39 5 10 5 10 11 12 41 11 12 41 4 7 4 7 40 42 43 40 42 43 5 8 5 8 6 9 6 9 1 10 1 10 15 16 17 15 16 17 15 16 17 1 12 41 1 12 41 1 12 41 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 15 18 19 15 18 19 15 18 19 1 11 41 1 11 41 1 11 41 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 21 0.638 -177.3736 -178.4695 3.5189 -0.1078 179.8553 178.9404 -1.0965 107.3942 -107.2097 0.6917 -71.7313 73.6649 -178.4338 -0.6607 178.9311 177.4615 -2.9467 -15.647 103.0815 -135.6297 166.4071 -74.8644 46.4245 0.1632 -179.8898 -179.4235 0.5235 0.4045 -179.8643 -179.5428 0.1885 -0.4297 179.6064 179.8365 -0.1275 -52.6581 -176.1486 68.8561 -167.6354 68.874 -46.1212 72.397 -51.0936 -166.0889 -164.7227 51.3919 -58.8558 -48.2947 167.8198 57.5721 71.8244 -72.0611 177.6912 63.4912 -174.6679 -55.5742 -51.0935 70.7475 -170.1588 -174.7187 -52.8778 66.2159 179.917 -55.7362 62.86 -59.5163 64.8305 -176.5733 59.6655 -175.9878 -57.3916 52.8483 176.2297 -68.774 -71.8867 51.4947 166.491 168.0249 -68.5937 46.4026 164.7138 -51.5077 58.2163 -72.0295 71.7489 -178.527 47.9571 -168.2644 -58.5404 178.2868 -64.677 53.873 57.8891 174.9253 -66.5247 -61.1889 55.8473 174.3973 -65.7373 54.0943 172.8192 49.0407 168.8723 -72.4028 172.3849 -67.7835 50.9414 58.7261 178.9274 -64.0913 -179.6829 -59.4817 57.4997 -62.4951 57.7061 174.6875 -58.7952 -178.9657 64.0193 179.7066 59.5361 -57.4789 62.4854 -57.6852 -174.7001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00138 0.00165 0.00260 0.00432 0.00452 0.00570 0.00651 0.01176 0.01217 0.01735 0.01770 0.01991 0.02090 0.02161 0.02321 0.02527 0.02614 0.02718 0.02972 0.03490 0.03917 0.03932 0.04046 0.04319 0.04329 0.04469 0.04491 0.04630 0.04659 0.04705 0.04822 0.04859 0.05080 0.05121 0.05340 0.05386 0.06066 0.06088 0.06576 0.06699 0.06872 0.07225 0.07360 0.07664 0.07867 0.08411 0.08849 0.09677 0.10528 0.11204 0.11746 0.12209 0.12392 0.12436 0.12607 0.12666 0.12915 0.13200 0.14001 0.14302 0.14331 0.14890 0.15087 0.15213 0.15650 0.15700 0.15756 0.16067 0.16485 0.16731 0.17285 0.17805 0.18351 0.18738 0.19397 0.19623 0.21408 0.22029 0.24430 0.25077 0.25191 0.27198 0.27914 0.28169 0.28419 0.28731 0.28823 0.29058 0.29756 0.31198 0.32477 0.33230 0.33547 0.33749 0.34030 0.34456 0.34478 0.34683 0.34723 0.34769 0.34779 0.34934 0.35013 0.35063 0.35096 0.35127 0.35450 0.35539 0.35715 0.35844 0.36200 0.36411 0.36607 0.36816 0.37292 0.37651 0.40067 0.40932 0.44352 0.47529 0.49095 0.52319 0.74108 Angle between quadratic step and forces= 66.76 degrees. 1 2 0.00042303 0.00000011 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.63802 2.63405 2.79902 2.64707 3.10736 2.62655 2.05264 2.63372 2.05198 2.62623 2.05053 2.04557 2.90568 2.92761 2.89850 2.88726 2.90468 2.92474 2.88785 2.89683 2.88155 2.06745 2.07455 2.88192 2.06745 2.07457 2.06653 2.07066 1.97442 2.06497 2.06273 2.06579 2.06039 2.05728 2.06620 2.06058 2.06611 2.05751 2.06463 2.06607 2.06367 2.39136 2.67500 2.65278 2.15539 2.00410 2.12358 2.02243 2.17579 2.08445 2.13243 2.06414 2.08659 2.09371 2.09782 2.09165 2.09075 2.10459 2.08784 2.07157 2.12419 2.08743 1.85563 1.90373 1.94732 1.86623 1.99247 1.89530 1.85629 1.94649 1.90807 1.98805 1.86711 1.89513 1.98809 1.87723 1.89270 1.93766 1.90190 1.86161 1.98667 1.87719 1.89314 1.93694 1.90387 1.86145 1.91650 1.90999 1.93463 1.91087 1.93471 1.85609 2.00827 2.01370 1.73542 2.08527 1.75930 1.77597 1.95366 1.95036 1.88552 1.89244 1.88900 1.89100 1.95081 1.98966 1.86990 1.90476 1.86959 1.87339 1.95098 1.86990 1.99015 1.86921 1.90523 1.87250 1.96689 1.88436 1.94541 1.89395 1.88253 1.88872 1.94832 1.90635 1.91040 1.87602 1.89149 1.93124 0.01113 -3.09575 -3.11488 0.06142 -0.00188 3.13907 3.12310 -0.01914 1.87438 -1.87116 0.01207 -1.25195 1.28569 -3.11426 -0.01153 3.12294 3.09729 -0.05143 -0.27309 1.79911 -2.36718 2.90435 -1.30663 0.81026 0.00285 -3.13967 -3.13153 0.00914 0.00706 -3.13922 -3.13361 0.00329 -0.00750 3.13472 3.13874 -0.00222 -0.91906 -3.07437 1.20177 -2.92579 1.20208 -0.80497 1.26357 -0.89175 -2.89880 -2.87495 0.89696 -1.02723 -0.84290 2.92901 1.00482 1.25357 -1.25770 3.10130 1.10813 -3.04853 -0.96995 -0.89175 1.23478 -2.96983 -3.04942 -0.92289 1.15569 3.14014 -0.97278 1.09711 -1.03876 1.13150 -3.08179 1.04136 -3.07157 -1.00167 0.92238 3.07579 -1.20033 -1.25466 0.89875 2.90582 2.93259 -1.19719 0.80988 2.87480 -0.89898 1.01607 -1.25715 1.25226 -3.11588 0.83701 -2.93677 -1.02172 3.11169 -1.12883 0.94026 1.01036 3.05302 -1.16107 -1.06795 0.97472 3.04381 -1.14733 0.94412 3.01626 0.85592 2.94738 -1.26367 3.00868 -1.18305 0.88909 1.02496 3.12287 -1.11860 -3.13606 -1.03815 1.00356 -1.09075 1.00716 3.04887 -1.02617 -3.12354 1.11735 3.13647 1.03910 -1.00320 1.09058 -1.00680 -3.04909 0.00007 0.00003 0.00002 0.00002 0.00003 -0.00003 -0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00003 -0.00001 -0.00002 0.00010 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00006 -0.00004 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00003 0.00006 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00008 -0.00004 -0.00002 -0.00002 -0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 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 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0.00004 -0.00002 -0.00005 0.00013 -0.00003 0.00003 -0.00010 0.00003 0.00015 -0.00012 0.00005 -0.00005 -0.00000 -0.00004 0.00032 -0.00021 -0.00011 -0.00009 -0.00008 0.00018 -0.00036 -0.00070 -0.00032 -0.00066 0.00022 0.00025 0.00018 0.00020 0.00013 0.00045 0.00025 0.00017 0.00049 0.00029 0.00022 0.00024 0.00054 0.00056 0.00010 0.00006 0.00007 -0.00025 -0.00029 -0.00028 0.00005 -0.00005 0.00003 -0.00007 -0.00020 -0.00024 -0.00010 -0.00014 0.00007 0.00005 0.00011 0.00008 0.00007 0.00008 0.00013 0.00007 0.00008 0.00013 0.00006 0.00006 0.00012 0.00035 -0.00001 0.00021 0.00039 0.00004 0.00026 0.00033 -0.00003 0.00019 0.00009 0.00006 -0.00001 0.00008 0.00004 -0.00002 0.00014 0.00011 0.00004 0.00044 0.00026 0.00031 0.00044 0.00026 0.00031 0.00038 0.00020 0.00025 -0.00008 -0.00009 -0.00015 -0.00004 -0.00006 -0.00012 0.00013 0.00012 0.00006 -0.00036 0.00003 -0.00017 -0.00037 0.00001 -0.00018 -0.00032 0.00007 -0.00013 0.00051 0.00061 0.00072 0.00057 0.00066 0.00078 0.00032 0.00041 0.00052 0.00030 0.00026 0.00016 0.00031 0.00027 0.00018 0.00040 0.00036 0.00027 -0.00010 -0.00005 -0.00008 -0.00006 -0.00001 -0.00004 -0.00015 -0.00010 -0.00012 0.00008 0.00001 0.00008 0.00005 -0.00002 0.00005 0.00012 0.00006 0.00012 0.00007 0.00007 0.00002 0.00006 0.00009 -0.00008 0.00000 0.00001 0.00002 -0.00005 0.00001 -0.00001 -0.00009 0.00013 -0.00012 -0.00003 -0.00005 0.00022 -0.00007 -0.00004 0.00000 0.00004 0.00001 -0.00002 0.00003 0.00001 0.00002 0.00002 -0.00005 0.00000 0.00003 0.00003 0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00004 -0.00001 0.00003 0.00003 -0.00010 -0.00008 -0.00005 -0.00001 0.00002 -0.00001 -0.00008 0.00009 -0.00000 0.00006 0.00000 -0.00007 0.00002 0.00003 -0.00005 -0.00002 -0.00004 0.00006 0.00003 -0.00001 -0.00002 -0.00000 0.00005 0.00003 -0.00002 -0.00003 -0.00003 -0.00005 0.00002 -0.00012 -0.00001 0.00025 -0.00009 0.00004 0.00003 0.00000 -0.00004 0.00003 -0.00006 0.00006 0.00002 -0.00002 -0.00005 0.00004 -0.00005 0.00009 0.00002 -0.00002 -0.00001 -0.00006 -0.00002 0.00015 0.00006 -0.00012 0.00000 -0.00009 -0.00013 0.00012 -0.00001 -0.00003 -0.00009 0.00004 -0.00003 -0.00003 -0.00007 0.00017 -0.00007 0.00004 -0.00002 -0.00005 0.00013 -0.00003 0.00003 -0.00010 0.00003 0.00015 -0.00012 0.00005 -0.00005 -0.00000 -0.00004 0.00032 -0.00021 -0.00011 -0.00009 -0.00008 0.00018 -0.00036 -0.00070 -0.00032 -0.00066 0.00022 0.00025 0.00018 0.00020 0.00013 0.00045 0.00025 0.00017 0.00049 0.00029 0.00022 0.00024 0.00054 0.00056 0.00010 0.00006 0.00007 -0.00025 -0.00029 -0.00028 0.00005 -0.00005 0.00003 -0.00007 -0.00020 -0.00024 -0.00010 -0.00014 0.00007 0.00005 0.00011 0.00008 0.00007 0.00008 0.00013 0.00007 0.00008 0.00013 0.00006 0.00006 0.00012 0.00035 -0.00001 0.00021 0.00039 0.00004 0.00026 0.00033 -0.00003 0.00019 0.00009 0.00006 -0.00001 0.00008 0.00004 -0.00002 0.00014 0.00011 0.00004 0.00044 0.00026 0.00031 0.00044 0.00026 0.00031 0.00038 0.00020 0.00025 -0.00008 -0.00009 -0.00015 -0.00004 -0.00006 -0.00012 0.00013 0.00012 0.00006 -0.00036 0.00003 -0.00017 -0.00037 0.00001 -0.00018 -0.00032 0.00007 -0.00013 0.00051 0.00061 0.00072 0.00057 0.00066 0.00078 0.00032 0.00041 0.00052 0.00030 0.00026 0.00016 0.00031 0.00027 0.00018 0.00040 0.00036 0.00027 -0.00010 -0.00005 -0.00008 -0.00006 -0.00001 -0.00004 -0.00015 -0.00010 -0.00012 0.00008 0.00001 0.00008 0.00005 -0.00002 0.00005 0.00012 0.00006 0.00012 2.63809 2.63411 2.79903 2.64714 3.10746 2.62646 2.05264 2.63372 2.05200 2.62618 2.05054 2.04556 2.90559 2.92774 2.89838 2.88724 2.90463 2.92497 2.88778 2.89679 2.88155 2.06748 2.07456 2.88190 2.06748 2.07459 2.06656 2.07068 1.97437 2.06498 2.06276 2.06582 2.06040 2.05732 2.06620 2.06059 2.06610 2.05755 2.06463 2.06610 2.06369 2.39125 2.67492 2.65273 2.15539 2.00411 2.12357 2.02235 2.17588 2.08445 2.13250 2.06414 2.08652 2.09373 2.09785 2.09160 2.09073 2.10455 2.08790 2.07160 2.12417 2.08741 1.85563 1.90378 1.94735 1.86621 1.99244 1.89528 1.85623 1.94651 1.90795 1.98804 1.86736 1.89503 1.98812 1.87726 1.89270 1.93762 1.90193 1.86155 1.98673 1.87721 1.89312 1.93689 1.90390 1.86140 1.91660 1.91001 1.93460 1.91086 1.93466 1.85607 2.00842 2.01376 1.73530 2.08528 1.75921 1.77583 1.95378 1.95035 1.88549 1.89234 1.88904 1.89096 1.95078 1.98958 1.87008 1.90469 1.86963 1.87337 1.95093 1.87004 1.99012 1.86925 1.90513 1.87254 1.96704 1.88424 1.94546 1.89390 1.88253 1.88868 1.94864 1.90614 1.91029 1.87593 1.89141 1.93142 0.01078 -3.09645 -3.11520 0.06076 -0.00166 3.13931 3.12327 -0.01894 1.87451 -1.87072 0.01232 -1.25178 1.28618 -3.11397 -0.01131 3.12318 3.09783 -0.05087 -0.27299 1.79917 -2.36711 2.90411 -1.30692 0.80998 0.00290 -3.13972 -3.13150 0.00907 0.00686 -3.13946 -3.13371 0.00315 -0.00743 3.13477 3.13885 -0.00214 -0.91898 -3.07429 1.20190 -2.92572 1.20216 -0.80483 1.26362 -0.89169 -2.89868 -2.87461 0.89695 -1.02702 -0.84251 2.92905 1.00508 1.25390 -1.25773 3.10149 1.10822 -3.04847 -0.96996 -0.89167 1.23482 -2.96985 -3.04928 -0.92279 1.15572 3.14058 -0.97252 1.09742 -1.03832 1.13177 -3.08148 1.04174 -3.07137 -1.00143 0.92230 3.07570 -1.20048 -1.25470 0.89870 2.90570 2.93272 -1.19706 0.80994 2.87444 -0.89895 1.01590 -1.25753 1.25227 -3.11607 0.83669 -2.93670 -1.02185 3.11220 -1.12822 0.94098 1.01093 3.05369 -1.16030 -1.06763 0.97513 3.04433 -1.14703 0.94438 3.01643 0.85624 2.94765 -1.26349 3.00909 -1.18268 0.88936 1.02486 3.12282 -1.11868 -3.13612 -1.03816 1.00352 -1.09089 1.00707 3.04875 -1.02609 -3.12353 1.11743 3.13653 1.03908 -1.00314 1.09070 -1.00674 -3.04897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000016 0.001768 0.000423 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.582361e-07 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 22 23 23 23 27 27 27 31 31 31 35 35 35 39 39 39 2 6 22 3 39 4 7 5 8 6 9 10 13 22 23 27 14 22 31 35 15 16 17 15 18 19 20 21 41 24 25 26 28 29 30 32 33 34 36 37 38 40 42 43 1.396 1.3939 1.4812 1.4008 1.6443 1.3899 1.0862 1.3937 1.0859 1.3897 1.0851 1.0825 1.5376 1.5492 1.5338 1.5279 1.5371 1.5477 1.5282 1.5329 1.5248 1.094 1.0978 1.525 1.094 1.0978 1.0936 1.0957 1.0448 1.0927 1.0916 1.0932 1.0903 1.0887 1.0934 1.0904 1.0933 1.0888 1.0926 1.0933 1.092 1.2655 1.4155 1.4038 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 22 22 23 14 14 14 22 22 31 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 1 1 1 11 11 12 11 11 11 24 24 25 11 11 11 28 28 29 12 12 12 32 32 33 12 12 12 36 36 37 2 2 2 40 40 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 6 22 22 3 39 39 4 7 7 5 8 8 6 9 9 5 10 10 22 23 27 23 27 27 22 31 35 31 35 35 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 41 12 41 41 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 40 42 43 42 43 43 123.495 114.8264 121.6724 115.8768 124.6635 119.4304 122.1793 118.2667 119.5528 119.9607 120.1964 119.8429 119.7912 120.5839 119.6244 118.6924 121.7068 119.6007 106.32 109.0757 111.5733 106.9272 114.1599 108.593 106.3574 111.5257 109.3246 113.907 106.9775 108.5827 113.909 107.5573 108.4437 111.0199 108.971 106.6623 113.8278 107.555 108.4687 110.9787 109.0835 106.6534 109.8076 109.4345 110.8458 109.485 110.8508 106.3462 115.0657 115.3763 99.4322 119.4773 100.8003 101.7554 111.9365 111.7472 108.0322 108.4285 108.2315 108.3461 111.773 113.9989 107.1377 109.1348 107.1197 107.3373 111.783 107.1376 114.0274 107.098 109.1618 107.2866 112.6945 107.9658 111.464 108.5151 107.8613 108.2159 111.6308 109.226 109.4578 107.4879 108.3741 110.6517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 22 22 2 2 22 22 2 2 2 6 6 6 1 1 39 39 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 22 22 22 23 23 23 27 27 27 13 13 13 23 23 23 27 27 27 13 13 13 22 22 22 27 27 27 13 13 13 22 22 22 23 23 23 22 22 22 31 31 31 35 35 35 14 14 14 31 31 31 35 35 35 14 14 14 22 22 22 35 35 35 14 14 14 22 22 22 31 31 31 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14 14 14 14 14 14 14 14 2 2 2 2 6 6 6 6 22 22 22 22 22 22 3 3 3 3 39 39 39 39 39 39 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 3 39 3 39 5 10 5 10 11 12 41 11 12 41 4 7 4 7 40 42 43 40 42 43 5 8 5 8 6 9 6 9 1 10 1 10 15 16 17 15 16 17 15 16 17 1 12 41 1 12 41 1 12 41 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 15 18 19 15 18 19 15 18 19 1 11 41 1 11 41 1 11 41 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 0.638 -177.3736 -178.4695 3.5189 -0.1078 179.8553 178.9404 -1.0965 107.3942 -107.2097 0.6917 -71.7313 73.6649 -178.4338 -0.6607 178.9311 177.4615 -2.9467 -15.647 103.0815 -135.6297 166.4071 -74.8644 46.4245 0.1632 -179.8898 -179.4235 0.5235 0.4045 -179.8643 -179.5428 0.1885 -0.4297 179.6064 179.8365 -0.1275 -52.6581 -176.1486 68.8561 -167.6354 68.874 -46.1212 72.397 -51.0936 -166.0889 -164.7227 51.3919 -58.8558 -48.2947 167.8198 57.5721 71.8244 -72.0611 177.6912 63.4912 -174.6679 -55.5742 -51.0935 70.7475 -170.1588 -174.7187 -52.8778 66.2159 179.917 -55.7362 62.86 -59.5163 64.8305 -176.5733 59.6655 -175.9878 -57.3916 52.8483 176.2297 -68.774 -71.8867 51.4947 166.491 168.0249 -68.5937 46.4026 164.7138 -51.5077 58.2163 -72.0295 71.7489 -178.527 47.9571 -168.2644 -58.5404 178.2868 -64.677 53.873 57.8891 174.9253 -66.5247 -61.1889 55.8473 174.3973 -65.7373 54.0943 172.8192 49.0407 168.8723 -72.4028 172.3849 -67.7835 50.9414 58.7261 178.9274 -64.0913 -179.6829 -59.4817 57.4997 -62.4951 57.7061 174.6875 -58.7952 -178.9657 64.0193 179.7066 59.5361 -57.4789 62.4854 -57.6852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.395983 0.000000 2.370188 1.400771 0.000000 2.751443 2.442904 1.389910 0.000000 2.394645 2.832028 2.410202 1.393702 0.000000 1.393878 2.457505 2.778322 2.407991 1.389739 0.000000 3.356840 2.140826 1.086211 2.144989 3.392008 3.864462 0.000000 3.837285 3.421304 2.151543 1.085859 2.151202 3.391421 2.471828 0.000000 3.380408 3.917114 3.397291 2.158412 1.085093 2.144678 4.292223 2.486160 0.000000 2.168095 3.437704 3.860782 3.387259 2.142258 1.082469 4.946901 4.282497 2.460805 0.000000 2.557007 3.472147 4.652092 5.082035 4.504825 3.250578 5.493073 6.131812 5.261949 3.232136 0.000000 2.560112 3.473499 4.674463 5.114267 4.534672 3.271528 5.520884 6.170251 5.295148 3.251543 2.674929 0.000000 3.821441 4.554835 5.868508 6.471506 5.964468 4.671212 6.602812 7.536519 6.744443 4.594872 1.537621 3.005848 0.000000 3.822856 4.554615 5.883882 6.494333 5.985208 4.684783 6.622964 7.564853 6.768550 4.608143 3.006954 1.537089 2.495388 0.000000 4.357315 5.219281 6.562035 7.104940 6.480373 5.110365 7.344846 8.190146 7.201716 4.871842 2.567087 2.565623 1.524848 1.525048 0.000000 4.656137 5.412281 6.659108 7.190526 6.627505 5.363659 7.391696 8.228205 7.332341 5.187150 2.139191 4.012888 1.094047 3.457866 2.172299 0.000000 4.022605 4.426312 5.774065 6.587246 6.305962 5.104756 6.357487 7.633514 7.192325 5.237873 2.153492 3.376478 1.097804 2.741082 2.149122 1.758086 0.000000 4.658289 5.412306 6.682864 7.226242 6.659818 5.384076 7.423226 8.273274 7.370633 5.207281 4.014022 2.138696 3.457509 1.094046 2.171958 4.311419 3.740399 0.000000 4.023415 4.425406 5.789085 6.609125 6.325087 5.116743 6.377856 7.660959 7.214479 5.249209 3.377586 2.153361 2.742743 1.097817 2.150752 3.742339 2.529826 1.757994 0.000000 5.362340 6.106756 7.481924 8.112832 7.546282 6.185407 8.196539 9.198314 8.287866 5.965353 3.499670 3.498937 2.151907 2.152726 1.093562 2.498075 2.457640 2.498751 2.460186 0.000000 4.666055 5.733230 6.993950 7.340542 6.526915 5.137587 7.872461 8.410653 7.109210 4.673066 2.864933 2.862791 2.171401 2.171639 1.095746 2.508174 3.066586 2.507681 3.067834 1.752432 0.000000 1.481176 2.424660 3.700767 4.231370 3.769228 2.510945 4.562518 5.316970 4.651030 2.761551 1.549224 1.547707 2.470452 2.469414 2.890070 3.420094 2.749863 3.418840 2.748780 3.881682 3.310498 0.000000 2.866262 3.299827 4.290980 4.833329 4.551932 3.617411 4.966383 5.786188 5.360979 3.898283 1.533822 3.928985 2.501689 4.296749 3.879616 2.776912 2.605215 5.366281 4.377020 4.642052 4.302619 2.477178 0.000000 3.013297 3.002909 4.054753 4.883906 4.888222 4.057706 4.540247 5.814874 5.818128 4.545997 2.190655 4.084895 2.792885 4.345407 4.140222 3.228415 2.447928 5.438091 4.150503 4.785706 4.790067 2.657820 1.092737 0.000000 2.643084 3.052497 3.738785 4.070814 3.791843 3.089567 4.456797 4.949739 4.536051 3.463290 2.187407 4.330693 3.468569 5.006013 4.729187 3.738724 3.657885 6.040732 5.156135 5.587620 5.020835 2.818237 1.091551 1.771916 0.000000 3.931077 4.376756 5.310130 5.798959 5.471691 4.556845 5.937583 6.703459 6.190893 4.696076 2.141424 4.756040 2.669023 4.893549 4.156051 2.495900 2.809218 5.941048 4.994754 4.765694 4.511260 3.422083 1.093169 1.771028 1.771347 0.000000 3.229274 4.423334 5.370879 5.418771 4.505146 3.274917 6.333516 6.404016 4.981176 2.802081 1.527874 3.350028 2.535015 3.837533 3.185646 2.673455 3.458665 4.635225 4.514194 4.142029 2.920126 2.583033 2.486245 3.456698 2.689874 2.744094 0.000000 2.970476 4.186563 4.888643 4.701159 3.684031 2.617870 5.893166 5.614320 4.037039 2.095068 2.181516 3.742007 3.493403 4.564508 4.156225 3.692862 4.301655 5.342893 5.220375 5.163273 3.885669 2.856124 2.741306 3.732495 2.489871 3.134813 1.090311 0.000000 3.726529 5.028683 6.009868 5.995662 4.958535 3.665365 7.013521 6.988783 5.342677 2.964777 2.207399 3.166728 2.804259 3.561741 2.904904 2.978891 3.848587 4.147389 4.438731 3.852894 2.307965 2.928480 3.469484 4.348478 3.735260 3.728120 1.088664 1.775425 0.000000 4.156580 5.227875 6.147585 6.211651 5.347492 4.220786 7.054384 7.152844 5.772367 3.770245 2.124716 4.322104 2.758185 4.564341 3.605375 2.445950 3.662309 5.369331 5.179040 4.381835 3.314743 3.494165 2.653196 3.687549 2.928225 2.452651 1.093388 1.756738 1.757873 0.000000 3.230957 4.424855 5.395913 5.457105 4.541981 3.299081 6.364932 6.450922 5.024362 2.826440 3.342399 1.528186 3.828350 2.534116 3.177938 4.624612 4.506903 2.675212 3.459005 4.135882 2.909628 2.578322 4.729806 5.163509 4.952487 5.463154 3.313095 3.551142 2.744377 4.324972 0.000000 2.960348 4.182642 4.912571 4.739988 3.718631 2.631610 5.925885 5.664122 4.079225 2.102419 3.712400 2.181993 4.539368 3.492604 4.139352 5.312676 5.200948 3.700743 4.303994 5.149957 3.863373 2.838656 4.912258 5.389363 4.893520 5.722907 3.519810 3.414025 3.093234 4.584201 1.090413 0.000000 4.148698 5.218295 6.165840 6.245165 5.377786 4.236167 7.082621 7.198092 5.811220 3.787067 4.323740 2.124952 4.572152 2.772587 3.619448 5.377899 5.186592 2.466151 3.674609 4.400065 3.328106 3.489551 5.738810 6.093193 6.014184 6.460792 4.335121 4.618844 3.649183 5.298420 1.093340 1.756535 0.000000 3.746722 5.045612 6.042900 6.040553 5.005780 3.704992 7.048378 7.039321 5.395930 3.008878 3.170859 2.208116 3.550192 2.790259 2.883938 4.134430 4.427919 2.960440 3.837155 3.828871 2.282016 2.936541 4.640613 5.247390 4.914683 5.190259 2.763832 3.150785 1.931900 3.650981 1.088787 1.775906 1.757360 0.000000 2.868787 3.302895 4.333721 4.890559 4.599154 3.645446 5.022462 5.855645 5.412496 3.920128 3.930032 1.532936 4.300088 2.504396 3.881380 5.369066 4.382920 2.777900 2.611846 4.646079 4.300812 2.476051 4.893520 4.792861 5.171056 5.848146 4.734337 4.937495 4.629767 5.738432 2.485619 2.753419 2.639812 3.468132 0.000000 2.989876 2.972435 4.055438 4.894070 4.892019 4.052403 4.555574 5.834520 5.825826 4.542288 4.091068 2.199073 4.369739 2.825825 4.170909 5.461990 4.179704 3.262163 2.491220 4.824593 4.813781 2.653623 4.789085 4.446844 5.122506 5.758536 5.169085 5.401681 5.245342 6.097897 3.459659 3.732441 3.686739 4.354795 1.092556 0.000000 3.937524 4.379407 5.361384 5.874356 5.539080 4.598971 6.003344 6.796773 6.268689 4.734927 4.753237 2.139896 4.886779 2.659882 4.147714 5.934401 4.986241 2.486235 2.797432 4.756715 4.504109 3.418476 5.842603 5.748526 6.191273 6.738193 5.470764 5.756988 5.186279 6.457953 2.756231 3.171640 2.455464 3.728948 1.093319 1.774168 0.000000 2.665104 3.087224 3.821248 4.164917 3.863948 3.132586 4.556478 5.057262 4.606520 3.486704 4.338431 2.183476 5.013534 3.467182 4.726721 6.046368 5.172300 3.728477 3.667992 5.587389 5.008762 2.828436 5.187774 5.157833 5.238534 6.207569 4.954689 4.919067 4.888440 6.017119 2.670196 2.485084 2.879602 3.723062 1.092045 1.765824 1.770413 0.000000 2.695139 1.644346 2.632415 3.936705 4.474823 3.991756 2.765001 4.783418 5.559734 4.862589 3.901524 3.841776 4.496327 4.446382 5.169249 5.391476 3.986649 5.319927 3.928939 5.832946 5.945300 2.954287 3.623391 2.868329 3.775116 4.585763 5.216669 5.272888 5.812622 5.903247 5.161839 5.214844 5.819217 5.792609 3.510423 2.716505 4.452781 3.693654 0.000000 2.922111 2.416471 3.673838 4.852006 5.110570 4.313341 3.967754 5.796209 6.175139 4.980412 3.228942 3.362270 3.462704 3.577499 4.146280 4.362971 2.814524 4.520621 2.956342 4.698930 5.030639 2.522518 3.121664 2.315735 3.631887 3.968207 4.698787 5.009609 5.244043 5.298345 4.812701 5.117093 5.459388 5.306992 3.377028 2.620556 4.231658 3.896173 1.265451 0.000000 1.947500 2.251009 3.648157 4.491601 4.338932 3.255582 4.313735 5.549059 5.323087 3.707963 2.024444 2.036160 2.530618 2.538423 3.077134 3.538736 2.363770 3.548626 2.372157 3.883032 3.782879 1.044819 2.528722 2.264869 3.040836 3.472031 3.387377 3.735885 3.815255 4.142217 3.393988 3.734601 4.152587 3.823892 2.550794 2.288231 3.484626 3.080106 2.171398 1.504998 0.000000 3.497919 2.498125 3.202575 4.465030 5.084323 4.695590 3.149366 5.207066 6.132479 5.554728 4.955832 4.131787 5.400229 4.707334 5.749189 6.392045 4.873855 5.363219 4.080448 6.339119 6.543947 3.739844 4.940276 4.219413 5.109784 5.916053 6.238608 6.308558 6.666442 7.028207 5.445407 5.498659 5.872995 6.255964 3.279642 2.297412 4.011538 3.432961 1.415550 2.163732 2.994088 0.000000 3.699677 2.492461 2.975835 4.324159 5.115197 4.868930 2.694599 4.979126 6.170375 5.804176 4.706982 5.165530 5.298270 5.681084 6.210431 6.032105 4.665130 6.607209 5.100895 6.803379 7.017788 4.087742 3.976185 3.059123 4.020891 4.778856 6.009508 6.004482 6.761764 6.531141 6.460147 6.468367 7.178669 7.008284 4.913624 4.095366 5.847920 5.040845 1.403790 2.166085 3.314166 2.318637 0.000000 0.5067885 0.3239129 0.2934107 1 -865.226014347 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 8.46D+01 3.61D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 5.50D+00 2.47D-01. 129 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 8.31D-02 5.36D-02. 129 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 6.60D-04 2.94D-03. 129 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 3.78D-06 1.82D-04. 129 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 1.62D-08 1.39D-05. 95 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 7.21D-11 7.61D-07. 13 vectors produced by pass 7 Test12= 2.26D-14 1.00D-09 XBig12= 2.87D-13 4.61D-08. 3 vectors produced by pass 8 Test12= 2.26D-14 1.00D-09 XBig12= 1.25D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 885 with 132 vectors. Isotropic polarizability for W= 0.000000 191.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 68 69 70 71 72 73 74 75 76 77 O O O O O V V V V V -0.396990 -0.382272 -0.329039 -0.320631 -0.315639 0.059361 0.066295 0.133496 0.143060 0.161618 3.127939 2.277838 1.187109 1.456965 1.684426 1.369413 1.393047 1.098677 1.397729 1.096284 8.597009424639D+02 PT84903.200S Wed Jul 7 13:04:35 2021 -10.34139 -10.31060 -10.30990 -10.30797 -10.30787 -10.30480 -10.30408 -10.30093 -10.29631 -10.29493 -10.28983 -10.28879 -10.26905 -6.84845 -1.21351 -1.18553 -1.10934 -0.96036 -0.94206 -0.92931 -0.87010 -0.84589 -0.83556 -0.81046 -0.80327 -0.79481 -0.73534 -0.71293 -0.70164 -0.69125 -0.66140 -0.62528 -0.59795 -0.59356 -0.58949 -0.57502 -0.56274 -0.54813 -0.53531 -0.53278 -0.52981 -0.51836 -0.50861 -0.50293 -0.50245 -0.49773 -0.49189 -0.48916 -0.48239 -0.47830 -0.46770 -0.46134 -0.45544 -0.44998 -0.44838 -0.44711 -0.43434 -0.42946 -0.42182 -0.41778 -0.41467 -0.39986 -0.39699 -0.38227 -0.32904 -0.32063 -0.31564 0.05936 0.06630 0.13350 0.14306 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212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|43 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2 1.99682 0.67420 0.64713 0.75590 0.63795 0.44519 0.10544 0.13927 0.42794 0.00424 0.00520 0.00717 0.01797 0.01712 1.99688 0.68132 0.72802 0.81086 0.50532 0.54561 0.13977 0.21412 0.37246 0.00259 0.00581 0.00430 0.00694 0.01249 1.99656 0.68005 0.75426 0.75134 0.54852 0.52750 0.27547 0.20567 0.41902 0.00275 0.00339 0.00475 0.01148 0.01358 1.99656 0.67991 0.74546 0.75917 0.55296 0.49078 0.23079 0.19196 0.42334 0.00284 0.00307 0.00562 0.01121 0.01240 1.99651 0.67760 0.75447 0.74339 0.56535 0.50641 0.16757 0.27919 0.43463 0.00277 0.00653 0.00243 0.01316 0.01011 1.99660 0.67694 0.75527 0.74130 0.57646 0.47553 0.23440 0.19078 0.43287 0.00285 0.00394 0.00575 0.01069 0.01141 0.53184 0.31947 0.00552 0.00392 0.00252 0.53279 0.32357 0.00661 0.00277 0.00255 0.53246 0.32198 0.00191 0.00744 0.00274 0.53096 0.33078 0.00589 0.00386 0.00303 1.99756 0.65731 0.68442 0.72292 0.58833 0.52684 0.22214 0.25115 0.18155 0.01279 0.01522 0.00744 0.00957 0.01223 1.99757 0.65745 0.68908 0.72073 0.58653 0.52616 0.22444 0.25131 0.17928 0.01254 0.01503 0.00877 0.00896 0.01206 1.99694 0.64811 0.69396 0.69818 0.70905 0.58714 0.27070 0.29652 0.28962 0.00891 0.00965 0.00307 0.00546 0.00987 1.99694 0.64811 0.69376 0.69590 0.71161 0.58707 0.26840 0.29246 0.29586 0.00909 0.00964 0.00269 0.00572 0.00980 1.99689 0.64634 0.70183 0.71618 0.68462 0.58364 0.27763 0.35333 0.23803 0.01017 0.00937 0.00358 0.00303 0.01152 0.52726 0.32100 0.00371 0.00233 0.00528 0.52534 0.31876 0.00298 0.00608 0.00226 0.52722 0.32088 0.00359 0.00223 0.00551 0.52540 0.31868 0.00296 0.00613 0.00218 0.52822 0.31558 0.00436 0.00472 0.00215 0.52865 0.34034 0.00350 0.00575 0.00219 1.99755 0.76580 0.81641 0.87427 0.80044 0.86516 0.45285 0.47409 0.43344 0.01121 0.01137 0.00476 0.00893 0.00750 1.99662 0.64853 0.70839 0.72609 0.68603 0.61406 0.30431 0.36610 0.28688 0.00693 0.00870 0.00159 0.00329 0.00946 0.51953 0.30793 0.00344 0.00614 0.00219 0.52278 0.31493 0.00468 0.00465 0.00222 0.52401 0.32497 0.00340 0.00236 0.00566 1.99656 0.64888 0.71574 0.68913 0.71855 0.60287 0.33365 0.25901 0.35462 0.00663 0.00791 0.00213 0.00443 0.00910 0.52353 0.32284 0.00489 0.00447 0.00244 0.52711 0.33493 0.00470 0.00244 0.00478 0.52277 0.31934 0.00323 0.00221 0.00604 1.99656 0.64886 0.71558 0.69520 0.71215 0.60286 0.33266 0.26924 0.34628 0.00607 0.00675 0.00409 0.00353 0.00981 0.52352 0.32329 0.00485 0.00444 0.00249 0.52274 0.31895 0.00305 0.00228 0.00614 0.52745 0.33582 0.00493 0.00287 0.00410 1.99664 0.64757 0.70804 0.72316 0.69117 0.61773 0.29815 0.35885 0.30299 0.00477 0.00871 0.00422 0.00247 0.00959 0.51555 0.30598 0.00413 0.00565 0.00260 0.52440 0.32857 0.00331 0.00265 0.00547 0.52308 0.31829 0.00453 0.00450 0.00248 1.99581 0.50291 0.47834 0.51220 0.39521 0.10104 0.10575 0.14558 0.03260 0.03548 0.03075 0.02710 0.02773 0.01139 0.53789 0.72813 0.00295 0.00185 0.00101 0.47481 0.20131 0.00677 0.01676 0.00376 1.99730 0.92080 1.13813 1.13296 1.05209 1.02822 0.73171 0.72706 0.66016 0.00302 0.00202 0.00260 0.00081 0.00061 1.99730 0.92101 1.09727 1.14098 1.08712 1.02141 0.69668 0.73392 0.69299 0.00205 0.00286 0.00166 0.00147 0.00132 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 C C C C C C H H H H C C C C C H H H H H H N C H H H C H H H C H H H C H H H B H H F F 0.118473 -0.026510 -0.194339 -0.106057 -0.160091 -0.114813 0.136734 0.131699 0.133463 0.125489 0.110524 0.110101 -0.227163 -0.227050 -0.236159 0.140413 0.144587 0.140577 0.144640 0.144963 0.119570 -0.523791 -0.366981 0.160778 0.150748 0.139594 -0.349228 0.141841 0.126040 0.146412 -0.349636 0.141409 0.146833 0.124830 -0.374056 0.166086 0.135595 0.147118 0.598128 -0.271828 0.296590 -0.397502 -0.398033 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 14 15 22 23 27 31 35 39 42 43 C C C C C C C C C C C N C C C C B F F 0.118473 -0.026510 -0.057605 0.025641 -0.026628 0.010676 0.110524 0.110101 0.057837 0.058166 0.028374 -0.227201 0.084140 0.065065 0.063436 0.074744 0.326300 -0.397502 -0.398033 -0.00000 225.403 9.994 194.577 0.533 -4.102 155.118 211.951 -0.286 204.570 1.713 -5.684 154.580 -8.4563 -0.0006 -0.0006 0.0005 2.6117 14.0827 42.2450 58.5857 78.1042 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.0633 58.3644 78.0758 107.8579 117.1567 136.3915 142.8881 177.3630 200.2212 243.9530 262.1048 278.8044 290.2177 304.7547 309.1714 314.0936 316.9313 334.1437 364.3425 372.3043 382.6865 405.1758 417.6309 447.9750 486.4675 490.2537 515.8419 524.3215 546.1672 567.2351 579.1318 628.1859 664.0418 751.4823 759.2165 765.0533 786.8329 802.4393 817.3343 879.6249 893.1952 911.8557 923.8255 927.8477 956.0612 965.5038 986.4207 991.7158 996.0675 1001.8932 1006.5946 1023.8685 1031.8194 1034.3366 1041.5671 1082.3929 1091.4430 1093.1564 1112.6016 1126.7151 1159.2269 1183.3651 1194.6006 1199.0229 1206.0913 1225.8420 1250.1762 1262.3435 1268.6477 1280.4909 1283.1152 1288.4780 1312.4930 1346.4172 1358.0825 1386.4107 1411.7151 1414.3061 1425.7336 1438.2178 1450.0431 1458.7677 1483.0927 1490.8800 1493.9249 1495.8278 1497.5070 1507.2636 1513.9613 1516.0964 1517.8013 1522.2108 1525.7473 1539.0217 1540.2898 1555.3293 1570.2971 1662.3453 1695.7905 2105.6521 3063.2654 3064.5618 3079.5308 3080.7684 3081.3446 3083.2782 3097.0324 3102.4405 3127.9192 3129.1261 3134.7248 3166.6105 3169.9045 3174.0516 3178.6088 3180.2270 3181.1473 3203.8378 3208.6958 3221.3473 3222.5246 3232.8586 3261.8617 7.3687 3.2309 4.3261 4.1867 4.7422 2.0006 5.3650 1.4604 5.2641 3.7418 4.7631 1.7544 1.5259 1.1608 1.4574 2.5069 2.1705 2.3110 2.5911 2.2367 3.4654 2.8001 2.5007 1.9482 2.5436 3.2080 9.2265 2.6687 3.8115 3.3460 2.1962 6.3695 4.4445 4.0919 4.1866 3.3707 1.4544 2.7861 2.7391 1.5636 2.4143 1.4960 1.8905 3.6048 1.5564 1.4925 1.5797 1.6823 2.8613 1.7846 1.6677 1.2928 1.5026 1.3877 2.7752 2.2137 1.8557 1.6097 2.8388 1.4496 1.9337 1.6068 1.5151 1.3725 2.4019 2.3492 1.8776 2.4713 1.4746 2.1426 1.4905 1.8618 1.4736 2.8726 1.8887 1.4637 1.5826 1.5035 1.2641 1.3061 1.2202 1.2180 1.5887 1.0597 1.1145 1.0620 1.1276 1.0702 1.4169 1.0883 1.3501 1.1219 1.0552 1.0874 1.0613 1.5148 1.1829 5.2753 5.4894 1.0615 1.0661 1.0666 1.0388 1.0808 1.0610 1.0374 1.0403 1.0440 1.0981 1.0990 1.1039 1.1023 1.1026 1.0985 1.0970 1.1046 1.1036 1.1041 1.0862 1.0940 1.0962 1.0965 1.0936 0.0077 0.0065 0.0155 0.0287 0.0383 0.0219 0.0645 0.0271 0.1243 0.1312 0.1928 0.0803 0.0757 0.0635 0.0821 0.1457 0.1285 0.1520 0.2027 0.1827 0.2990 0.2708 0.2570 0.2304 0.3547 0.4543 1.4465 0.4323 0.6699 0.6343 0.4340 1.4809 1.1547 1.3615 1.4218 1.1624 0.5305 1.0570 1.0781 0.7128 1.1348 0.7329 0.9506 1.8285 0.8382 0.8198 0.9056 0.9748 1.6726 1.0555 0.9956 0.7985 0.9426 0.8747 1.7739 1.5281 1.3025 1.1333 2.0705 1.0842 1.5310 1.3257 1.2739 1.1626 2.0586 2.0799 1.7290 2.3203 1.3984 2.0699 1.4458 1.8211 1.4956 3.0682 2.0524 1.6576 1.8583 1.7719 1.5140 1.5917 1.5116 1.5271 2.0589 1.3877 1.4655 1.4000 1.4898 1.4325 1.9134 1.4738 1.8325 1.5316 1.4472 1.5176 1.4835 2.1589 1.7185 8.5890 9.3008 2.7730 5.8941 5.9018 5.8041 6.0437 5.9353 5.8105 5.8792 5.9202 6.3301 6.3401 6.3914 6.5124 6.5274 6.5207 6.5303 6.5821 6.5803 6.6773 6.5890 6.6888 6.7072 6.7519 6.8553 0.4974 2.0348 0.5558 2.5215 0.4043 0.2263 17.9571 0.5079 6.7946 2.8737 3.5107 5.5168 0.5704 2.6439 0.3778 2.8472 2.9152 0.7207 1.5004 2.0793 1.0464 0.2526 0.8054 0.7316 0.1597 0.0671 0.4051 2.5412 4.1609 10.7239 4.4015 16.0896 0.5921 3.5698 11.8597 12.8578 50.7270 3.7149 1.7896 0.1057 2.1368 3.4287 3.5293 1.7323 0.2334 5.0060 5.1813 8.5431 104.0872 34.5279 12.3473 4.6512 2.3221 16.1227 95.8896 9.3425 4.8638 4.2373 11.6104 2.0511 28.7191 39.3285 113.1074 91.6974 47.2299 35.2904 10.0862 48.4854 2.6316 13.5273 224.0623 76.1282 39.1621 42.0833 11.3588 0.7570 4.5460 0.3261 4.2533 46.7021 44.0590 9.7670 51.7857 0.5823 8.8331 2.2537 5.8941 1.0569 4.8107 9.4038 9.8100 20.1219 25.0892 9.5337 6.6908 35.3358 7.7933 15.8143 14.8372 624.5392 7.5701 7.1099 13.2972 518.0192 33.7764 9.3236 8.2486 4.8280 27.7531 27.4934 35.3691 10.9713 10.4807 28.1084 14.1480 8.0301 16.2516 9.9944 1.4081 3.7497 45.6634 29.2763 7.0658 -0.02 0.00 -0.03 -0.01 0.00 -0.07 -0.01 0.01 -0.12 -0.02 0.01 -0.12 -0.03 0.01 -0.06 -0.03 0.00 -0.01 -0.00 0.01 -0.18 -0.02 0.01 -0.16 -0.03 0.01 -0.05 -0.03 0.00 0.03 0.03 -0.06 0.02 -0.03 0.03 -0.00 -0.01 -0.02 -0.01 -0.06 0.07 -0.01 -0.03 0.07 0.01 0.02 -0.04 0.01 -0.04 -0.05 -0.07 -0.08 0.11 -0.01 -0.10 0.05 -0.04 -0.07 0.10 -0.01 0.01 0.10 0.05 -0.01 -0.01 -0.01 0.06 -0.17 -0.03 0.03 -0.18 -0.11 0.09 -0.20 0.00 0.09 -0.22 -0.01 0.09 -0.05 0.11 0.13 -0.08 0.17 0.12 0.04 0.11 0.08 -0.09 0.11 0.01 0.06 0.02 0.04 0.02 -0.04 -0.07 0.07 0.05 0.07 0.11 0.07 -0.05 0.01 -0.01 -0.09 -0.02 -0.02 -0.06 0.04 -0.02 -0.02 -0.02 -0.01 0.00 0.00 -0.06 -0.07 -0.04 -0.37 0.01 -0.01 -0.07 0.37 -0.01 0.06 -0.29 0.05 0.22 0.02 0.02 -0.00 -0.01 -0.01 -0.01 0.01 -0.04 -0.03 0.05 -0.05 -0.05 0.07 -0.02 -0.03 0.05 0.02 -0.01 -0.00 -0.07 -0.04 0.06 -0.08 -0.07 0.10 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Gaussian 16 GINC-IRENE3273 ZOUBRITL TMP_F-H2 ES64L-G16RevC.01 7-Jul-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.97500639999998 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NProcShared=64 Mem=86GB OldChk=TMP_F-H2_DZ.chk Chk=TMP_F-H2.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 TMP_F-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "TMP_F-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. 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0.00004 0.00003 0.00003 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 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00002 -0.00004 -0.00005 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00004 0.00015 0.00017 0.00017 0.00013 0.00015 0.00016 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00004 0.00004 0.00004 0.00005 0.00004 0.00004 0.00004 0.00004 0.00008 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 2.63269 2.62993 2.79749 2.64529 3.09470 2.62118 2.05047 2.63028 2.04958 2.62073 2.04827 2.04188 2.90146 2.93026 2.89386 2.88428 2.90168 2.92984 2.88426 2.89367 2.87736 2.06489 2.07247 2.87728 2.06493 2.07251 2.06427 2.06816 1.96502 2.06350 2.06103 2.06384 2.05805 2.05520 2.06427 2.05805 2.06428 2.05516 2.06360 2.06385 2.06112 2.36796 2.69591 2.69358 2.15009 2.01572 2.11737 2.02707 2.17904 2.07707 2.13018 2.06698 2.08603 2.09327 2.09745 2.09246 2.09093 2.10401 2.08824 2.07483 2.12274 2.08562 1.85936 1.90380 1.94541 1.86294 1.99072 1.89840 1.85915 1.94527 1.90440 1.99015 1.86264 1.89905 1.98814 1.87581 1.89429 1.93891 1.90154 1.86043 1.98805 1.87570 1.89401 1.93881 1.90172 1.86086 1.91238 1.91064 1.93653 1.91076 1.93618 1.85646 2.00640 2.00743 1.74646 2.08729 1.76666 1.76781 1.95521 1.95196 1.88568 1.89033 1.88738 1.89129 1.95159 1.98919 1.86881 1.90535 1.86949 1.87363 1.95191 1.86904 1.98885 1.86928 1.90519 1.87381 1.95625 1.88629 1.95159 1.88780 1.88897 1.89095 1.97774 1.90779 1.90858 1.87758 1.87984 1.91130 0.00172 -3.13611 -3.13840 0.00696 -0.00117 3.13987 3.13886 -0.00328 1.87794 -1.87602 0.00180 -1.26221 1.26702 -3.13835 -0.00098 3.13997 3.13709 -0.00515 -0.03350 2.06027 -2.13069 3.11196 -1.07746 1.01476 -0.00027 3.14142 -3.14121 0.00048 0.00087 -3.14103 -3.14082 0.00046 -0.00017 -3.14123 -3.14146 0.00066 -0.91794 -3.07384 1.20360 -2.92281 1.20448 -0.80126 1.26384 -0.89206 -2.89779 -2.90699 0.87686 -1.04316 -0.87463 2.90922 0.98920 1.22238 -1.27695 3.08621 1.09410 -3.06301 -0.98302 -0.90844 1.21762 -2.98557 -3.06383 -0.93776 1.14224 3.11277 -0.99908 1.07010 -1.06394 1.10738 -3.10662 1.01306 -3.09879 -1.02961 0.91862 3.07425 -1.20290 -1.26222 0.89341 2.89944 2.92331 -1.20424 0.80180 2.90709 -0.87712 1.04227 -1.22298 1.27600 -3.08780 0.87430 -2.90992 -0.99053 -3.11356 -1.07083 0.99852 1.06394 3.10668 -1.10716 -1.01277 1.02997 3.09932 -1.09718 0.98147 3.06122 0.90526 2.98391 -1.21953 3.06015 -1.14439 0.93536 1.03605 3.13168 -1.10782 -3.12586 -1.03023 1.01346 -1.08147 1.01415 3.05784 -1.03641 -3.13196 1.10767 3.12578 1.03023 -1.01332 1.08083 -1.01473 -3.05828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000360 0.000049 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.683873e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 22 23 23 23 27 27 27 31 31 31 35 35 35 39 39 39 2 6 22 3 39 4 7 5 8 6 9 10 13 22 23 27 14 22 31 35 15 16 17 15 18 19 20 21 41 24 25 26 28 29 30 32 33 34 36 37 38 40 42 43 1.3932 1.3917 1.4804 1.3998 1.6376 1.3871 1.0851 1.3919 1.0846 1.3868 1.0839 1.0805 1.5354 1.5506 1.5314 1.5263 1.5355 1.5504 1.5263 1.5313 1.5226 1.0927 1.0967 1.5226 1.0927 1.0967 1.0924 1.0944 1.0398 1.092 1.0907 1.0921 1.0891 1.0876 1.0924 1.0891 1.0924 1.0875 1.092 1.0921 1.0907 1.2531 1.4266 1.4254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 22 22 23 14 14 14 22 22 31 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 1 1 1 11 11 12 11 11 11 24 24 25 11 11 11 28 28 29 12 12 12 32 32 33 12 12 12 36 36 37 2 2 2 40 40 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 6 22 22 3 39 39 4 7 7 5 8 8 6 9 9 5 10 10 22 23 27 23 27 27 22 31 35 31 35 35 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 41 12 41 41 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 40 42 43 42 43 43 123.1908 115.4925 121.3166 116.1427 124.8509 119.006 122.0502 118.429 119.5208 119.9357 120.1749 119.8894 119.8015 120.551 119.6474 118.879 121.624 119.497 106.5333 109.0793 111.4639 106.7388 114.06 108.7706 106.5219 111.4557 109.1137 114.0269 106.7212 108.8079 113.9124 107.4758 108.5347 111.0913 108.9501 106.5948 113.9069 107.4694 108.519 111.0856 108.9607 106.6191 109.5711 109.4717 110.9549 109.4785 110.9349 106.3675 114.958 115.0177 100.0646 119.5927 101.222 101.2881 112.0246 111.839 108.0415 108.3085 108.1388 108.3631 111.8182 113.9721 107.0752 109.1686 107.1137 107.351 111.8364 107.088 113.9524 107.1015 109.1596 107.3614 112.0856 108.0763 111.8178 108.163 108.2293 108.3435 113.3159 109.3084 109.3538 107.5766 107.7082 109.509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 22 22 2 2 22 22 2 2 2 6 6 6 1 1 39 39 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 22 22 22 23 23 23 27 27 27 13 13 13 23 23 23 27 27 27 13 13 13 22 22 22 27 27 27 13 13 13 22 22 22 23 23 23 22 22 22 31 31 31 35 35 35 14 14 14 31 31 31 35 35 35 14 14 14 22 22 22 35 35 35 14 14 14 22 22 22 31 31 31 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14 14 14 14 14 14 14 14 2 2 2 2 6 6 6 6 22 22 22 22 22 22 3 3 3 3 39 39 39 39 39 39 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 3 39 3 39 5 10 5 10 11 12 41 11 12 41 4 7 4 7 40 42 43 40 42 43 5 8 5 8 6 9 6 9 1 10 1 10 15 16 17 15 16 17 15 16 17 1 12 41 1 12 41 1 12 41 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 15 18 19 15 18 19 15 18 19 1 11 41 1 11 41 1 11 41 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 0.0987 -179.685 -179.8148 0.4015 -0.067 179.9023 179.8416 -0.1891 107.597 -107.4885 0.1023 -72.3183 72.5962 -179.813 -0.0567 179.9057 179.7403 -0.2973 -1.9276 118.0351 -122.0894 178.2944 -61.7429 58.1327 -0.015 179.9902 -179.9771 0.0282 0.0498 -179.9682 -179.9554 0.0266 -0.0104 -179.9804 -179.9926 0.0375 -52.5944 -176.1185 68.9613 -167.4646 69.0112 -45.909 72.413 -51.1112 -166.0314 -166.5584 50.2402 -59.769 -50.1135 166.6851 56.676 70.0368 -73.1646 176.8263 62.6861 -175.4988 -56.3235 -52.0513 69.7639 -171.0609 -175.5459 -53.7308 65.4445 178.3477 -57.2444 61.3109 -60.9604 63.4475 -177.9972 58.0435 -177.5486 -58.9932 52.6323 176.1407 -68.9219 -72.3207 51.1877 166.1251 167.493 -68.9986 45.9388 166.565 -50.2545 59.7185 -70.0704 73.1101 -176.917 50.0943 -166.7251 -56.7522 -178.396 -61.3562 57.209 60.957 177.9968 -63.438 -58.0297 59.0101 177.5753 -62.8685 56.2299 175.3906 51.8634 170.9618 -69.8775 175.3293 -65.5724 53.5883 59.3612 179.4316 -63.4738 -179.0983 -59.0279 58.0667 -61.964 58.1065 175.2011 -59.3813 -179.4476 63.4655 179.0949 59.0286 -58.0584 61.9277 -58.1386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 7 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 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 5 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 9 No pseudopotential on this center. 43 9 No pseudopotential on this center. 43 43 43 1.00e+00 60 F 0.000000 1.395983 0.000000 2.370188 1.400771 0.000000 2.751443 2.442904 1.389910 0.000000 2.394645 2.832028 2.410202 1.393702 0.000000 1.393878 2.457505 2.778322 2.407991 1.389739 0.000000 3.356840 2.140826 1.086211 2.144989 3.392008 3.864462 0.000000 3.837285 3.421304 2.151543 1.085859 2.151202 3.391421 2.471828 0.000000 3.380408 3.917114 3.397291 2.158412 1.085093 2.144678 4.292223 2.486160 0.000000 2.168095 3.437704 3.860782 3.387259 2.142258 1.082469 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0.20856 0.05336 0.13362 0.02121 0.00377 0.01136 0.00390 0.02285 0.01686 1.10437 0.88455 0.23743 0.23220 0.17409 0.75077 0.52750 0.51921 0.44070 0.45261 0.23989 0.18165 0.38328 -0.18189 -0.02580 -0.08665 0.04348 0.00410 0.00653 0.00983 0.01805 0.01924 0.27240 0.48717 0.01808 -0.04554 0.01110 0.00773 0.00540 0.27229 0.49420 0.02416 -0.04268 0.01269 0.00601 0.00560 0.27236 0.49242 0.02240 -0.05825 0.00427 0.01427 0.00602 0.27437 0.47866 0.03953 -0.02006 0.01175 0.00783 0.00648 1.10468 0.88481 0.20761 0.22126 0.17236 0.73951 0.50302 0.53009 0.43951 0.52498 0.26848 0.29478 0.22794 -0.14064 -0.00682 -0.00850 0.19122 0.02066 0.02423 0.01289 0.01652 0.02011 1.10468 0.88481 0.20867 0.22082 0.17175 0.73948 0.50496 0.52888 0.43869 0.52518 0.27098 0.30096 0.22031 -0.13106 -0.01020 -0.00196 0.17853 0.02006 0.02404 0.01490 0.01554 0.01990 1.10431 0.88486 0.21085 0.21302 0.21675 0.73315 0.50637 0.50886 0.51617 0.48824 0.25530 0.29423 0.30636 -0.10954 0.00306 -0.00008 -0.06767 0.01395 0.01449 0.00508 0.00914 0.01462 1.10431 0.88486 0.21074 0.21200 0.21786 0.73316 0.50633 0.50682 0.51820 0.48822 0.25252 0.29034 0.31303 -0.11726 0.00168 -0.00761 -0.05671 0.01411 0.01455 0.00464 0.00951 0.01447 1.10428 0.88496 0.21373 0.22032 0.20700 0.73032 0.50972 0.51922 0.50723 0.47498 0.29518 0.36650 0.19457 0.40953 -0.00438 0.04245 -0.04124 0.01614 0.01432 0.00633 0.00522 0.01645 0.27287 0.47100 0.02734 -0.01785 0.00703 0.00476 0.00993 0.27261 0.46703 0.02057 0.01779 0.00567 0.01130 0.00424 0.27287 0.47109 0.02745 -0.01812 0.00689 0.00455 0.01030 0.27260 0.46714 0.02094 0.01445 0.00567 0.01130 0.00424 0.27260 0.47942 0.01105 -0.05471 0.00881 0.00883 0.00452 0.27382 0.47900 0.04839 0.02622 0.00630 0.01125 0.00459 1.09548 0.89580 0.25424 0.27649 0.24806 0.85908 0.59309 0.62595 0.58704 0.73350 0.40877 0.43554 0.39804 -1.08176 -0.06424 -0.10485 -0.10396 0.00889 0.00880 0.00360 0.00724 0.00598 1.10425 0.88482 0.21645 0.22313 0.20905 0.73326 0.51393 0.52372 0.49668 0.49834 0.27992 0.35749 0.28421 0.21531 -0.01439 -0.00120 -0.01688 0.00969 0.01231 0.00263 0.00521 0.01306 0.26995 0.46623 0.01542 -0.00811 0.00674 0.01193 0.00457 0.27111 0.46662 0.02310 0.01471 0.00936 0.00863 0.00458 0.27048 0.47730 0.02878 -0.00630 0.00664 0.00502 0.01076 1.10424 0.88480 0.22005 0.20919 0.22069 0.73431 0.51691 0.49959 0.51877 0.47176 0.33464 0.23564 0.35423 0.18340 -0.02933 0.01526 -0.02530 0.00898 0.01078 0.00369 0.00657 0.01316 0.27193 0.46939 0.03749 0.00559 0.00983 0.00840 0.00524 0.27346 0.48120 0.04779 0.02089 0.00890 0.00530 0.00952 0.27028 0.47416 0.02455 -0.01167 0.00667 0.00452 0.01130 1.10424 0.88480 0.22011 0.21149 0.21833 0.73429 0.51693 0.50333 0.51494 0.47153 0.33435 0.24607 0.34401 0.17876 -0.02960 0.01556 -0.02564 0.00755 0.00975 0.00673 0.00517 0.01397 0.27191 0.46947 0.03730 0.00581 0.00983 0.00824 0.00539 0.27028 0.47423 0.02459 -0.01185 0.00655 0.00468 0.01126 0.27347 0.48125 0.04757 0.02125 0.00904 0.00622 0.00847 1.10425 0.88482 0.21613 0.22105 0.21147 0.73324 0.51339 0.51977 0.50130 0.49827 0.27670 0.34789 0.29661 0.21033 -0.01526 -0.00078 -0.01538 0.00730 0.01217 0.00570 0.00459 0.01310 0.26984 0.46519 0.01736 -0.01084 0.00683 0.01115 0.00538 0.27048 0.47762 0.02920 -0.00575 0.00650 0.00536 0.01056 0.27110 0.46674 0.02297 0.01494 0.00935 0.00830 0.00492 1.13243 0.85495 0.15519 0.16546 0.13012 0.61884 0.35005 0.37790 0.27937 0.08648 0.15107 0.08583 0.11576 0.10526 0.05757 0.01602 0.00014 0.07201 0.05500 0.05262 0.04977 0.02642 0.26699 0.57824 0.21599 -0.30767 0.00630 0.00373 0.00075 0.25569 0.35952 0.30513 0.37841 0.01168 0.02835 0.00662 1.07784 0.91683 0.39946 0.40300 0.37799 1.07084 0.79484 0.79960 0.76612 0.89995 0.61311 0.61690 0.54758 -0.16705 0.01000 0.03544 0.04344 0.00067 0.00077 0.00075 0.00028 0.00031 1.07784 0.91683 0.39759 0.40970 0.37319 1.07086 0.79246 0.80916 0.75940 0.89949 0.60701 0.63477 0.53412 -0.16646 0.00979 0.03948 0.04036 0.00084 0.00094 0.00057 0.00024 0.00022 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 C C C C C C H H H H C C C C C H H H H H H N C H H H C H H H C H H H C H H H B H H F F 0.087924 -0.550238 -0.091209 -0.457294 -0.602283 0.064861 0.243653 0.227722 0.246516 0.201442 -0.248704 -0.249933 -0.121515 -0.115763 -0.692824 0.224905 0.200786 0.224992 0.203664 0.269488 0.150436 0.909211 -0.550996 0.233261 0.201884 0.207323 -0.492039 0.192119 0.152951 0.220187 -0.486709 0.192041 0.220256 0.152733 -0.546658 0.235094 0.206032 0.201687 0.061738 0.235665 -0.345392 -0.208657 -0.208357 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 68 69 70 71 72 73 74 75 76 77 O O O O O V V V V V -0.408060 -0.399009 -0.338803 -0.334880 -0.330047 0.032653 0.040314 0.041935 0.048313 0.050636 1.540300 2.150899 1.196235 1.870837 1.258882 0.169687 0.786267 0.146151 0.969867 0.616705 8.617332012896D+02 -10.1731 7.0066 -0.7876 12.3776 -117.1899 -125.3886 -114.4268 18.4503 -2.1347 1.3347 1.8119 -6.3868 4.5750 18.4503 -2.1347 1.3347 -24.5517 35.2579 -3.8659 -33.4434 37.9721 -5.1641 -32.1406 0.3048 -5.2201 0.6307 -3002.5825 -1589.9875 -1247.7171 90.4867 -17.3427 69.3391 1.3756 -8.0981 30.1498 -831.4555 -755.7630 -515.7408 9.6138 -11.0273 -1.4533 0 -865.4362222 4.356E-9 2.834E-6 1.3470798,-4.7484552,3.4013755,13.7173415,-1.5871295,0.992303 C01 [X(C15H24B1F2N1)] -4.0024197 2.7566096 -0.3098852 0.000000399 0.000000908 -0.000000224 0.000003074 0.000000053 -0.000001812 -0.000000228 -0.000001898 -0.000003239 0.000000565 -0.000001500 -0.000005324 0.000001656 -0.000001487 -0.000005973 0.000000223 -0.000001632 -0.000003970 0.000000109 -0.000002320 -0.000003869 0.000001155 -0.000002838 -0.000007059 0.000001712 -0.000001950 -0.000007819 0.000001011 -0.000000812 -0.000004541 0.000000760 0.000001854 0.000001400 -0.000001178 -0.000002544 0.000001054 0.000000318 0.000003263 0.000003388 -0.000001673 -0.000000906 0.000003535 -0.000000536 0.000001670 0.000003969 0.000001256 0.000005222 0.000003524 0.000000161 0.000003152 0.000004350 -0.000002354 -0.000001840 0.000004038 -0.000001859 -0.000000574 0.000004993 -0.000000997 0.000002333 0.000005630 0.000000244 0.000002343 0.000002726 0.000000837 -0.000000637 -0.000000594 0.000001547 0.000002830 0.000000768 0.000001637 0.000004465 0.000001759 0.000002588 0.000003770 -0.000001458 0.000002297 0.000006194 0.000001001 0.000001958 0.000003398 -0.000001100 0.000002773 0.000002939 -0.000003069 0.000001389 0.000002469 -0.000001653 0.000002601 0.000005034 -0.000001052 -0.000000843 -0.000001978 -0.000001093 -0.000000642 -0.000002468 -0.000002355 -0.000002090 -0.000003324 0.000000264 -0.000000174 -0.000000352 -0.000000382 -0.000000610 -0.000003327 0.000000901 -0.000003840 -0.000003698 0.000002318 -0.000002955 -0.000004810 0.000001675 -0.000001739 -0.000004282 -0.000000489 -0.000007418 -0.000000909 -0.000003017 -0.000001881 -0.000000193 0.000004128 -0.000000399 -0.000001224 0.000002362 -0.000000300 -0.000003690 -0.000001521 0.000001448 -0.000000702 0.000007832 242.97500639999998 AuxInfo=1/0/N:23,27,31,35,4,5,15,3,6,13,14,2,1,11,12,39,42,43,22/E:(1,2,3,4)(10,11)(14,15)(17,18)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,16.4,19.4/rA:43nC3C3C3C3C3C3HHHHCCCCCHHHHHHN4CHHHCHHHCHHHCHHHB4HHFF/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s1s11s12;s11;s23;s23;s23;s11;s27;s27;s27;s12;s31;s31;s31;s12;s35;s35;s35;s2;s39;s22;s39;s39;/rC:.6922,.6824,-.0579;1.8071,-.1466,.0455;3.054,.487,-.0104;3.1757,1.8604,-.1611;2.0352,2.6519,-.2621;.7807,2.0628,-.2105;3.9476,-.1235,.0681;4.1575,2.3197,-.2005;2.1187,3.726,-.3806;-.1013,2.6818,-.2898;-1.4078,.2191,1.3237;-1.3835,-.0835,-1.3391;-2.5391,-.8189,1.3348;-2.5163,-1.1002,-1.1371;-3.3932,-.8144,.0744;-3.1476,-.6316,2.2229;-2.0973,-1.8146,1.4621;-3.1083,-1.1186,-2.0554;-2.0738,-2.0979,-1.0292;-4.1651,-1.5831,.1548;-3.9183,.1391,-.0392;-.6189,-.002,.0072;-.4413,-.0815,2.4728;.0379,-1.0563,2.3605;.3388,.6762,2.5557;-1.0136,-.0892,3.403;-1.9484,1.6362,1.4947;-1.1483,2.3747,1.5166;-2.6795,1.9239,.7427;-2.4475,1.6741,2.4656;-1.9189,1.2582,-1.8319;-1.1177,1.9755,-2.0041;-2.4006,1.0772,-2.7955;-2.6627,1.7046,-1.176;-.3966,-.6313,-2.3738;.0821,-1.5532,-2.0368;-.9516,-.8507,-3.2885;.3846,.0917,-2.6114;1.7503,-1.7741,.2185;.5833,-2.2248,.2901;-.3045,-.9864,.1226;2.382,-2.39,-.9026;2.4328,-2.1462,1.4132; Gaussian 16 GINC-IRENE3273 ZOUBRITL TMP_F-H2 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/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 0 242.97500639999998 AuxInfo=1/0/N:23,27,31,35,4,5,15,3,6,13,14,2,1,11,12,39,42,43,22/E:(1,2,3,4)(10,11)(14,15)(17,18)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,16.4,19.4/rA:43nC3C3C3C3C3C3HHHHCCCCCHHHHHHN4CHHHCHHHCHHHCHHHB4HHFF/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s1s11s12;s11;s23;s23;s23;s11;s27;s27;s27;s12;s31;s31;s31;s12;s35;s35;s35;s2;s39;s22;s39;s39;/rC:.6922,.6824,-.0579;1.8071,-.1466,.0455;3.054,.487,-.0104;3.1757,1.8604,-.1611;2.0352,2.6519,-.2621;.7807,2.0628,-.2105;3.9476,-.1235,.0681;4.1575,2.3197,-.2005;2.1187,3.726,-.3806;-.1013,2.6818,-.2898;-1.4078,.2191,1.3237;-1.3835,-.0835,-1.3391;-2.5391,-.8189,1.3348;-2.5163,-1.1002,-1.1371;-3.3932,-.8144,.0744;-3.1476,-.6316,2.2229;-2.0973,-1.8146,1.4621;-3.1083,-1.1186,-2.0554;-2.0738,-2.0979,-1.0292;-4.1651,-1.5831,.1548;-3.9183,.1391,-.0392;-.6189,-.002,.0072;-.4413,-.0815,2.4728;.0379,-1.0563,2.3605;.3388,.6762,2.5557;-1.0136,-.0892,3.403;-1.9484,1.6362,1.4947;-1.1483,2.3747,1.5166;-2.6795,1.9239,.7427;-2.4475,1.6741,2.4656;-1.9189,1.2582,-1.8319;-1.1177,1.9755,-2.0041;-2.4006,1.0772,-2.7955;-2.6627,1.7046,-1.176;-.3966,-.6313,-2.3738;.0821,-1.5532,-2.0368;-.9516,-.8507,-3.2885;.3846,.0917,-2.6114;1.7503,-1.7741,.2185;.5833,-2.2248,.29;-.3045,-.9864,.1226;2.382,-2.39,-.9026;2.4328,-2.1462,1.4132; TMP_F-H2 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 22 23 23 23 27 27 27 31 31 31 35 35 35 39 39 39 2 6 22 3 39 4 7 5 8 6 9 10 13 22 23 27 14 22 31 35 15 16 17 15 18 19 20 21 41 24 25 26 28 29 30 32 33 34 36 37 38 40 42 43 1.3932 1.3917 1.4804 1.3998 1.6376 1.3871 1.0851 1.3919 1.0846 1.3868 1.0839 1.0805 1.5354 1.5506 1.5314 1.5263 1.5355 1.5504 1.5263 1.5313 1.5226 1.0927 1.0967 1.5226 1.0927 1.0967 1.0924 1.0944 1.0398 1.092 1.0907 1.0921 1.0891 1.0876 1.0924 1.0891 1.0924 1.0875 1.092 1.0921 1.0907 1.2531 1.4266 1.4254 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 22 22 23 14 14 14 22 22 31 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 1 1 1 11 11 12 11 11 11 24 24 25 11 11 11 28 28 29 12 12 12 32 32 33 12 12 12 36 36 37 2 2 2 40 40 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 6 22 22 3 39 39 4 7 7 5 8 8 6 9 9 5 10 10 22 23 27 23 27 27 22 31 35 31 35 35 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 41 12 41 41 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 40 42 43 42 43 43 123.1908 115.4925 121.3166 116.1427 124.8509 119.006 122.0502 118.429 119.5208 119.9357 120.1749 119.8894 119.8015 120.551 119.6474 118.879 121.624 119.497 106.5333 109.0793 111.4639 106.7388 114.06 108.7706 106.5219 111.4557 109.1137 114.0269 106.7212 108.8079 113.9124 107.4758 108.5347 111.0913 108.9501 106.5948 113.9069 107.4694 108.519 111.0856 108.9607 106.6191 109.5711 109.4717 110.9549 109.4785 110.9349 106.3675 114.958 115.0177 100.0646 119.5927 101.222 101.2881 112.0246 111.839 108.0415 108.3085 108.1388 108.3631 111.8182 113.9721 107.0752 109.1686 107.1137 107.351 111.8364 107.088 113.9524 107.1015 109.1596 107.3614 112.0856 108.0763 111.8178 108.163 108.2293 108.3435 113.3159 109.3084 109.3538 107.5766 107.7082 109.509 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 22 22 2 2 22 22 2 2 2 6 6 6 1 1 39 39 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 22 22 22 23 23 23 27 27 27 13 13 13 23 23 23 27 27 27 13 13 13 22 22 22 27 27 27 13 13 13 22 22 22 23 23 23 22 22 22 31 31 31 35 35 35 14 14 14 31 31 31 35 35 35 14 14 14 22 22 22 35 35 35 14 14 14 22 22 22 31 31 31 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14 14 14 14 14 14 14 14 14 2 2 2 2 6 6 6 6 22 22 22 22 22 22 3 3 3 3 39 39 39 39 39 39 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 3 39 3 39 5 10 5 10 11 12 41 11 12 41 4 7 4 7 40 42 43 40 42 43 5 8 5 8 6 9 6 9 1 10 1 10 15 16 17 15 16 17 15 16 17 1 12 41 1 12 41 1 12 41 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 15 18 19 15 18 19 15 18 19 1 11 41 1 11 41 1 11 41 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 21 0.0987 -179.685 -179.8148 0.4015 -0.067 179.9023 179.8416 -0.1891 107.597 -107.4885 0.1023 -72.3183 72.5962 -179.813 -0.0567 179.9057 179.7403 -0.2973 -1.9276 118.0351 -122.0894 178.2944 -61.7429 58.1327 -0.015 179.9902 -179.9771 0.0282 0.0498 -179.9682 -179.9554 0.0266 -0.0104 -179.9804 -179.9926 0.0375 -52.5944 -176.1185 68.9613 -167.4646 69.0112 -45.909 72.413 -51.1112 -166.0314 -166.5584 50.2402 -59.769 -50.1135 166.6851 56.676 70.0368 -73.1646 176.8263 62.6861 -175.4988 -56.3235 -52.0513 69.7639 -171.0609 -175.5459 -53.7308 65.4445 178.3477 -57.2444 61.3109 -60.9604 63.4475 -177.9972 58.0435 -177.5486 -58.9932 52.6323 176.1407 -68.9219 -72.3207 51.1877 166.1251 167.493 -68.9986 45.9388 166.565 -50.2545 59.7185 -70.0704 73.1101 -176.917 50.0943 -166.7251 -56.7522 -178.396 -61.3562 57.209 60.957 177.9968 -63.438 -58.0297 59.0101 177.5753 -62.8685 56.2299 175.3906 51.8634 170.9618 -69.8775 175.3293 -65.5724 53.5883 59.3612 179.4316 -63.4738 -179.0983 -59.0279 58.0667 -61.964 58.1065 175.2011 -59.3813 -179.4476 63.4655 179.0949 59.0286 -58.0584 61.9277 -58.1386 -175.2255 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00135 0.00194 0.00236 0.00397 0.00439 0.00569 0.00646 0.01204 0.01236 0.01753 0.01767 0.01978 0.02078 0.02152 0.02398 0.02467 0.02587 0.02744 0.02981 0.03456 0.03851 0.03871 0.03973 0.04198 0.04265 0.04335 0.04388 0.04519 0.04570 0.04603 0.04728 0.04769 0.04886 0.05066 0.05284 0.05321 0.05769 0.05990 0.06085 0.06545 0.06611 0.06925 0.07150 0.07359 0.07584 0.08328 0.08764 0.09479 0.10453 0.11070 0.11688 0.12012 0.12211 0.12249 0.12286 0.12572 0.12702 0.12820 0.13490 0.14181 0.14253 0.14839 0.14873 0.14963 0.15454 0.15585 0.15594 0.15686 0.16084 0.16538 0.17037 0.17775 0.18175 0.18737 0.19380 0.19539 0.21042 0.21153 0.23719 0.24252 0.24526 0.25088 0.26426 0.27770 0.27834 0.28014 0.28413 0.28585 0.29322 0.31038 0.31104 0.32313 0.33072 0.33215 0.33513 0.33882 0.34053 0.34059 0.34187 0.34244 0.34280 0.34347 0.34416 0.34460 0.34469 0.34638 0.34913 0.34950 0.35142 0.35366 0.35803 0.35856 0.36139 0.36279 0.36762 0.37124 0.40102 0.40520 0.43951 0.46548 0.48306 0.51567 0.69049 Angle between quadratic step and forces= 77.28 degrees. 1 2 0.00005040 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 R44 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 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 2.63269 2.62993 2.79749 2.64529 3.09469 2.62118 2.05047 2.63028 2.04958 2.62073 2.04827 2.04188 2.90146 2.93026 2.89386 2.88428 2.90168 2.92983 2.88426 2.89366 2.87735 2.06489 2.07247 2.87727 2.06493 2.07251 2.06427 2.06816 1.96501 2.06350 2.06103 2.06384 2.05805 2.05520 2.06427 2.05805 2.06428 2.05516 2.06360 2.06385 2.06112 2.36796 2.69591 2.69356 2.15009 2.01573 2.11737 2.02707 2.17906 2.07705 2.13018 2.06698 2.08603 2.09327 2.09745 2.09246 2.09093 2.10401 2.08824 2.07483 2.12274 2.08562 1.85936 1.90379 1.94541 1.86294 1.99072 1.89841 1.85916 1.94527 1.90439 1.99014 1.86264 1.89906 1.98815 1.87581 1.89429 1.93891 1.90154 1.86043 1.98805 1.87570 1.89401 1.93881 1.90172 1.86085 1.91238 1.91064 1.93653 1.91076 1.93618 1.85646 2.00640 2.00744 1.74646 2.08729 1.76666 1.76781 1.95520 1.95196 1.88568 1.89034 1.88738 1.89129 1.95159 1.98919 1.86881 1.90535 1.86949 1.87363 1.95191 1.86904 1.98884 1.86927 1.90519 1.87381 1.95626 1.88629 1.95159 1.88780 1.88896 1.89095 1.97774 1.90779 1.90858 1.87757 1.87986 1.91129 0.00172 -3.13609 -3.13836 0.00701 -0.00117 3.13989 3.13883 -0.00330 1.87792 -1.87603 0.00179 -1.26219 1.26704 -3.13833 -0.00099 3.13995 3.13706 -0.00519 -0.03364 2.06010 -2.13086 3.11182 -1.07762 1.01461 -0.00026 3.14142 -3.14119 0.00049 0.00087 -3.14104 -3.14081 0.00046 -0.00018 -3.14125 -3.14146 0.00065 -0.91795 -3.07385 1.20360 -2.92281 1.20447 -0.80126 1.26384 -0.89206 -2.89779 -2.90699 0.87686 -1.04317 -0.87465 2.90920 0.98918 1.22237 -1.27696 3.08620 1.09408 -3.06303 -0.98303 -0.90847 1.21761 -2.98558 -3.06385 -0.93778 1.14222 3.11275 -0.99910 1.07008 -1.06396 1.10737 -3.10664 1.01305 -3.09881 -1.02963 0.91861 3.07423 -1.20291 -1.26223 0.89339 2.89943 2.92330 -1.20425 0.80178 2.90711 -0.87711 1.04228 -1.22296 1.27601 -3.08778 0.87431 -2.90990 -0.99051 -3.11360 -1.07087 0.99849 1.06390 3.10663 -1.10720 -1.01281 1.02992 3.09927 -1.09726 0.98140 3.06114 0.90519 2.98385 -1.21959 3.06007 -1.14445 0.93529 1.03605 3.13167 -1.10783 -3.12586 -1.03023 1.01346 -1.08148 1.01415 3.05784 -1.03640 -3.13195 1.10768 3.12580 1.03024 -1.01331 1.08084 -1.01471 -3.05826 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00009 0.00009 0.00009 0.00009 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 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 0.00003 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00000 -0.00001 -0.00004 -0.00005 -0.00001 -0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00002 0.00004 0.00014 0.00016 0.00017 0.00013 0.00016 0.00016 -0.00001 -0.00000 -0.00003 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00005 0.00005 0.00005 0.00006 0.00006 0.00005 0.00006 0.00005 0.00010 0.00009 0.00009 0.00009 0.00008 0.00009 0.00009 0.00009 0.00009 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 2.63269 2.62993 2.79749 2.64528 3.09470 2.62118 2.05047 2.63028 2.04958 2.62073 2.04827 2.04188 2.90146 2.93026 2.89386 2.88428 2.90168 2.92984 2.88426 2.89367 2.87736 2.06489 2.07247 2.87728 2.06493 2.07251 2.06427 2.06816 1.96502 2.06350 2.06103 2.06384 2.05805 2.05520 2.06427 2.05805 2.06428 2.05516 2.06360 2.06385 2.06112 2.36796 2.69591 2.69359 2.15009 2.01572 2.11737 2.02707 2.17904 2.07707 2.13018 2.06698 2.08603 2.09328 2.09745 2.09246 2.09093 2.10401 2.08824 2.07483 2.12274 2.08562 1.85936 1.90380 1.94541 1.86294 1.99072 1.89840 1.85915 1.94527 1.90440 1.99015 1.86264 1.89905 1.98814 1.87581 1.89429 1.93891 1.90154 1.86043 1.98805 1.87570 1.89401 1.93881 1.90172 1.86086 1.91238 1.91064 1.93652 1.91076 1.93618 1.85647 2.00640 2.00743 1.74646 2.08729 1.76666 1.76781 1.95521 1.95195 1.88568 1.89033 1.88739 1.89129 1.95159 1.98919 1.86881 1.90535 1.86949 1.87363 1.95191 1.86904 1.98885 1.86928 1.90519 1.87381 1.95625 1.88629 1.95159 1.88780 1.88897 1.89095 1.97775 1.90779 1.90858 1.87758 1.87984 1.91130 0.00172 -3.13611 -3.13840 0.00696 -0.00118 3.13987 3.13886 -0.00328 1.87795 -1.87600 0.00181 -1.26221 1.26703 -3.13835 -0.00098 3.13997 3.13708 -0.00515 -0.03350 2.06027 -2.13069 3.11196 -1.07746 1.01477 -0.00027 3.14142 -3.14122 0.00048 0.00087 -3.14103 -3.14083 0.00046 -0.00017 -3.14123 -3.14146 0.00066 -0.91794 -3.07384 1.20360 -2.92281 1.20447 -0.80126 1.26384 -0.89206 -2.89780 -2.90699 0.87686 -1.04315 -0.87463 2.90922 0.98920 1.22238 -1.27695 3.08621 1.09410 -3.06301 -0.98302 -0.90844 1.21762 -2.98557 -3.06383 -0.93776 1.14224 3.11277 -0.99909 1.07009 -1.06395 1.10738 -3.10663 1.01306 -3.09880 -1.02962 0.91862 3.07425 -1.20290 -1.26222 0.89341 2.89945 2.92332 -1.20424 0.80180 2.90709 -0.87712 1.04227 -1.22298 1.27600 -3.08780 0.87429 -2.90992 -0.99053 -3.11355 -1.07082 0.99853 1.06395 3.10669 -1.10715 -1.01276 1.02998 3.09933 -1.09716 0.98149 3.06123 0.90528 2.98393 -1.21951 3.06017 -1.14437 0.93538 1.03605 3.13168 -1.10782 -3.12586 -1.03023 1.01346 -1.08147 1.01416 3.05784 -1.03641 -3.13197 1.10767 3.12578 1.03022 -1.01333 1.08083 -1.01473 -3.05828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000371 0.000050 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.973369e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 22 23 23 23 27 27 27 31 31 31 35 35 35 39 39 39 2 6 22 3 39 4 7 5 8 6 9 10 13 22 23 27 14 22 31 35 15 16 17 15 18 19 20 21 41 24 25 26 28 29 30 32 33 34 36 37 38 40 42 43 1.3932 1.3917 1.4804 1.3998 1.6376 1.3871 1.0851 1.3919 1.0846 1.3868 1.0839 1.0805 1.5354 1.5506 1.5314 1.5263 1.5355 1.5504 1.5263 1.5313 1.5226 1.0927 1.0967 1.5226 1.0927 1.0967 1.0924 1.0944 1.0398 1.092 1.0907 1.0921 1.0891 1.0876 1.0924 1.0891 1.0924 1.0875 1.092 1.0921 1.0907 1.2531 1.4266 1.4254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 22 22 23 14 14 14 22 22 31 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 1 1 1 11 11 12 11 11 11 24 24 25 11 11 11 28 28 29 12 12 12 32 32 33 12 12 12 36 36 37 2 2 2 40 40 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 6 22 22 3 39 39 4 7 7 5 8 8 6 9 9 5 10 10 22 23 27 23 27 27 22 31 35 31 35 35 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 41 12 41 41 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 40 42 43 42 43 43 123.1908 115.4925 121.3166 116.1427 124.8509 119.006 122.0502 118.429 119.5208 119.9357 120.1749 119.8894 119.8015 120.551 119.6474 118.879 121.624 119.497 106.5333 109.0793 111.4639 106.7388 114.06 108.7706 106.5219 111.4557 109.1137 114.0269 106.7212 108.8079 113.9124 107.4758 108.5347 111.0913 108.9501 106.5948 113.9069 107.4694 108.519 111.0856 108.9607 106.6191 109.5711 109.4717 110.9549 109.4785 110.9349 106.3675 114.958 115.0177 100.0646 119.5927 101.222 101.2881 112.0246 111.839 108.0415 108.3085 108.1388 108.3631 111.8182 113.9721 107.0752 109.1686 107.1137 107.351 111.8364 107.088 113.9524 107.1015 109.1596 107.3614 112.0856 108.0763 111.8178 108.163 108.2293 108.3435 113.3159 109.3084 109.3538 107.5766 107.7082 109.509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 22 22 2 2 22 22 2 2 2 6 6 6 1 1 39 39 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 22 22 22 23 23 23 27 27 27 13 13 13 23 23 23 27 27 27 13 13 13 22 22 22 27 27 27 13 13 13 22 22 22 23 23 23 22 22 22 31 31 31 35 35 35 14 14 14 31 31 31 35 35 35 14 14 14 22 22 22 35 35 35 14 14 14 22 22 22 31 31 31 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14 14 14 14 14 14 14 14 2 2 2 2 6 6 6 6 22 22 22 22 22 22 3 3 3 3 39 39 39 39 39 39 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 3 39 3 39 5 10 5 10 11 12 41 11 12 41 4 7 4 7 40 42 43 40 42 43 5 8 5 8 6 9 6 9 1 10 1 10 15 16 17 15 16 17 15 16 17 1 12 41 1 12 41 1 12 41 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 15 18 19 15 18 19 15 18 19 1 11 41 1 11 41 1 11 41 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 0.0987 -179.685 -179.8148 0.4015 -0.067 179.9023 179.8416 -0.1891 107.597 -107.4885 0.1023 -72.3183 72.5962 -179.813 -0.0567 179.9057 179.7403 -0.2973 -1.9276 118.0351 -122.0894 178.2944 -61.7429 58.1327 -0.015 179.9902 -179.9771 0.0282 0.0498 -179.9682 -179.9554 0.0266 -0.0104 -179.9804 -179.9926 0.0375 -52.5944 -176.1185 68.9613 -167.4646 69.0112 -45.909 72.413 -51.1112 -166.0314 -166.5584 50.2402 -59.769 -50.1135 166.6851 56.676 70.0368 -73.1646 176.8263 62.6861 -175.4988 -56.3235 -52.0513 69.7639 -171.0609 -175.5459 -53.7308 65.4445 178.3477 -57.2444 61.3109 -60.9604 63.4475 -177.9972 58.0435 -177.5486 -58.9932 52.6323 176.1407 -68.9219 -72.3207 51.1877 166.1251 167.493 -68.9986 45.9388 166.565 -50.2545 59.7185 -70.0704 73.1101 -176.917 50.0943 -166.7251 -56.7522 -178.396 -61.3562 57.209 60.957 177.9968 -63.438 -58.0297 59.0101 177.5753 -62.8685 56.2299 175.3906 51.8634 170.9618 -69.8775 175.3293 -65.5724 53.5883 59.3612 179.4316 -63.4738 -179.0983 -59.0279 58.0667 -61.964 58.1065 175.2011 -59.3813 -179.4476 63.4655 179.0949 59.0286 -58.0584 61.9277 -58.1386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.393159 0.000000 2.370429 1.399825 0.000000 2.750750 2.438070 1.387066 0.000000 2.392573 2.824557 2.405861 1.391882 0.000000 1.391700 2.449591 2.773318 2.404027 1.386830 0.000000 3.356103 2.140812 1.085064 2.141149 3.386623 3.858364 0.000000 3.835330 3.415806 2.147706 1.084592 2.149012 3.386524 2.466890 0.000000 3.376837 3.908450 3.391671 2.155433 1.083899 2.141324 4.285489 2.483326 0.000000 2.163635 3.428487 3.853822 3.380885 2.136930 1.080518 4.938857 4.275134 2.455017 0.000000 2.555998 3.478915 4.664698 5.089901 4.504141 3.246980 5.511292 6.140683 5.257305 3.221061 0.000000 2.556655 3.478620 4.667213 5.094442 4.508848 3.250279 5.513889 6.146102 5.262752 3.223673 2.680041 0.000000 3.825463 4.582912 5.898948 6.486553 5.959898 4.659794 6.645683 7.553269 6.730076 4.564776 1.535388 3.004301 0.000000 3.825773 4.582491 5.900623 6.489788 5.963222 4.661966 6.647461 7.557291 6.734108 4.566627 3.004153 1.535504 2.487942 0.000000 4.352954 5.243073 6.577849 7.096578 6.449504 5.077564 7.373302 8.179950 7.155682 4.815898 2.563405 2.563388 1.522630 1.522588 0.000000 4.655288 5.433640 6.685687 7.202598 6.619472 5.349118 7.432544 8.242981 7.314415 5.154797 2.135189 4.012438 1.092693 3.450677 2.170210 0.000000 4.040602 4.475852 5.831125 6.629163 6.324570 5.110346 6.429957 7.679813 7.202029 5.222194 2.151906 3.369419 1.096702 2.727928 2.146095 1.755345 0.000000 4.655807 5.433104 6.688329 7.207731 6.624738 5.352475 7.435379 8.249452 7.320922 5.157709 4.012373 2.135223 3.450660 1.092713 2.170116 4.306014 3.725463 0.000000 4.040257 4.474730 5.832145 6.631687 6.327109 5.111758 6.431122 7.683130 7.205240 5.223330 3.368715 2.151823 2.727783 1.096728 2.146213 3.725427 2.507458 1.755660 0.000000 5.363850 6.143488 7.511916 8.114557 7.520180 6.155333 8.243456 9.199145 8.243803 5.907802 3.495334 3.495416 2.149542 2.149591 1.092362 2.493519 2.457315 2.493511 2.457761 0.000000 4.642364 5.733084 6.981047 7.300864 6.465869 5.080428 7.871017 8.366539 7.030465 4.593172 2.857718 2.857297 2.169811 2.169524 1.094422 2.510985 3.063822 2.510517 3.063752 1.750656 0.000000 1.480369 2.430568 3.705393 4.230399 3.762963 2.503996 4.568552 5.314834 4.641458 2.749395 1.550626 1.550402 2.473233 2.472963 2.891606 3.420475 2.754636 3.420197 2.753809 3.885536 3.302715 0.000000 2.876231 3.309272 4.325122 4.877637 4.591767 3.645843 5.004676 5.836195 5.403070 3.922240 1.531365 3.926661 2.497923 4.286613 3.873504 2.772936 2.601489 5.356587 4.358335 4.636301 4.295212 2.473320 0.000000 3.049483 3.052307 4.135156 4.971043 4.961597 4.109841 4.627171 5.909878 5.891833 4.584419 2.188972 4.080885 2.783733 4.331150 4.130106 3.216613 2.437508 5.422369 4.127238 4.775790 4.779028 2.660988 1.091956 0.000000 2.637323 3.022226 3.740705 4.102583 3.836781 3.125695 4.455454 4.987975 4.592519 3.508980 2.185685 4.325807 3.465251 4.994363 4.723020 3.738438 3.651684 6.030344 5.134914 5.581585 5.014443 2.805688 1.090651 1.769214 0.000000 3.934765 4.385448 5.341216 5.835580 5.499237 4.572581 5.977973 6.747448 6.219566 4.706117 2.138640 4.756464 2.671472 4.887968 4.155509 2.498135 2.813969 5.936376 4.980240 4.765969 4.509769 3.419748 1.092137 1.768522 1.769970 0.000000 3.208213 4.402490 5.348847 5.389647 4.470672 3.246218 6.316222 6.373586 4.942200 2.772957 1.526297 3.362510 2.530219 3.838826 3.179654 2.666690 3.454178 4.640758 4.508771 4.131974 2.911092 2.581435 2.485732 3.456078 2.697880 2.737249 0.000000 2.954705 4.153973 4.853342 4.666495 3.657217 2.607957 5.857291 5.576992 4.012308 2.110308 2.179737 3.775311 3.488082 4.581345 4.158159 3.678871 4.295856 5.366874 5.228952 5.159501 3.884744 2.864864 2.729040 3.727091 2.485201 3.106087 1.089074 0.000000 3.681075 4.990220 5.958630 5.924887 4.875225 3.591811 6.968913 6.913071 5.247089 2.878764 2.204819 3.169052 2.809550 3.564493 2.907653 2.990130 3.851397 4.155662 4.436383 3.853857 2.308993 2.914819 3.467719 4.345491 3.735489 3.728968 1.087566 1.773895 0.000000 4.148372 5.222398 6.148735 6.209268 5.337719 4.211236 7.062391 7.152002 5.758620 3.756626 2.121778 4.323967 2.739016 4.547616 3.578399 2.421848 3.647033 5.354854 5.155695 4.347352 3.285315 3.492407 2.665983 3.693717 2.961012 2.458498 1.092362 1.754851 1.756317 0.000000 3.208778 4.402343 5.351890 5.395317 4.476763 3.250264 6.319426 6.380495 4.949597 2.776397 3.361353 1.526285 3.837572 2.530184 3.178524 4.639173 4.508255 2.667110 3.454220 4.131057 2.909206 2.580753 4.744363 5.173184 4.968552 5.480768 3.348091 3.612852 2.765872 4.349791 0.000000 2.955563 4.154276 4.857344 4.673678 3.665058 2.613121 5.861498 5.585600 4.021715 2.114402 3.774003 2.179952 4.580075 3.488240 4.157081 5.365096 5.228661 3.679415 4.296147 5.158619 3.882796 2.864339 4.973092 5.438410 4.959908 5.788778 3.611974 3.543347 3.160137 4.673020 1.089073 0.000000 4.149138 5.222344 6.152887 6.216810 5.345435 4.215936 7.066935 7.161429 5.768157 3.760300 4.323144 2.121942 4.546827 2.739505 3.577614 5.353650 5.155724 2.422791 3.647985 4.346849 3.283329 3.491988 5.739053 6.089486 6.024920 6.457933 4.349964 4.673920 3.648716 5.295010 1.092369 1.754716 0.000000 3.681078 4.989772 5.960090 5.928063 4.878849 3.594155 6.970404 6.917043 5.251761 2.881178 3.167008 2.204556 3.561935 2.808888 2.905529 4.152702 4.434397 2.990284 3.850605 3.851905 2.306340 2.913683 4.630236 5.236641 4.898162 5.186925 2.765385 3.161098 1.931228 3.648050 1.087545 1.773777 1.756422 0.000000 2.876605 3.308190 4.329386 4.885384 4.599191 3.650273 5.009333 5.845684 5.411686 3.925247 3.926489 1.531261 4.287071 2.498469 3.873836 5.356944 4.359661 2.773400 2.602215 4.636943 4.294865 2.472776 4.877939 4.773139 5.152691 5.834865 4.744969 4.973592 4.631765 5.739420 2.486218 2.729862 2.666972 3.467915 0.000000 3.047251 3.047883 4.135320 4.974082 4.964496 4.110779 4.627822 5.914373 5.895785 4.584837 4.080854 2.189675 4.333234 2.786780 4.132842 5.424396 4.130396 3.219867 2.441229 4.779386 4.780879 2.659916 4.772427 4.425443 5.111388 5.738835 5.173553 5.437678 5.238466 6.089760 3.456800 3.727158 3.695670 4.345987 1.092010 0.000000 3.935632 4.384217 5.346096 5.845175 5.508908 4.578591 5.983158 6.759454 6.231290 4.711059 4.756570 2.139006 4.888337 2.671904 4.155898 5.936750 4.980950 2.498693 2.814093 4.766473 4.509824 3.419430 5.834814 5.738668 6.176631 6.734931 5.482402 5.790578 5.189826 6.459234 2.739471 3.108791 2.461575 3.730941 1.092144 1.768842 0.000000 2.638918 3.023076 3.747965 4.113722 3.846804 3.131497 4.463291 5.001085 4.603430 3.512094 4.325962 2.185364 4.994960 3.465503 4.722972 6.030706 5.136871 3.738213 3.652588 5.581855 5.013308 2.805855 5.153784 5.114441 5.200206 6.177397 4.968709 4.960058 4.898523 6.025007 2.697128 2.484829 2.960150 3.734714 1.090697 1.768411 1.769794 0.000000 2.688909 1.637638 2.620029 3.922474 4.461083 3.980713 2.752318 4.767525 5.544904 4.852036 3.894582 3.886521 4.533977 4.527190 5.234279 5.414015 4.043792 5.404239 4.035465 5.918830 5.988277 2.966142 3.570666 2.834694 3.668587 4.540773 5.190262 5.224903 5.794222 5.878868 5.182828 5.217701 5.868869 5.789681 3.554605 2.813888 4.522389 3.654382 0.000000 2.929979 2.424144 3.680869 4.859405 5.118125 4.321309 3.972850 5.802449 6.182240 4.988034 3.317486 3.332844 3.580102 3.592888 4.224764 4.493691 2.954253 4.511365 2.969248 4.793474 5.095177 2.542879 3.226146 2.439183 3.689012 4.098916 4.771584 5.065460 5.297435 5.396345 4.784872 5.079270 5.415475 5.303406 3.255089 2.473143 4.129185 3.718090 1.253073 0.000000 1.952124 2.273738 3.669922 4.505230 4.342742 3.253728 4.339130 5.562752 5.322815 3.696976 2.028124 2.028831 2.547707 2.547905 3.093912 3.552467 2.386295 3.552765 2.385855 3.906603 3.788475 1.039840 2.522146 2.265005 3.016293 3.473999 3.385728 3.735333 3.807273 4.142547 3.385947 3.735899 4.143343 3.806456 2.523211 2.265704 3.474580 3.018597 2.202660 1.532915 0.000000 3.606729 2.502415 3.086172 4.387015 5.094178 4.782312 2.920638 5.081953 6.143880 5.680314 5.111393 4.437321 5.629486 5.070698 6.065517 6.590629 5.097767 5.752281 4.467143 6.680874 6.843648 3.941526 4.969232 4.233328 5.053279 5.946544 6.380381 6.404531 6.850948 7.154428 5.715819 5.702495 6.203037 6.503043 3.602531 2.697479 4.378944 3.615019 1.426614 2.164507 3.199726 0.000000 3.632457 2.502133 3.057155 4.368474 5.097669 4.804353 2.862741 5.052022 6.148133 5.712445 4.511391 5.137543 5.146551 5.664946 6.124450 5.838632 4.542485 6.617447 5.126095 6.740403 6.904227 3.985888 3.694001 2.796515 3.695369 4.479688 5.788584 5.768332 6.568932 6.286456 6.407635 6.424335 7.173910 6.891789 4.964087 4.216646 5.936235 5.039922 1.425368 2.165274 3.240909 2.329178 0.000000 0.5076140 0.3202137 0.2924579 1 -865.436222215 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 3.68D-14 1.00D-09 XBig12= 9.21D+01 3.00D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 3.68D-14 1.00D-09 XBig12= 8.54D+00 3.07D-01. 129 vectors produced by pass 2 Test12= 3.68D-14 1.00D-09 XBig12= 2.07D-01 8.89D-02. 129 vectors produced by pass 3 Test12= 3.68D-14 1.00D-09 XBig12= 1.89D-03 4.73D-03. 129 vectors produced by pass 4 Test12= 3.68D-14 1.00D-09 XBig12= 1.64D-05 4.03D-04. 129 vectors produced by pass 5 Test12= 3.68D-14 1.00D-09 XBig12= 1.02D-07 2.70D-05. 124 vectors produced by pass 6 Test12= 3.68D-14 1.00D-09 XBig12= 7.32D-10 1.83D-06. 38 vectors produced by pass 7 Test12= 3.68D-14 1.00D-09 XBig12= 4.55D-12 1.45D-07. 3 vectors produced by pass 8 Test12= 3.68D-14 1.00D-09 XBig12= 2.55D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 939 with 132 vectors. Isotropic polarizability for W= 0.000000 215.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 68 69 70 71 72 73 74 75 76 77 O O O O O V V V V V -0.408060 -0.399009 -0.338803 -0.334880 -0.330047 0.032653 0.040314 0.041935 0.048313 0.050636 1.540300 2.150899 1.196235 1.870837 1.258882 0.169687 0.786267 0.146151 0.969868 0.616729 8.617332015164D+02 PT457981.100S Wed Jul 7 16:33:02 2021 -10.33903 -10.30385 -10.30382 -10.30240 -10.30074 -10.29687 -10.29681 -10.29600 -10.29135 -10.28683 -10.28636 -10.28536 -10.26977 -6.86171 -1.23012 -1.20225 -1.11760 -0.97042 -0.94948 -0.93782 -0.87661 -0.85573 -0.84537 -0.81700 -0.80970 -0.80137 -0.74274 -0.72214 -0.70849 -0.70004 -0.66962 -0.63575 -0.60723 -0.60480 -0.59708 -0.58301 -0.57428 -0.55584 -0.54503 -0.54212 -0.53715 -0.52540 -0.52012 -0.51701 -0.51306 -0.50721 -0.50427 -0.49614 -0.48993 -0.48486 -0.47388 -0.46783 -0.46598 -0.46026 -0.45897 -0.45515 -0.44135 -0.43926 -0.43758 -0.42958 -0.42358 -0.41781 -0.40806 -0.39901 -0.33880 -0.33488 -0.33005 0.03265 0.04031 0.04194 0.04831 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1.07784 0.91683 0.39759 0.40970 0.37319 1.07086 0.79246 0.80916 0.75940 0.89949 0.60701 0.63477 0.53412 -0.16646 0.00979 0.03948 0.04036 0.00084 0.00094 0.00057 0.00024 0.00022 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 C C C C C C H H H H C C C C C H H H H H H N C H H H C H H H C H H H C H H H B H H F F 0.087924 -0.550238 -0.091209 -0.457294 -0.602282 0.064861 0.243653 0.227722 0.246516 0.201442 -0.248704 -0.249933 -0.121515 -0.115763 -0.692824 0.224905 0.200786 0.224992 0.203664 0.269488 0.150436 0.909211 -0.550996 0.233261 0.201884 0.207323 -0.492039 0.192119 0.152951 0.220187 -0.486709 0.192041 0.220256 0.152733 -0.546658 0.235094 0.206032 0.201687 0.061738 0.235665 -0.345392 -0.208657 -0.208357 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 14 15 22 23 27 31 35 39 42 43 C C C C C C C C C C C N C C C C B F F 0.087924 -0.550238 0.152445 -0.229572 -0.355767 0.266303 -0.248704 -0.249933 0.304177 0.312892 -0.272901 0.563819 0.091472 0.073218 0.078320 0.096154 0.297402 -0.208657 -0.208357 0.00000 245.320 9.384 216.149 -0.447 -3.319 186.036 225.809 -0.139 219.529 0.516 -4.207 181.995 -3.8106 0.0009 0.0011 0.0011 9.1796 12.0725 36.3710 61.0421 78.9164 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.8251 60.9904 78.8965 106.3969 117.7926 137.7129 139.1143 176.9629 196.8209 247.2597 262.4721 272.5628 284.6310 292.8839 306.7376 310.5780 318.4542 331.9484 357.7666 372.0368 375.6581 403.5287 417.9347 448.2049 482.1183 489.1972 499.6357 521.2221 548.8516 564.9246 577.5526 622.1056 661.3027 752.3565 762.1439 763.2505 786.8198 800.1126 815.3049 876.5020 889.2053 910.2619 920.9990 921.3833 939.3503 951.1840 959.0928 965.2040 984.5008 986.7475 999.6616 1008.5531 1027.4413 1028.6867 1031.8224 1075.0467 1086.3248 1091.1407 1097.6300 1105.3581 1123.5573 1153.5365 1180.5260 1190.6780 1197.1939 1219.2081 1243.9824 1251.4541 1263.8719 1265.5438 1273.8100 1280.5008 1308.0716 1327.7171 1351.7104 1379.9790 1405.0431 1406.5205 1415.2335 1426.5008 1438.4497 1448.1108 1470.0628 1478.5308 1482.1314 1486.3862 1488.5320 1493.0081 1501.2702 1506.7989 1507.2700 1512.1350 1515.9516 1526.4582 1530.4126 1542.9215 1555.0486 1647.2721 1681.6534 2161.9598 3043.8295 3044.5032 3060.1215 3061.7764 3063.1344 3078.0289 3082.7808 3106.4015 3106.6781 3112.2606 3140.9977 3142.6254 3145.6978 3149.2011 3151.1353 3152.4947 3154.6776 3179.2028 3185.2403 3197.2373 3198.6333 3210.1005 3242.5834 7.4928 3.0411 4.4052 4.9016 4.1255 4.0400 2.3165 1.5022 5.1119 4.3508 4.6297 1.2157 2.5198 1.1539 1.3211 2.2944 2.3497 2.4056 2.0186 3.3613 3.3928 2.7069 2.4915 1.9219 2.4808 3.2350 9.1152 2.6670 3.7378 3.3166 2.1751 6.4357 4.4954 3.9311 3.3832 3.6743 1.4692 2.8781 2.8259 1.5912 2.4820 1.7366 2.6329 2.0587 3.2013 1.5690 1.8511 3.9433 1.7573 1.6864 1.6961 1.4718 1.3279 1.5202 1.2669 2.2463 1.8840 1.6094 1.3755 2.8126 1.4448 1.9457 1.6394 1.1636 2.3813 2.3391 1.8352 1.9796 1.4783 1.6875 2.2277 1.8752 1.5051 3.8606 1.5565 1.4565 1.5650 1.4981 1.2506 1.3056 1.2169 1.2306 1.5887 1.0499 1.0755 1.0766 1.1211 1.0553 1.2951 1.2947 1.1667 1.1996 1.0532 1.0766 1.0716 1.5547 1.1904 5.3218 5.4232 1.0677 1.0661 1.0672 1.0374 1.0386 1.0597 1.0407 1.0446 1.0961 1.0983 1.1032 1.1013 1.1003 1.0826 1.0984 1.1021 1.1026 1.0966 1.1036 1.0864 1.0959 1.0937 1.0967 1.0934 0.0057 0.0067 0.0162 0.0327 0.0337 0.0451 0.0264 0.0277 0.1167 0.1567 0.1879 0.0532 0.1203 0.0583 0.0732 0.1304 0.1404 0.1562 0.1522 0.2741 0.2821 0.2597 0.2564 0.2275 0.3397 0.4561 1.3407 0.4269 0.6634 0.6236 0.4275 1.4675 1.1583 1.3110 1.1578 1.2611 0.5359 1.0856 1.1067 0.7203 1.1563 0.8478 1.3158 1.0297 1.6643 0.8364 1.0032 2.1644 1.0035 0.9674 0.9986 0.8820 0.8259 0.9478 0.7947 1.5296 1.3099 1.1289 0.9764 2.0247 1.0746 1.5255 1.3461 0.9720 2.0109 2.0486 1.6732 1.8267 1.3913 1.5924 2.1297 1.8115 1.5173 4.0098 1.6756 1.6342 1.8204 1.7462 1.4758 1.5653 1.4835 1.5205 2.0229 1.3523 1.3920 1.4014 1.4636 1.3860 1.7198 1.7320 1.5617 1.6162 1.4260 1.4780 1.4788 2.1806 1.6961 8.5083 9.0360 2.9403 5.8196 5.8281 5.7236 5.7366 5.8583 5.8093 5.8489 6.2321 6.2457 6.2960 6.4018 6.4027 6.3119 6.4180 6.4476 6.4560 6.4299 6.5721 6.4942 6.6003 6.5929 6.6585 6.7736 1.3338 2.1281 0.5657 1.9238 0.0101 15.5574 4.3102 0.8799 7.7911 3.1620 3.8395 0.0648 7.4873 0.8429 0.4129 3.8371 1.2983 0.1697 1.4649 1.4374 1.2408 0.3497 0.8368 0.6970 0.0365 0.0708 0.6392 3.8296 4.9800 13.2017 4.2523 18.5525 0.8853 2.0538 2.2710 23.7777 83.1968 4.6017 0.2213 0.0393 2.7646 10.3237 2.8111 2.9607 141.8750 3.8984 67.8416 202.8817 8.6276 4.1417 12.8294 14.9204 4.3729 4.9523 0.0254 8.3787 3.5297 7.1802 117.2483 2.5447 32.7337 34.7450 12.4596 0.2904 37.2272 43.4822 10.9569 148.7823 1.0689 125.4407 12.0592 40.1295 30.7133 37.7270 8.0065 2.4520 4.5572 0.0779 1.9706 41.7082 47.5038 11.7608 54.5983 1.2005 2.0393 7.4076 4.5406 2.5394 11.1831 6.6373 2.8901 24.4865 27.1283 12.4706 2.5166 35.4676 7.8023 18.0088 13.2697 572.0636 7.2917 16.2226 9.2665 9.0020 27.8717 8.4320 21.8376 32.3233 27.0917 28.9967 52.8708 69.7486 361.2005 28.1065 6.8045 1.6810 44.8202 10.2114 1.2457 11.5215 33.1082 24.6654 3.7372 0.00 0.00 0.04 0.00 0.01 0.08 -0.00 0.01 0.12 -0.00 0.01 0.12 -0.00 0.01 0.07 -0.00 -0.00 0.03 -0.00 0.02 0.16 -0.00 0.02 0.15 -0.00 0.00 0.06 -0.00 -0.01 -0.01 -0.05 0.07 -0.00 0.04 -0.07 0.01 -0.04 0.06 0.01 0.03 -0.05 0.03 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