Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 93 94 447 (5D, 7F) def2SVP 120 120 C1[X(C21H17BIN2)] C1[X(C21H17BIN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 417.95356999999984 0 2 AuxInfo=1/0/N:9,12,5,7,6,8,41,39,19,20,3,4,1,2,18,17,25,23;30,29,31,28,32,33,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:42nC3C3C3C3C3C3C3C3C3HHC3HHHHBC3C3C3HHNHNHIC3C3C3C3C3C3HHHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;;;s28;s29;s30;s31;s27s28s32;s28;s29;s30;s31;s32;s2s7;s39;s1s5;s41;/rC:1.0134,-.4351,1.3373;2.972,.5593,.2694;1.9432,-1.4639,.9674;3.1129,-.8709,.3197;-.4808,-2.1828,2.1494;1.6592,-2.812,1.1976;5.1189,.6515,-.8922;4.2303,-1.5055,-.2259;.4496,-3.1745,1.7894;-1.4385,-2.4736,2.5926;2.3763,-3.5864,.9041;5.2343,-.7498,-.834;5.9101,1.2397,-1.3684;4.3209,-2.5963,-.1836;.2211,-4.2297,1.9674;6.1095,-1.2452,-1.2648;1.6072,.9272,.9016;.9797,2.3949,1.0185;-.8883,3.7236,.9581;-.0811,4.1399,-.033;-1.839,4.1453,1.2808;-.2203,4.9784,-.7139;.9165,3.1631,-.2492;1.823,3.5088,-.5428;-.437,2.4745,1.4226;-.5894,2.2735,2.4038;-3.6035,-.2446,-.213;-1.2597,-1.8454,-1.3259;.0084,-2.0349,-1.8696;.8163,-.9417,-2.1802;.3567,.3483,-1.9318;-.91,.5589,-1.3856;-1.7051,-.5435,-1.0958;-1.876,-2.703,-1.0526;.3792,-3.0516,-2.0168;1.8283,-1.0948,-2.5601;.9956,1.2159,-2.1004;-1.2254,1.5725,-1.1361;4.0081,1.2895,-.3488;3.9488,2.3836,-.4056;-.2031,-.8393,1.9237;-.9588,-.0874,2.1703; /usr/local/CompChem/Gaussian/g16/g16 Output=29_PhI_a.log chk=29_PhI_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 12 12 12 1 1 14 1 14 1 127 12 12 12 12 12 12 1 1 1 1 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 0 0 0 1 1 2 1 2 1 5 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 18 18 19 19 19 20 20 23 23 23 25 25 27 28 28 28 29 29 30 30 31 31 32 32 39 41 3 17 41 4 17 39 4 6 8 9 10 41 9 11 12 13 39 12 14 15 16 18 23 25 20 21 25 22 23 24 37 38 26 38 33 29 33 34 30 35 31 36 32 37 33 38 40 42 1.4352 1.5487 1.4096 1.4381 1.5484 1.4103 1.4625 1.3968 1.3961 1.4067 1.0946 1.3904 1.3945 1.0955 1.4073 1.0948 1.3915 1.396 1.0954 1.0943 1.094 1.6004 1.4837 1.4754 1.3443 1.0889 1.407 1.089 1.4129 1.0136 2.6879 2.8114 1.0131 2.8252 2.1149 1.3927 1.3951 1.0908 1.3943 1.0923 1.3918 1.0917 1.3954 1.0905 1.3898 1.0904 1.0972 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 2 17 17 23 20 20 21 19 19 22 18 18 18 18 20 20 20 24 24 37 18 18 18 19 19 26 29 29 33 28 28 30 29 29 31 30 30 32 31 31 33 27 27 28 23 23 23 25 2 2 7 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 37 38 38 38 39 39 39 41 41 41 17 41 41 17 39 39 4 6 6 3 8 8 10 41 41 9 11 11 13 39 39 12 14 14 6 15 15 8 16 16 2 18 18 23 25 25 21 25 25 22 23 23 20 24 37 38 24 37 38 37 38 38 19 26 38 26 38 38 33 34 34 30 35 35 31 36 36 32 37 37 33 38 38 28 32 32 31 25 32 32 7 40 40 5 42 42 108.0336 117.4412 134.44 107.9606 117.2765 134.7111 109.9812 121.1669 128.8213 109.8971 121.1183 128.9703 119.6755 120.5007 119.813 119.8187 120.3318 119.8449 119.5901 120.3865 120.0234 119.9898 120.2459 119.7636 119.9369 120.0026 120.0592 119.8761 120.0091 120.1148 104.1137 129.4809 126.3866 115.4099 116.4865 99.5073 128.5179 109.0079 121.7372 128.5059 108.8284 121.7951 104.9066 112.7077 102.2473 90.5182 116.1002 128.8305 84.3448 91.2253 141.532 52.7925 105.3982 113.512 90.1538 116.5924 83.9722 140.516 118.8169 120.3508 120.7951 120.5269 119.2338 120.2019 119.7066 120.3131 119.877 120.6294 121.0872 118.1805 118.7654 119.4978 121.6104 119.1655 119.239 121.5492 116.9122 47.2425 112.1916 115.0438 121.3524 119.9511 118.6962 121.1298 119.5232 119.304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 17 17 41 41 3 3 41 41 3 3 17 17 17 17 39 39 4 4 39 39 4 4 17 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 41 41 9 9 10 10 3 3 11 11 13 13 39 39 12 12 13 13 4 4 14 14 1 1 2 2 17 17 17 17 25 25 25 25 17 17 17 23 23 23 21 21 25 25 20 20 20 21 21 21 19 19 19 19 22 22 22 22 18 20 24 38 18 18 20 20 24 24 37 37 18 18 19 19 26 26 33 33 34 34 29 29 34 34 28 28 35 35 29 29 36 36 30 30 37 37 30 32 31 31 38 38 31 31 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 32 32 3 3 3 3 17 17 17 17 41 41 41 41 4 4 4 4 17 17 17 17 39 39 39 39 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 41 41 41 41 9 9 9 9 12 12 12 12 39 39 39 39 12 12 12 12 18 18 18 18 23 23 23 23 23 23 23 23 25 25 25 25 25 25 20 20 20 20 25 25 25 25 25 25 23 23 23 23 23 23 23 23 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 38 38 29 29 29 29 33 33 33 33 30 30 30 30 31 31 31 31 32 32 32 32 37 37 33 33 33 33 38 38 38 38 4 6 4 6 2 18 2 18 5 42 5 42 3 8 3 8 1 18 1 18 7 40 7 40 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 42 1 42 5 15 5 15 8 16 8 16 2 40 2 40 7 16 7 16 23 25 23 25 20 24 37 38 20 24 37 38 19 26 38 19 26 38 22 23 22 23 18 26 38 18 26 38 18 24 37 38 18 24 37 38 31 31 31 31 25 32 25 32 25 32 25 32 23 32 23 32 23 32 30 35 30 35 27 32 27 32 31 36 31 36 32 37 32 37 33 38 33 38 23 23 27 28 27 28 23 25 23 25 0.1535 -178.0006 177.2815 -0.8726 -0.8005 177.6769 -177.2298 1.2476 0.8185 -176.782 176.9924 -0.6081 -1.1357 177.6037 -178.9008 -0.1615 1.1715 -177.3687 178.376 -0.1642 0.2275 -179.591 -176.7805 3.401 0.6283 -177.9835 178.6009 -0.0109 0.4042 179.626 -177.3689 1.8528 -0.0374 -179.7285 178.4379 -1.2532 178.6023 -0.9749 -0.1958 -179.773 -0.3048 177.3009 -179.1012 -1.4955 0.1414 179.7184 -179.0842 0.4928 179.8706 -0.1255 -0.1116 179.8923 -0.0961 179.7246 179.9218 -0.2575 0.176 -179.8279 179.8685 -0.1354 -125.6883 -9.5196 52.4774 168.6461 158.4121 -74.3652 22.2129 74.1265 32.9486 160.1712 -103.2507 -51.337 -157.5213 73.7108 -73.7318 -32.8034 -161.5714 50.986 -0.3753 -169.6863 169.7786 0.4676 21.4757 148.3898 -67.0183 -167.5756 -40.6615 103.9304 -22.0443 -147.1612 97.6954 66.9842 167.7883 42.6714 -72.472 -103.1832 45.1006 -75.7388 158.6633 -36.0875 33.2111 -70.999 -71.7176 -175.9277 162.4058 58.1957 138.2509 34.0408 -33.4221 64.3816 72.0471 169.8508 -162.5211 -64.7174 -0.1243 177.6554 -177.9232 -0.1435 -178.0491 -0.5433 -0.2603 177.2455 0.6745 176.9748 -177.0837 -0.7833 -0.5727 175.6724 -176.8894 -0.6443 -0.077 175.9021 -176.4291 -0.45 -138.3279 38.0067 178.1467 0.6427 2.2562 -175.2478 -33.9236 -85.7024 141.9375 90.1586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 473 A 447 A 786 473 2346.3040277089 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 48 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00098 0.00146 0.00466 0.00542 0.00690 0.00881 0.01056 0.01301 0.01443 0.01559 0.01670 0.01725 0.01784 0.01863 0.01885 0.01967 0.02005 0.02060 0.02073 0.02078 0.02090 0.02092 0.02108 0.02115 0.02135 0.02142 0.02146 0.02150 0.02160 0.02183 0.02194 0.02236 0.02281 0.02334 0.02363 0.02472 0.02669 0.03279 0.03529 0.04514 0.05428 0.06215 0.08344 0.11654 0.13667 0.15828 0.15904 0.15960 0.15964 0.15987 0.15995 0.15999 0.16002 0.16003 0.16005 0.16013 0.16107 0.16155 0.16412 0.18079 0.21702 0.21822 0.21895 0.22009 0.22188 0.22258 0.22674 0.22995 0.23435 0.24054 0.24479 0.24717 0.24949 0.25261 0.26233 0.27131 0.28135 0.29587 0.31775 0.32466 0.33479 0.34010 0.34185 0.34195 0.34266 0.34293 0.34331 0.34349 0.34368 0.34581 0.34644 0.34720 0.34917 0.35036 0.35139 0.35603 0.36264 0.36902 0.39115 0.40549 0.41515 0.41736 0.42872 0.43064 0.43563 0.44385 0.44812 0.44964 0.45404 0.45522 0.45971 0.46076 0.46698 0.46851 0.47120 0.47468 0.47677 0.48301 0.53298 -5.42700721e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 2.68828 2.95400 2.64553 2.68918 2.95569 2.64611 2.79171 2.63099 2.63136 2.64015 2.06477 2.63870 2.64143 2.06623 2.64016 2.06518 2.63880 2.64056 2.06623 2.06452 2.06451 2.87160 2.58207 2.58028 2.56504 2.05062 2.60281 2.05057 2.60610 1.90895 6.83044 7.13840 1.91369 6.49136 3.99050 2.63427 2.63365 2.06239 2.63177 2.06217 2.63362 2.06270 2.63576 2.06457 2.63528 2.06235 2.07138 2.06984 1.86381 2.06083 2.35660 1.86286 2.05834 2.36039 1.93112 2.11579 2.23559 1.93170 2.11658 2.23442 2.09106 2.09897 2.09315 2.08469 2.10697 2.09151 2.09032 2.09857 2.09429 2.08559 2.10602 2.09157 2.09774 2.09278 2.09264 2.09708 2.09291 2.09318 1.83299 2.20973 2.21464 2.23627 2.23348 1.81105 2.28088 1.86334 2.13896 2.27934 1.86102 2.14273 1.94408 2.13594 1.73831 1.39293 2.19971 1.55592 1.15049 1.36872 2.05102 0.68265 1.94464 2.13799 1.63968 2.18536 1.20663 1.69044 2.07602 2.09484 2.11178 2.10409 2.08181 2.09655 2.09137 2.09058 2.10107 2.10110 2.09960 2.08248 2.07759 2.09832 2.10722 2.08449 2.08234 2.11611 1.36019 0.59789 1.30298 1.37524 2.11014 2.11394 2.05904 2.10800 2.11399 2.06119 0.04603 -3.05872 3.13048 0.02573 -0.06298 2.84839 -3.13322 -0.22185 -0.02703 3.10988 3.03713 -0.10915 -0.03251 3.07809 -3.12271 -0.01211 0.05780 -2.85271 3.13490 0.22438 0.01150 -3.11815 -3.06017 0.09336 -0.00884 -3.11681 3.09272 -0.01525 -0.00701 3.12959 -3.10479 0.03181 0.00426 -3.13539 3.10905 -0.03061 -3.13051 0.00304 0.00955 -3.14008 0.00996 -3.12709 -3.13317 0.01297 -0.01087 3.13876 3.13567 0.00211 3.13118 -0.00431 -0.00501 -3.14050 -0.00320 3.12682 -3.13938 -0.00935 0.00442 3.13991 -3.13909 -0.00360 -3.00149 0.05371 -0.13907 2.91613 3.04136 -0.01608 1.42052 2.01233 -0.03015 -3.08758 -1.65099 -1.05917 -3.03740 -0.07336 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0.00010 0.00013 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00001 2.68827 2.95402 2.64553 2.68917 2.95569 2.64612 2.79171 2.63099 2.63136 2.64016 2.06477 2.63870 2.64142 2.06623 2.64016 2.06518 2.63880 2.64056 2.06623 2.06452 2.06451 2.87160 2.58207 2.58028 2.56504 2.05062 2.60281 2.05057 2.60611 1.90896 6.83000 7.13816 1.91369 6.49145 3.99050 2.63428 2.63363 2.06239 2.63175 2.06218 2.63364 2.06271 2.63574 2.06458 2.63530 2.06234 2.07138 2.06984 1.86381 2.06083 2.35659 1.86287 2.05835 2.36037 1.93112 2.11579 2.23558 1.93169 2.11658 2.23443 2.09106 2.09897 2.09315 2.08469 2.10697 2.09152 2.09032 2.09856 2.09429 2.08559 2.10602 2.09157 2.09773 2.09278 2.09264 2.09708 2.09291 2.09318 1.83297 2.20974 2.21462 2.23622 2.23353 1.81106 2.28088 1.86333 2.13895 2.27934 1.86103 2.14272 1.94407 2.13588 1.73859 1.39303 2.19978 1.55575 1.15042 1.36854 2.05090 0.68270 1.94464 2.13805 1.63966 2.18530 1.20651 1.69053 2.07601 2.09483 2.11179 2.10409 2.08179 2.09656 2.09137 2.09058 2.10107 2.10110 2.09959 2.08250 2.07759 2.09835 2.10718 2.08453 2.08230 2.11612 1.36004 0.59791 1.30282 1.37526 2.11014 2.11394 2.05905 2.10800 2.11400 2.06118 0.04604 -3.05869 3.13046 0.02573 -0.06302 2.84824 -3.13322 -0.22196 -0.02703 3.10992 3.03708 -0.10915 -0.03256 3.07805 -3.12275 -0.01213 0.05786 -2.85255 3.13494 0.22453 0.01152 -3.11811 -3.06013 0.09342 -0.00882 -3.11680 3.09272 -0.01526 -0.00701 3.12957 -3.10476 0.03182 0.00427 -3.13539 3.10907 -0.03059 -3.13052 0.00304 0.00955 -3.14008 0.00996 -3.12713 -3.13316 0.01293 -0.01087 3.13876 3.13569 0.00213 3.13116 -0.00432 -0.00502 -3.14050 -0.00321 3.12680 -3.13938 -0.00938 0.00443 3.13991 -3.13908 -0.00359 -3.00115 0.05403 -0.13886 2.91632 3.04135 -0.01598 1.42057 2.01233 -0.03014 -3.08747 -1.65092 -1.05916 -3.03735 -0.07336 -1.83115 0.03428 2.99827 1.24048 0.01498 -3.14099 -3.12086 0.00636 -0.02618 -2.98438 -1.52644 3.12059 0.16239 1.62033 0.01534 3.06892 1.76051 1.19300 -3.13923 -0.08565 -1.39406 -1.96157 -0.03351 -1.98047 2.08376 -1.08923 0.64103 -0.97501 -1.43745 -3.05348 2.75850 1.14246 2.72382 1.10778 -0.63156 0.74942 1.31338 2.69435 -2.78564 -1.40467 0.00987 3.11023 -3.09631 0.00405 -3.11678 0.00113 -0.01095 3.10695 -0.01211 3.11019 -3.11213 0.01018 0.00332 -3.13951 -3.11887 0.02148 0.00745 3.13749 -3.13292 -0.00288 -1.77257 1.36780 3.10822 -0.00972 -0.02176 -3.13970 -1.25276 -1.86325 1.87708 1.26659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001089 0.000215 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.723453e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 18 18 19 19 19 20 20 23 23 23 25 25 27 28 28 28 29 29 30 30 31 31 32 32 39 41 3 17 41 4 17 39 4 6 8 9 10 41 9 11 12 13 39 12 14 15 16 18 23 25 20 21 25 22 23 24 37 38 26 38 33 29 33 34 30 35 31 36 32 37 33 38 40 42 1.4226 1.5632 1.4 1.4231 1.5641 1.4003 1.4773 1.3923 1.3925 1.3971 1.0926 1.3963 1.3978 1.0934 1.3971 1.0928 1.3964 1.3973 1.0934 1.0925 1.0925 1.5196 1.3664 1.3654 1.3574 1.0851 1.3773 1.0851 1.3791 1.0102 3.6145 3.7775 1.0127 3.4351 2.1117 1.394 1.3937 1.0914 1.3927 1.0913 1.3937 1.0915 1.3948 1.0925 1.3945 1.0913 1.0961 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 2 17 17 23 20 20 21 19 19 22 18 18 18 18 20 20 20 24 24 37 18 18 18 19 19 26 29 29 33 28 28 30 29 29 31 30 30 32 31 31 33 27 27 28 23 23 23 25 2 2 7 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 37 38 38 38 39 39 39 41 41 41 17 41 41 17 39 39 4 6 6 3 8 8 10 41 41 9 11 11 13 39 39 12 14 14 6 15 15 8 16 16 2 18 18 23 25 25 21 25 25 22 23 23 20 24 37 38 24 37 38 37 38 38 19 26 38 26 38 38 33 34 34 30 35 35 31 36 36 32 37 37 33 38 38 28 32 32 31 25 32 32 7 40 40 5 42 42 106.7883 118.0769 135.023 106.7341 117.9343 135.2406 110.645 121.2257 128.0898 110.678 121.2712 128.0229 119.809 120.2623 119.9287 119.4439 120.7205 119.835 119.7665 120.239 119.9938 119.4956 120.666 119.8383 120.1914 119.9076 119.8994 120.1537 119.9148 119.9306 105.0224 126.6083 126.8894 128.129 127.9691 103.7654 130.6846 106.7613 122.5533 130.5966 106.6288 122.7694 111.3877 122.3805 99.598 79.8088 126.0343 89.1475 65.9181 78.4218 117.5148 39.1131 111.4198 122.498 93.947 125.2118 69.135 96.8549 118.947 120.0254 120.9959 120.5555 119.2787 120.1235 119.8267 119.7814 120.3826 120.3844 120.2981 119.3175 119.0369 120.2248 120.7349 119.4328 119.3091 121.2444 77.933 34.2566 74.6553 78.7957 120.9022 121.1201 117.9744 120.7795 121.1226 118.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 17 17 41 41 3 3 41 41 3 3 17 17 17 17 39 39 4 4 39 39 4 4 17 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 41 41 9 9 10 10 3 3 11 11 13 13 39 39 12 12 13 13 4 4 14 14 1 1 2 2 17 17 17 17 25 25 25 25 17 17 17 23 23 23 21 21 25 25 20 20 20 21 21 21 19 19 19 19 22 22 22 22 18 20 24 38 18 18 20 20 24 24 37 37 18 18 19 19 26 26 33 33 34 34 29 29 34 34 28 28 35 35 29 29 36 36 30 30 37 37 30 32 31 31 38 38 31 31 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 32 3 3 3 3 17 17 17 17 41 41 41 41 4 4 4 4 17 17 17 17 39 39 39 39 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 41 41 41 41 9 9 9 9 12 12 12 12 39 39 39 39 12 12 12 12 18 18 18 18 23 23 23 23 23 23 23 23 25 25 25 25 25 25 20 20 20 20 25 25 25 25 25 25 23 23 23 23 23 23 23 23 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 38 38 29 29 29 29 33 33 33 33 30 30 30 30 31 31 31 31 32 32 32 32 37 37 33 33 33 33 38 38 38 4 6 4 6 2 18 2 18 5 42 5 42 3 8 3 8 1 18 1 18 7 40 7 40 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 42 1 42 5 15 5 15 8 16 8 16 2 40 2 40 7 16 7 16 23 25 23 25 20 24 37 38 20 24 37 38 19 26 38 19 26 38 22 23 22 23 18 26 38 18 26 38 18 24 37 38 18 24 37 38 31 31 31 31 25 32 25 32 25 32 25 32 23 32 23 32 23 32 30 35 30 35 27 32 27 32 31 36 31 36 32 37 32 37 33 38 33 38 23 23 27 28 27 28 23 25 23 2.6371 -175.2518 179.3631 1.4743 -3.6085 163.2009 -179.5205 -12.7111 -1.549 178.1828 174.0145 -6.2537 -1.8628 176.3616 -178.9181 -0.6938 3.312 -163.4481 179.6164 12.8563 0.659 -178.6571 -175.3347 5.3492 -0.5065 -178.5799 177.1996 -0.8738 -0.4014 179.3124 -177.8911 1.8227 0.2443 -179.6447 178.1353 -1.7537 -179.3652 0.1744 0.5471 -179.9134 0.5707 -179.169 -179.5172 0.7431 -0.623 179.8374 179.6606 0.121 179.4032 -0.2472 -0.2872 -179.9376 -0.1833 179.1537 -179.873 -0.536 0.2534 179.9038 -179.8567 -0.2063 -171.9727 3.0774 -7.9682 167.082 174.2569 -0.9213 81.3896 115.2979 -1.7272 -176.9054 -94.5946 -60.6862 -174.03 -4.2034 -104.9114 1.9629 171.7895 71.0815 0.8628 -179.9622 -178.813 0.3621 -1.4977 -170.9921 -87.4609 178.794 9.2996 92.8309 0.8806 175.8446 100.858 68.3499 -179.8643 -4.9004 -79.887 -112.395 -1.9083 -113.4624 119.4092 -62.4079 36.7302 -55.8472 -82.3605 -174.9379 158.0543 65.4769 156.0471 63.4697 -36.187 42.9541 75.2488 154.3899 -159.6034 -80.4623 0.5666 178.2047 -177.4063 0.2317 -178.5794 0.0639 -0.6268 178.0165 -0.6948 178.2 -178.3129 0.5819 0.1896 -179.8825 -178.6984 1.2295 0.4277 179.7665 -179.5008 -0.1621 -101.5665 78.3622 178.0876 -0.5574 -1.2477 -179.8927 -71.7787 -106.7563 107.5487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0449905524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.95356999999984 AuxInfo=1/0/N:9,12,5,7,6,8,41,39,19,20,3,4,1,2,18,17,25,23;30,29,31,28,32,33,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:42nC3C3C3C3C3C3C3C3C3HHC3HHHHBC3C3C3HHNHNHIC3C3C3C3C3C3HHHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;;;s28;s29;s30;s31;s27s28s32;s28;s29;s30;s31;s32;s2s7;s39;s1s5;s41;/rC:1.0134,-.4351,1.3373;2.972,.5593,.2694;1.9432,-1.4638,.9674;3.1129,-.8709,.3198;-.4808,-2.1828,2.1494;1.6592,-2.812,1.1976;5.1189,.6515,-.8922;4.2303,-1.5055,-.2259;.4496,-3.1745,1.7894;-1.4385,-2.4736,2.5925;2.3763,-3.5864,.9041;5.2342,-.7498,-.834;5.9101,1.2397,-1.3684;4.3209,-2.5963,-.1836;.2211,-4.2297,1.9674;6.1095,-1.2452,-1.2648;1.6072,.9272,.9016;.9797,2.3949,1.0185;-.8883,3.7236,.9581;-.0811,4.1399,-.033;-1.8389,4.1453,1.2808;-.2203,4.9784,-.7139;.9166,3.1631,-.2492;1.823,3.5089,-.5428;-.437,2.4745,1.4226;-.5894,2.2735,2.4037;-3.6035,-.2446,-.213;-1.2597,-1.8454,-1.3259;.0084,-2.0348,-1.8696;.8163,-.9417,-2.1802;.3567,.3483,-1.9318;-.91,.5589,-1.3856;-1.7051,-.5435,-1.0958;-1.876,-2.703,-1.0526;.3792,-3.0516,-2.0168;1.8283,-1.0948,-2.5601;.9956,1.2158,-2.1004;-1.2254,1.5725,-1.1361;4.0081,1.2895,-.3488;3.9488,2.3836,-.4056;-.2031,-.8393,1.9237;-.9588,-.0875,2.1703; 0.000000 2.442425 0.000000 1.435216 2.374575 0.000000 2.373473 1.438067 1.462530 0.000000 2.438545 4.793263 2.791101 4.240680 0.000000 2.466986 3.735042 1.396828 2.579047 2.425155 0.000000 4.796603 2.442834 4.244738 2.794811 6.974396 5.322871 0.000000 3.733403 2.468261 2.579999 1.396102 5.319386 3.216226 2.426152 0.000000 2.833091 4.755403 2.415141 3.815636 1.406720 1.394490 6.605426 4.597890 0.000000 3.426730 5.835023 3.885482 5.333771 1.094559 3.414093 8.056656 6.404417 2.168301 0.000000 3.460613 4.236136 2.167207 2.873659 3.418156 1.095496 5.358083 3.007454 2.159908 4.317603 0.000000 4.757072 2.837154 3.819104 2.417869 6.604273 4.600121 1.407268 1.395956 5.971081 7.696645 4.385828 0.000000 5.839840 3.431887 5.338610 3.889599 8.058050 6.408639 1.094819 3.415115 7.698910 9.136687 6.398730 2.168088 0.000000 4.233675 3.461666 2.874118 2.165578 5.354495 3.006503 3.418696 1.095423 4.383336 6.394762 2.438245 2.160293 4.317938 0.000000 3.927316 5.778013 3.408221 4.728494 2.171576 2.161182 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3.979897 4.889384 5.641083 5.634521 4.878507 3.975659 3.694242 5.287978 6.492346 6.493857 5.290393 5.787270 6.142797 1.095312 0.000000 C21H17BIN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.95356999999984 AuxInfo=1/0/N:9,12,5,7,6,8,41,39,19,20,3,4,1,2,18,17,25,23;30,29,31,28,32,33,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:42nC3C3C3C3C3C3C3C3C3HHC3HHHHBC3C3C3HHNHNHIC3C3C3C3C3C3HHHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;;;s28;s29;s30;s31;s27s28s32;s28;s29;s30;s31;s32;s2s7;s39;s1s5;s41;/rC:1.0126,-1.1269,1.2392;2.6981,.5499,.5287;2.0846,-1.7557,.5468;3.0915,-.7583,.1299;-.0486,-3.3046,1.4444;2.0784,-3.1255,.2982;4.7128,1.4068,-.5325;4.2643,-.9726,-.5895;1.0035,-3.8999,.744;-.8807,-3.9175,1.799;2.9014,-3.5984,-.2446;5.0752,.1153,-.9232;5.3566,2.2519,-.7884;4.5541,-1.9814,-.8959;.9897,-4.9751,.5506;5.9978,-.0449,-1.4861;1.3035,.4088,1.2226;.3097,1.5225,1.5075;-1.6211,2.6332,1.9241;-.6842,3.559,1.5964;-2.6685,2.7478,2.1836;-.7535,4.6397,1.5267;.4858,2.8692,1.3578;1.3557,3.2684,1.0347;-.9973,1.4058,1.885;-1.4651,.5105,1.9565;-3.2689,-.5584,-.3829;-.4807,-.6611,-1.6114;.685,-.1395,-2.1702;.82,1.2313,-2.3751;-.2234,2.0895,-2.0329;-1.4009,1.5838,-1.4824;-1.5143,.2099,-1.2719;-.5608,-1.7318,-1.4154;1.5092,-.8131,-2.4107;1.7497,1.6291,-2.7862;-.1265,3.166,-2.1921;-2.2149,2.2586,-1.2118;3.5358,1.6191,.1883;3.2945,2.6454,.4881;-.0395,-1.9308,1.694;-.8753,-1.5034,2.2583; 0.2644792 0.1440188 0.1208903 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 471 471 471 471 471 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 472 472 472 472 472 MxSgAt= 42 MxSgA2= 42. 1 0.7568 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 C C C C C C C C C H H C H H H H B C C C H H N H N H I C C C C C C H H H H H C H C H 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 13 13 13 1 1 14 1 14 1 127 13 13 13 13 13 13 1 1 1 1 1 13 1 13 1 -0.00782 -0.01328 0.00415 0.00415 -0.00317 -0.00293 -0.00423 -0.00397 0.00426 0.00014 0.00014 0.00535 0.00018 0.00015 -0.00035 -0.00044 0.04914 0.11930 -0.00304 0.00305 -0.00026 -0.00069 0.11083 0.00439 0.07390 0.00365 0.00000 0.00053 -0.00027 0.00037 -0.00075 0.00050 -0.00032 -0.00004 0.00002 -0.00003 0.00000 -0.00007 0.00540 -0.00041 0.00455 -0.00034 -8.79316 -14.92377 4.66186 4.66960 -3.56355 -3.29089 -4.75330 -4.46268 4.78754 0.61179 0.64390 6.01795 0.82609 0.67883 -1.56861 -1.96989 70.48509 134.11340 -3.41544 3.42680 -1.18232 -3.06610 35.80981 19.63135 23.87780 16.30948 0.00011 0.60013 -0.30077 0.41428 -0.84161 0.55825 -0.35871 -0.15831 0.10161 -0.12674 0.00451 -0.30185 6.06974 -1.84384 5.11812 -1.52197 -3.13762 -5.32517 1.66347 1.66623 -1.27156 -1.17427 -1.69610 -1.59240 1.70831 0.21830 0.22976 2.14735 0.29477 0.24222 -0.55972 -0.70291 25.15083 47.85500 -1.21871 1.22277 -0.42188 -1.09406 12.77783 7.00495 8.52019 5.81963 0.00004 0.21414 -0.10732 0.14782 -0.30031 0.19920 -0.12800 -0.05649 0.03626 -0.04523 0.00161 -0.10771 2.16584 -0.65793 1.82627 -0.54308 -2.93308 -4.97803 1.55503 1.55761 -1.18867 -1.09772 -1.58553 -1.48859 1.59695 0.20407 0.21478 2.00737 0.27555 0.22643 -0.52323 -0.65708 23.51130 44.73542 -1.13927 1.14306 -0.39438 -1.02274 11.94487 6.54831 7.96478 5.44026 0.00004 0.20018 -0.10033 0.13819 -0.28073 0.18621 -0.11965 -0.05281 0.03389 -0.04228 0.00150 -0.10068 2.02465 -0.61504 1.70722 -0.50767 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 0.000491 0.005923 -0.011063 -0.006289 0.001473 0.001463 0.003362 0.002672 -0.005640 -0.000727 -0.000350 -0.004372 0.000954 0.000556 -0.001604 0.001575 0.000032 -0.093030 -0.007374 -0.026287 0.003018 -0.004444 -0.135899 0.013768 0.010900 -0.009087 0.000908 -0.001131 -0.000398 -0.002171 -0.002363 -0.000298 0.000301 -0.000232 -0.000540 -0.000918 -0.004477 0.001213 -0.000154 0.003040 -0.011458 -0.000411 0.017098 0.010830 -0.006845 -0.012651 0.007469 0.006649 0.006377 0.005614 -0.010858 0.001575 0.001257 -0.016019 -0.000249 0.000064 0.002351 -0.001489 -0.027515 0.016576 0.019829 0.024947 0.000669 0.005099 0.020678 -0.011590 0.033867 -0.013550 -0.000276 -0.000472 0.001528 -0.000301 0.000969 -0.000638 0.001290 0.000624 0.000639 0.000136 -0.000885 -0.002787 -0.015798 -0.000910 -0.008178 0.003056 -0.017589 -0.016753 0.017908 0.018940 -0.008942 -0.008112 -0.009739 -0.008286 0.016498 -0.000848 -0.000907 0.020391 -0.000706 -0.000620 -0.000747 -0.000086 0.027484 0.076453 -0.012455 0.001340 -0.003687 -0.000655 0.115222 -0.002178 -0.044766 0.022637 -0.000632 0.001603 -0.001129 0.002471 0.001394 0.000935 -0.001592 -0.000392 -0.000099 0.000782 0.005362 0.001574 0.015951 -0.002130 0.019636 -0.002645 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 0.003776 -0.004173 0.002487 0.000018 -0.000592 0.000578 -0.002119 -0.001454 0.000860 0.000556 0.000074 -0.000024 -0.000949 -0.000679 0.001022 -0.001925 -0.050138 0.225048 -0.001333 0.000336 -0.004679 -0.002985 0.142501 0.014638 0.250665 0.009141 0.001178 0.001087 0.000573 0.000197 0.000979 0.000871 0.001783 0.000816 0.000228 -0.000429 -0.000640 0.002600 0.000227 -0.000316 0.003806 0.001126 -0.009997 -0.013830 0.009480 0.015506 -0.005958 -0.005528 -0.009418 -0.008439 0.015642 -0.000283 -0.000202 0.018741 -0.000850 -0.000747 0.000535 -0.000911 0.072498 0.243082 -0.003979 0.003149 -0.002095 0.001332 0.168034 -0.017636 0.208134 -0.014786 0.000577 0.001993 -0.000357 0.001107 0.000125 0.004220 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0.8986 -0.016 -0.011 0.027 -2.145 -1.481 3.626 -0.765 -0.528 1.294 -0.715 -0.494 1.209 4 C 13 0.4015 0.158 0.9021 0.9093 -0.1866 -0.372 0.1096 0.9696 -0.2186 -0.0121 0.004 0.0081 -1.63 0.541 1.089 -0.582 0.193 0.389 -0.544 0.18 0.363 5 C 13 0.4156 -0.0024 0.9095 0.888 -0.2151 -0.4064 0.1966 0.9766 -0.0872 -0.0106 0.0039 0.0068 -1.427 0.517 0.91 -0.509 0.184 0.325 -0.476 0.172 0.304 6 C 13 0.4663 0.0754 0.8814 0.4124 0.8629 -0.2921 0.7826 -0.4997 -0.3713 -0.0148 0.0056 0.0092 -1.984 0.751 1.232 -0.708 0.268 0.44 -0.662 0.251 0.411 7 C 13 0.4791 0.0623 0.8756 0.3619 0.8947 -0.2617 0.7997 -0.4423 -0.4061 -0.0129 0.0052 0.0078 -1.737 0.695 1.042 -0.62 0.248 0.372 -0.579 0.232 0.347 8 C 13 0.872 -0.1993 -0.4471 0.1681 0.9797 -0.1088 0.4597 0.0197 0.8878 -0.0139 -0.0107 0.0246 -1.86 -1.442 3.302 -0.664 -0.515 1.178 -0.62 -0.481 1.101 9 C 13 0.558 0.0631 0.8274 0.7976 -0.3162 -0.5137 0.2292 0.9466 -0.2268 -0.0011 -8.0E-4 0.0018 -0.578 -0.408 0.986 -0.206 -0.146 0.352 -0.193 -0.136 0.329 10 H 1 0.291 0.0878 0.9527 0.955 -0.0873 -0.2836 0.0583 0.9923 -0.1093 -0.001 -3.0E-4 0.0013 -0.528 -0.158 0.686 -0.188 -0.056 0.245 -0.176 -0.053 0.229 11 H 1 0.4076 0.8717 -0.2721 0.782 -0.4871 -0.3889 0.4715 0.0542 0.8802 -0.0169 -0.0137 0.0306 -2.272 -1.835 4.107 -0.811 -0.655 1.466 -0.758 -0.612 1.37 12 C 13 0.373 -0.0372 0.9271 0.4265 0.8943 -0.1357 0.824 -0.446 -0.3494 -0.0011 -8.0E-4 0.0018 -0.568 -0.408 0.976 -0.203 -0.145 0.348 -0.189 -0.136 0.325 13 H 1 0.4807 0.1526 0.8635 0.3678 0.8589 -0.3565 0.796 -0.4889 -0.3567 -0.001 -3.0E-4 0.0013 -0.535 -0.163 0.698 -0.191 -0.058 0.249 -0.178 -0.054 0.233 14 H 1 0.866 -0.2527 -0.4315 0.4515 0.0241 0.892 0.215 0.9673 -0.1349 -0.0022 -5.0E-4 0.0027 -1.157 -0.263 1.42 -0.413 -0.094 0.507 -0.386 -0.088 0.474 15 H 1 0.3616 0.8973 -0.2531 0.4566 0.0663 0.8872 0.8129 -0.4364 -0.3858 -0.0026 -5.0E-4 0.003 -1.369 -0.254 1.622 -0.488 -0.09 0.579 -0.457 -0.085 0.541 16 H 1 0.6123 0.7906 -0.0087 -0.5385 0.425 0.7276 0.579 -0.4408 0.6859 -0.0657 -0.0584 0.1241 -11.255 -9.993 21.248 -4.016 -3.566 7.582 -3.754 -3.333 7.088 17 B 11 -0.6602 0.7264 -0.1913 -0.5886 -0.3421 0.7325 0.4666 0.5961 0.6534 -0.2702 -0.2647 0.5349 -36.258 -35.523 71.781 -12.938 -12.675 25.613 -12.094 -11.849 23.944 18 C 13 0.3398 -0.2539 0.9056 0.9371 0.1731 -0.3031 -0.0798 0.9516 0.2967 -0.017 -0.0063 0.0233 -2.279 -0.85 3.129 -0.813 -0.303 1.116 -0.76 -0.283 1.044 19 C 13 0.9774 0.0894 -0.1913 0.2092 -0.5354 0.8183 0.0293 0.8398 0.542 -0.0269 -0.0148 0.0417 -3.606 -1.99 5.596 -1.287 -0.71 1.997 -1.203 -0.664 1.867 20 C 13 0.3606 0.1554 0.9197 0.5143 0.7894 -0.335 0.7781 -0.5939 -0.2048 -0.0043 -0.0028 0.0071 -2.317 -1.493 3.81 -0.827 -0.533 1.359 -0.773 -0.498 1.271 21 H 1 0.9635 0.2668 -0.0228 -0.1024 0.4457 0.8893 -0.2475 0.8545 -0.4567 -0.0053 -0.003 0.0083 -2.829 -1.611 4.44 -1.009 -0.575 1.584 -0.944 -0.537 1.481 22 H 1 0.9292 -0.3059 -0.2075 0.0928 0.7364 -0.6702 0.3578 0.6035 0.7126 -0.2203 -0.2187 0.439 -8.498 -8.434 16.933 -3.032 -3.01 6.042 -2.835 -2.813 5.648 23 N 14 -0.5056 0.8263 -0.248 0.3189 0.4461 0.8362 0.8016 0.3437 -0.4891 -0.0188 -0.012 0.0308 -10.034 -6.402 16.436 -3.58 -2.284 5.865 -3.347 -2.135 5.482 24 H 1 -0.4763 0.7849 -0.3963 -0.6513 -0.0121 0.7587 0.5907 0.6195 0.517 -0.229 -0.2269 0.4559 -8.832 -8.752 17.583 -3.151 -3.123 6.274 -2.946 -2.919 5.865 25 N 14 -0.6207 0.7841 -0.0039 0.6887 0.5476 0.4753 -0.3748 -0.2923 0.8798 -0.0207 -0.012 0.0328 -11.06 -6.415 17.475 -3.946 -2.289 6.235 -3.689 -2.14 5.829 26 H 1 -0.3608 0.8199 -0.4444 -0.4629 0.2562 0.8486 0.8096 0.5119 0.2871 -0.0011 -8.0E-4 0.0019 -0.114 -0.086 0.2 -0.041 -0.031 0.071 -0.038 -0.029 0.067 27 I 127 0.8911 -0.2679 -0.3663 0.0673 0.8762 -0.4772 0.4488 0.4006 0.7988 -0.0023 -0.0011 0.0034 -0.306 -0.149 0.455 -0.109 -0.053 0.162 -0.102 -0.05 0.152 28 C 13 0.349 -0.3966 0.8491 0.9244 -0.0031 -0.3814 0.1539 0.918 0.3655 -0.0019 -3.0E-4 0.0022 -0.257 -0.034 0.291 -0.092 -0.012 0.104 -0.086 -0.011 0.097 29 C 13 0.8374 0.3848 -0.3881 -0.5224 0.7724 -0.3613 0.1607 0.5053 0.8478 -0.0026 -0.0017 0.0043 -0.348 -0.228 0.576 -0.124 -0.081 0.205 -0.116 -0.076 0.192 30 C 13 0.7795 -0.5076 0.3671 0.6168 0.5193 -0.5916 0.1096 0.6875 0.7178 -0.0029 -0.0017 0.0046 -0.395 -0.223 0.617 -0.141 -0.079 0.22 -0.132 -0.074 0.206 31 C 13 0.733 0.1267 -0.6683 -0.2896 0.9472 -0.138 0.6155 0.2947 0.731 -0.004 -0.0011 0.0051 -0.536 -0.152 0.688 -0.191 -0.054 0.246 -0.179 -0.051 0.23 32 C 13 0.1928 -0.4584 0.8676 0.8177 -0.4138 -0.4003 0.5425 0.7865 0.2951 -0.0023 -8.0E-4 0.0031 -0.309 -0.104 0.414 -0.11 -0.037 0.148 -0.103 -0.035 0.138 33 C 13 0.8362 -0.3579 -0.4156 0.2195 -0.476 0.8516 0.5026 0.8033 0.3194 -8.0E-4 -5.0E-4 0.0013 -0.41 -0.289 0.699 -0.146 -0.103 0.25 -0.137 -0.097 0.233 34 H 1 0.6684 -0.4709 0.5758 0.7305 0.2696 -0.6275 0.1403 0.84 0.5242 -6.0E-4 -5.0E-4 0.0012 -0.333 -0.284 0.617 -0.119 -0.101 0.22 -0.111 -0.095 0.206 35 H 1 0.4782 0.7312 -0.4865 0.8591 -0.2746 0.4319 -0.1822 0.6245 0.7595 -0.0012 -0.001 0.0022 -0.63 -0.52 1.15 -0.225 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0.7650 0.7650 0.7650 0.7650 0.7650 open 1 1 1 -1241.63710951811 -1241.63711008551 -0.000000567398 -1241.63711012561 -0.000000040100 -1241.63711012863 -0.000000003022 -1241.63711013020 -0.000000001569 -1241.63711013028 -0.000000000076 -1241.63711013026 0.000000000020 -1241.63711013 7 0.7650 1.046858976175e+03 -7.551343679252e+03 2.895471870945e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572404858 LenY= 1572180656 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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2.86372 2.90172 2.92225 2.93166 2.95193 2.96697 2.97122 2.97948 2.99611 3.00782 3.04637 3.09317 3.10169 3.11082 3.15103 3.16566 3.17314 3.18912 3.20165 3.23302 3.28514 3.30007 3.41623 3.48072 3.61845 3.65775 3.68662 3.70444 3.75385 18.88610 18.98569 19.38292 56.60209 2-A. -1.00991116e+00 1.92901798e+00 1.70211507e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5669 4.9031 0.4326 5.5513 -165.9198 -141.3401 -169.0760 -0.2682 -15.2482 6.5640 -7.1412 17.4386 -10.2973 -0.2682 -15.2482 6.5640 -210.1268 53.8739 -18.4847 -55.3864 1.8792 -14.4818 -76.4124 3.0695 1.2130 5.4030 -6067.9945 -3162.6385 -1938.8566 94.3635 -179.7895 99.8782 113.8264 -17.8795 36.5890 -1524.8499 -1333.8922 -918.7392 41.5515 -38.5188 36.7417 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1241.6371101 0.764973 0. 0.750208 6.179E-9 4.888E-6 -6.2290883,14.1212295,-7.8921412,-1.8629353,-10.8004164,-3.0750332 C01 [X(C21H17B1I1N2)] -0.7094838 1.9568869 -0.6612331 0.000001368 -0.000006028 -0.000005307 0.000003890 -0.000008545 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Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 120 C1[X(C21H17BIN2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.95356999999984 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coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 12 12 12 1 1 14 1 14 1 127 12 12 12 12 12 12 1 1 1 1 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 0 0 0 1 1 2 1 2 1 5 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "29_PhI_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 18 18 19 19 19 20 20 23 23 23 25 25 27 28 28 28 29 29 30 30 31 31 32 32 39 41 3 17 41 4 17 39 4 6 8 9 10 41 9 11 12 13 39 12 14 15 16 18 23 25 20 21 25 22 23 24 37 38 26 38 33 29 33 34 30 35 31 36 32 37 33 38 40 42 1.4226 1.5632 1.4 1.4231 1.5641 1.4003 1.4773 1.3923 1.3925 1.3971 1.0926 1.3963 1.3978 1.0934 1.3971 1.0928 1.3964 1.3973 1.0934 1.0925 1.0925 1.5196 1.3664 1.3654 1.3574 1.0851 1.3773 1.0851 1.3791 1.0102 3.6145 3.7775 1.0127 3.4351 2.1117 1.394 1.3937 1.0914 1.3927 1.0913 1.3937 1.0915 1.3948 1.0925 1.3945 1.0913 1.0961 1.0953 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 2 17 17 23 20 20 21 19 19 22 18 18 18 18 20 20 20 24 24 37 18 18 18 19 19 26 29 29 33 28 28 30 29 29 31 30 30 32 31 31 33 27 27 28 23 23 23 25 2 2 7 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 37 38 38 38 39 39 39 41 41 41 17 41 41 17 39 39 4 6 6 3 8 8 10 41 41 9 11 11 13 39 39 12 14 14 6 15 15 8 16 16 2 18 18 23 25 25 21 25 25 22 23 23 20 24 37 38 24 37 38 37 38 38 19 26 38 26 38 38 33 34 34 30 35 35 31 36 36 32 37 37 33 38 38 28 32 32 31 25 32 32 7 40 40 5 42 42 106.7883 118.0769 135.023 106.7341 117.9343 135.2406 110.645 121.2257 128.0898 110.678 121.2712 128.0229 119.809 120.2623 119.9287 119.4439 120.7205 119.835 119.7665 120.239 119.9938 119.4956 120.666 119.8383 120.1914 119.9076 119.8994 120.1537 119.9148 119.9306 105.0224 126.6083 126.8894 128.129 127.9691 103.7654 130.6846 106.7613 122.5533 130.5966 106.6288 122.7694 111.3877 122.3805 99.598 79.8088 126.0343 89.1475 65.9181 78.4218 117.5148 39.1131 111.4198 122.498 93.947 125.2118 69.135 96.8549 118.947 120.0254 120.9959 120.5555 119.2787 120.1235 119.8267 119.7814 120.3826 120.3844 120.2981 119.3175 119.0369 120.2248 120.7349 119.4328 119.3091 121.2444 77.933 34.2566 74.6553 78.7957 120.9022 121.1201 117.9744 120.7795 121.1226 118.0973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 17 17 41 41 3 3 41 41 3 3 17 17 17 17 39 39 4 4 39 39 4 4 17 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 41 41 9 9 10 10 3 3 11 11 13 13 39 39 12 12 13 13 4 4 14 14 1 1 2 2 17 17 17 17 25 25 25 25 17 17 17 23 23 23 21 21 25 25 20 20 20 21 21 21 19 19 19 19 22 22 22 22 18 20 24 38 18 18 20 20 24 24 37 37 18 18 19 19 26 26 33 33 34 34 29 29 34 34 28 28 35 35 29 29 36 36 30 30 37 37 30 32 31 31 38 38 31 31 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 32 32 3 3 3 3 17 17 17 17 41 41 41 41 4 4 4 4 17 17 17 17 39 39 39 39 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 41 41 41 41 9 9 9 9 12 12 12 12 39 39 39 39 12 12 12 12 18 18 18 18 23 23 23 23 23 23 23 23 25 25 25 25 25 25 20 20 20 20 25 25 25 25 25 25 23 23 23 23 23 23 23 23 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 38 38 29 29 29 29 33 33 33 33 30 30 30 30 31 31 31 31 32 32 32 32 37 37 33 33 33 33 38 38 38 38 4 6 4 6 2 18 2 18 5 42 5 42 3 8 3 8 1 18 1 18 7 40 7 40 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 42 1 42 5 15 5 15 8 16 8 16 2 40 2 40 7 16 7 16 23 25 23 25 20 24 37 38 20 24 37 38 19 26 38 19 26 38 22 23 22 23 18 26 38 18 26 38 18 24 37 38 18 24 37 38 31 31 31 31 25 32 25 32 25 32 25 32 23 32 23 32 23 32 30 35 30 35 27 32 27 32 31 36 31 36 32 37 32 37 33 38 33 38 23 23 27 28 27 28 23 25 23 25 2.6371 -175.2518 179.3631 1.4743 -3.6085 163.2009 -179.5205 -12.7111 -1.549 178.1828 174.0145 -6.2537 -1.8628 176.3616 -178.9181 -0.6938 3.312 -163.4481 179.6164 12.8563 0.659 -178.6571 -175.3347 5.3492 -0.5065 -178.5799 177.1996 -0.8738 -0.4014 179.3124 -177.8911 1.8227 0.2443 -179.6447 178.1353 -1.7537 -179.3652 0.1744 0.5471 -179.9134 0.5707 -179.169 -179.5172 0.7431 -0.623 179.8374 179.6606 0.121 179.4032 -0.2472 -0.2872 -179.9376 -0.1833 179.1537 -179.873 -0.536 0.2534 179.9038 -179.8567 -0.2063 -171.9727 3.0774 -7.9682 167.082 174.2569 -0.9213 81.3896 115.2979 -1.7272 -176.9054 -94.5946 -60.6862 -174.03 -4.2034 -104.9114 1.9629 171.7895 71.0815 0.8628 -179.9622 -178.813 0.3621 -1.4977 -170.9921 -87.4609 178.794 9.2996 92.8309 0.8806 175.8446 100.858 68.3499 -179.8643 -4.9004 -79.887 -112.395 -1.9083 -113.4624 119.4092 -62.4079 36.7302 -55.8472 -82.3605 -174.9379 158.0543 65.4769 156.0471 63.4697 -36.187 42.9541 75.2488 154.3899 -159.6034 -80.4623 0.5666 178.2047 -177.4063 0.2317 -178.5794 0.0639 -0.6268 178.0165 -0.6948 178.2 -178.3129 0.5819 0.1896 -179.8825 -178.6984 1.2295 0.4277 179.7665 -179.5008 -0.1621 -101.5665 78.3622 178.0876 -0.5574 -1.2477 -179.8927 -71.7787 -106.7563 107.5487 72.5711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00089 0.00136 0.00397 0.00476 0.00554 0.00585 0.00857 0.00879 0.00985 0.01131 0.01184 0.01281 0.01438 0.01576 0.01602 0.01690 0.01783 0.01811 0.01836 0.01868 0.01931 0.02073 0.02114 0.02283 0.02380 0.02469 0.02481 0.02521 0.02657 0.02693 0.02744 0.02823 0.02873 0.02905 0.02927 0.02986 0.03000 0.03012 0.03150 0.03778 0.04281 0.05371 0.05857 0.09244 0.10154 0.10550 0.10867 0.10937 0.11139 0.11217 0.11881 0.11897 0.12006 0.12161 0.12189 0.12193 0.12390 0.13508 0.13825 0.14259 0.15910 0.17128 0.17604 0.18269 0.18671 0.19117 0.19158 0.19212 0.19282 0.19354 0.19457 0.20215 0.21718 0.21952 0.22410 0.25091 0.26842 0.27354 0.28343 0.28388 0.29230 0.30103 0.31452 0.32137 0.34574 0.35039 0.35254 0.35440 0.36007 0.36045 0.36208 0.36313 0.36337 0.36426 0.36451 0.36593 0.36622 0.36744 0.37095 0.38483 0.38598 0.40016 0.41247 0.42494 0.42599 0.43863 0.44457 0.46469 0.46882 0.47865 0.48032 0.48093 0.48143 0.48962 0.49327 0.51765 0.51836 0.52409 0.52983 Angle between quadratic step and forces= 75.42 degrees. 1 2 0.00035516 0.00000009 0.00000005 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 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 2.68828 2.95400 2.64553 2.68918 2.95569 2.64611 2.79171 2.63099 2.63136 2.64015 2.06477 2.63870 2.64143 2.06623 2.64016 2.06518 2.63880 2.64056 2.06623 2.06452 2.06451 2.87160 2.58207 2.58028 2.56504 2.05062 2.60281 2.05057 2.60610 1.90895 6.83044 7.13840 1.91369 6.49136 3.99050 2.63427 2.63365 2.06239 2.63177 2.06217 2.63362 2.06270 2.63576 2.06457 2.63528 2.06235 2.07138 2.06984 1.86381 2.06083 2.35660 1.86286 2.05834 2.36039 1.93112 2.11579 2.23559 1.93170 2.11658 2.23442 2.09106 2.09897 2.09315 2.08469 2.10697 2.09151 2.09032 2.09857 2.09429 2.08559 2.10602 2.09157 2.09774 2.09278 2.09264 2.09708 2.09291 2.09318 1.83299 2.20973 2.21464 2.23627 2.23348 1.81105 2.28088 1.86334 2.13896 2.27934 1.86102 2.14273 1.94408 2.13594 1.73831 1.39293 2.19971 1.55592 1.15049 1.36872 2.05102 0.68265 1.94464 2.13799 1.63968 2.18536 1.20663 1.69044 2.07602 2.09484 2.11178 2.10409 2.08181 2.09655 2.09137 2.09058 2.10107 2.10110 2.09960 2.08248 2.07759 2.09832 2.10722 2.08449 2.08234 2.11611 1.36019 0.59789 1.30298 1.37524 2.11014 2.11394 2.05904 2.10800 2.11399 2.06119 0.04603 -3.05872 3.13048 0.02573 -0.06298 2.84839 -3.13322 -0.22185 -0.02703 3.10988 3.03713 -0.10915 -0.03251 3.07809 -3.12271 -0.01211 0.05780 -2.85271 3.13490 0.22438 0.01150 -3.11815 -3.06017 0.09336 -0.00884 -3.11681 3.09272 -0.01525 -0.00701 3.12959 -3.10479 0.03181 0.00426 -3.13539 3.10905 -0.03061 -3.13051 0.00304 0.00955 -3.14008 0.00996 -3.12709 -3.13317 0.01297 -0.01087 3.13876 3.13567 0.00211 3.13118 -0.00431 -0.00501 -3.14050 -0.00320 3.12682 -3.13938 -0.00935 0.00442 3.13991 -3.13909 -0.00360 -3.00149 0.05371 -0.13907 2.91613 3.04136 -0.01608 1.42052 2.01233 -0.03015 -3.08758 -1.65099 -1.05917 -3.03740 -0.07336 -1.83105 0.03426 2.99829 1.24061 0.01506 -3.14093 -3.12087 0.00632 -0.02614 -2.98437 -1.52648 3.12054 0.16231 1.62020 0.01537 3.06907 1.76030 1.19293 -3.13922 -0.08553 -1.39429 -1.96166 -0.03331 -1.98029 2.08408 -1.08922 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2.63430 2.63361 2.06239 2.63175 2.06218 2.63365 2.06271 2.63572 2.06458 2.63531 2.06234 2.07138 2.06984 1.86381 2.06083 2.35659 1.86288 2.05836 2.36036 1.93113 2.11579 2.23558 1.93169 2.11657 2.23444 2.09105 2.09898 2.09315 2.08469 2.10696 2.09153 2.09032 2.09856 2.09430 2.08559 2.10602 2.09157 2.09773 2.09278 2.09265 2.09708 2.09291 2.09318 1.83297 2.20978 2.21459 2.23620 2.23354 1.81106 2.28088 1.86334 2.13895 2.27935 1.86104 2.14271 1.94407 2.13585 1.73882 1.39313 2.19982 1.55566 1.15040 1.36855 2.05092 0.68271 1.94462 2.13806 1.63963 2.18528 1.20644 1.69049 2.07601 2.09482 2.11180 2.10410 2.08178 2.09657 2.09137 2.09060 2.10106 2.10109 2.09960 2.08249 2.07760 2.09833 2.10720 2.08455 2.08229 2.11611 1.35998 0.59791 1.30272 1.37526 2.11014 2.11394 2.05905 2.10800 2.11400 2.06118 0.04603 -3.05873 3.13047 0.02571 -0.06303 2.84822 -3.13326 -0.22201 -0.02702 3.10993 3.03713 -0.10911 -0.03258 3.07803 -3.12277 -0.01216 0.05788 -2.85253 3.13496 0.22455 0.01155 -3.11804 -3.06011 0.09349 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-1.86321 1.87708 1.26659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001705 0.000355 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.029452e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 18 18 19 19 19 20 20 23 23 23 25 25 27 28 28 28 29 29 30 30 31 31 32 32 39 41 3 17 41 4 17 39 4 6 8 9 10 41 9 11 12 13 39 12 14 15 16 18 23 25 20 21 25 22 23 24 37 38 26 38 33 29 33 34 30 35 31 36 32 37 33 38 40 42 1.4226 1.5632 1.4 1.4231 1.5641 1.4003 1.4773 1.3923 1.3925 1.3971 1.0926 1.3963 1.3978 1.0934 1.3971 1.0928 1.3964 1.3973 1.0934 1.0925 1.0925 1.5196 1.3664 1.3654 1.3574 1.0851 1.3773 1.0851 1.3791 1.0102 3.6145 3.7775 1.0127 3.4351 2.1117 1.394 1.3937 1.0914 1.3927 1.0913 1.3937 1.0915 1.3948 1.0925 1.3945 1.0913 1.0961 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 2 17 17 23 20 20 21 19 19 22 18 18 18 18 20 20 20 24 24 37 18 18 18 19 19 26 29 29 33 28 28 30 29 29 31 30 30 32 31 31 33 27 27 28 23 23 23 25 2 2 7 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 37 38 38 38 39 39 39 41 41 41 17 41 41 17 39 39 4 6 6 3 8 8 10 41 41 9 11 11 13 39 39 12 14 14 6 15 15 8 16 16 2 18 18 23 25 25 21 25 25 22 23 23 20 24 37 38 24 37 38 37 38 38 19 26 38 26 38 38 33 34 34 30 35 35 31 36 36 32 37 37 33 38 38 28 32 32 31 25 32 32 7 40 40 5 42 42 106.7883 118.0769 135.023 106.7341 117.9343 135.2406 110.645 121.2257 128.0898 110.678 121.2712 128.0229 119.809 120.2623 119.9287 119.4439 120.7205 119.835 119.7665 120.239 119.9938 119.4956 120.666 119.8383 120.1914 119.9076 119.8994 120.1537 119.9148 119.9306 105.0224 126.6083 126.8894 128.129 127.9691 103.7654 130.6846 106.7613 122.5533 130.5966 106.6288 122.7694 111.3877 122.3805 99.598 79.8088 126.0343 89.1475 65.9181 78.4218 117.5148 39.1131 111.4198 122.498 93.947 125.2118 69.135 96.8549 118.947 120.0254 120.9959 120.5555 119.2787 120.1235 119.8267 119.7814 120.3826 120.3844 120.2981 119.3175 119.0369 120.2248 120.7349 119.4328 119.3091 121.2444 77.933 34.2566 74.6553 78.7957 120.9022 121.1201 117.9744 120.7795 121.1226 118.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 17 17 41 41 3 3 41 41 3 3 17 17 17 17 39 39 4 4 39 39 4 4 17 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 41 41 9 9 10 10 3 3 11 11 13 13 39 39 12 12 13 13 4 4 14 14 1 1 2 2 17 17 17 17 25 25 25 25 17 17 17 23 23 23 21 21 25 25 20 20 20 21 21 21 19 19 19 19 22 22 22 22 18 20 24 38 18 18 20 20 24 24 37 37 18 18 19 19 26 26 33 33 34 34 29 29 34 34 28 28 35 35 29 29 36 36 30 30 37 37 30 32 31 31 38 38 31 31 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 32 3 3 3 3 17 17 17 17 41 41 41 41 4 4 4 4 17 17 17 17 39 39 39 39 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 41 41 41 41 9 9 9 9 12 12 12 12 39 39 39 39 12 12 12 12 18 18 18 18 23 23 23 23 23 23 23 23 25 25 25 25 25 25 20 20 20 20 25 25 25 25 25 25 23 23 23 23 23 23 23 23 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 38 38 29 29 29 29 33 33 33 33 30 30 30 30 31 31 31 31 32 32 32 32 37 37 33 33 33 33 38 38 38 4 6 4 6 2 18 2 18 5 42 5 42 3 8 3 8 1 18 1 18 7 40 7 40 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 42 1 42 5 15 5 15 8 16 8 16 2 40 2 40 7 16 7 16 23 25 23 25 20 24 37 38 20 24 37 38 19 26 38 19 26 38 22 23 22 23 18 26 38 18 26 38 18 24 37 38 18 24 37 38 31 31 31 31 25 32 25 32 25 32 25 32 23 32 23 32 23 32 30 35 30 35 27 32 27 32 31 36 31 36 32 37 32 37 33 38 33 38 23 23 27 28 27 28 23 25 23 2.6371 -175.2518 179.3631 1.4743 -3.6085 163.2009 -179.5205 -12.7111 -1.549 178.1828 174.0145 -6.2537 -1.8628 176.3616 -178.9181 -0.6938 3.312 -163.4481 179.6164 12.8563 0.659 -178.6571 -175.3347 5.3492 -0.5065 -178.5799 177.1996 -0.8738 -0.4014 179.3124 -177.8911 1.8227 0.2443 -179.6447 178.1353 -1.7537 -179.3652 0.1744 0.5471 -179.9134 0.5707 -179.169 -179.5172 0.7431 -0.623 179.8374 179.6606 0.121 179.4032 -0.2472 -0.2872 -179.9376 -0.1833 179.1537 -179.873 -0.536 0.2534 179.9038 -179.8567 -0.2063 -171.9727 3.0774 -7.9682 167.082 174.2569 -0.9213 81.3896 115.2979 -1.7272 -176.9054 -94.5946 -60.6862 -174.03 -4.2034 -104.9114 1.9629 171.7895 71.0815 0.8628 -179.9622 -178.813 0.3621 -1.4977 -170.9921 -87.4609 178.794 9.2996 92.8309 0.8806 175.8446 100.858 68.3499 -179.8643 -4.9004 -79.887 -112.395 -1.9083 -113.4624 119.4092 -62.4079 36.7302 -55.8472 -82.3605 -174.9379 158.0543 65.4769 156.0471 63.4697 -36.187 42.9541 75.2488 154.3899 -159.6034 -80.4623 0.5666 178.2047 -177.4063 0.2317 -178.5794 0.0639 -0.6268 178.0165 -0.6948 178.2 -178.3129 0.5819 0.1896 -179.8825 -178.6984 1.2295 0.4277 179.7665 -179.5008 -0.1621 -101.5665 78.3622 178.0876 -0.5574 -1.2477 -179.8927 -71.7787 -106.7563 107.5487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 473 A 447 A 447 786 473 94 93 2367.4208280795 42 42 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0451060779 0.000000 2.481405 0.000000 1.422575 2.385837 0.000000 2.384974 1.423051 1.477310 0.000000 2.431117 4.820744 2.784805 4.251060 0.000000 2.452678 3.734398 1.392260 2.580405 2.422777 0.000000 4.821749 2.432908 4.251239 2.784717 6.983901 5.307683 0.000000 3.733804 2.453813 2.579848 1.392457 5.308091 3.193953 2.421925 0.000000 2.816861 4.766415 2.409451 3.821861 1.397109 1.397782 6.599144 4.580418 0.000000 3.418394 5.863375 3.877418 5.342736 1.092632 3.411116 8.066612 6.391272 2.159504 0.000000 3.446317 4.224647 2.165468 2.871017 3.411919 1.093402 5.330662 2.978519 2.161025 4.310660 0.000000 4.766956 2.819134 3.821718 2.409860 6.599592 4.579950 1.397112 1.397325 5.956561 7.690713 4.356391 0.000000 5.864971 3.420418 5.343174 3.877532 8.066959 6.390936 1.092846 3.410279 7.690421 9.146600 6.367905 2.159229 0.000000 4.222671 3.446957 2.868996 2.165071 5.330375 2.977295 3.411272 1.093403 4.356265 6.367758 2.402236 2.160652 4.309994 0.000000 3.909323 5.783095 3.400500 4.730301 2.160447 2.160965 7.467393 5.295531 1.092497 2.484990 2.486341 6.691465 8.549378 4.874398 0.000000 5.783554 3.911604 4.729959 3.400991 7.468043 5.294868 2.160525 2.160885 6.691584 8.549982 4.874102 1.092493 2.484517 2.486456 7.316810 0.000000 1.563190 1.564083 2.398308 2.398575 3.958135 3.734547 3.962198 3.736106 4.345645 4.880631 4.556767 4.349323 4.885562 4.557186 5.434777 5.438648 0.000000 2.754234 2.758424 3.849632 3.852077 4.840762 5.118118 4.854080 5.124674 5.519707 5.576382 6.000903 5.531662 5.592417 6.005772 6.602792 6.616099 1.519586 0.000000 4.641590 4.994335 5.906861 6.077007 6.161143 7.035103 6.903395 7.345623 7.138812 6.593617 7.999316 7.699874 7.496149 8.208561 8.160179 8.766341 3.740755 2.266075 0.000000 4.996552 4.651402 6.083912 5.919973 6.894657 7.348532 6.188030 7.057049 7.694881 7.481915 8.214326 7.167916 6.624795 8.021741 8.759401 8.193823 3.743606 2.267869 1.357362 0.000000 5.427413 6.030825 6.749257 7.049002 6.636409 7.783595 7.978646 8.342419 7.729738 6.911694 8.786060 8.749186 8.572166 9.166009 8.700160 9.816839 4.708656 3.290615 1.085140 2.222690 0.000000 6.037906 5.443973 7.065102 6.773006 7.975904 8.356303 6.676252 7.820164 8.753565 8.562518 9.184909 7.774743 6.956691 8.824912 9.820168 8.752254 4.714239 3.293581 2.221894 1.085114 2.770903 0.000000 4.032449 3.310726 4.960120 4.632035 6.197436 6.292496 4.855775 5.729579 6.816556 6.936973 7.087481 5.818016 5.358348 6.719984 7.901763 6.852779 2.596172 1.366375 2.194469 1.379089 3.262924 2.167790 0.000000 4.413424 3.073817 5.100006 4.477222 6.733745 6.476614 4.146221 5.392924 7.182817 7.564580 7.153909 5.254505 4.512668 6.443358 8.265754 6.235403 2.866160 2.089454 3.171148 2.135744 4.217293 2.563517 1.010175 0.000000 3.297261 4.028490 4.613439 4.947959 4.825124 5.701849 6.200751 6.282114 5.784117 5.325319 6.691596 6.813780 6.945211 7.072866 6.815037 7.899377 2.593571 1.365425 1.377345 2.194953 2.164038 3.262812 2.149240 3.119148 0.000000 3.055359 4.401486 4.441085 5.070433 4.101659 5.341101 6.720465 6.442699 5.197714 4.469228 6.387059 7.157196 7.556691 7.111785 6.172075 8.237403 2.866082 2.091822 2.128639 3.167515 2.550553 4.212055 3.118997 4.051278 1.012682 0.000000 4.613711 6.137190 5.563970 6.384165 4.609887 5.970596 8.221389 7.547437 5.539798 4.663527 6.879947 8.388715 9.080862 7.967949 6.206040 9.346229 4.941706 4.550839 4.268888 5.248924 4.228291 6.082220 5.373652 6.167708 3.763185 3.141473 0.000000 3.251590 4.018899 3.526520 3.975142 4.063505 4.033449 5.693168 4.863776 4.270859 4.732315 4.683411 5.651961 6.575505 5.253985 5.044464 6.508904 3.515655 3.888511 4.965133 5.304795 5.550630 6.166069 4.713068 5.080827 4.094371 3.882204 3.048586 0.000000 3.564545 3.436833 3.457221 3.385829 4.860079 4.117076 4.614717 4.000452 4.768010 5.699017 4.536952 4.570941 5.426960 4.470551 5.556789 5.357412 3.492019 4.053232 5.456122 5.453542 6.207947 6.211046 4.640939 4.725938 4.654342 4.698409 4.359294 1.393994 0.000000 4.319952 3.524778 4.365644 3.923388 5.993121 5.264254 4.310386 4.461920 6.007674 6.842998 5.674315 4.632500 4.913230 5.143236 6.863557 5.406268 3.722109 3.926878 5.138864 4.842926 5.937349 5.414533 4.090087 4.007889 4.634893 4.950221 4.887906 2.420051 1.392673 0.000000 4.751778 4.179393 5.173607 4.875987 6.420062 6.158579 5.204096 5.621278 6.714808 7.155362 6.731580 5.762260 5.719392 6.378779 7.619304 6.599750 3.969132 3.624902 4.231648 3.942499 4.918421 4.410772 3.550666 3.645954 4.051686 4.466544 4.359897 2.794567 2.410919 1.393653 0.000000 4.536580 4.681466 5.236259 5.316633 5.855835 6.119971 6.189594 6.279136 6.388200 6.426725 6.848188 6.664077 6.825894 6.965438 7.270993 7.575843 4.001460 3.445218 3.571237 3.727455 4.049841 4.337272 3.643972 4.095418 3.396165 3.603038 3.047459 2.429647 2.791826 2.419520 1.394783 0.000000 3.805008 4.593730 4.485855 4.910744 4.677370 5.147593 6.383991 5.937697 5.224326 5.183389 5.920895 6.599416 7.184219 6.462882 6.039519 7.519425 3.768574 3.574187 4.012203 4.486917 4.440000 5.294662 4.241125 4.786560 3.415160 3.242690 2.111682 1.393666 2.401274 2.776626 2.403811 1.394532 0.000000 3.144603 4.427882 3.293752 4.083445 3.303710 3.441557 6.200010 4.953778 3.436687 3.900313 4.103880 5.951341 7.160886 5.147270 4.097380 6.772368 3.875202 4.460014 5.597278 6.089243 6.120665 7.020587 5.473091 5.888737 4.574704 4.149160 3.126824 1.091367 2.157969 3.406999 3.885469 3.421016 2.167936 0.000000 3.696916 3.451298 3.156980 2.993500 4.847303 3.606905 4.326426 3.306458 4.442593 5.750767 3.793228 3.973751 5.179586 3.595946 5.134394 4.646690 3.838843 4.716643 6.361339 6.323257 7.158341 7.096192 5.367301 5.343444 5.446088 5.447162 5.196914 2.149878 1.091256 2.157732 3.401387 3.882793 3.389008 2.473798 0.000000 4.933870 3.612928 4.762117 4.000442 6.743348 5.676981 3.729436 4.232929 6.602196 7.662123 5.925654 4.101396 4.170036 4.947072 7.438225 4.747473 4.214142 4.530060 5.878596 5.371771 6.743267 5.825037 4.506433 4.176328 5.423710 5.837797 5.978911 3.405875 2.154318 1.091536 2.161597 3.410079 3.867942 4.302636 2.482514 0.000000 5.612546 4.714386 6.050850 5.580907 7.422797 7.116601 5.409928 6.242995 7.734607 8.165409 7.662757 6.162313 5.733262 7.076945 8.662864 6.950821 4.615956 4.071687 4.411489 3.849453 5.077802 4.049011 3.614515 3.552394 4.525452 5.104370 5.197976 3.887076 3.403732 2.161522 1.092525 2.152050 3.392816 4.977917 4.307667 2.496981 0.000000 5.280715 5.485164 6.139380 6.249722 6.534235 7.049876 7.012812 7.266897 7.218708 6.999212 7.836840 7.604127 7.583370 7.993533 8.105624 8.533980 4.661223 3.782838 3.213502 3.452516 3.460321 3.912087 3.777479 4.337688 3.435080 3.695359 3.119769 3.419307 3.883173 3.408745 2.160785 1.091349 2.165957 4.324380 4.974103 4.311985 2.479135 0.000000 3.874431 1.400263 3.690989 2.419248 6.218333 4.964617 1.396391 2.802258 6.097589 7.263157 5.273747 2.422152 2.161012 3.895647 7.077903 3.410837 2.741785 3.486733 5.534873 4.853286 6.614258 5.414186 3.497491 2.861643 4.844920 5.418904 7.167373 4.956827 4.096550 3.754554 4.391564 5.211861 5.442511 5.530082 4.095986 3.469584 4.633693 5.953089 0.000000 4.472354 2.179166 4.564767 3.428557 6.891539 5.900775 2.141811 3.897699 6.939450 7.888171 6.299001 3.400653 2.456989 4.990970 7.961681 4.294516 3.083157 3.348037 5.121086 4.230025 6.200220 4.630573 2.948719 2.108454 4.680580 5.419254 7.355356 5.439953 4.650974 4.039869 4.363425 5.201618 5.670410 6.135664 4.852984 3.760384 4.376900 5.778625 1.096126 0.000000 1.399953 3.873730 2.420382 3.691070 1.396341 2.803763 6.219297 4.965368 2.422389 2.160094 3.897145 6.098877 7.264610 5.273651 3.410941 7.079380 2.738527 3.475873 4.835707 5.528400 5.388956 6.611263 4.840283 5.423289 3.476584 2.839232 4.077577 3.568244 4.320328 5.224520 5.485040 4.929029 3.943880 3.159137 4.527343 5.995518 6.409862 5.543156 5.258392 5.788871 0.000000 2.178233 4.469563 3.428385 4.563000 2.142454 3.898423 6.890863 5.899790 3.400943 2.457446 4.991682 6.939119 7.888082 6.297345 4.295005 7.961599 3.078426 3.335274 4.216542 5.109125 4.614561 6.187724 4.667250 5.407831 2.935600 2.120102 3.687607 3.979897 4.889384 5.641083 5.634521 4.878507 3.975659 3.694242 5.287978 6.492346 6.493857 5.290393 5.787270 6.142797 1.095312 0.000000 C21H17BIN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.95356999999984 AuxInfo=1/0/N:9,12,5,7,6,8,41,39,19,20,3,4,1,2,18,17,25,23;30,29,31,28,32,33,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:42nC3C3C3C3C3C3C3C3C3HHC3HHHHBC3C3C3HHNHNHIC3C3C3C3C3C3HHHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;;;s28;s29;s30;s31;s27s28s32;s28;s29;s30;s31;s32;s2s7;s39;s1s5;s41;/rC:1.0126,-1.1269,1.2392;2.6981,.5499,.5287;2.0846,-1.7557,.5468;3.0915,-.7583,.1299;-.0486,-3.3046,1.4444;2.0784,-3.1255,.2982;4.7128,1.4068,-.5325;4.2643,-.9726,-.5895;1.0035,-3.8999,.744;-.8807,-3.9175,1.799;2.9014,-3.5984,-.2446;5.0752,.1153,-.9232;5.3566,2.2519,-.7884;4.5541,-1.9814,-.8959;.9897,-4.9751,.5506;5.9978,-.0449,-1.4861;1.3035,.4088,1.2226;.3097,1.5225,1.5075;-1.6211,2.6332,1.9241;-.6842,3.559,1.5964;-2.6685,2.7478,2.1836;-.7535,4.6397,1.5267;.4858,2.8692,1.3578;1.3557,3.2684,1.0347;-.9973,1.4058,1.885;-1.4651,.5105,1.9565;-3.2689,-.5584,-.3829;-.4807,-.6611,-1.6114;.685,-.1395,-2.1702;.82,1.2313,-2.3751;-.2234,2.0895,-2.0329;-1.4009,1.5838,-1.4824;-1.5143,.2099,-1.2719;-.5608,-1.7318,-1.4154;1.5092,-.8131,-2.4107;1.7497,1.6291,-2.7862;-.1265,3.166,-2.1921;-2.2149,2.2586,-1.2118;3.5358,1.6191,.1883;3.2945,2.6454,.4881;-.0395,-1.9308,1.694;-.8753,-1.5034,2.2583; 0.2644792 0.1440188 0.1208903 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 472 472 472 472 472 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1241.63711013031 -1241.63711013 1 0.7650 1.046858976214e+03 -7.551343673416e+03 2.895471865070e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572404858 LenY= 1572180656 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7650 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 12629 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.61D-14 1.00D-09 XBig12= 4.22D+02 5.21D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.61D-14 1.00D-09 XBig12= 5.54D+01 9.28D-01. 126 vectors produced by pass 2 Test12= 6.61D-14 1.00D-09 XBig12= 1.58D+00 1.67D-01. 126 vectors produced by pass 3 Test12= 6.61D-14 1.00D-09 XBig12= 4.30D-02 2.22D-02. 126 vectors produced by pass 4 Test12= 6.61D-14 1.00D-09 XBig12= 5.89D-04 2.99D-03. 126 vectors produced by pass 5 Test12= 6.61D-14 1.00D-09 XBig12= 6.07D-06 2.25D-04. 126 vectors produced by pass 6 Test12= 6.61D-14 1.00D-09 XBig12= 5.55D-08 1.50D-05. 90 vectors produced by pass 7 Test12= 6.61D-14 1.00D-09 XBig12= 4.79D-10 1.15D-06. 25 vectors produced by pass 8 Test12= 6.61D-14 1.00D-09 XBig12= 4.48D-12 1.31D-07. 3 vectors produced by pass 9 Test12= 6.61D-14 1.00D-09 XBig12= 4.51D-14 2.00D-08. 3 vectors produced by pass 10 Test12= 6.61D-14 1.00D-09 XBig12= 6.30D-16 2.65D-09. 1 vectors produced by pass 11 Test12= 6.61D-14 1.00D-09 XBig12= 2.55D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1004 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.080 -7.771 332.319 -73.427 3.936 171.003 369.047 8.675 389.223 -88.746 3.127 217.565 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 C C C C C C C C C H H C H H H H B C C C H H N H N H I C C C C C C H H H H H C H C H 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 13 13 13 1 1 14 1 14 1 127 13 13 13 13 13 13 1 1 1 1 1 13 1 13 1 -0.03202 -0.03259 0.01167 0.01203 -0.01165 -0.01194 -0.01201 -0.01235 0.01549 0.00045 0.00050 0.01595 0.00048 0.00052 -0.00130 -0.00133 0.04333 -0.02500 -0.00317 -0.00217 -0.00038 -0.00047 0.04393 -0.00225 0.04348 -0.00200 0.00000 0.00096 0.00066 0.00051 -0.00002 0.00035 0.00018 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.01517 -0.00128 0.01469 -0.00127 -35.99367 -36.63523 13.12022 13.52613 -13.09337 -13.41764 -13.50172 -13.87896 17.41754 2.03042 2.21518 17.93455 2.13183 2.30400 -5.79804 -5.93659 62.14577 -28.10300 -3.56058 -2.43730 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32 33 34 35 36 37 38 39 40 41 42 0.008048 0.011810 -0.008919 -0.006248 0.003558 0.004387 0.006042 0.007429 -0.017280 -0.001143 -0.001029 -0.007956 0.001337 0.001992 -0.005398 0.005197 -0.072063 -0.039000 -0.006861 -0.008346 0.004391 -0.002678 -0.120726 0.008322 -0.135771 -0.003052 0.001078 -0.001340 -0.002929 -0.002407 -0.001397 0.000017 0.001668 -0.000785 -0.001522 -0.001095 -0.001154 0.000449 -0.010373 -0.001214 -0.012910 0.002003 0.022120 0.020183 -0.034703 -0.041638 0.018387 0.020929 0.016195 0.016645 -0.038572 0.002487 0.002934 -0.047850 -0.000677 -0.001113 0.007200 -0.006725 -0.127747 -0.043516 -0.010156 -0.011185 -0.002307 0.005145 -0.152044 -0.004912 -0.160698 0.009038 -0.000915 -0.001248 -0.002252 -0.002083 -0.001142 -0.001629 -0.002456 0.000190 -0.001407 -0.001213 -0.000399 -0.001106 -0.042875 0.004115 -0.036289 -0.001012 -0.030168 -0.031992 0.043622 0.047887 -0.021945 -0.025317 -0.022236 -0.024073 0.055852 -0.001344 -0.001905 0.055806 -0.000659 -0.000879 -0.001801 0.001529 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4261 21.7266 28.4469 35.0420 54.8606 68.5728 82.2477 88.2136 94.4562 133.3167 137.2057 176.7755 201.0048 212.9680 227.2653 271.8787 274.5031 291.9421 309.5606 395.6931 414.9923 420.4020 437.0172 455.3143 471.8403 504.2047 544.6776 573.6007 589.4466 599.2683 618.9979 622.8083 625.9195 639.7025 673.7823 676.1829 690.5802 713.4207 729.3148 757.4922 759.3685 760.3003 769.2442 786.7988 826.5703 861.2878 870.1088 881.9411 891.0637 893.2281 901.8416 931.5609 945.5630 968.8843 975.9685 1001.1085 1004.1298 1010.7239 1014.7745 1016.7720 1026.8975 1032.4416 1054.6195 1064.8426 1070.0222 1091.6878 1095.0569 1107.1368 1117.3565 1128.0891 1142.7344 1155.4866 1172.1964 1178.4345 1179.5033 1201.0386 1202.9912 1205.0159 1254.9964 1287.8118 1320.2440 1324.0613 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Gaussian 16 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C21H17BIN2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.95356999999984 AuxInfo=1/0/N:9,12,5,7,6,8,41,39,19,20,3,4,1,2,18,17,25,23;30,29,31,28,32,33,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:42nC3C3C3C3C3C3C3C3C3HHC3HHHHBC3C3C3HHNHNHIC3C3C3C3C3C3HHHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;;;s28;s29;s30;s31;s27s28s32;s28;s29;s30;s31;s32;s2s7;s39;s1s5;s41;/rC:.9802,-.6548,1.6361;2.8451,.2912,.3002;1.9077,-1.6725,1.2787;3.0216,-1.1082,.4892;-.37,-2.3566,2.7277;1.6895,-3.0027,1.6271;4.8962,.3055,-1.008;4.1069,-1.7813,-.0657;.5422,-3.3446,2.3488;-1.2594,-2.6294,3.3006;2.4023,-3.7799,1.3385;5.0451,-1.0708,-.8189;5.639,.8566,-1.5901;4.2297,-2.8578,.081;.3623,-4.3865,2.6238;5.9002,-1.5915,-1.2562;1.488,.6697,.9794;.6835,1.9409,.7642;-1.0391,3.4097,.6631;.0006,3.9579,-.0159;-2.0419,3.7831,.8432;.0838,4.9084,-.5326;1.0429,3.0584,.065;1.9407,3.1468,-.3895;-.6021,2.1962,1.1465;-1.1891,1.4961,1.5834;-3.2626,-.1525,-.1053;-.5955,-1.1882,-1.1577;.5984,-1.1339,-1.8754;.9173,-.0112,-2.6351;.0305,1.0624,-2.6915;-1.1733,1.0208,-1.9881;-1.4709,-.1057,-1.2219;-.8174,-2.0541,-.5316;1.3013,-1.9657,-1.8056;1.8688,.0301,-3.1685;.272,1.9462,-3.2866;-1.8641,1.8646,-2.0311;3.8066,.9781,-.4511;3.7339,2.06,-.6108;-.1482,-1.0229,2.3785;-.8791,-.2756,2.7057; chk=29_PhI_a.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 12 12 12 1 1 14 1 14 1 127 12 12 12 12 12 12 1 1 1 1 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 0 0 0 1 1 2 1 2 1 5 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "29_PhI_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1032 A 1032 1622 1178 94 93 2367.4208280795 42 42 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0451060779 0.000000 2.481405 0.000000 1.422575 2.385837 0.000000 2.384974 1.423051 1.477310 0.000000 2.431117 4.820744 2.784805 4.251060 0.000000 2.452678 3.734398 1.392260 2.580405 2.422777 0.000000 4.821749 2.432908 4.251239 2.784717 6.983901 5.307683 0.000000 3.733804 2.453813 2.579848 1.392457 5.308091 3.193953 2.421925 0.000000 2.816861 4.766415 2.409451 3.821861 1.397109 1.397782 6.599144 4.580418 0.000000 3.418394 5.863375 3.877418 5.342736 1.092632 3.411116 8.066612 6.391272 2.159504 0.000000 3.446317 4.224647 2.165468 2.871017 3.411919 1.093402 5.330662 2.978519 2.161025 4.310660 0.000000 4.766956 2.819134 3.821718 2.409860 6.599592 4.579950 1.397112 1.397325 5.956561 7.690713 4.356391 0.000000 5.864971 3.420418 5.343174 3.877532 8.066959 6.390936 1.092846 3.410279 7.690421 9.146600 6.367905 2.159229 0.000000 4.222671 3.446957 2.868996 2.165071 5.330375 2.977295 3.411272 1.093403 4.356265 6.367758 2.402236 2.160652 4.309994 0.000000 3.909323 5.783095 3.400500 4.730301 2.160447 2.160965 7.467393 5.295531 1.092497 2.484990 2.486341 6.691465 8.549378 4.874398 0.000000 5.783554 3.911604 4.729959 3.400991 7.468043 5.294868 2.160525 2.160885 6.691584 8.549982 4.874102 1.092493 2.484517 2.486456 7.316810 0.000000 1.563190 1.564083 2.398308 2.398575 3.958135 3.734547 3.962198 3.736106 4.345645 4.880631 4.556767 4.349323 4.885562 4.557186 5.434777 5.438648 0.000000 2.754234 2.758424 3.849632 3.852077 4.840762 5.118118 4.854080 5.124674 5.519707 5.576382 6.000903 5.531662 5.592417 6.005772 6.602792 6.616099 1.519586 0.000000 4.641590 4.994335 5.906861 6.077007 6.161143 7.035103 6.903395 7.345623 7.138812 6.593617 7.999316 7.699874 7.496149 8.208561 8.160179 8.766341 3.740755 2.266075 0.000000 4.996552 4.651402 6.083912 5.919973 6.894657 7.348532 6.188030 7.057049 7.694881 7.481915 8.214326 7.167916 6.624795 8.021741 8.759401 8.193823 3.743606 2.267869 1.357362 0.000000 5.427413 6.030825 6.749257 7.049002 6.636409 7.783595 7.978646 8.342419 7.729738 6.911694 8.786060 8.749186 8.572166 9.166009 8.700160 9.816839 4.708656 3.290615 1.085140 2.222690 0.000000 6.037906 5.443973 7.065102 6.773006 7.975904 8.356303 6.676252 7.820164 8.753565 8.562518 9.184909 7.774743 6.956691 8.824912 9.820168 8.752254 4.714239 3.293581 2.221894 1.085114 2.770903 0.000000 4.032449 3.310726 4.960120 4.632035 6.197436 6.292496 4.855775 5.729579 6.816556 6.936973 7.087481 5.818016 5.358348 6.719984 7.901763 6.852779 2.596172 1.366375 2.194469 1.379089 3.262924 2.167790 0.000000 4.413424 3.073817 5.100006 4.477222 6.733745 6.476614 4.146221 5.392924 7.182817 7.564580 7.153909 5.254505 4.512668 6.443358 8.265754 6.235403 2.866160 2.089454 3.171148 2.135744 4.217293 2.563517 1.010175 0.000000 3.297261 4.028490 4.613439 4.947959 4.825124 5.701849 6.200751 6.282114 5.784117 5.325319 6.691596 6.813780 6.945211 7.072866 6.815037 7.899377 2.593571 1.365425 1.377345 2.194953 2.164038 3.262812 2.149240 3.119148 0.000000 3.055359 4.401486 4.441085 5.070433 4.101659 5.341101 6.720465 6.442699 5.197714 4.469228 6.387059 7.157196 7.556691 7.111785 6.172075 8.237403 2.866082 2.091822 2.128639 3.167515 2.550553 4.212055 3.118997 4.051278 1.012682 0.000000 4.613711 6.137190 5.563970 6.384165 4.609887 5.970596 8.221389 7.547437 5.539798 4.663527 6.879947 8.388715 9.080862 7.967949 6.206040 9.346229 4.941706 4.550839 4.268888 5.248924 4.228291 6.082220 5.373652 6.167708 3.763185 3.141473 0.000000 3.251590 4.018899 3.526520 3.975142 4.063505 4.033449 5.693168 4.863776 4.270859 4.732315 4.683411 5.651961 6.575505 5.253985 5.044464 6.508904 3.515655 3.888511 4.965133 5.304795 5.550630 6.166069 4.713068 5.080827 4.094371 3.882204 3.048586 0.000000 3.564545 3.436833 3.457221 3.385829 4.860079 4.117076 4.614717 4.000452 4.768010 5.699017 4.536952 4.570941 5.426960 4.470551 5.556789 5.357412 3.492019 4.053232 5.456122 5.453542 6.207947 6.211046 4.640939 4.725938 4.654342 4.698409 4.359294 1.393994 0.000000 4.319952 3.524778 4.365644 3.923388 5.993121 5.264254 4.310386 4.461920 6.007674 6.842998 5.674315 4.632500 4.913230 5.143236 6.863557 5.406268 3.722109 3.926878 5.138864 4.842926 5.937349 5.414533 4.090087 4.007889 4.634893 4.950221 4.887906 2.420051 1.392673 0.000000 4.751778 4.179393 5.173607 4.875987 6.420062 6.158579 5.204096 5.621278 6.714808 7.155362 6.731580 5.762260 5.719392 6.378779 7.619304 6.599750 3.969132 3.624902 4.231648 3.942499 4.918421 4.410772 3.550666 3.645954 4.051686 4.466544 4.359897 2.794567 2.410919 1.393653 0.000000 4.536580 4.681466 5.236259 5.316633 5.855835 6.119971 6.189594 6.279136 6.388200 6.426725 6.848188 6.664077 6.825894 6.965438 7.270993 7.575843 4.001460 3.445218 3.571237 3.727455 4.049841 4.337272 3.643972 4.095418 3.396165 3.603038 3.047459 2.429647 2.791826 2.419520 1.394783 0.000000 3.805008 4.593730 4.485855 4.910744 4.677370 5.147593 6.383991 5.937697 5.224326 5.183389 5.920895 6.599416 7.184219 6.462882 6.039519 7.519425 3.768574 3.574187 4.012203 4.486917 4.440000 5.294662 4.241125 4.786560 3.415160 3.242690 2.111682 1.393666 2.401274 2.776626 2.403811 1.394532 0.000000 3.144603 4.427882 3.293752 4.083445 3.303710 3.441557 6.200010 4.953778 3.436687 3.900313 4.103880 5.951341 7.160886 5.147270 4.097380 6.772368 3.875202 4.460014 5.597278 6.089243 6.120665 7.020587 5.473091 5.888737 4.574704 4.149160 3.126824 1.091367 2.157969 3.406999 3.885469 3.421016 2.167936 0.000000 3.696916 3.451298 3.156980 2.993500 4.847303 3.606905 4.326426 3.306458 4.442593 5.750767 3.793228 3.973751 5.179586 3.595946 5.134394 4.646690 3.838843 4.716643 6.361339 6.323257 7.158341 7.096192 5.367301 5.343444 5.446088 5.447162 5.196914 2.149878 1.091256 2.157732 3.401387 3.882793 3.389008 2.473798 0.000000 4.933870 3.612928 4.762117 4.000442 6.743348 5.676981 3.729436 4.232929 6.602196 7.662123 5.925654 4.101396 4.170036 4.947072 7.438225 4.747473 4.214142 4.530060 5.878596 5.371771 6.743267 5.825037 4.506433 4.176328 5.423710 5.837797 5.978911 3.405875 2.154318 1.091536 2.161597 3.410079 3.867942 4.302636 2.482514 0.000000 5.612546 4.714386 6.050850 5.580907 7.422797 7.116601 5.409928 6.242995 7.734607 8.165409 7.662757 6.162313 5.733262 7.076945 8.662864 6.950821 4.615956 4.071687 4.411489 3.849453 5.077802 4.049011 3.614515 3.552394 4.525452 5.104370 5.197976 3.887076 3.403732 2.161522 1.092525 2.152050 3.392816 4.977917 4.307667 2.496981 0.000000 5.280715 5.485164 6.139380 6.249722 6.534235 7.049876 7.012812 7.266897 7.218708 6.999212 7.836840 7.604127 7.583370 7.993533 8.105624 8.533980 4.661223 3.782838 3.213502 3.452516 3.460321 3.912087 3.777479 4.337688 3.435080 3.695359 3.119769 3.419307 3.883173 3.408745 2.160785 1.091349 2.165957 4.324380 4.974103 4.311985 2.479135 0.000000 3.874431 1.400263 3.690989 2.419248 6.218333 4.964617 1.396391 2.802258 6.097589 7.263157 5.273747 2.422152 2.161012 3.895647 7.077903 3.410837 2.741785 3.486733 5.534873 4.853286 6.614258 5.414186 3.497491 2.861643 4.844920 5.418904 7.167373 4.956827 4.096550 3.754554 4.391564 5.211861 5.442511 5.530082 4.095986 3.469584 4.633693 5.953089 0.000000 4.472354 2.179166 4.564767 3.428557 6.891539 5.900775 2.141811 3.897699 6.939450 7.888171 6.299001 3.400653 2.456989 4.990970 7.961681 4.294516 3.083157 3.348037 5.121086 4.230025 6.200220 4.630573 2.948719 2.108454 4.680580 5.419254 7.355356 5.439953 4.650974 4.039869 4.363425 5.201618 5.670410 6.135664 4.852984 3.760384 4.376900 5.778625 1.096126 0.000000 1.399953 3.873730 2.420382 3.691070 1.396341 2.803763 6.219297 4.965368 2.422389 2.160094 3.897145 6.098877 7.264610 5.273651 3.410941 7.079380 2.738527 3.475873 4.835707 5.528400 5.388956 6.611263 4.840283 5.423289 3.476584 2.839232 4.077577 3.568244 4.320328 5.224520 5.485040 4.929029 3.943880 3.159137 4.527343 5.995518 6.409862 5.543156 5.258392 5.788871 0.000000 2.178233 4.469563 3.428385 4.563000 2.142454 3.898423 6.890863 5.899790 3.400943 2.457446 4.991682 6.939119 7.888082 6.297345 4.295005 7.961599 3.078426 3.335274 4.216542 5.109125 4.614561 6.187724 4.667250 5.407831 2.935600 2.120102 3.687607 3.979897 4.889384 5.641083 5.634521 4.878507 3.975659 3.694242 5.287978 6.492346 6.493857 5.290393 5.787270 6.142797 1.095312 0.000000 C21H17BIN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.95356999999984 AuxInfo=1/0/N:9,12,5,7,6,8,41,39,19,20,3,4,1,2,18,17,25,23;30,29,31,28,32,33,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:42nC3C3C3C3C3C3C3C3C3HHC3HHHHBC3C3C3HHNHNHIC3C3C3C3C3C3HHHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;;;s28;s29;s30;s31;s27s28s32;s28;s29;s30;s31;s32;s2s7;s39;s1s5;s41;/rC:1.0126,-1.1269,1.2392;2.6981,.5499,.5287;2.0846,-1.7557,.5468;3.0915,-.7583,.1299;-.0486,-3.3046,1.4444;2.0784,-3.1255,.2982;4.7128,1.4068,-.5325;4.2643,-.9726,-.5895;1.0035,-3.8999,.744;-.8807,-3.9175,1.799;2.9014,-3.5984,-.2446;5.0752,.1153,-.9232;5.3566,2.2519,-.7884;4.5541,-1.9814,-.8959;.9897,-4.9751,.5506;5.9978,-.0449,-1.4861;1.3035,.4088,1.2226;.3097,1.5225,1.5075;-1.6211,2.6332,1.9241;-.6842,3.559,1.5964;-2.6685,2.7478,2.1836;-.7535,4.6397,1.5267;.4858,2.8692,1.3578;1.3557,3.2684,1.0347;-.9973,1.4058,1.885;-1.4651,.5105,1.9565;-3.2689,-.5584,-.3829;-.4807,-.6611,-1.6114;.685,-.1395,-2.1702;.82,1.2313,-2.3751;-.2234,2.0895,-2.0329;-1.4009,1.5838,-1.4824;-1.5143,.2099,-1.2719;-.5608,-1.7318,-1.4154;1.5092,-.8131,-2.4107;1.7497,1.6291,-2.7862;-.1265,3.166,-2.1921;-2.2149,2.2586,-1.2118;3.5358,1.6191,.1883;3.2945,2.6454,.4881;-.0395,-1.9308,1.694;-.8753,-1.5034,2.2583; 0.2644792 0.1440188 0.1208903 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1165 1165 1165 1165 1165 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1242.16102091145 -1242.39696444573 -0.235943534283 -1242.64049103877 -0.243526593032 -1242.64083250987 -0.000341471101 -1242.64091355859 -0.000081048726 -1242.64093233968 -0.000018781088 -1242.64093349755 -0.000001157870 -1242.64093366065 -0.000000163103 -1242.64093368964 -0.000000028989 -1242.64093369809 -0.000000008448 -1242.64093370220 -0.000000004110 -1242.64093370401 -0.000000001806 -1242.64093370458 -0.000000000569 -1242.64093370468 -0.000000000102 -1242.64093370478 -0.000000000107 -1242.64093370481 -0.000000000030 -1242.64093370 16 0.7649 1.053119475910e+03 -7.559586787387e+03 2.896450655770e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570063496 LenY= 1568674634 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7649 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 C C C C C C C C C H H C H H H H B C C C H H N H N H I C C C C C C H H H H H C H C H 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 13 13 13 1 1 14 1 14 1 127 13 13 13 13 13 13 1 1 1 1 1 13 1 13 1 -0.02025 -0.02063 0.00305 0.00316 -0.00633 -0.00629 -0.00648 -0.00649 0.00546 0.00043 0.00048 0.00565 0.00046 0.00050 -0.00127 -0.00130 0.00700 -0.02512 -0.00394 -0.00353 -0.00040 -0.00050 0.01944 -0.00225 0.01923 -0.00199 0.00000 0.00060 0.00027 0.00028 -0.00003 0.00037 0.00002 -0.00005 -0.00003 -0.00002 -0.00001 0.00001 0.00550 -0.00124 0.00522 -0.00124 -22.77040 -23.19620 3.42584 3.54698 -7.11347 -7.06956 -7.28752 -7.29977 6.13586 1.93485 2.13885 6.34844 2.03612 2.23364 -5.67998 -5.81292 10.04761 -28.24451 -4.42654 -3.96593 -1.79647 -2.21471 6.27976 -10.04116 6.21480 -8.89321 0.00075 0.67246 0.30093 0.31875 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0.006051 0.007463 -0.017703 -0.001110 -0.000985 -0.008444 0.001343 0.001986 -0.005378 0.005057 -0.074428 -0.041554 -0.007231 -0.008404 0.004250 -0.002763 -0.125798 0.007748 -0.143011 -0.003460 0.001020 -0.001402 -0.002850 -0.002300 -0.001374 -0.000002 0.001688 -0.000789 -0.001516 -0.001097 -0.001138 0.000411 -0.010837 -0.001152 -0.013115 0.001890 0.022954 0.020653 -0.035843 -0.042752 0.018518 0.021196 0.016633 0.017112 -0.040274 0.002516 0.002938 -0.049296 -0.000610 -0.001022 0.006904 -0.006827 -0.131916 -0.046394 -0.010483 -0.011795 -0.002418 0.004928 -0.159015 -0.005267 -0.169035 0.008426 -0.000954 -0.001239 -0.002188 -0.001980 -0.001106 -0.001543 -0.002493 0.000168 -0.001414 -0.001198 -0.000413 -0.001078 -0.044218 0.003827 -0.037652 -0.001073 -0.031299 -0.032827 0.044585 0.049260 -0.022231 -0.025704 -0.022683 -0.024575 0.057977 -0.001406 -0.001953 0.057740 -0.000733 -0.000965 -0.001525 0.001770 0.206344 0.087948 0.017714 0.020199 -0.001831 -0.002165 0.284813 -0.002480 0.312046 -0.004966 -0.000066 0.002642 0.005038 0.004280 0.002480 0.001545 0.000804 0.000621 0.002930 0.002295 0.001551 0.000667 0.055055 -0.002675 0.050767 -0.000817 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 0.002585 0.005081 -0.014747 -0.013933 0.003418 0.005773 0.002111 0.004206 -0.011322 -0.000301 0.000985 -0.009084 -0.000812 0.000482 -0.000001 -0.001846 -0.001569 -0.000358 -0.003378 -0.002200 -0.001590 -0.001332 0.011903 0.011749 0.000833 0.013221 0.000709 0.001510 -0.000323 -0.000097 -0.000789 -0.000887 0.000575 0.001003 -0.000320 0.000064 -0.000538 -0.000864 -0.006942 -0.000763 -0.008433 -0.001368 -0.026280 -0.024249 0.057857 0.057032 -0.022127 -0.023335 -0.025171 -0.028054 0.059068 -0.000536 -0.000432 0.061800 -0.001925 -0.002276 0.002910 -0.003209 0.140438 0.032176 0.007806 0.014128 -0.001274 0.000496 0.140840 -0.006101 0.098886 -0.000992 0.001323 0.003078 0.000423 0.000078 0.001371 0.002292 0.003874 0.001515 0.000122 -0.000467 0.000647 0.001953 0.053854 0.000030 0.055448 -0.002726 -0.001937 0.003062 -0.019699 -0.018366 0.008258 0.007688 0.006515 0.005263 -0.020225 0.000870 0.000222 -0.013878 0.000691 -0.000189 0.001198 0.000156 0.005878 0.018168 -0.000145 0.002945 0.000332 -0.000271 0.043158 -0.003782 0.013427 -0.002875 0.000259 0.003325 0.002322 -0.001184 -0.001574 -0.000489 0.001038 0.001637 0.001242 -0.000856 -0.001484 -0.000479 -0.013077 0.000828 -0.016141 0.000161 0.4456 0.0086 0.8952 0.7052 -0.6194 -0.345 0.5515 0.785 -0.2821 -0.0444 0.0189 0.0255 -5.958 2.541 3.417 -2.126 0.907 1.219 -1.987 0.847 1.14 1 C 13 0.4023 -0.0751 0.9124 -0.5381 0.7869 0.302 0.7407 0.6124 -0.2762 -0.0438 0.0184 0.0254 -5.874 2.463 3.411 -2.096 0.879 1.217 -1.959 0.822 1.138 2 C 13 0.8336 0.296 -0.4663 -0.1523 0.9347 0.3211 0.5309 -0.1966 0.8243 -0.0463 -0.0402 0.0865 -6.219 -5.395 11.614 -2.219 -1.925 4.144 -2.074 -1.8 3.874 3 C 13 0.3858 0.9211 -0.0526 0.7593 -0.3494 -0.5489 0.524 -0.1719 0.8342 -0.0475 -0.0413 0.0889 -6.379 -5.545 11.925 -2.276 -1.979 4.255 -2.128 -1.85 3.978 4 C 13 0.4878 -0.1596 0.8583 0.8571 0.274 -0.4362 -0.1656 0.9484 0.2704 -0.0363 0.0161 0.0203 -4.877 2.156 2.721 -1.74 0.769 0.971 -1.627 0.719 0.908 5 C 13 0.4754 -0.154 0.8662 0.8358 -0.2282 -0.4993 0.2746 0.9614 0.0202 -0.0399 0.0169 0.023 -5.351 2.264 3.087 -1.909 0.808 1.102 -1.785 0.755 1.03 6 C 13 0.4958 -0.1214 0.8599 0.3656 0.9274 -0.0798 0.7877 -0.3539 -0.5042 -0.0381 0.0169 0.0212 -5.115 2.268 2.847 -1.825 0.809 1.016 -1.706 0.757 0.95 7 C 13 0.5004 -0.1128 0.8584 -0.0836 0.9806 0.1775 0.8618 0.1606 -0.4812 -0.0416 0.0177 0.0239 -5.585 2.376 3.209 -1.993 0.848 1.145 -1.863 0.793 1.07 8 C 13 0.8797 0.0384 -0.474 0.0472 0.9847 0.1675 0.4732 -0.1698 0.8645 -0.05 -0.0443 0.0943 -6.712 -5.939 12.651 -2.395 -2.119 4.514 -2.239 -1.981 4.22 9 C 13 0.5312 -0.1293 0.8373 0.8406 0.2042 -0.5018 -0.1061 0.9704 0.2172 -0.0019 -9.0E-4 0.0027 -1.003 -0.46 1.464 -0.358 -0.164 0.522 -0.335 -0.154 0.488 10 H 1 0.422 -0.1201 0.8986 0.8774 -0.1954 -0.4381 0.2282 0.9733 0.0229 -0.0022 -0.001 0.0032 -1.166 -0.528 1.694 -0.416 -0.188 0.604 -0.389 -0.176 0.565 11 H 1 0.1544 0.9873 0.0381 0.8456 -0.1121 -0.5219 0.511 -0.1128 0.8522 -0.0513 -0.0454 0.0966 -6.878 -6.089 12.967 -2.454 -2.173 4.627 -2.294 -2.031 4.325 12 C 13 0.4709 -0.1659 0.8664 0.3376 0.9413 -0.0032 0.815 -0.294 -0.4993 -0.0019 -9.0E-4 0.0028 -1.02 -0.482 1.502 -0.364 -0.172 0.536 -0.34 -0.161 0.501 13 H 1 0.4815 -0.056 0.8747 -0.0772 0.9914 0.106 0.8731 0.1185 -0.473 -0.0022 -0.0011 0.0033 -1.177 -0.576 1.753 -0.42 -0.205 0.625 -0.392 -0.192 0.585 14 H 1 0.8772 0.0414 -0.4784 0.4789 -0.1475 0.8654 0.0347 0.9882 0.1492 -0.007 -1.0E-4 0.0071 -3.717 -0.063 3.78 -1.326 -0.023 1.349 -1.24 -0.021 1.261 15 H 1 0.1602 0.9863 0.0405 0.4949 -0.1157 0.8612 0.8541 -0.1179 -0.5066 -0.0071 -1.0E-4 0.0072 -3.799 -0.051 3.85 -1.356 -0.018 1.374 -1.267 -0.017 1.284 16 H 1 0.6777 0.6759 -0.2896 -0.628 0.7369 0.2504 0.3826 0.0122 0.9238 -0.136 -0.1286 0.2646 -23.287 -22.015 45.302 -8.309 -7.856 16.165 -7.768 -7.343 15.111 17 B 11 0.6914 0.6797 -0.2449 -0.6871 0.7233 0.0678 0.2232 0.1214 0.9672 -0.0533 -0.0444 0.0977 -7.153 -5.952 13.104 -2.552 -2.124 4.676 -2.386 -1.985 4.371 18 C 13 0.6292 0.7616 -0.1551 0.7252 -0.6471 -0.2353 0.2795 -0.0356 0.9595 -0.0132 -0.0067 0.02 -1.777 -0.906 2.683 -0.634 -0.323 0.957 -0.593 -0.302 0.895 19 C 13 0.749 0.5716 -0.3351 -0.5458 0.819 0.1773 0.3758 0.0501 0.9254 -0.0164 -0.0097 0.0261 -2.201 -1.301 3.502 -0.785 -0.464 1.25 -0.734 -0.434 1.168 20 C 13 0.2099 0.9759 -0.0599 0.2012 0.0169 0.9794 0.9568 -0.2176 -0.1928 -0.0028 -0.0021 0.0049 -1.483 -1.114 2.597 -0.529 -0.397 0.927 -0.495 -0.372 0.866 21 H 1 0.9046 0.1351 -0.4043 0.3916 0.1113 0.9134 -0.1683 0.9846 -0.0478 -0.0032 -0.002 0.0052 -1.699 -1.059 2.758 -0.606 -0.378 0.984 -0.567 -0.353 0.92 22 H 1 0.9292 0.2053 -0.3074 -0.2232 0.9745 -0.0237 0.2947 0.0907 0.9513 -0.1698 -0.1628 0.3326 -6.547 -6.279 12.826 -2.336 -2.24 4.577 -2.184 -2.094 4.278 23 N 14 -0.5028 0.8641 0.0206 0.3049 0.155 0.9397 0.8088 0.4788 -0.3414 -0.0122 -0.0051 0.0173 -6.506 -2.712 9.219 -2.322 -0.968 3.289 -2.17 -0.905 3.075 24 H 1 0.2761 0.9575 -0.0833 0.9394 -0.2872 -0.1874 0.2034 0.0265 0.9787 -0.17 -0.163 0.333 -6.555 -6.286 12.841 -2.339 -2.243 4.582 -2.187 -2.097 4.283 25 N 14 0.829 -0.5491 -0.1061 0.1605 0.0519 0.9857 0.5357 0.8342 -0.1312 -0.0121 -0.0053 0.0174 -6.451 -2.817 9.267 -2.302 -1.005 3.307 -2.152 -0.939 3.091 26 H 1 -0.4525 0.8293 0.3278 -0.3621 -0.5068 0.7823 0.8149 0.2353 0.5297 -0.0012 -8.0E-4 0.0021 -0.133 -0.091 0.224 -0.048 -0.032 0.08 -0.044 -0.03 0.075 27 I 127 0.493 0.6237 -0.6066 0.7649 -0.643 -0.0396 0.4147 0.4444 0.794 -0.0033 -0.0028 0.0061 -0.44 -0.38 0.82 -0.157 -0.136 0.293 -0.147 -0.127 0.274 28 C 13 0.7032 0.6749 -0.2237 0.71 -0.6829 0.172 0.0367 0.2798 0.9594 -0.0033 -0.0024 0.0057 -0.442 -0.327 0.769 -0.158 -0.117 0.274 -0.147 -0.109 0.257 29 C 13 0.8781 0.4727 0.0741 -0.4783 0.8626 0.1647 0.0139 -0.1801 0.9836 -0.0023 -0.0022 0.0045 -0.315 -0.289 0.604 -0.112 -0.103 0.215 -0.105 -0.096 0.201 30 C 13 0.7788 0.627 -0.0179 -0.5498 0.6961 0.4617 0.302 -0.3497 0.8868 -0.002 -0.0015 0.0036 -0.274 -0.205 0.479 -0.098 -0.073 0.171 -0.091 -0.068 0.16 31 C 13 0.625 0.7225 -0.2954 -0.5154 0.6662 0.5389 0.5862 -0.1846 0.7888 -0.0021 -0.0013 0.0034 -0.283 -0.168 0.451 -0.101 -0.06 0.161 -0.094 -0.056 0.151 32 C 13 0.3992 0.7007 -0.5913 -0.5497 0.6991 0.4573 0.7338 0.1425 0.6642 -0.003 -0.0023 0.0053 -0.408 -0.304 0.712 -0.146 -0.109 0.254 -0.136 -0.101 0.238 33 C 13 0.8293 0.0418 -0.5572 -0.3474 0.8195 -0.4557 0.4376 0.5715 0.6941 -0.0018 -0.0012 0.0029 -0.937 -0.623 1.56 -0.334 -0.222 0.557 -0.313 -0.208 0.52 34 H 1 0.5849 0.7828 -0.2121 0.811 -0.567 0.144 0.0075 0.2563 0.9666 -0.002 -0.0013 0.0033 -1.061 -0.678 1.739 -0.379 -0.242 0.621 -0.354 -0.226 0.58 35 H 1 0.1688 0.9554 0.2424 0.9774 -0.1941 0.0841 -0.1274 -0.2227 0.9665 -0.0014 -0.0012 0.0026 -0.749 -0.614 1.363 -0.267 -0.219 0.486 -0.25 -0.205 0.455 36 H 1 0.7952 0.5938 0.1226 -0.5652 0.6528 0.5044 0.2195 -0.4704 0.8547 -0.0014 -0.0011 0.0025 -0.768 -0.584 1.352 -0.274 -0.208 0.482 -0.256 -0.195 0.451 37 H 1 0.6574 0.6239 -0.4225 -0.3324 0.7434 0.5804 0.6762 -0.2411 0.6961 -0.0017 -0.0011 0.0027 -0.888 -0.569 1.457 -0.317 -0.203 0.52 -0.296 -0.19 0.486 38 H 1 -0.0052 0.9913 0.1312 0.8742 0.0682 -0.4808 0.4856 -0.1122 0.867 -0.0459 -0.041 0.0869 -6.161 -5.502 11.663 -2.198 -1.963 4.162 -2.055 -1.835 3.89 39 C 13 -0.0802 -0.1329 0.9879 0.9864 0.1322 0.0979 -0.1436 0.9823 0.1205 -0.0028 -0.0013 0.004 -1.488 -0.668 2.155 -0.531 -0.238 0.769 -0.496 -0.223 0.719 40 H 1 0.8447 -0.152 -0.5132 0.2052 0.9775 0.0483 0.4943 -0.1462 0.8569 -0.0453 -0.0402 0.0855 -6.077 -5.397 11.474 -2.168 -1.926 4.094 -2.027 -1.8 3.827 41 C 13 PT22730.600S 2024-09-21T19:43:32.000 -14.51035 -14.50751 -10.35914 -10.34925 -10.34800 -10.33877 -10.30254 -10.29844 -10.29796 -10.29365 -10.29255 -10.27935 -10.27662 -10.27654 -10.27574 -10.27556 -10.27546 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0.25242 0.25812 0.26152 0.26431 0.27101 0.27340 0.27578 0.28231 0.28385 0.28690 0.29306 0.29663 0.29980 0.30399 0.30842 0.31165 0.31302 0.31393 0.31720 0.32119 0.32947 0.33543 0.33925 0.34582 0.35078 0.35465 0.36029 0.36180 0.36654 0.37405 0.37780 0.38043 0.39131 0.39219 0.39414 0.39563 0.39742 0.40521 0.40804 0.41065 0.41330 0.42102 0.42543 0.42657 0.43528 0.43851 0.44200 0.44503 0.44738 0.45170 0.45665 0.45897 0.45976 0.46496 0.46732 0.47307 0.47312 0.47652 0.48462 0.48812 0.49294 0.49471 0.49673 0.49844 0.50293 0.50481 0.50815 0.51079 0.51603 0.52104 0.52223 0.52621 0.53590 0.53988 0.54116 0.54520 0.54791 0.54929 0.55326 0.55419 0.55890 0.56858 0.57181 0.57601 0.57680 0.58199 0.58759 0.59174 0.60161 0.60284 0.60598 0.61060 0.61634 0.61839 0.62188 0.62635 0.62989 0.63881 0.63952 0.64805 0.65433 0.66164 0.66905 0.67443 0.67853 0.68675 0.69671 0.70029 0.70897 0.71419 0.71772 0.71837 0.72166 0.73084 0.73160 0.73629 0.73947 0.74102 0.74265 0.75092 0.75501 0.76250 0.76668 0.77310 0.77858 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-09-21T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1242.6409337 S2=0.764917 S2-1=0. S2A=0.750207 RMSD=5.997e-09 Dipole=-0.6128253,1.8890367,-0.6522687 Quadrupole=-6.3602404,14.21829,-7.8580496,-1.8778704,-10.570121,-3.2792805 PG=C01 [X(C21H17B1I1N2)] 0 0.9801856995 -0.6548113852 1.6361424031 0 2.8450765686 0.291191481 0.3002407334 0 1.9076708143 -1.6725129524 1.2786859024 0 3.0215567513 -1.1081676744 0.4892455633 0 -0.3699825418 -2.3565702321 2.7276513774 0 1.6894527054 -3.0026806264 1.6271433825 0 4.8962306546 0.3054716977 -1.0080418359 0 4.1068705965 -1.7812903269 -0.0656741681 0 0.5422435183 -3.3446127262 2.3488001081 0 -1.259421014 -2.6294217519 3.3006222468 0 2.4022881459 -3.7798885134 1.3384543364 0 5.0451071846 -1.0707502037 -0.8189090474 0 5.6390364849 0.8566342738 -1.5900828737 0 4.2296941759 -2.8578231747 0.0810280227 0 0.3622635918 -4.3864892817 2.6238443208 0 5.9001851158 -1.5914594397 -1.2562253494 0 1.4879505444 0.6697403157 0.9794067831 0 0.683537085 1.940858984 0.7641910473 0 -1.0390910234 3.4096777361 0.6631013122 0 0.0005798733 3.9578588997 -0.0158788473 0 -2.0419142921 3.7830903509 0.8432038692 0 0.0838044138 4.9083920244 -0.5326307087 0 1.0428778884 3.0584362153 0.0649950422 0 1.9407013587 3.1468416015 -0.3894829051 0 -0.6021488288 2.1962285765 1.1465295961 0 -1.1891280119 1.4961209051 1.5833692666 0 -3.2626060237 -0.1524723542 -0.1053224627 0 -0.5954669935 -1.1881863068 -1.1577195182 0 0.5983760286 -1.1339073794 -1.8753630729 0 0.9173148582 -0.0111545442 -2.6351269978 0 0.0304743295 1.062439657 -2.6915000473 0 -1.1732624222 1.0208241621 -1.9881462383 0 -1.4709137587 -0.1057021032 -1.2219472492 0 -0.8173939299 -2.0541132602 -0.5316190902 0 1.3012884047 -1.9657051174 -1.8056065491 0 1.8687827955 0.0301484411 -3.1684698178 0 0.2720285743 1.9462188303 -3.2866439619 0 -1.8640980597 1.8645926812 -2.0310911251 0 3.8065967373 0.9780526501 -0.4510498545 0 3.7338620606 2.0600291924 -0.6108243282 0 -0.1482005394 -1.0228956329 2.3785211256 0 -0.8790765204 -0.2755966889 2.7057406096