Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 20-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 50 50 86 87 466 (5D, 7F) def2SVP 144 144 C1[X(C15H26B3N6)] C1[X(C15H26B3N6)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 296.6336999999998 0 2 AuxInfo=1/0/N:19,15,20,14,24,10,17,22,12,18,16,21,13,23,11,3,2,1,7,6,8,5,9,4/E:(1,3)(2,5)(4,6)(7,8)(10,12)(11,14)(13,15)(17,18)(19,21)(20,23)(22,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4,18.4/rA:50nB4B4BNNNNNNCC3C3C3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s3s6;s3;s1s8;;s4s10;s11;s5s12;s13;;s6s15;s16;s7s17;s18;;s8s20;s21;s9s22;s23;s1;s1;s2;s2;s3;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s17;s19;s19;s19;s20;s20;s20;s22;s24;s24;s24;/rC:1.9846,1.6398,-.1063;-.4898,.1676,-1.5948;.2901,-.6187,1.3044;.4555,1.9221,.0928;-.5373,1.5212,-.7922;-1.2242,-.9205,-.7007;-.9773,-1.0163,.6746;1.5481,-.8642,.5118;2.3406,.1138,-.0509;.7544,3.6642,1.9018;-.0307,2.9551,.842;-1.3521,3.2018,.45;-1.6413,2.2858,-.5673;-2.9281,2.1044,-1.3107;-2.9982,-1.664,-2.3281;-2.4395,-1.5116,-.9478;-2.9891,-1.9365,.2679;-2.072,-1.6095,1.2753;-2.1061,-1.8842,2.741;1.4926,-3.3636,.7105;2.1061,-2.0845,.2364;3.2787,-1.8714,-.4903;3.3989,-.4799,-.6513;4.4621,.2985,-1.3599;2.5722,2.2165,.7854;2.3246,2.044,-1.2014;.6497,-.1274,-1.8537;-1.1563,.2972,-2.5987;.3238,-.3095,2.46;1.1962,2.9546,2.6194;.0858,4.3453,2.4505;1.5809,4.2579,1.4786;-2.0202,3.9581,.856;-3.6003,2.9481,-1.0934;-3.4412,1.1754,-1.0117;-2.7624,2.0581,-2.3984;-3.9138,-2.274,-2.289;-2.28,-2.1583,-3.0034;-3.2506,-.6942,-2.79;-3.935,-2.4575,.403;-2.1568,-.9559,3.3375;-2.9853,-2.498,2.989;-1.1955,-2.4194,3.0694;2.1762,-4.2022,.5093;1.2871,-3.3305,1.7942;.5361,-3.5716,.2019;3.9691,-2.6289,-.8541;5.2607,-.3803,-1.6948;4.0528,.8209,-2.2409;4.9064,1.0669,-.7066; /usr/local/CompChem/Gaussian/g16/g16 Output=78.log chk=78.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 43 44 45 46 47 48 49 50 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11.0093053 11.0093053 11.0093053 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 -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 R49 R50 R51 R52 R53 1 1 1 1 2 2 2 2 3 3 3 4 4 5 6 6 7 8 8 9 10 10 10 10 11 12 12 13 14 14 14 15 15 15 15 16 17 17 18 19 19 19 20 20 20 20 21 22 22 23 24 24 24 4 9 25 26 5 6 27 28 7 8 29 5 11 13 7 16 18 9 21 23 11 30 31 32 12 13 33 14 34 35 36 16 37 38 39 17 18 40 19 41 42 43 21 44 45 46 22 23 47 24 48 49 50 1.5676 1.568 1.2137 1.2159 1.5743 1.5883 1.2052 1.2119 1.47 1.507 1.1968 1.3891 1.3656 1.3616 1.4005 1.3739 1.3824 1.3788 1.3698 1.3538 1.4974 1.1016 1.1009 1.1021 1.4003 1.3991 1.0878 1.4972 1.1004 1.1025 1.1013 1.4969 1.1009 1.1027 1.1035 1.4002 1.401 1.0883 1.4916 1.1046 1.1005 1.1061 1.4957 1.1005 1.1035 1.103 1.3959 1.4059 1.0876 1.4962 1.1003 1.103 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 4 4 4 9 9 25 5 5 5 6 6 27 7 7 8 1 1 5 2 2 4 2 2 7 3 3 6 3 3 9 1 1 8 11 11 11 30 30 31 4 4 10 11 11 13 5 5 12 13 13 13 34 34 35 16 16 16 37 37 38 6 6 15 16 16 18 7 7 17 18 18 18 41 41 42 21 21 21 44 44 45 8 8 20 21 21 23 9 9 22 23 23 23 48 48 49 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 9 25 26 25 26 26 6 27 28 27 28 28 8 29 29 5 11 11 4 13 13 7 16 16 6 18 18 9 21 21 8 23 23 30 31 32 31 32 32 10 12 12 13 33 33 12 14 14 34 35 36 35 36 36 37 38 39 38 39 39 15 17 17 18 40 40 17 19 19 41 42 43 42 43 43 44 45 46 45 46 46 20 22 22 23 47 47 22 24 24 48 49 50 49 50 50 113.0965 107.0642 109.1033 109.0603 106.9701 111.6132 106.7437 110.3972 108.2875 112.9775 106.5752 111.6009 116.7648 120.5251 121.7607 124.3533 123.585 108.2642 123.4599 126.2607 108.1921 121.2094 127.0487 107.6447 123.6505 127.7803 108.4495 125.3705 126.2221 108.4052 125.0457 126.0591 108.6149 111.4866 109.1067 112.1136 108.5043 107.2423 108.2698 124.0452 108.3985 127.5542 106.4567 126.6971 126.8461 108.6721 123.152 128.1688 109.5187 111.558 111.475 107.9541 108.6137 107.6052 109.5148 111.5402 112.4509 108.3671 108.1584 106.6544 122.6751 108.761 128.5501 107.2463 126.4565 126.2604 107.8253 121.6076 130.4345 112.1463 110.0241 111.2209 108.0852 106.5021 108.7143 109.8067 111.2205 111.7616 108.544 108.1058 107.28 122.0744 108.1075 129.8045 106.4138 126.9474 126.637 108.4462 122.5068 129.0427 109.8124 111.161 111.6163 108.5714 108.5376 107.0328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 25 25 26 26 4 4 25 25 26 26 6 6 27 27 28 28 5 5 27 27 28 28 8 8 29 29 7 7 29 29 1 1 11 11 1 1 5 5 2 2 4 4 2 2 16 16 2 2 7 7 3 3 6 6 3 3 21 21 3 3 9 9 1 1 8 8 30 30 31 31 32 32 4 4 10 10 11 11 33 33 5 5 5 12 12 12 37 37 38 38 39 39 6 6 15 15 16 16 40 40 7 7 7 17 17 17 44 44 45 45 46 46 8 8 20 20 21 21 47 47 9 9 9 22 22 22 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 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 11 11 11 11 13 13 13 13 7 7 7 7 16 16 16 16 18 18 18 18 9 9 9 9 21 21 21 21 23 23 23 23 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 5 11 5 11 5 11 8 23 8 23 8 23 4 13 4 13 4 13 7 16 7 16 7 16 6 18 6 18 9 21 9 21 2 13 2 13 10 12 10 12 12 14 12 14 3 18 3 18 15 17 15 17 17 19 17 19 1 23 1 23 20 22 20 22 22 24 22 24 4 12 4 12 4 12 13 33 13 33 5 14 5 14 34 35 36 34 35 36 6 17 6 17 6 17 18 40 18 40 7 19 7 19 41 42 43 41 42 43 8 22 8 22 8 22 23 47 23 47 9 24 9 24 48 49 50 48 49 50 -65.2904 139.2657 174.5591 19.1152 53.6239 -101.8199 -19.4814 153.736 99.5221 -87.2606 -139.6222 33.5952 90.7673 -70.8319 -32.3797 166.0212 -154.8284 43.5725 -44.3425 109.9993 77.1834 -128.4748 -159.9008 -5.559 -35.1518 140.4014 155.8036 -28.6432 110.2402 -70.3648 -80.8608 98.5342 35.5869 -159.9538 -165.7946 -1.3353 -20.6432 159.8473 -179.4633 1.0272 165.0257 -14.0784 1.1192 -177.9849 -27.7834 155.9205 173.4796 -2.8165 26.343 -154.9008 -176.5257 2.2305 -173.7949 2.4298 2.3038 178.5285 -7.4586 178.3235 173.0557 -1.1621 0.3129 -178.4661 179.793 1.014 -173.2964 6.0031 0.8477 -179.8528 -51.7199 127.693 -171.5432 7.8697 68.5315 -112.0556 -0.3421 179.76 -179.8294 0.2727 -0.4868 178.5592 179.4109 -1.5431 -169.4319 71.1157 -49.2088 11.6477 -107.8048 131.8708 172.9424 -5.5516 52.9885 -125.5055 -66.7794 114.7266 -0.8236 -178.7212 177.8376 -0.06 -0.9271 -176.7021 176.9757 1.2007 68.6422 -171.023 -50.5026 -116.0817 4.2531 124.7735 -171.6159 6.8734 -51.4529 127.0364 68.4216 -113.0891 -0.4911 179.0441 -179.1443 0.3909 -0.2214 -179.4608 -179.7584 1.0022 175.2553 -64.582 54.8407 -5.6003 114.5624 -126.0149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 490 A 466 A 782 490 2164.5770844832 50 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 15 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00230 0.00523 0.00599 0.00805 0.00823 0.00838 0.00904 0.00994 0.01008 0.01118 0.01249 0.01302 0.01470 0.01484 0.01517 0.01579 0.01592 0.01637 0.01680 0.01980 0.02071 0.02078 0.02088 0.02105 0.02406 0.02570 0.02838 0.03263 0.03888 0.04702 0.05579 0.06444 0.06982 0.07225 0.07234 0.07283 0.07293 0.07306 0.07320 0.07346 0.07362 0.07371 0.07394 0.07406 0.07456 0.07789 0.08484 0.09539 0.09979 0.11438 0.13750 0.15532 0.15935 0.15941 0.15986 0.15991 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16012 0.16014 0.16020 0.16025 0.16043 0.16229 0.16559 0.18435 0.22005 0.22864 0.23417 0.23463 0.23572 0.23691 0.23799 0.23893 0.23899 0.24006 0.24162 0.24357 0.24594 0.24695 0.24860 0.24921 0.24958 0.25031 0.25047 0.25282 0.25422 0.25819 0.26058 0.29863 0.30617 0.32257 0.32650 0.32675 0.32754 0.32817 0.33016 0.33170 0.33181 0.33270 0.33297 0.33341 0.33352 0.33379 0.33423 0.33459 0.33473 0.33505 0.33579 0.33585 0.33610 0.33623 0.33637 0.33643 0.33675 0.34026 0.35011 0.35070 0.35106 0.35968 0.37303 0.40646 0.41577 0.42262 0.42821 0.44793 0.45461 0.46656 0.47066 0.48687 0.49037 0.49918 0.50531 0.53815 0.59396 -4.25392199e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 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 2.94671 2.96513 2.30033 2.30386 2.97406 2.99281 2.28532 2.29832 2.76540 2.84802 2.26741 2.57010 2.54123 2.53947 2.59201 2.56748 2.57647 2.55644 2.55445 2.52648 2.81901 2.07665 2.07451 2.07657 2.63130 2.62889 2.05301 2.81759 2.07368 2.07983 2.07565 2.81686 2.07497 2.07707 2.08057 2.62579 2.63973 2.05403 2.80666 2.08179 2.07427 2.08586 2.81603 2.07378 2.07998 2.08072 2.62173 2.64241 2.05294 2.81590 2.07394 2.07938 2.07678 1.95098 1.88166 1.90376 1.90665 1.86951 1.95224 1.83465 1.93745 1.89127 1.98313 1.86601 1.94538 1.99816 2.12580 2.14247 2.18090 2.18261 1.89855 2.18404 2.17379 1.89380 2.11869 2.20891 1.88630 2.15518 2.22561 1.89899 2.21847 2.16557 1.89879 2.19297 2.17992 1.89957 1.93702 1.90674 1.94919 1.89764 1.87686 1.89519 2.16799 1.89103 2.22412 1.84588 2.21736 2.21994 1.89540 2.15007 2.23723 1.91564 1.93451 1.93977 1.88907 1.90305 1.88060 1.91500 1.94322 1.94632 1.89826 1.89148 1.86788 2.14190 1.89714 2.24394 1.85983 2.21279 2.21019 1.88140 2.12009 2.27927 1.95028 1.92407 1.93112 1.89235 1.86086 1.90337 1.92178 1.93567 1.93460 1.90210 1.89350 1.87493 2.12785 1.88761 2.26773 1.84465 2.22164 2.21690 1.89385 2.14142 2.24759 1.91856 1.92920 1.94288 1.89867 1.90106 1.87231 -1.06989 2.31605 3.11754 0.22030 0.99422 -1.90303 -0.31433 2.65274 1.76671 -1.54940 -2.39876 0.56831 1.69894 -1.14426 -0.45231 2.98767 -2.59405 0.84593 -0.70953 1.99290 1.41219 -2.16857 -2.71732 -0.01489 -0.61152 2.43119 2.72073 -0.51975 1.94695 -1.16272 -1.38734 1.78617 0.45492 -2.94487 -2.89741 -0.01401 -0.21280 2.93866 3.13978 0.00806 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-0.00016 -0.00015 -0.00015 -0.00024 -0.00017 -0.00025 -0.00018 -0.00026 -0.00019 0.00011 0.00011 0.00005 0.00005 -0.00002 -0.00004 -0.00002 -0.00004 0.00011 0.00012 0.00011 0.00013 0.00014 0.00013 2.94668 2.96513 2.30035 2.30387 2.97408 2.99279 2.28531 2.29833 2.76530 2.84800 2.26743 2.57013 2.54123 2.53947 2.59209 2.56749 2.57651 2.55646 2.55444 2.52648 2.81901 2.07665 2.07451 2.07657 2.63129 2.62889 2.05301 2.81759 2.07367 2.07982 2.07565 2.81685 2.07497 2.07708 2.08056 2.62579 2.63971 2.05403 2.80666 2.08179 2.07427 2.08586 2.81604 2.07377 2.07998 2.08072 2.62174 2.64242 2.05293 2.81591 2.07394 2.07938 2.07678 1.95101 1.88167 1.90377 1.90661 1.86953 1.95221 1.83468 1.93743 1.89129 1.98313 1.86600 1.94536 1.99825 2.12580 2.14238 2.18089 2.18262 1.89854 2.18404 2.17382 1.89379 2.11862 2.20896 1.88629 2.15516 2.22563 1.89897 2.21848 2.16557 1.89879 2.19299 2.17991 1.89956 1.93704 1.90676 1.94917 1.89763 1.87686 1.89518 2.16796 1.89104 2.22414 1.84588 2.21735 2.21995 1.89541 2.15008 2.23722 1.91567 1.93449 1.93978 1.88908 1.90305 1.88059 1.91503 1.94320 1.94634 1.89825 1.89148 1.86787 2.14185 1.89716 2.24397 1.85984 2.21278 2.21018 1.88140 2.12004 2.27932 1.95029 1.92410 1.93111 1.89234 1.86086 1.90335 1.92180 1.93567 1.93460 1.90209 1.89351 1.87492 2.12785 1.88762 2.26772 1.84464 2.22164 2.21691 1.89386 2.14138 2.24761 1.91858 1.92919 1.94287 1.89867 1.90105 1.87231 -1.06997 2.31600 3.11748 0.22026 0.99418 -1.90304 -0.31407 2.65293 1.76700 -1.54919 -2.39853 0.56846 1.69905 -1.14426 -0.45222 2.98765 -2.59393 0.84594 -0.70952 1.99280 1.41221 -2.16865 -2.71734 -0.01501 -0.61150 2.43112 2.72072 -0.51985 1.94702 -1.16296 -1.38723 1.78598 0.45483 -2.94486 -2.89751 -0.01401 -0.21275 2.93866 3.13985 0.00807 2.89974 -0.21103 0.01437 -3.09640 -0.49642 2.72806 3.01270 -0.04600 0.41004 -2.71157 -3.12340 0.03817 -3.01873 0.05559 0.03569 3.11001 -0.14711 -3.13760 2.96682 -0.02366 -0.00116 3.13786 -3.11613 0.02290 -2.97693 0.13911 0.01495 3.13100 -0.96440 2.16546 -3.05666 0.07320 1.12969 -2.02363 0.00067 -3.14138 -3.13071 0.01043 -0.00926 3.09952 3.13279 -0.04162 -2.94882 1.24859 -0.84226 0.22994 -1.85584 2.33650 2.96521 -0.20059 0.86287 -2.30293 -1.22209 1.89529 -0.01618 -3.12937 -3.13627 0.03373 -0.01205 -3.07806 3.10118 0.03517 1.17432 -3.00322 -0.89635 -2.05167 0.05398 2.16085 -3.00161 0.14316 -0.89486 2.24992 1.18625 -1.95216 -0.01343 3.12647 3.12532 -0.01796 -0.00091 -3.11492 -3.14082 0.02836 2.99529 -1.19169 0.88728 -0.17738 1.91883 -2.28539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001046 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.945211e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 2 2 2 3 3 3 4 4 5 6 6 7 8 8 9 10 10 10 10 11 12 12 13 14 14 14 15 15 15 15 16 17 17 18 19 19 19 20 20 20 20 21 22 22 23 24 24 24 4 9 25 26 5 6 27 28 7 8 29 5 11 13 7 16 18 9 21 23 11 30 31 32 12 13 33 14 34 35 36 16 37 38 39 17 18 40 19 41 42 43 21 44 45 46 22 23 47 24 48 49 50 1.5593 1.5691 1.2173 1.2192 1.5738 1.5837 1.2093 1.2162 1.4634 1.5071 1.1999 1.36 1.3448 1.3438 1.3716 1.3587 1.3634 1.3528 1.3518 1.337 1.4918 1.0989 1.0978 1.0989 1.3924 1.3911 1.0864 1.491 1.0973 1.1006 1.0984 1.4906 1.098 1.0991 1.101 1.3895 1.3969 1.0869 1.4852 1.1016 1.0977 1.1038 1.4902 1.0974 1.1007 1.1011 1.3874 1.3983 1.0864 1.4901 1.0975 1.1004 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 4 4 4 9 9 25 5 5 5 6 6 27 7 7 8 1 1 5 2 2 4 2 2 7 3 3 6 3 3 9 1 1 8 11 11 11 30 30 31 4 4 10 11 11 13 5 5 12 13 13 13 34 34 35 16 16 16 37 37 38 6 6 15 16 16 18 7 7 17 18 18 18 41 41 42 21 21 21 44 44 45 8 8 20 21 21 23 9 9 22 23 23 23 48 48 49 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 9 25 26 25 26 26 6 27 28 27 28 28 8 29 29 5 11 11 4 13 13 7 16 16 6 18 18 9 21 21 8 23 23 30 31 32 31 32 32 10 12 12 13 33 33 12 14 14 34 35 36 35 36 36 37 38 39 38 39 39 15 17 17 18 40 40 17 19 19 41 42 43 42 43 43 44 45 46 45 46 46 20 22 22 23 47 47 22 24 24 48 49 50 49 50 50 111.783 107.8112 109.0777 109.2429 107.1149 111.8553 105.1176 111.0075 108.3618 113.6248 106.9145 111.4623 114.4863 121.7994 122.7542 124.9563 125.0541 108.779 125.1364 124.5489 108.5066 121.3918 126.5615 108.0773 123.4824 127.5178 108.8041 127.1088 124.0783 108.7925 125.648 124.9005 108.8375 110.9829 109.248 111.6802 108.7266 107.5363 108.5865 124.2165 108.3479 127.4329 105.7613 127.0454 127.1933 108.5986 123.1899 128.1841 109.7583 110.8395 111.1404 108.2359 109.0369 107.7506 109.7215 111.3381 111.516 108.7625 108.3741 107.0214 122.7216 108.6983 128.5685 106.5602 126.7833 126.6344 107.7963 121.4723 130.5925 111.743 110.2408 110.6448 108.4239 106.6196 109.0549 110.1101 110.9057 110.8442 108.9826 108.4897 107.4258 121.9167 108.1519 129.9312 105.6904 127.2906 127.0189 108.5094 122.6942 128.7772 109.9252 110.5348 111.3188 108.7859 108.9226 107.2754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 25 25 26 26 4 4 25 25 26 26 6 6 27 27 28 28 5 5 27 27 28 28 8 8 29 29 7 7 29 29 1 1 11 11 1 1 5 5 2 2 4 4 2 2 16 16 2 2 7 7 3 3 6 6 3 3 21 21 3 3 9 9 1 1 8 8 30 30 31 31 32 32 4 4 10 10 11 11 33 33 5 5 5 12 12 12 37 37 38 38 39 39 6 6 15 15 16 16 40 40 7 7 7 17 17 17 44 44 45 45 46 46 8 8 20 20 21 21 47 47 9 9 9 22 22 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 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 11 11 11 11 13 13 13 13 7 7 7 7 16 16 16 16 18 18 18 18 9 9 9 9 21 21 21 21 23 23 23 23 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 5 11 5 11 5 11 8 23 8 23 8 23 4 13 4 13 4 13 7 16 7 16 7 16 6 18 6 18 9 21 9 21 2 13 2 13 10 12 10 12 12 14 12 14 3 18 3 18 15 17 15 17 17 19 17 19 1 23 1 23 20 22 20 22 22 24 22 24 4 12 4 12 4 12 13 33 13 33 5 14 5 14 34 35 36 34 35 36 6 17 6 17 6 17 18 40 18 40 7 19 7 19 41 42 43 41 42 43 8 22 8 22 8 22 23 47 23 47 9 24 9 24 48 49 50 48 49 -61.3002 132.6999 178.622 12.6221 56.9644 -109.0354 -18.0098 151.9909 101.2253 -88.774 -137.439 32.5617 97.3423 -65.5613 -25.9156 171.1808 -148.6281 48.4683 -40.6533 114.1846 80.9123 -124.2498 -155.6911 -0.8531 -35.0377 139.2968 155.8862 -29.7793 111.5522 -66.619 -79.4888 102.34 26.065 -168.7287 -166.0091 -0.8028 -12.1926 168.3728 179.8962 0.4616 166.1382 -12.0978 0.8243 -177.4117 -28.4405 156.3043 172.6134 -2.6419 23.4898 -155.3641 -178.9548 2.1914 -172.9595 3.1849 2.0506 178.1949 -8.4183 -179.7643 169.9818 -1.3643 -0.0753 179.7806 -178.5348 1.3211 -170.5648 7.9704 0.8613 179.3965 -55.2526 124.0716 -175.1289 4.1952 64.7305 -115.9453 0.0395 -179.9832 -179.3717 0.6056 -0.5317 177.5902 179.491 -2.3871 -168.9734 71.5209 -48.2772 13.1538 -106.352 133.8499 169.867 -11.5216 49.4112 -131.9773 -70.0491 108.5623 -0.9279 -179.2991 -179.6946 1.9341 -0.6937 -176.3623 177.6807 2.0121 67.2936 -172.0622 -51.3471 -117.543 3.1012 123.8162 -171.966 8.2125 -51.2575 128.9211 67.982 -111.8395 -0.7758 179.1272 179.0647 -1.0323 -0.0509 -178.4696 -179.9542 1.6271 171.6113 -68.2854 50.8313 -10.1706 109.9327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0510833781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.6336999999998 AuxInfo=1/0/N:19,15,20,14,24,10,17,22,12,18,16,21,13,23,11,3,2,1,7,6,8,5,9,4/E:(1,3)(2,5)(4,6)(7,8)(10,12)(11,14)(13,15)(17,18)(19,21)(20,23)(22,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4,18.4/rA:50nB4B4BNNNNNNCC3C3C3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s3s6;s3;s1s8;;s4s10;s11;s5s12;s13;;s6s15;s16;s7s17;s18;;s8s20;s21;s9s22;s23;s1;s1;s2;s2;s3;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s17;s19;s19;s19;s20;s20;s20;s22;s24;s24;s24;/rC:1.9846,1.6398,-.1063;-.4898,.1677,-1.5948;.2901,-.6187,1.3044;.4555,1.9221,.0928;-.5373,1.5212,-.7922;-1.2242,-.9205,-.7007;-.9773,-1.0163,.6746;1.5481,-.8642,.5118;2.3406,.1138,-.0509;.7544,3.6642,1.9018;-.0307,2.9551,.842;-1.3521,3.2018,.45;-1.6413,2.2858,-.5673;-2.9281,2.1044,-1.3106;-2.9982,-1.664,-2.3282;-2.4395,-1.5117,-.9478;-2.9891,-1.9365,.2679;-2.072,-1.6095,1.2753;-2.1062,-1.8842,2.741;1.4926,-3.3636,.7105;2.1061,-2.0845,.2364;3.2787,-1.8714,-.4903;3.3989,-.4799,-.6513;4.4621,.2985,-1.3599;2.5722,2.2165,.7854;2.3246,2.044,-1.2014;.6497,-.1274,-1.8537;-1.1563,.2972,-2.5987;.3238,-.3094,2.46;1.1962,2.9546,2.6194;.0858,4.3453,2.4505;1.5808,4.2579,1.4786;-2.0202,3.9581,.856;-3.6003,2.9481,-1.0934;-3.4412,1.1754,-1.0117;-2.7623,2.0581,-2.3984;-3.9138,-2.274,-2.289;-2.28,-2.1583,-3.0034;-3.2506,-.6941,-2.79;-3.935,-2.4575,.403;-2.1568,-.9559,3.3375;-2.9853,-2.498,2.989;-1.1955,-2.4194,3.0693;2.1762,-4.2022,.5093;1.2871,-3.3305,1.7942;.5361,-3.5716,.2019;3.9691,-2.6289,-.8542;5.2607,-.3803,-1.6948;4.0528,.8209,-2.2409;4.9064,1.0668,-.7066; 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5.086234 4.812666 3.759535 2.657771 3.687989 0.000000 5.808550 4.139094 5.476388 4.311548 3.370273 4.348360 4.738815 6.358554 6.542027 5.316349 4.043046 2.733498 2.129194 1.097342 4.682426 4.397091 4.776057 4.963712 5.888593 7.867248 7.413740 8.192855 7.673894 8.444326 6.497178 6.071761 5.274303 3.880488 5.852453 6.016138 5.286973 5.934588 2.707413 0.000000 5.442885 3.113906 4.368543 4.063771 2.905909 2.825637 3.309213 5.285571 5.753005 5.625673 4.221853 3.226230 2.145226 1.100598 3.114319 2.651123 3.032454 3.403898 4.531159 6.393079 6.155920 7.066536 6.814191 7.798349 6.294710 5.826597 4.322019 2.963276 4.931140 6.059609 5.830283 6.348410 3.614609 1.780828 0.000000 5.274057 2.971002 5.220289 4.023580 2.767613 3.517825 4.380619 5.751524 5.842172 5.754211 4.303515 3.368103 2.147286 1.098385 3.502945 3.586298 4.449628 4.861259 6.109443 7.158789 6.634433 7.247080 6.772727 7.466731 6.214319 5.286397 4.052795 2.323460 5.931239 6.401206 6.044311 6.206656 3.841475 1.787987 1.776198 0.000000 7.356073 4.223436 5.728294 6.526250 5.297639 3.382017 4.324458 6.184955 6.938069 8.673675 7.248117 6.645789 5.360909 4.507024 1.098028 2.128906 2.736229 4.053220 5.347545 5.955451 6.289202 7.135642 7.485092 8.570363 8.447600 7.562629 4.984294 3.751857 6.643723 8.859760 9.130370 9.318918 7.241403 5.267970 3.697728 4.278116 0.000000 6.258508 3.146757 5.188624 5.715625 4.543395 2.778941 4.025220 5.231428 5.770160 8.102295 6.685223 6.347118 5.001711 4.496837 1.099140 2.149972 3.364000 4.308719 5.748652 5.196930 5.242129 5.828895 6.121042 7.069463 7.428653 6.282319 3.604313 2.631492 6.287449 8.284819 8.734428 8.585316 7.142436 5.467290 3.990021 4.061778 1.786100 0.000000 6.301782 3.127404 5.360316 5.377224 4.044174 2.909904 4.101333 5.751493 6.213176 7.549683 6.067579 5.399167 4.035405 3.116492 1.100989 2.153588 3.249519 4.262479 5.692880 6.232591 6.143230 6.841425 6.858269 7.768171 7.418213 6.355785 4.039852 2.327568 6.312317 7.911093 8.004739 8.086551 6.018285 3.939973 2.639398 2.628178 1.783253 1.768833 0.000000 7.221481 4.741498 4.668996 6.258292 5.336233 3.284020 3.281933 5.639356 6.725984 7.913214 6.701788 6.137648 5.225413 4.670797 2.984490 2.218316 1.086947 2.223677 3.022894 5.227255 5.867614 7.083917 7.521577 8.860486 8.068252 7.840066 5.590920 4.893362 5.197164 7.879571 8.224528 8.786050 6.587069 5.275007 3.592318 5.071133 2.704400 3.829344 3.640361 0.000000 6.000142 5.267798 3.146652 5.085356 4.967163 4.090753 2.875303 4.605573 5.687597 5.665741 5.042723 4.883428 4.827523 5.184610 5.732383 4.299181 3.320925 2.152141 1.101636 4.930626 5.278309 6.607612 6.781537 8.149415 6.315507 7.050968 5.941888 6.071632 2.679998 5.293467 5.814150 6.703763 5.182748 5.587383 4.506125 6.092145 6.031429 6.424526 6.133540 3.749778 0.000000 7.184219 5.819362 4.100232 6.338117 5.950090 4.344743 3.380073 5.365237 6.611573 7.312052 6.519706 6.249440 5.874097 5.885866 5.366300 4.075856 2.774640 2.130438 1.097656 4.893612 5.670550 7.054375 7.521433 8.970303 7.675688 8.136056 6.492121 6.459343 3.992279 6.962827 7.522017 8.314401 6.592101 6.360732 4.965744 6.642679 5.366244 6.064655 5.981804 2.760643 1.784036 0.000000 6.054100 5.324891 2.890012 5.523058 5.440793 4.003815 2.758104 4.008345 5.292418 6.470957 5.847510 5.967670 5.702434 6.129366 5.702212 4.260483 3.340413 2.140148 1.103789 3.538752 4.251372 5.626618 6.128231 7.590802 6.435217 7.086349 5.717534 6.230138 2.664303 5.926491 6.860438 7.396560 6.497445 6.761974 5.398288 6.854797 5.977206 6.161746 6.367573 3.810952 1.768482 1.792846 0.000000 5.844857 5.351641 4.057335 6.294592 6.269293 4.632554 4.299997 3.374528 4.324135 8.020097 7.341330 7.932646 7.295548 7.889177 6.096972 5.211732 5.320979 4.780965 5.139971 1.097395 2.132940 2.762266 4.071070 5.366250 6.446351 6.420744 4.836951 6.230894 4.709229 7.451440 8.884351 8.487905 8.872776 8.891543 7.388550 8.085331 6.572038 5.741003 6.976141 6.009821 5.923204 5.728983 4.407135 0.000000 5.336637 5.030122 2.849710 5.507063 5.589324 4.079109 3.257424 2.764879 4.007553 6.909516 6.320366 6.867341 6.423864 7.089842 5.941943 4.722753 4.495755 3.586641 3.607787 1.100676 2.145384 3.354905 4.284218 5.737949 5.795229 6.191494 4.817088 6.053578 3.204610 6.264959 7.651930 7.540882 7.701885 7.984986 6.545315 7.513872 6.419255 5.902312 6.746769 5.214268 4.283182 4.302429 2.753542 1.789291 0.000000 5.338013 4.063319 3.068203 5.367015 5.051633 3.034636 2.789791 2.869243 4.046323 7.283173 6.368560 6.699917 5.920767 6.320114 4.438612 3.459739 3.555865 3.165032 3.828109 1.101071 2.144916 3.269816 4.244216 5.664107 6.122995 5.949020 3.892103 4.867709 3.920952 6.877035 8.056704 7.876201 7.598515 7.311209 5.719838 6.539092 4.903588 4.256214 5.332259 4.285791 4.691851 4.402834 3.398000 1.784103 1.774743 0.000000 4.737656 5.156332 4.679711 5.764580 5.990498 5.272110 5.292457 3.271297 3.270115 7.526980 6.978182 7.849580 7.277661 8.127534 6.891144 6.240346 6.840412 6.307708 6.953516 3.014975 2.220639 1.086368 2.228150 3.000234 5.303037 4.915632 4.140548 6.009609 5.452264 7.067047 8.564693 7.638462 8.902147 9.165277 7.981225 8.124737 7.662742 6.297087 7.499691 7.746137 7.490703 7.779186 6.354441 2.752091 3.834208 3.692557 0.000000 4.121848 5.671627 5.780747 5.565578 6.098868 6.452453 6.617604 4.307407 3.363981 6.996753 6.699553 7.777347 7.419946 8.490814 8.165634 7.637411 8.461674 7.886373 8.627005 5.353098 4.048936 2.746938 2.130623 1.097484 4.441590 3.798954 4.510363 6.425179 6.449675 6.709408 8.094121 6.709866 8.818604 9.436781 8.697307 8.381615 9.126924 7.568220 8.452920 9.485746 8.900470 9.599301 8.166698 5.377698 6.034058 5.966460 2.722979 0.000000 3.071787 4.516891 5.345639 4.393889 4.820440 5.635550 6.016395 4.045747 2.867189 6.021950 5.546215 6.512568 6.101345 7.142312 7.245178 6.838192 7.815633 7.358985 8.283477 5.653413 4.230711 3.254024 2.140454 1.100363 3.651365 2.340904 3.413085 5.128291 6.116846 5.999254 7.098364 5.674447 7.548880 8.045355 7.503689 6.939609 8.286551 6.710606 7.328324 8.866833 8.469519 9.273746 8.044000 5.960280 6.359254 6.020213 3.658741 1.786914 0.000000 2.956057 5.405075 5.277609 4.511569 5.356762 6.311031 6.313279 4.010319 2.771384 5.491504 5.438479 6.653582 6.573955 7.832791 8.308687 7.622688 8.371750 7.636388 8.282986 5.755072 4.297475 3.368503 2.149169 1.098984 2.927707 2.719682 4.423482 6.260375 5.739998 5.232660 6.574151 5.080856 7.624152 8.658702 8.178219 7.855417 9.334896 7.910098 8.450675 9.446534 8.336440 9.335636 7.900720 6.069656 6.216140 6.378861 3.837284 1.787316 1.771099 0.000000 C15H26B3N6(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 0 0 0 0 0 0 0 0 296.6336999999998 AuxInfo=1/0/N:19,15,20,14,24,10,17,22,12,18,16,21,13,23,11,3,2,1,7,6,8,5,9,4/E:(1,3)(2,5)(4,6)(7,8)(10,12)(11,14)(13,15)(17,18)(19,21)(20,23)(22,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4,18.4/rA:50nB4B4BNNNNNNCC3C3C3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s3s6;s3;s1s8;;s4s10;s11;s5s12;s13;;s6s15;s16;s7s17;s18;;s8s20;s21;s9s22;s23;s1;s1;s2;s2;s3;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s17;s19;s19;s19;s20;s20;s20;s22;s24;s24;s24;/rC:2.1971,1.4285,-.1975;-.3906,.1548,-1.6108;.1732,-.4867,1.3404;.723,1.9126,-.0422;-.3136,1.519,-.8297;-1.2506,-.8019,-.6871;-1.0876,-.8165,.6747;1.4071,-.9209,.5918;2.3238,-.1233,-.0029;1.1988,3.6677,1.6851;.3293,2.964,.6981;-.9978,3.2474,.386;-1.3685,2.3113,-.574;-2.7005,2.1305,-1.219;-2.9834,-1.4679,-2.3637;-2.4776,-1.312,-.9703;-3.123,-1.6089,.2239;-2.2336,-1.2802,1.2496;-2.3499,-1.4487,2.7207;.919,-3.3402,.8859;1.7507,-2.2112,.3815;2.9343,-2.231,-.3419;3.2639,-.8904,-.5645;4.4199,-.326,-1.3165;2.8659,1.9947,.6474;2.5827,1.6813,-1.3261;.7158,-.2699,-1.8515;-1.0306,.3323,-2.6296;.206,-.0945,2.4739;1.6044,2.9633,2.4247;.6074,4.4288,2.2105;2.0503,4.1614,1.1965;-1.6149,4.0366,.8065;-3.3356,3.0004,-1.0089;-3.2054,1.2333,-.8298;-2.6013,2.0136,-2.3067;-3.9084,-2.0596,-2.3581;-2.2452,-1.9721,-3.0032;-3.1982,-.4924,-2.8268;-4.1143,-2.0399,.3383;-2.3315,-.4801,3.2451;-3.2878,-1.961,2.9712;-1.5022,-2.0366,3.1133;1.4434,-4.2922,.7346;.7,-3.2184,1.9577;-.0449,-3.3843,.3554;3.4921,-3.1044,-.6676;5.1349,-1.1232,-1.5568;4.0803,.1397,-2.2538;4.9347,.4508,-.7339; 0.3042530 0.2586309 0.1885685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 488 488 488 488 MxSgAt= 50 MxSgA2= 50. 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 487 487 487 488 MxSgAt= 50 MxSgA2= 50. 1 0.7713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 B B B N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00151 0.00104 0.07626 0.01409 0.00127 0.02062 -0.08885 -0.05153 0.04323 -0.00095 0.00556 -0.00197 0.00284 -0.00027 -0.00807 0.03198 -0.02504 0.06126 -0.00769 0.00883 0.02979 -0.00126 0.00158 0.00080 0.00031 -0.00021 0.00103 -0.00009 -0.00990 0.00032 0.00004 0.00038 0.00004 0.00002 0.00032 0.00032 0.00037 0.00320 0.00465 0.00065 0.00528 0.00060 0.00301 0.00069 0.00005 0.00060 0.00028 0.00013 0.00032 0.00013 2.16655 1.49498 109.37790 4.55147 0.41021 6.66161 -28.70655 -16.64988 13.96885 -1.06579 6.25012 -2.21593 3.19175 -0.30137 -9.07762 35.95056 -28.15213 68.87179 -8.64540 9.93086 33.49050 -1.41399 1.77809 0.89485 1.40384 -0.95689 4.60995 -0.41518 -44.23915 1.41867 0.16357 1.69392 0.16545 0.08967 1.44296 1.41622 1.63914 14.32346 20.78873 2.90308 23.61337 2.70418 13.46620 3.08302 0.22325 2.70109 1.26133 0.56770 1.42854 0.57878 0.77308 0.53344 39.02876 1.62408 0.14637 2.37703 -10.24321 -5.94109 4.98443 -0.38030 2.23020 -0.79070 1.13890 -0.10753 -3.23912 12.82805 -10.04538 24.57517 -3.08490 3.54358 11.95024 -0.50455 0.63447 0.31931 0.50093 -0.34144 1.64495 -0.14815 -15.78563 0.50622 0.05837 0.60443 0.05904 0.03200 0.51489 0.50534 0.58489 5.11097 7.41794 1.03589 8.42584 0.96492 4.80508 1.10010 0.07966 0.96381 0.45007 0.20257 0.50974 0.20652 0.72268 0.49867 36.48454 1.51821 0.13683 2.22207 -9.57548 -5.55380 4.65951 -0.35551 2.08482 -0.73915 1.06465 -0.10052 -3.02797 11.99182 -9.39054 22.97316 -2.88380 3.31258 11.17123 -0.47166 0.59311 0.29849 0.46827 -0.31918 1.53772 -0.13849 -14.75659 0.47322 0.05456 0.56503 0.05519 0.02991 0.48132 0.47240 0.54676 4.77779 6.93437 0.96836 7.87657 0.90202 4.49184 1.02838 0.07447 0.90099 0.42073 0.18936 0.47651 0.19306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 0.000932 -0.001603 -0.187155 0.003178 -0.006027 -0.046773 0.066769 -0.002982 0.033962 -0.001243 -0.012701 0.001013 -0.006428 -0.000664 -0.001669 -0.052115 0.011148 -0.011533 0.002851 -0.002388 -0.012584 0.000546 0.006935 0.001351 0.000950 -0.000257 -0.001218 -0.001495 -0.033025 -0.001345 -0.001100 -0.000527 -0.000386 0.000125 -0.000220 -0.000647 0.000791 -0.001863 -0.001100 0.000126 -0.000602 -0.000227 -0.000456 -0.000446 -0.002304 -0.001894 0.000903 0.000917 0.000312 0.001084 0.001179 -0.002926 0.325280 0.004881 -0.006541 0.050245 -0.173283 0.013903 -0.003304 0.002472 0.006296 0.001835 0.003808 0.001450 -0.001496 0.155443 -0.039098 0.152751 -0.004534 0.002659 -0.004900 -0.000116 -0.008333 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-0.000302116 0.022435254 0.005338893 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7696 0.7693 0.7697 0.7695 0.7694 0.7692 0.7690 0.7689 0.7688 0.7687 0.7687 0.7686 0.7686 open 1 1 1 -989.416325620653 -989.416327558361 -0.000001937708 -989.416327691603 -0.000000133241 -989.416327695510 -0.000000003907 -989.416327699266 -0.000000003756 -989.416327699375 -0.000000000109 -989.416327699495 -0.000000000121 -989.416327699490 0.000000000005 -989.416327699510 -0.000000000020 -989.416327700 9 0.7686 9.783607053158e+02 -6.685920281637e+03 2.520613531482e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572371426 LenY= 1572130836 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. 0.7686 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 B B B N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00106 0.00079 0.07802 0.01562 0.00141 0.01993 -0.08636 -0.05308 0.03670 -0.00033 0.00344 -0.00062 0.00088 0.00022 -0.00750 0.02833 -0.02233 0.05729 -0.00611 0.00963 0.03117 -0.00126 0.00175 0.00046 0.00031 -0.00015 0.00088 -0.00007 -0.01042 0.00020 0.00001 0.00017 0.00000 -0.00001 0.00006 0.00010 0.00050 0.00258 0.00460 0.00056 0.00497 0.00058 0.00280 0.00079 0.00000 0.00068 0.00028 0.00013 0.00039 0.00016 1.51573 1.13419 111.90729 5.04618 0.45684 6.43829 -27.90333 -17.14957 11.85842 -0.37217 3.86218 -0.70019 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2.50837 2.52253 2.52890 2.53308 2.55708 2.56596 2.57049 2.57347 2.58578 2.59238 2.59775 2.60289 2.60884 2.62625 2.62943 2.63858 2.64873 2.65962 2.67675 2.68630 2.70823 2.71327 2.72315 2.73829 2.76207 2.77020 2.78106 2.80556 2.81663 2.82369 2.83376 2.83581 2.83871 2.84262 2.84526 2.85002 2.85192 2.86873 2.88004 2.90932 2.91940 2.92822 2.94761 2.96172 2.99593 3.02669 3.03042 3.03542 3.04452 3.04711 3.05556 3.06010 3.06407 3.07079 3.13017 3.14049 3.14414 3.18716 3.20210 3.21626 3.23264 3.23422 3.25600 3.39388 3.40671 3.42198 3.46080 3.46644 3.46839 3.59092 3.59615 3.61400 2-A. -7.62168718e-01 -5.29904382e-01 4.75126738e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9372 -1.3469 1.2077 2.6505 -132.1313 -133.0036 -146.5031 -5.2081 -0.8477 3.1773 5.0813 4.2091 -9.2905 -5.2081 -0.8477 3.1773 -9.4318 -1.4846 12.0429 -6.7300 -23.3670 -20.3415 -15.5573 -4.7140 19.5048 9.9616 -4061.8162 -3287.4029 -1586.2599 -36.5905 -64.1815 -92.1271 70.1066 -4.9060 11.0994 -1220.5850 -937.2905 -813.3589 22.0775 7.8919 12.9969 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: 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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 43 44 45 46 47 48 49 50 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11.0093053 11.0093053 11.0093053 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2.7500000 2.7500000 2.7500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "78.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 R49 R50 R51 R52 R53 1 1 1 1 2 2 2 2 3 3 3 4 4 5 6 6 7 8 8 9 10 10 10 10 11 12 12 13 14 14 14 15 15 15 15 16 17 17 18 19 19 19 20 20 20 20 21 22 22 23 24 24 24 4 9 25 26 5 6 27 28 7 8 29 5 11 13 7 16 18 9 21 23 11 30 31 32 12 13 33 14 34 35 36 16 37 38 39 17 18 40 19 41 42 43 21 44 45 46 22 23 47 24 48 49 50 1.5593 1.5691 1.2173 1.2192 1.5738 1.5837 1.2093 1.2162 1.4634 1.5071 1.1999 1.36 1.3448 1.3438 1.3716 1.3587 1.3634 1.3528 1.3518 1.337 1.4918 1.0989 1.0978 1.0989 1.3924 1.3911 1.0864 1.491 1.0973 1.1006 1.0984 1.4906 1.098 1.0991 1.101 1.3895 1.3969 1.0869 1.4852 1.1016 1.0977 1.1038 1.4902 1.0974 1.1007 1.1011 1.3874 1.3983 1.0864 1.4901 1.0975 1.1004 1.099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 4 4 4 9 9 25 5 5 5 6 6 27 7 7 8 1 1 5 2 2 4 2 2 7 3 3 6 3 3 9 1 1 8 11 11 11 30 30 31 4 4 10 11 11 13 5 5 12 13 13 13 34 34 35 16 16 16 37 37 38 6 6 15 16 16 18 7 7 17 18 18 18 41 41 42 21 21 21 44 44 45 8 8 20 21 21 23 9 9 22 23 23 23 48 48 49 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 9 25 26 25 26 26 6 27 28 27 28 28 8 29 29 5 11 11 4 13 13 7 16 16 6 18 18 9 21 21 8 23 23 30 31 32 31 32 32 10 12 12 13 33 33 12 14 14 34 35 36 35 36 36 37 38 39 38 39 39 15 17 17 18 40 40 17 19 19 41 42 43 42 43 43 44 45 46 45 46 46 20 22 22 23 47 47 22 24 24 48 49 50 49 50 50 111.783 107.8112 109.0777 109.2429 107.1149 111.8553 105.1176 111.0075 108.3618 113.6248 106.9145 111.4623 114.4863 121.7994 122.7542 124.9563 125.0541 108.779 125.1364 124.5489 108.5066 121.3918 126.5615 108.0773 123.4824 127.5178 108.8041 127.1088 124.0783 108.7925 125.648 124.9005 108.8375 110.9829 109.248 111.6802 108.7266 107.5363 108.5865 124.2165 108.3479 127.4329 105.7613 127.0454 127.1933 108.5986 123.1899 128.1841 109.7583 110.8395 111.1404 108.2359 109.0369 107.7506 109.7215 111.3381 111.516 108.7625 108.3741 107.0214 122.7216 108.6983 128.5685 106.5602 126.7833 126.6344 107.7963 121.4723 130.5925 111.743 110.2408 110.6448 108.4239 106.6196 109.0549 110.1101 110.9057 110.8442 108.9826 108.4897 107.4258 121.9167 108.1519 129.9312 105.6904 127.2906 127.0189 108.5094 122.6942 128.7772 109.9252 110.5348 111.3188 108.7859 108.9226 107.2754 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 25 25 26 26 4 4 25 25 26 26 6 6 27 27 28 28 5 5 27 27 28 28 8 8 29 29 7 7 29 29 1 1 11 11 1 1 5 5 2 2 4 4 2 2 16 16 2 2 7 7 3 3 6 6 3 3 21 21 3 3 9 9 1 1 8 8 30 30 31 31 32 32 4 4 10 10 11 11 33 33 5 5 5 12 12 12 37 37 38 38 39 39 6 6 15 15 16 16 40 40 7 7 7 17 17 17 44 44 45 45 46 46 8 8 20 20 21 21 47 47 9 9 9 22 22 22 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 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 11 11 11 11 13 13 13 13 7 7 7 7 16 16 16 16 18 18 18 18 9 9 9 9 21 21 21 21 23 23 23 23 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 5 11 5 11 5 11 8 23 8 23 8 23 4 13 4 13 4 13 7 16 7 16 7 16 6 18 6 18 9 21 9 21 2 13 2 13 10 12 10 12 12 14 12 14 3 18 3 18 15 17 15 17 17 19 17 19 1 23 1 23 20 22 20 22 22 24 22 24 4 12 4 12 4 12 13 33 13 33 5 14 5 14 34 35 36 34 35 36 6 17 6 17 6 17 18 40 18 40 7 19 7 19 41 42 43 41 42 43 8 22 8 22 8 22 23 47 23 47 9 24 9 24 48 49 50 48 49 50 -61.3002 132.6999 178.622 12.6221 56.9644 -109.0354 -18.0098 151.9909 101.2253 -88.774 -137.439 32.5617 97.3423 -65.5613 -25.9156 171.1808 -148.6281 48.4683 -40.6533 114.1846 80.9123 -124.2498 -155.6911 -0.8531 -35.0377 139.2968 155.8862 -29.7793 111.5522 -66.619 -79.4888 102.34 26.065 -168.7287 -166.0091 -0.8028 -12.1926 168.3728 179.8962 0.4616 166.1382 -12.0978 0.8243 -177.4117 -28.4405 156.3043 172.6134 -2.6419 23.4898 -155.3641 -178.9548 2.1914 -172.9595 3.1849 2.0506 178.1949 -8.4183 -179.7643 169.9818 -1.3643 -0.0753 179.7806 -178.5348 1.3211 -170.5648 7.9704 0.8613 179.3965 -55.2526 124.0716 -175.1289 4.1952 64.7305 -115.9453 0.0395 -179.9832 -179.3717 0.6056 -0.5317 177.5902 179.491 -2.3871 -168.9734 71.5209 -48.2772 13.1538 -106.352 133.8499 169.867 -11.5216 49.4112 -131.9773 -70.0491 108.5623 -0.9279 -179.2991 -179.6946 1.9341 -0.6937 -176.3623 177.6807 2.0121 67.2936 -172.0622 -51.3471 -117.543 3.1012 123.8162 -171.966 8.2125 -51.2575 128.9211 67.982 -111.8395 -0.7758 179.1272 179.0647 -1.0323 -0.0509 -178.4696 -179.9542 1.6271 171.6113 -68.2854 50.8313 -10.1706 109.9327 -130.9505 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00084 0.00155 0.00177 0.00183 0.00203 0.00214 0.00252 0.00275 0.00400 0.00614 0.00748 0.00848 0.00869 0.01049 0.01125 0.01234 0.01284 0.01285 0.01373 0.01406 0.01741 0.01837 0.02020 0.02313 0.03064 0.03083 0.03365 0.04149 0.04180 0.04259 0.04303 0.04364 0.04980 0.05494 0.05515 0.05517 0.05523 0.05534 0.05551 0.05570 0.05576 0.05588 0.05601 0.05614 0.05660 0.05730 0.06681 0.06833 0.07948 0.08248 0.08898 0.09661 0.09683 0.09758 0.10074 0.11647 0.12305 0.12319 0.12387 0.12401 0.12423 0.12455 0.12915 0.13401 0.14022 0.14298 0.14437 0.14507 0.14552 0.14564 0.14609 0.14660 0.14716 0.14825 0.15281 0.15976 0.16004 0.16932 0.17996 0.18244 0.18792 0.19277 0.19536 0.20111 0.20472 0.20844 0.21971 0.22050 0.22249 0.22586 0.23125 0.23329 0.23799 0.23913 0.24645 0.24931 0.25876 0.26339 0.26657 0.28026 0.29051 0.32521 0.32860 0.33277 0.33685 0.33748 0.33946 0.34129 0.34235 0.34277 0.34559 0.34694 0.34786 0.34809 0.34996 0.35047 0.35063 0.35114 0.35115 0.35152 0.35170 0.35198 0.35222 0.35329 0.35633 0.35921 0.36097 0.36983 0.37893 0.38088 0.38284 0.39833 0.42617 0.44372 0.44788 0.45139 0.47022 0.47123 0.48626 0.49532 0.50411 0.53083 0.57981 0.58426 Angle between quadratic step and forces= 76.71 degrees. 1 2 0.00062263 0.00000022 0.00000015 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 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 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 2.94671 2.96513 2.30033 2.30386 2.97406 2.99281 2.28532 2.29832 2.76540 2.84802 2.26741 2.57010 2.54123 2.53947 2.59201 2.56748 2.57647 2.55644 2.55445 2.52648 2.81901 2.07665 2.07451 2.07657 2.63130 2.62889 2.05301 2.81759 2.07368 2.07983 2.07565 2.81686 2.07497 2.07707 2.08057 2.62579 2.63973 2.05403 2.80666 2.08179 2.07427 2.08586 2.81603 2.07378 2.07998 2.08072 2.62173 2.64241 2.05294 2.81590 2.07394 2.07938 2.07678 1.95098 1.88166 1.90376 1.90665 1.86951 1.95224 1.83465 1.93745 1.89127 1.98313 1.86601 1.94538 1.99816 2.12580 2.14247 2.18090 2.18261 1.89855 2.18404 2.17379 1.89380 2.11869 2.20891 1.88630 2.15518 2.22561 1.89899 2.21847 2.16557 1.89879 2.19297 2.17992 1.89957 1.93702 1.90674 1.94919 1.89764 1.87686 1.89519 2.16799 1.89103 2.22412 1.84588 2.21736 2.21994 1.89540 2.15007 2.23723 1.91564 1.93451 1.93977 1.88907 1.90305 1.88060 1.91500 1.94322 1.94632 1.89826 1.89148 1.86788 2.14190 1.89714 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5.017126 3.032641 5.326765 5.055623 3.638638 2.485796 4.350411 5.569429 6.312160 5.544486 5.415975 5.094679 5.334303 5.123746 3.695655 2.618598 1.485223 0.000000 5.054406 4.490346 2.984108 5.337741 5.298506 3.691049 3.231063 2.485517 3.620988 7.058780 6.334497 6.878985 6.269189 6.889061 5.412410 4.369820 4.446675 3.783423 4.198764 0.000000 3.712378 3.761958 2.526192 4.271032 4.432032 3.483610 3.175965 1.351755 2.198980 6.046874 5.376214 6.111545 5.576302 6.420658 5.522746 4.529254 4.913272 4.182640 4.782028 1.490178 0.000000 3.735746 4.284491 3.673713 4.706298 4.984894 4.435604 4.382885 2.218220 2.220287 6.474114 5.903876 6.782645 6.260982 7.179303 6.299973 5.525215 6.115395 5.490339 6.157467 2.607567 1.387359 0.000000 2.578755 3.942410 3.652907 3.819188 4.321373 4.517033 4.525065 2.187581 1.336955 5.486411 5.006270 6.015590 5.631156 6.717755 6.526894 5.771262 6.475375 5.802151 6.528309 3.688296 2.220203 1.398305 0.000000 3.044902 4.843402 5.011906 4.505872 5.103641 5.725131 5.876865 3.615566 2.481953 5.944251 5.622830 6.709671 6.404059 7.532847 7.563734 6.976225 7.804754 7.194719 7.961767 5.117822 3.682671 2.604923 1.490112 0.000000 1.217281 4.369101 3.726675 2.252666 3.538023 5.152447 4.851106 3.260605 2.280958 2.579705 2.716039 4.070160 4.418376 5.872561 7.434486 6.488801 7.002337 6.090334 6.584877 5.684008 4.359346 4.340433 3.154452 3.414275 0.000000 1.219152 3.354292 4.197107 2.271690 2.942986 4.611787 4.869539 3.439648 2.252613 3.863654 3.289469 4.266623 4.071137 5.303312 6.478872 5.890073 6.766293 6.212933 7.106579 5.733702 4.331216 4.049400 2.767231 2.721140 2.018173 0.000000 2.795426 1.209339 3.245005 2.835022 2.303035 2.346436 3.151649 2.621355 2.454479 5.314614 4.136213 4.507192 3.555140 4.222913 3.922008 3.472850 4.564768 4.397354 5.629690 4.118415 3.134678 3.323615 2.921369 3.742943 3.999481 2.751047 0.000000 4.187450 1.216217 4.228618 3.502499 2.272001 2.260130 3.498783 4.229685 4.284758 5.891653 4.455221 4.194435 2.873397 2.830510 2.669262 2.747912 4.035967 4.369847 5.791193 5.444849 4.824078 5.246351 4.919622 5.644962 5.355864 4.071216 2.004494 0.000000 3.663315 4.135523 1.199862 3.259796 3.713150 3.551656 2.330594 2.380710 3.258917 3.970090 3.538831 4.120330 4.190055 5.199643 5.954992 4.532847 4.294020 2.975970 2.903073 3.682984 3.353259 4.465057 4.383556 5.672509 3.843927 4.820950 4.358908 5.268521 0.000000 3.095597 5.305837 3.889235 2.822411 4.044229 5.657825 4.959358 4.299414 3.992268 1.098918 2.146394 3.317863 4.272551 5.701052 7.975749 6.816640 6.935177 5.841013 5.932102 6.524648 5.565181 6.033491 5.151688 5.722171 2.385069 4.082760 5.434061 6.277834 3.362697 0.000000 4.162582 5.819304 5.010713 3.379150 4.307892 6.261672 5.722217 5.646065 5.344800 1.097784 2.123718 2.702034 4.017578 5.290179 8.281831 7.251989 7.369960 6.448744 6.599302 7.887180 6.981489 7.502069 6.561303 7.041496 3.670012 4.894675 6.212020 6.549120 4.548650 1.785321 0.000000 3.071419 5.467265 5.014878 2.890156 4.083606 6.251291 5.907409 5.158365 4.457851 1.098872 2.155000 3.283764 4.271444 5.703446 8.348834 7.426663 7.810625 6.925686 7.290998 7.592748 6.431493 6.634039 5.485842 5.662778 2.379390 3.577411 5.541447 6.228418 4.811006 1.772807 1.783717 0.000000 4.726628 4.733878 4.893103 3.270588 3.272391 5.076872 4.883365 5.809865 5.785609 2.970692 2.223018 1.086406 2.223243 2.985687 6.497886 5.701632 5.872435 5.370927 5.855997 7.800174 7.109296 7.829158 7.068025 7.743237 4.926696 5.264483 5.571598 5.086234 4.812666 3.759535 2.657771 3.687989 0.000000 5.808550 4.139094 5.476388 4.311548 3.370273 4.348360 4.738815 6.358554 6.542027 5.316349 4.043046 2.733498 2.129194 1.097342 4.682426 4.397091 4.776057 4.963712 5.888593 7.867248 7.413740 8.192855 7.673894 8.444326 6.497178 6.071761 5.274303 3.880488 5.852453 6.016138 5.286973 5.934588 2.707413 0.000000 5.442885 3.113906 4.368543 4.063771 2.905909 2.825637 3.309213 5.285571 5.753005 5.625673 4.221853 3.226230 2.145226 1.100598 3.114319 2.651123 3.032454 3.403898 4.531159 6.393079 6.155920 7.066536 6.814191 7.798349 6.294710 5.826597 4.322019 2.963276 4.931140 6.059609 5.830283 6.348410 3.614609 1.780828 0.000000 5.274057 2.971002 5.220289 4.023580 2.767613 3.517825 4.380619 5.751524 5.842172 5.754211 4.303515 3.368103 2.147286 1.098385 3.502945 3.586298 4.449628 4.861259 6.109443 7.158789 6.634433 7.247080 6.772727 7.466731 6.214319 5.286397 4.052795 2.323460 5.931239 6.401206 6.044311 6.206656 3.841475 1.787987 1.776198 0.000000 7.356073 4.223436 5.728294 6.526250 5.297639 3.382017 4.324458 6.184955 6.938069 8.673675 7.248117 6.645789 5.360909 4.507024 1.098028 2.128906 2.736229 4.053220 5.347545 5.955451 6.289202 7.135642 7.485092 8.570363 8.447600 7.562629 4.984294 3.751857 6.643723 8.859760 9.130370 9.318918 7.241403 5.267970 3.697728 4.278116 0.000000 6.258508 3.146757 5.188624 5.715625 4.543395 2.778941 4.025220 5.231428 5.770160 8.102295 6.685223 6.347118 5.001711 4.496837 1.099140 2.149972 3.364000 4.308719 5.748652 5.196930 5.242129 5.828895 6.121042 7.069463 7.428653 6.282319 3.604313 2.631492 6.287449 8.284819 8.734428 8.585316 7.142436 5.467290 3.990021 4.061778 1.786100 0.000000 6.301782 3.127404 5.360316 5.377224 4.044174 2.909904 4.101333 5.751493 6.213176 7.549683 6.067579 5.399167 4.035405 3.116492 1.100989 2.153588 3.249519 4.262479 5.692880 6.232591 6.143230 6.841425 6.858269 7.768171 7.418213 6.355785 4.039852 2.327568 6.312317 7.911093 8.004739 8.086551 6.018285 3.939973 2.639398 2.628178 1.783253 1.768833 0.000000 7.221481 4.741498 4.668996 6.258292 5.336233 3.284020 3.281933 5.639356 6.725984 7.913214 6.701788 6.137648 5.225413 4.670797 2.984490 2.218316 1.086947 2.223677 3.022894 5.227255 5.867614 7.083917 7.521577 8.860486 8.068252 7.840066 5.590920 4.893362 5.197164 7.879571 8.224528 8.786050 6.587069 5.275007 3.592318 5.071133 2.704400 3.829344 3.640361 0.000000 6.000142 5.267798 3.146652 5.085356 4.967163 4.090753 2.875303 4.605573 5.687597 5.665741 5.042723 4.883428 4.827523 5.184610 5.732383 4.299181 3.320925 2.152141 1.101636 4.930626 5.278309 6.607612 6.781537 8.149415 6.315507 7.050968 5.941888 6.071632 2.679998 5.293467 5.814150 6.703763 5.182748 5.587383 4.506125 6.092145 6.031429 6.424526 6.133540 3.749778 0.000000 7.184219 5.819362 4.100232 6.338117 5.950090 4.344743 3.380073 5.365237 6.611573 7.312052 6.519706 6.249440 5.874097 5.885866 5.366300 4.075856 2.774640 2.130438 1.097656 4.893612 5.670550 7.054375 7.521433 8.970303 7.675688 8.136056 6.492121 6.459343 3.992279 6.962827 7.522017 8.314401 6.592101 6.360732 4.965744 6.642679 5.366244 6.064655 5.981804 2.760643 1.784036 0.000000 6.054100 5.324891 2.890012 5.523058 5.440793 4.003815 2.758104 4.008345 5.292418 6.470957 5.847510 5.967670 5.702434 6.129366 5.702212 4.260483 3.340413 2.140148 1.103789 3.538752 4.251372 5.626618 6.128231 7.590802 6.435217 7.086349 5.717534 6.230138 2.664303 5.926491 6.860438 7.396560 6.497445 6.761974 5.398288 6.854797 5.977206 6.161746 6.367573 3.810952 1.768482 1.792846 0.000000 5.844857 5.351641 4.057335 6.294592 6.269293 4.632554 4.299997 3.374528 4.324135 8.020097 7.341330 7.932646 7.295548 7.889177 6.096972 5.211732 5.320979 4.780965 5.139971 1.097395 2.132940 2.762266 4.071070 5.366250 6.446351 6.420744 4.836951 6.230894 4.709229 7.451440 8.884351 8.487905 8.872776 8.891543 7.388550 8.085331 6.572038 5.741003 6.976141 6.009821 5.923204 5.728983 4.407135 0.000000 5.336637 5.030122 2.849710 5.507063 5.589324 4.079109 3.257424 2.764879 4.007553 6.909516 6.320366 6.867341 6.423864 7.089842 5.941943 4.722753 4.495755 3.586641 3.607787 1.100676 2.145384 3.354905 4.284218 5.737949 5.795229 6.191494 4.817088 6.053578 3.204610 6.264959 7.651930 7.540882 7.701885 7.984986 6.545315 7.513872 6.419255 5.902312 6.746769 5.214268 4.283182 4.302429 2.753542 1.789291 0.000000 5.338013 4.063319 3.068203 5.367015 5.051633 3.034636 2.789791 2.869243 4.046323 7.283173 6.368560 6.699917 5.920767 6.320114 4.438612 3.459739 3.555865 3.165032 3.828109 1.101071 2.144916 3.269816 4.244216 5.664107 6.122995 5.949020 3.892103 4.867709 3.920952 6.877035 8.056704 7.876201 7.598515 7.311209 5.719838 6.539092 4.903588 4.256214 5.332259 4.285791 4.691851 4.402834 3.398000 1.784103 1.774743 0.000000 4.737656 5.156332 4.679711 5.764580 5.990498 5.272110 5.292457 3.271297 3.270115 7.526980 6.978182 7.849580 7.277661 8.127534 6.891144 6.240346 6.840412 6.307708 6.953516 3.014975 2.220639 1.086368 2.228150 3.000234 5.303037 4.915632 4.140548 6.009609 5.452264 7.067047 8.564693 7.638462 8.902147 9.165277 7.981225 8.124737 7.662742 6.297087 7.499691 7.746137 7.490703 7.779186 6.354441 2.752091 3.834208 3.692557 0.000000 4.121848 5.671627 5.780747 5.565578 6.098868 6.452453 6.617604 4.307407 3.363981 6.996753 6.699553 7.777347 7.419946 8.490814 8.165634 7.637411 8.461674 7.886373 8.627005 5.353098 4.048936 2.746938 2.130623 1.097484 4.441590 3.798954 4.510363 6.425179 6.449675 6.709408 8.094121 6.709866 8.818604 9.436781 8.697307 8.381615 9.126924 7.568220 8.452920 9.485746 8.900470 9.599301 8.166698 5.377698 6.034058 5.966460 2.722979 0.000000 3.071787 4.516891 5.345639 4.393889 4.820440 5.635550 6.016395 4.045747 2.867189 6.021950 5.546215 6.512568 6.101345 7.142312 7.245178 6.838192 7.815633 7.358985 8.283477 5.653413 4.230711 3.254024 2.140454 1.100363 3.651365 2.340904 3.413085 5.128291 6.116846 5.999254 7.098364 5.674447 7.548880 8.045355 7.503689 6.939609 8.286551 6.710606 7.328324 8.866833 8.469519 9.273746 8.044000 5.960280 6.359254 6.020213 3.658741 1.786914 0.000000 2.956057 5.405075 5.277609 4.511569 5.356762 6.311031 6.313279 4.010319 2.771384 5.491504 5.438479 6.653582 6.573955 7.832791 8.308687 7.622688 8.371750 7.636388 8.282986 5.755072 4.297475 3.368503 2.149169 1.098984 2.927707 2.719682 4.423482 6.260375 5.739998 5.232660 6.574151 5.080856 7.624152 8.658702 8.178219 7.855417 9.334896 7.910098 8.450675 9.446534 8.336440 9.335636 7.900720 6.069656 6.216140 6.378861 3.837284 1.787316 1.771099 0.000000 C15H26B3N6(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 0 0 0 0 0 0 0 0 296.6336999999998 AuxInfo=1/0/N:19,15,20,14,24,10,17,22,12,18,16,21,13,23,11,3,2,1,7,6,8,5,9,4/E:(1,3)(2,5)(4,6)(7,8)(10,12)(11,14)(13,15)(17,18)(19,21)(20,23)(22,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4,18.4/rA:50nB4B4BNNNNNNCC3C3C3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s3s6;s3;s1s8;;s4s10;s11;s5s12;s13;;s6s15;s16;s7s17;s18;;s8s20;s21;s9s22;s23;s1;s1;s2;s2;s3;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s17;s19;s19;s19;s20;s20;s20;s22;s24;s24;s24;/rC:2.1971,1.4285,-.1975;-.3906,.1548,-1.6108;.1732,-.4867,1.3404;.723,1.9126,-.0422;-.3136,1.519,-.8297;-1.2506,-.8019,-.6871;-1.0876,-.8165,.6747;1.4071,-.9209,.5918;2.3238,-.1233,-.0029;1.1988,3.6677,1.6851;.3293,2.964,.6981;-.9978,3.2474,.386;-1.3685,2.3113,-.574;-2.7005,2.1305,-1.219;-2.9834,-1.4679,-2.3637;-2.4776,-1.312,-.9703;-3.123,-1.6089,.2239;-2.2336,-1.2802,1.2496;-2.3499,-1.4487,2.7207;.919,-3.3402,.8859;1.7507,-2.2112,.3815;2.9343,-2.231,-.3419;3.2639,-.8904,-.5645;4.4199,-.326,-1.3165;2.8659,1.9947,.6474;2.5827,1.6813,-1.3261;.7158,-.2699,-1.8515;-1.0306,.3323,-2.6296;.206,-.0945,2.4739;1.6044,2.9633,2.4247;.6074,4.4288,2.2105;2.0503,4.1614,1.1965;-1.6149,4.0366,.8065;-3.3356,3.0004,-1.0089;-3.2054,1.2333,-.8298;-2.6013,2.0136,-2.3067;-3.9084,-2.0596,-2.3581;-2.2452,-1.9721,-3.0032;-3.1982,-.4924,-2.8268;-4.1143,-2.0399,.3383;-2.3315,-.4801,3.2451;-3.2878,-1.961,2.9712;-1.5022,-2.0366,3.1133;1.4434,-4.2922,.7346;.7,-3.2184,1.9577;-.0449,-3.3843,.3554;3.4921,-3.1044,-.6676;5.1349,-1.1232,-1.5568;4.0803,.1397,-2.2538;4.9347,.4508,-.7339; 0.3042530 0.2586309 0.1885685 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 487 487 487 488 MxSgAt= 50 MxSgA2= 50. 1 open 1 1 1 -989.416327699513 -989.416327700 1 0.7686 9.783607055295e+02 -6.685920276356e+03 2.520613525987e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572371426 LenY= 1572130836 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. 0.7686 Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15076 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= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.57D-14 1.00D-09 XBig12= 2.75D+02 6.46D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 6.57D-14 1.00D-09 XBig12= 3.11D+01 1.24D+00. 150 vectors produced by pass 2 Test12= 6.57D-14 1.00D-09 XBig12= 8.36D-01 1.71D-01. 150 vectors produced by pass 3 Test12= 6.57D-14 1.00D-09 XBig12= 1.24D-02 1.54D-02. 150 vectors produced by pass 4 Test12= 6.57D-14 1.00D-09 XBig12= 1.68D-04 1.25D-03. 150 vectors produced by pass 5 Test12= 6.57D-14 1.00D-09 XBig12= 1.65D-06 9.94D-05. 150 vectors produced by pass 6 Test12= 6.57D-14 1.00D-09 XBig12= 1.60D-08 7.32D-06. 75 vectors produced by pass 7 Test12= 6.57D-14 1.00D-09 XBig12= 1.51D-10 7.08D-07. 8 vectors produced by pass 8 Test12= 6.57D-14 1.00D-09 XBig12= 1.37D-12 7.42D-08. 3 vectors produced by pass 9 Test12= 6.57D-14 1.00D-09 XBig12= 1.29D-14 8.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 1136 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.45 Bohr**3. 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53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3859 43.9442 50.1009 55.6621 77.2392 105.7798 149.0061 158.3252 162.7937 169.3549 171.5438 173.0392 187.4175 195.1413 198.3677 205.6099 214.3220 219.4155 233.9166 258.5108 264.5824 278.7506 305.3037 307.2506 313.8950 332.4679 357.7672 373.7167 393.7944 417.5992 441.2289 489.6458 503.6475 535.2346 577.7338 603.1827 604.9357 606.7776 621.2986 628.4434 656.5248 664.4529 679.6399 684.1919 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1.526 1.064 29 0.761 1.483 0.986 30 0.781 1.432 0.900 31 0.801 1.380 0.823 32 0.845 1.273 0.685 33 0.859 1.242 0.649 34 0.890 1.172 0.576 35 0.934 1.079 0.490 36 0.962 1.025 0.444 37 0.963 1.021 0.441 38 0.965 1.017 0.438 0.111539e+25 24.047425 55.371242 0.342656e+09 8.534858 19.652236 0.200000e+01 0.301030 0.693147 0.228434e+09 8.358761 19.246759 0.712485e+07 6.852776 15.779099 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9372 -1.3469 1.2076 2.6505 -132.1313 -133.0035 -146.5031 -5.2081 -0.8477 3.1773 5.0813 4.2091 -9.2905 -5.2081 -0.8477 3.1773 -9.4318 -1.4846 12.0429 -6.7299 -23.3670 -20.3416 -15.5573 -4.7140 19.5048 9.9616 -4061.8160 -3287.4028 -1586.2599 -36.5905 -64.1815 -92.1271 70.1066 -4.9060 11.0994 -1220.5849 -937.2905 -813.3588 22.0775 7.8919 12.9969 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -989.4163277 0.768599 0. 0.750203 2.064E-9 7.874E-6 0.4178146 0.4417159 -988.9746118 -988.9736676 -989.0507938 4.5911911,2.0375571,-6.6287482,-3.6133337,-1.2458392,2.7684817 C01 [X(C15H26B3N6)] -0.6912317 -0.6338659 0.4559133 0.9550372 -0.3007966 -0.0585956 -0.1404462 1.0585161 0.0734399 -0.0216159 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AuxInfo=1/0/N:19,15,20,14,24,10,17,22,12,18,16,21,13,23,11,3,2,1,7,6,8,5,9,4/E:(1,3)(2,5)(4,6)(7,8)(10,12)(11,14)(13,15)(17,18)(19,21)(20,23)(22,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4,18.4/rA:50nB4B4BNNNNNNCC3C3C3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s3s6;s3;s1s8;;s4s10;s11;s5s12;s13;;s6s15;s16;s7s17;s18;;s8s20;s21;s9s22;s23;s1;s1;s2;s2;s3;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s17;s19;s19;s19;s20;s20;s20;s22;s24;s24;s24;/rC:2.0258,1.6792,-.1472;-.4269,.1953,-1.5955;.2509,-.5217,1.314;.5098,1.9881,.0473;-.4891,1.5201,-.7482;-1.161,-.8949,-.712;-.9759,-.9571,.6457;1.5133,-.779,.532;2.3266,.1435,-.0316;.8156,3.6994,1.8549;.0138,2.952,.8431;-1.3412,3.1007,.5592;-1.621,2.1767,-.4424;-2.9349,1.8801,-1.082;-2.8357,-1.6677,-2.4018;-2.3284,-1.5241,-1.0076;-2.918,-1.9486,.1769;-2.0544,-1.5729,1.2085;-2.1281,-1.8244,2.6704;1.3007,-3.249,.71;1.9943,-2.0113,.2541;3.1612,-1.8641,-.4816;3.3369,-.486,-.6403;4.4113,.2394,-1.3752;2.6411,2.2747,.718;2.3632,2.0277,-1.2657;.7158,-.0914,-1.8686;-1.0986,.3495,-2.5976;.258,-.1836,2.4653;1.3083,3.0096,2.5543;.1519,4.3636,2.4238;1.5994,4.308,1.3829;-2.0351,3.7949,1.0248;-3.659,2.6627,-.8222;-3.3312,.9146,-.7328;-2.8406,1.8279,-2.175;-3.6893,-2.3582,-2.4162;-2.0564,-2.0549,-3.0732;-3.1645,-.7009,-2.8134;-3.8536,-2.4922,.2799;-2.2087,-.8863,3.2424;-2.9995,-2.4495,2.9047;-1.2145,-2.3325,3.0245;1.9249,-4.1282,.506;1.0865,-3.2045,1.7887;.3395,-3.3744,.1879;3.8071,-2.6532,-.8562;5.2063,-.4606,-1.6623;4.0074,.7093,-2.2845;4.846,1.0395,-.7599; Gaussian 16 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 144 C1[X(C15H26B3N6)] 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 0 0 0 0 0 0 0 0 296.6336999999998 AuxInfo=1/0/N:19,15,20,14,24,10,17,22,12,18,16,21,13,23,11,3,2,1,7,6,8,5,9,4/E:(1,3)(2,5)(4,6)(7,8)(10,12)(11,14)(13,15)(17,18)(19,21)(20,23)(22,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4,18.4/rA:50nB4B4BNNNNNNCC3C3C3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s3s6;s3;s1s8;;s4s10;s11;s5s12;s13;;s6s15;s16;s7s17;s18;;s8s20;s21;s9s22;s23;s1;s1;s2;s2;s3;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s17;s19;s19;s19;s20;s20;s20;s22;s24;s24;s24;/rC:2.0258,1.6792,-.1472;-.4269,.1953,-1.5955;.2509,-.5217,1.314;.5098,1.9881,.0473;-.4891,1.5201,-.7482;-1.161,-.8949,-.712;-.9759,-.9571,.6457;1.5133,-.779,.532;2.3266,.1435,-.0316;.8156,3.6994,1.8549;.0138,2.952,.8431;-1.3412,3.1007,.5592;-1.621,2.1767,-.4424;-2.9349,1.8801,-1.082;-2.8357,-1.6677,-2.4018;-2.3284,-1.5241,-1.0076;-2.918,-1.9486,.1769;-2.0544,-1.5729,1.2085;-2.1281,-1.8244,2.6704;1.3007,-3.249,.71;1.9943,-2.0113,.2541;3.1612,-1.8641,-.4816;3.3369,-.486,-.6403;4.4113,.2394,-1.3752;2.6411,2.2747,.718;2.3632,2.0277,-1.2657;.7158,-.0914,-1.8686;-1.0986,.3495,-2.5976;.258,-.1836,2.4653;1.3083,3.0096,2.5543;.152,4.3636,2.4238;1.5994,4.308,1.3829;-2.0351,3.7949,1.0248;-3.659,2.6627,-.8222;-3.3312,.9146,-.7328;-2.8406,1.8279,-2.175;-3.6893,-2.3582,-2.4162;-2.0564,-2.0549,-3.0732;-3.1645,-.7009,-2.8134;-3.8536,-2.4922,.2799;-2.2087,-.8863,3.2424;-2.9995,-2.4495,2.9047;-1.2145,-2.3325,3.0245;1.9249,-4.1282,.506;1.0865,-3.2045,1.7887;.3395,-3.3744,.1879;3.8071,-2.6532,-.8562;5.2063,-.4606,-1.6623;4.0074,.7093,-2.2845;4.846,1.0395,-.7599; chk=78.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 43 44 45 46 47 48 49 50 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11.0093053 11.0093053 11.0093053 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2.7500000 2.7500000 2.7500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "78.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1254 A 1108 A 1108 1666 1254 87 86 2197.5832044307 50 50 50 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 -0.0534872907 0.000000 3.211754 0.000000 3.182595 3.072290 0.000000 1.559333 2.605825 2.823212 0.000000 2.590638 1.573806 2.994920 1.360039 0.000000 4.135313 1.583727 2.497516 3.417576 2.507018 0.000000 4.072977 2.579265 1.463388 3.352582 2.883891 1.371633 0.000000 2.601212 3.039743 1.507108 2.983051 3.306746 2.951797 2.498223 0.000000 1.569081 3.167085 2.561570 2.590260 3.215108 3.702028 3.546419 1.352808 0.000000 3.091021 5.072324 4.292933 2.507950 3.637080 5.621759 5.133768 4.721550 4.299600 0.000000 2.578496 3.706814 3.513483 1.344760 2.199004 4.312464 4.037336 4.033040 3.741858 1.491757 0.000000 3.722407 3.730947 4.028170 2.219477 2.221182 4.196792 4.075138 4.816711 4.748329 2.586371 1.392424 0.000000 3.692441 2.584866 3.724343 2.194500 1.343829 3.117549 3.379521 4.416985 4.459433 3.678842 2.219564 1.391148 0.000000 5.051968 3.064678 4.653912 3.626640 2.494523 3.314259 3.856475 5.427905 5.639348 5.099152 3.680977 2.592856 1.491006 0.000000 6.318177 3.150122 4.964707 5.527690 4.289867 2.501478 3.640203 5.320845 5.962238 7.762624 6.323851 5.808493 4.482644 3.786683 0.000000 5.473584 2.630142 3.612132 4.637193 3.566161 1.358654 2.209943 4.205245 5.040082 6.735302 5.380221 4.981789 3.809985 3.458693 1.490618 0.000000 6.140567 3.734040 3.656678 5.221467 4.334395 2.233185 2.230322 4.596821 5.650343 6.975360 5.749363 5.303513 4.368464 4.030377 2.595244 1.389510 0.000000 5.390855 3.692913 2.535856 4.539134 3.980631 2.223926 1.363408 3.717037 4.865892 6.037542 4.988553 4.772033 4.119800 4.236146 3.695125 2.233488 1.396883 0.000000 6.121184 5.017126 3.032641 5.326765 5.055623 3.638638 2.485796 4.350411 5.569429 6.312160 5.544486 5.415975 5.094679 5.334303 5.123746 3.695655 2.618598 1.485223 0.000000 5.054406 4.490346 2.984108 5.337741 5.298506 3.691049 3.231063 2.485517 3.620988 7.058780 6.334497 6.878985 6.269189 6.889061 5.412410 4.369820 4.446675 3.783423 4.198764 0.000000 3.712378 3.761958 2.526192 4.271032 4.432032 3.483610 3.175965 1.351755 2.198980 6.046874 5.376214 6.111545 5.576302 6.420658 5.522746 4.529254 4.913272 4.182640 4.782028 1.490178 0.000000 3.735746 4.284491 3.673713 4.706298 4.984894 4.435604 4.382885 2.218220 2.220287 6.474114 5.903876 6.782645 6.260982 7.179303 6.299973 5.525215 6.115395 5.490339 6.157467 2.607567 1.387359 0.000000 2.578755 3.942410 3.652907 3.819188 4.321373 4.517033 4.525065 2.187581 1.336955 5.486411 5.006270 6.015590 5.631156 6.717755 6.526894 5.771262 6.475375 5.802151 6.528309 3.688296 2.220203 1.398305 0.000000 3.044902 4.843402 5.011906 4.505872 5.103641 5.725131 5.876865 3.615566 2.481953 5.944251 5.622830 6.709671 6.404059 7.532847 7.563734 6.976225 7.804754 7.194719 7.961767 5.117822 3.682671 2.604923 1.490112 0.000000 1.217281 4.369101 3.726675 2.252666 3.538023 5.152447 4.851106 3.260605 2.280958 2.579705 2.716039 4.070160 4.418376 5.872561 7.434486 6.488801 7.002337 6.090334 6.584877 5.684008 4.359346 4.340433 3.154452 3.414275 0.000000 1.219152 3.354292 4.197107 2.271690 2.942986 4.611787 4.869539 3.439648 2.252613 3.863654 3.289469 4.266623 4.071137 5.303312 6.478872 5.890073 6.766293 6.212933 7.106579 5.733702 4.331216 4.049400 2.767231 2.721140 2.018173 0.000000 2.795426 1.209339 3.245005 2.835022 2.303035 2.346436 3.151649 2.621355 2.454479 5.314614 4.136213 4.507192 3.555140 4.222913 3.922008 3.472850 4.564768 4.397354 5.629690 4.118415 3.134678 3.323615 2.921369 3.742943 3.999481 2.751047 0.000000 4.187450 1.216217 4.228618 3.502499 2.272001 2.260130 3.498783 4.229685 4.284758 5.891653 4.455221 4.194435 2.873397 2.830510 2.669262 2.747912 4.035967 4.369847 5.791193 5.444849 4.824078 5.246351 4.919622 5.644962 5.355864 4.071216 2.004494 0.000000 3.663315 4.135523 1.199862 3.259796 3.713150 3.551656 2.330594 2.380710 3.258917 3.970090 3.538831 4.120330 4.190055 5.199643 5.954992 4.532847 4.294020 2.975970 2.903073 3.682984 3.353259 4.465057 4.383556 5.672509 3.843927 4.820950 4.358908 5.268521 0.000000 3.095597 5.305837 3.889235 2.822411 4.044229 5.657825 4.959358 4.299414 3.992268 1.098918 2.146394 3.317863 4.272551 5.701052 7.975749 6.816640 6.935177 5.841013 5.932102 6.524648 5.565181 6.033491 5.151688 5.722171 2.385069 4.082760 5.434061 6.277834 3.362697 0.000000 4.162582 5.819304 5.010713 3.379150 4.307892 6.261672 5.722217 5.646065 5.344800 1.097784 2.123718 2.702034 4.017578 5.290179 8.281831 7.251989 7.369960 6.448744 6.599302 7.887180 6.981489 7.502069 6.561303 7.041496 3.670012 4.894675 6.212020 6.549120 4.548650 1.785321 0.000000 3.071419 5.467265 5.014878 2.890156 4.083606 6.251291 5.907409 5.158365 4.457851 1.098872 2.155000 3.283764 4.271444 5.703446 8.348834 7.426663 7.810625 6.925686 7.290998 7.592748 6.431493 6.634039 5.485842 5.662778 2.379390 3.577411 5.541447 6.228418 4.811006 1.772807 1.783717 0.000000 4.726628 4.733878 4.893103 3.270588 3.272391 5.076872 4.883365 5.809865 5.785609 2.970692 2.223018 1.086406 2.223243 2.985687 6.497886 5.701632 5.872435 5.370927 5.855997 7.800174 7.109296 7.829158 7.068025 7.743237 4.926696 5.264483 5.571598 5.086234 4.812666 3.759535 2.657771 3.687989 0.000000 5.808550 4.139094 5.476388 4.311548 3.370273 4.348360 4.738815 6.358554 6.542027 5.316349 4.043046 2.733498 2.129194 1.097342 4.682426 4.397091 4.776057 4.963712 5.888593 7.867248 7.413740 8.192855 7.673894 8.444326 6.497178 6.071761 5.274303 3.880488 5.852453 6.016138 5.286973 5.934588 2.707413 0.000000 5.442885 3.113906 4.368543 4.063771 2.905909 2.825637 3.309213 5.285571 5.753005 5.625673 4.221853 3.226230 2.145226 1.100598 3.114319 2.651123 3.032454 3.403898 4.531159 6.393079 6.155920 7.066536 6.814191 7.798349 6.294710 5.826597 4.322019 2.963276 4.931140 6.059609 5.830283 6.348410 3.614609 1.780828 0.000000 5.274057 2.971002 5.220289 4.023580 2.767613 3.517825 4.380619 5.751524 5.842172 5.754211 4.303515 3.368103 2.147286 1.098385 3.502945 3.586298 4.449628 4.861259 6.109443 7.158789 6.634433 7.247080 6.772727 7.466731 6.214319 5.286397 4.052795 2.323460 5.931239 6.401206 6.044311 6.206656 3.841475 1.787987 1.776198 0.000000 7.356073 4.223436 5.728294 6.526250 5.297639 3.382017 4.324458 6.184955 6.938069 8.673675 7.248117 6.645789 5.360909 4.507024 1.098028 2.128906 2.736229 4.053220 5.347545 5.955451 6.289202 7.135642 7.485092 8.570363 8.447600 7.562629 4.984294 3.751857 6.643723 8.859760 9.130370 9.318918 7.241403 5.267970 3.697728 4.278116 0.000000 6.258508 3.146757 5.188624 5.715625 4.543395 2.778941 4.025220 5.231428 5.770160 8.102295 6.685223 6.347118 5.001711 4.496837 1.099140 2.149972 3.364000 4.308719 5.748652 5.196930 5.242129 5.828895 6.121042 7.069463 7.428653 6.282319 3.604313 2.631492 6.287449 8.284819 8.734428 8.585316 7.142436 5.467290 3.990021 4.061778 1.786100 0.000000 6.301782 3.127404 5.360316 5.377224 4.044174 2.909904 4.101333 5.751493 6.213176 7.549683 6.067579 5.399167 4.035405 3.116492 1.100989 2.153588 3.249519 4.262479 5.692880 6.232591 6.143230 6.841425 6.858269 7.768171 7.418213 6.355785 4.039852 2.327568 6.312317 7.911093 8.004739 8.086551 6.018285 3.939973 2.639398 2.628178 1.783253 1.768833 0.000000 7.221481 4.741498 4.668996 6.258292 5.336233 3.284020 3.281933 5.639356 6.725984 7.913214 6.701788 6.137648 5.225413 4.670797 2.984490 2.218316 1.086947 2.223677 3.022894 5.227255 5.867614 7.083917 7.521577 8.860486 8.068252 7.840066 5.590920 4.893362 5.197164 7.879571 8.224528 8.786050 6.587069 5.275007 3.592318 5.071133 2.704400 3.829344 3.640361 0.000000 6.000142 5.267798 3.146652 5.085356 4.967163 4.090753 2.875303 4.605573 5.687597 5.665741 5.042723 4.883428 4.827523 5.184610 5.732383 4.299181 3.320925 2.152141 1.101636 4.930626 5.278309 6.607612 6.781537 8.149415 6.315507 7.050968 5.941888 6.071632 2.679998 5.293467 5.814150 6.703763 5.182748 5.587383 4.506125 6.092145 6.031429 6.424526 6.133540 3.749778 0.000000 7.184219 5.819362 4.100232 6.338117 5.950090 4.344743 3.380073 5.365237 6.611573 7.312052 6.519706 6.249440 5.874097 5.885866 5.366300 4.075856 2.774640 2.130438 1.097656 4.893612 5.670550 7.054375 7.521433 8.970303 7.675688 8.136056 6.492121 6.459343 3.992279 6.962827 7.522017 8.314401 6.592101 6.360732 4.965744 6.642679 5.366244 6.064655 5.981804 2.760643 1.784036 0.000000 6.054100 5.324891 2.890012 5.523058 5.440793 4.003815 2.758104 4.008345 5.292418 6.470957 5.847510 5.967670 5.702434 6.129366 5.702212 4.260483 3.340413 2.140148 1.103789 3.538752 4.251372 5.626618 6.128231 7.590802 6.435217 7.086349 5.717534 6.230138 2.664303 5.926491 6.860438 7.396560 6.497445 6.761974 5.398288 6.854797 5.977206 6.161746 6.367573 3.810952 1.768482 1.792846 0.000000 5.844857 5.351641 4.057335 6.294592 6.269293 4.632554 4.299997 3.374528 4.324135 8.020097 7.341330 7.932646 7.295548 7.889177 6.096972 5.211732 5.320979 4.780965 5.139971 1.097395 2.132940 2.762266 4.071070 5.366250 6.446351 6.420744 4.836951 6.230894 4.709229 7.451440 8.884351 8.487905 8.872776 8.891543 7.388550 8.085331 6.572038 5.741003 6.976141 6.009821 5.923204 5.728983 4.407135 0.000000 5.336637 5.030122 2.849710 5.507063 5.589324 4.079109 3.257424 2.764879 4.007553 6.909516 6.320366 6.867341 6.423864 7.089842 5.941943 4.722753 4.495755 3.586641 3.607787 1.100676 2.145384 3.354905 4.284218 5.737949 5.795229 6.191494 4.817088 6.053578 3.204610 6.264959 7.651930 7.540882 7.701885 7.984986 6.545315 7.513872 6.419255 5.902312 6.746769 5.214268 4.283182 4.302429 2.753542 1.789291 0.000000 5.338013 4.063319 3.068203 5.367015 5.051633 3.034636 2.789791 2.869243 4.046323 7.283173 6.368560 6.699917 5.920767 6.320114 4.438612 3.459739 3.555865 3.165032 3.828109 1.101071 2.144916 3.269816 4.244216 5.664107 6.122995 5.949020 3.892103 4.867709 3.920952 6.877035 8.056704 7.876201 7.598515 7.311209 5.719838 6.539092 4.903588 4.256214 5.332259 4.285791 4.691851 4.402834 3.398000 1.784103 1.774743 0.000000 4.737656 5.156332 4.679711 5.764580 5.990498 5.272110 5.292457 3.271297 3.270115 7.526980 6.978182 7.849580 7.277661 8.127534 6.891144 6.240346 6.840412 6.307708 6.953516 3.014975 2.220639 1.086368 2.228150 3.000234 5.303037 4.915632 4.140548 6.009609 5.452264 7.067047 8.564693 7.638462 8.902147 9.165277 7.981225 8.124737 7.662742 6.297087 7.499691 7.746137 7.490703 7.779186 6.354441 2.752091 3.834208 3.692557 0.000000 4.121848 5.671627 5.780747 5.565578 6.098868 6.452453 6.617604 4.307407 3.363981 6.996753 6.699553 7.777347 7.419946 8.490814 8.165634 7.637411 8.461674 7.886373 8.627005 5.353098 4.048936 2.746938 2.130623 1.097484 4.441590 3.798954 4.510363 6.425179 6.449675 6.709408 8.094121 6.709866 8.818604 9.436781 8.697307 8.381615 9.126924 7.568220 8.452920 9.485746 8.900470 9.599301 8.166698 5.377698 6.034058 5.966460 2.722979 0.000000 3.071787 4.516891 5.345639 4.393889 4.820440 5.635550 6.016395 4.045747 2.867189 6.021950 5.546215 6.512568 6.101345 7.142312 7.245178 6.838192 7.815633 7.358985 8.283477 5.653413 4.230711 3.254024 2.140454 1.100363 3.651365 2.340904 3.413085 5.128291 6.116846 5.999254 7.098364 5.674447 7.548880 8.045355 7.503689 6.939609 8.286551 6.710606 7.328324 8.866833 8.469519 9.273746 8.044000 5.960280 6.359254 6.020213 3.658741 1.786914 0.000000 2.956057 5.405075 5.277609 4.511569 5.356762 6.311031 6.313279 4.010319 2.771384 5.491504 5.438479 6.653582 6.573955 7.832791 8.308687 7.622688 8.371750 7.636388 8.282986 5.755072 4.297475 3.368503 2.149169 1.098984 2.927707 2.719682 4.423482 6.260375 5.739998 5.232660 6.574151 5.080856 7.624152 8.658702 8.178219 7.855417 9.334896 7.910098 8.450675 9.446534 8.336440 9.335636 7.900720 6.069656 6.216140 6.378861 3.837284 1.787316 1.771099 0.000000 C15H26B3N6(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 0 0 0 0 0 0 0 0 296.6336999999998 AuxInfo=1/0/N:19,15,20,14,24,10,17,22,12,18,16,21,13,23,11,3,2,1,7,6,8,5,9,4/E:(1,3)(2,5)(4,6)(7,8)(10,12)(11,14)(13,15)(17,18)(19,21)(20,23)(22,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4,18.4/rA:50nB4B4BNNNNNNCC3C3C3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s3s6;s3;s1s8;;s4s10;s11;s5s12;s13;;s6s15;s16;s7s17;s18;;s8s20;s21;s9s22;s23;s1;s1;s2;s2;s3;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s17;s19;s19;s19;s20;s20;s20;s22;s24;s24;s24;/rC:2.1971,1.4285,-.1975;-.3906,.1548,-1.6108;.1732,-.4867,1.3404;.723,1.9126,-.0422;-.3136,1.519,-.8297;-1.2506,-.8019,-.6871;-1.0876,-.8165,.6747;1.4071,-.9209,.5918;2.3238,-.1233,-.0029;1.1988,3.6677,1.6851;.3293,2.964,.6981;-.9978,3.2474,.386;-1.3685,2.3113,-.574;-2.7005,2.1305,-1.219;-2.9834,-1.4679,-2.3637;-2.4776,-1.312,-.9703;-3.123,-1.6089,.2239;-2.2336,-1.2802,1.2496;-2.3499,-1.4487,2.7207;.919,-3.3402,.8859;1.7507,-2.2112,.3815;2.9343,-2.231,-.3419;3.2639,-.8904,-.5645;4.4199,-.326,-1.3165;2.8659,1.9947,.6474;2.5827,1.6813,-1.3261;.7158,-.2699,-1.8515;-1.0306,.3323,-2.6296;.206,-.0945,2.4739;1.6044,2.9633,2.4247;.6074,4.4288,2.2105;2.0503,4.1614,1.1965;-1.6149,4.0366,.8065;-3.3356,3.0004,-1.0089;-3.2054,1.2333,-.8298;-2.6013,2.0136,-2.3067;-3.9084,-2.0596,-2.3581;-2.2452,-1.9721,-3.0032;-3.1982,-.4924,-2.8268;-4.1143,-2.0399,.3383;-2.3315,-.4801,3.2451;-3.2878,-1.961,2.9712;-1.5022,-2.0366,3.1133;1.4434,-4.2922,.7346;.7,-3.2184,1.9577;-.0449,-3.3843,.3554;3.4921,-3.1044,-.6676;5.1349,-1.1232,-1.5568;4.0803,.1397,-2.2538;4.9347,.4508,-.7339; 0.3042530 0.2586309 0.1885685 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1245 1244 1244 1245 1245 MxSgAt= 50 MxSgA2= 50. 1 open 1 1 1 -989.959120724080 -990.207964447896 -0.248843723817 -990.465022590965 -0.257058143069 -990.465331158566 -0.000308567600 -990.465468429968 -0.000137271402 -990.465503975308 -0.000035545341 -990.465505042917 -0.000001067609 -990.465505242852 -0.000000199936 -990.465505282737 -0.000000039884 -990.465505294477 -0.000000011741 -990.465505297489 -0.000000003012 -990.465505298358 -0.000000000868 -990.465505298731 -0.000000000374 -990.465505298933 -0.000000000202 -990.465505298964 -0.000000000030 -990.465505299 15 0.7688 9.848623173922e+02 -6.694607067380e+03 2.521749527549e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569692002 LenY= 1568118232 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. 0.7688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 B B B N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00070 0.00089 0.01983 0.01277 0.00036 0.01011 -0.05361 -0.03788 0.02794 -0.00011 0.00110 -0.00038 0.00023 0.00022 -0.00533 0.00804 -0.01351 0.02459 -0.00354 0.00795 0.02306 -0.00077 0.00004 0.00048 0.00034 -0.00016 0.00090 -0.00007 -0.01143 0.00020 0.00001 0.00018 0.00000 -0.00001 0.00008 0.00011 0.00054 0.00278 0.00493 0.00053 0.00519 0.00062 0.00289 0.00085 -0.00006 0.00063 0.00033 0.00015 0.00042 0.00018 1.00466 1.27923 28.44917 4.12566 0.11548 3.26655 -17.32107 -12.23865 9.02831 -0.12255 1.23235 -0.42207 0.25843 0.24513 -5.99591 9.04230 -15.18592 27.63884 -3.97668 8.93512 25.91849 -0.86176 0.04084 0.54255 1.52657 -0.73702 4.02923 -0.29892 -51.11074 0.88286 0.04291 0.81376 0.01728 -0.03002 0.34115 0.49394 2.39214 12.41247 22.04976 2.38656 23.21530 2.76616 12.90349 3.78660 -0.27531 2.82929 1.47313 0.65192 1.87043 0.79324 0.35849 0.45646 10.15137 1.47214 0.04121 1.16559 -6.18059 -4.36705 3.22153 -0.04373 0.43973 -0.15061 0.09221 0.08747 -2.13949 3.22652 -5.41871 9.86222 -1.41898 3.18827 9.24836 -0.30750 0.01457 0.19360 0.54472 -0.26299 1.43773 -0.10666 -18.23758 0.31503 0.01531 0.29037 0.00617 -0.01071 0.12173 0.17625 0.85358 4.42908 7.86790 0.85158 8.28380 0.98704 4.60429 1.35115 -0.09824 1.00956 0.52565 0.23262 0.66742 0.28305 0.33512 0.42670 9.48962 1.37617 0.03852 1.08960 -5.77769 -4.08237 3.01152 -0.04088 0.41107 -0.14079 0.08620 0.08177 -2.00002 3.01619 -5.06548 9.21932 -1.32648 2.98043 8.64548 -0.28745 0.01362 0.18098 0.50921 -0.24584 1.34401 -0.09971 -17.04871 0.29449 0.01431 0.27144 0.00576 -0.01001 0.11380 0.16476 0.79793 4.14035 7.35501 0.79607 7.74379 0.92269 4.30414 1.26307 -0.09183 0.94375 0.49138 0.21746 0.62391 0.26460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 0.001891 -0.001559 -0.203982 -0.003940 -0.008090 -0.051665 0.081275 0.001400 0.046307 -0.001118 -0.010434 -0.000480 -0.002819 -0.000839 -0.001902 -0.068374 0.013457 -0.033773 0.003926 -0.004274 -0.016865 -0.000114 0.005795 0.001565 0.001783 0.000183 -0.001205 -0.001360 -0.035617 -0.000921 -0.001050 -0.000334 -0.000617 -0.000078 -0.000513 -0.000755 0.000466 -0.001708 -0.001203 0.000802 -0.000059 0.000532 0.000752 -0.001225 -0.004414 -0.002127 0.000518 0.000987 0.000406 0.001300 -0.000015 -0.003677 0.328862 0.008904 -0.004549 0.071306 -0.191700 0.014110 -0.012711 0.002548 0.005937 0.002679 0.002392 0.001635 -0.001199 0.167852 -0.039425 0.181383 -0.005237 0.003818 -0.004604 -0.000478 -0.009348 -0.001185 0.000334 -0.000220 -0.002944 -0.001272 0.009168 0.001999 0.001719 0.001364 0.001747 0.000761 0.002332 0.000563 -0.001654 -0.001924 -0.001689 -0.002636 -0.003023 -0.001989 -0.003971 0.002933 0.007986 0.003950 0.000192 -0.000691 -0.000749 -0.000619 -0.001876 0.005236 -0.124880 -0.004964 0.012639 -0.019642 0.110425 -0.015510 -0.033596 -0.001430 0.004497 -0.002198 0.000427 -0.000796 0.003101 -0.099478 0.025968 -0.147610 0.001310 0.000457 0.021469 0.000592 0.003553 -0.000380 -0.002116 0.000037 0.004149 0.002632 0.026449 -0.001079 -0.000669 -0.001030 -0.001131 -0.000683 -0.001818 0.000192 0.001188 0.003631 0.002893 0.001834 0.003083 0.001457 0.003219 -0.001708 -0.003572 -0.001824 -0.000710 -0.000296 0.000343 -0.000681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 0.002858 0.001540 0.015666 0.005689 -0.000225 -0.048730 0.090447 0.010120 0.029179 0.001346 0.007278 -0.001644 0.001034 -0.000605 0.000189 -0.096176 0.025193 -0.195680 0.000724 -0.003104 -0.003212 -0.000887 -0.005245 0.000625 0.002778 0.001201 0.000442 0.000754 0.002343 0.001980 0.000410 0.001263 -0.000932 -0.001045 -0.001701 -0.000488 0.001009 0.000471 -0.000532 0.001802 -0.000860 0.001512 0.003616 -0.001828 -0.004454 -0.000351 -0.001301 -0.000127 0.000296 0.000577 -0.003487 -0.000455 -0.007037 -0.003138 0.001138 -0.033107 0.004202 -0.017569 -0.013873 0.000234 -0.008053 0.000639 -0.001037 0.000852 0.002260 0.000240 0.006210 -0.016573 -0.003462 -0.001887 0.000751 -0.008924 0.011550 -0.001623 -0.000490 -0.001728 -0.001655 0.000020 0.001751 0.000962 0.000121 0.000207 0.000052 0.000596 0.001442 0.000942 0.003203 0.000566 0.002313 0.000021 -0.003705 -0.003864 -0.003438 -0.000374 -0.000726 0.000861 -0.001295 -0.000951 -0.001243 -0.000800 -0.001923 -0.001265 -0.200974 -0.007354 -0.007631 0.090370 -0.010204 0.006011 -0.003059 0.000770 -0.015672 -0.000056 -0.006509 -0.001915 -0.000004 0.005192 -0.010034 0.030602 0.001044 0.005766 0.025391 -0.001792 -0.004026 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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) GINC-NODO02 CECILIA 2024-09-21T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-990.4655053 S2=0.768821 S2-1=0. 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