Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 20-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 105 106 441 (5D, 7F) def2SVP 120 120 C1[X(C15H19BCl3IN3)] C1[X(C15H19BCl3IN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 466.25506999999993 0 2 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,42,41,40,39,11,10,12;27,31,35,26/E:(4,5)(7,8)(14,15);(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,17.2;4.3/rA:42nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3CHHHCHHHCHHHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s27;s27;s26;s31;s31;s31;s26;s35;s35;s35;s23;s17;s16;s20;/rC:-.669,-.2276,.159;-1.7,.6806,-1.5691;-2.9685,.762,-2.3473;-3.771,-.4368,-1.7717;-3.1436,-.7884,-.3999;-3.4636,1.725,-2.1453;-2.7956,.6924,-3.4303;-3.6751,-1.3022,-2.4451;-3.0186,-1.8685,-.23;-1.8363,-.1584,-.5008;-.5044,1.1756,-1.6322;.1185,.6047,-.5535;-4.8403,-.2065,-1.6769;-3.687,-.3615,.4548;1.5118,.7871,-.3632;2.4156,-.0333,-1.0518;2.0082,1.7611,.5069;3.7881,.1157,-.8802;3.3769,1.9251,.694;4.2515,1.0954,-.0055;4.483,-.5312,-1.4156;3.7505,2.6827,1.3817;-.2984,-1.0697,1.4579;.8339,-.8278,1.8214;-1.1617,-.8909,2.2973;-3.7611,2.4792,.6495;-2.8049,3.502,.1217;-3.0695,4.5193,.4818;-1.7805,3.3012,.4683;-2.8001,3.5554,-.9814;-5.1637,2.4746,.1287;-5.2073,2.6315,-.9625;-5.6941,1.5379,.3637;-5.7617,3.2955,.5784;-3.4929,1.9096,2.0049;-3.7129,2.6534,2.7999;-4.1156,1.0283,2.2234;-2.4366,1.6187,2.1272;-.4091,-3.2643,.8165;.9088,2.775,1.3775;1.8149,-1.2553,-2.1103;5.9597,1.2869,.2196; /usr/local/CompChem/Gaussian/g16/g16 Output=4tay_tBuI_add2.log chk=4tay_tBuI_add2.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 35 35 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 3 3 3 -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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 11 12 14 15 15 16 16 17 17 18 18 19 19 20 23 23 23 26 26 26 27 27 27 31 31 31 35 35 35 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 30 32 12 15 37 16 17 18 41 19 40 20 21 20 22 42 24 25 39 27 31 35 28 29 30 32 33 34 36 37 38 1.3427 1.3493 1.5917 1.4904 1.3652 1.2955 1.5532 1.1015 1.0989 1.5489 1.1007 1.0979 1.1006 1.4547 1.0991 2.2682 2.2938 1.3702 1.4181 2.2898 1.4015 1.3972 1.3912 1.7246 1.3911 1.7306 1.3927 1.09 1.3938 1.0893 1.7335 1.2136 1.2173 2.2891 1.4964 1.4962 1.4944 1.1111 1.0999 1.1044 1.1032 1.1018 1.1108 1.1107 1.1011 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 3 3 30 1 1 2 2 1 1 11 5 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 24 24 25 27 27 31 26 26 26 28 28 29 6 26 26 26 32 32 33 6 26 26 26 36 36 37 14 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 10 10 10 11 12 12 12 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 26 26 26 27 27 27 27 27 27 30 31 31 31 31 31 31 32 35 35 35 35 35 35 37 12 23 23 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 30 32 32 2 5 5 12 11 15 15 37 16 17 17 18 41 41 19 40 40 20 21 21 20 22 22 19 42 42 24 25 39 25 39 39 31 35 35 28 29 30 29 30 30 27 32 33 34 33 34 34 31 36 37 38 37 38 38 35 102.4813 129.0971 128.4211 110.9273 137.6586 111.411 101.7775 109.5466 112.1608 112.0014 113.4247 107.8678 107.1008 109.5794 111.9181 109.1541 111.4464 107.6168 113.9218 101.7909 113.5994 109.4918 108.4965 109.2717 131.9237 141.4218 68.8301 109.2316 136.4652 114.2125 102.8283 114.0418 125.5845 119.9187 158.2648 119.4997 121.4864 119.0115 120.8567 119.4546 119.6844 121.0291 119.7378 119.2315 118.7569 120.3193 120.9212 118.6684 120.2882 121.0411 121.6771 119.1516 119.1713 110.8615 108.6564 105.5063 115.2071 108.6717 107.443 118.5784 117.7575 118.8686 111.0546 111.0536 112.8379 106.6685 106.2888 108.6356 118.1785 112.3901 112.3059 111.192 108.2343 105.9057 106.4291 115.0716 111.0043 112.556 111.9113 106.3742 106.6802 107.9786 103.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 23 23 10 10 23 23 10 10 10 12 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 2 2 4 4 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 4 9 10 3 32 3 30 2 2 1 1 11 11 5 12 12 17 17 12 12 16 16 15 15 41 41 15 15 40 40 16 16 21 21 17 17 22 22 31 31 31 35 35 35 27 27 27 35 35 35 27 27 27 31 31 31 26 28 29 26 33 34 26 36 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 11 11 12 12 12 12 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 31 31 31 35 35 35 10 10 10 10 12 12 12 12 23 23 23 23 23 23 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 14 14 14 30 30 32 32 12 12 15 15 15 15 37 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 30 30 30 32 32 32 37 37 37 2 5 2 5 11 15 11 15 24 25 39 24 25 39 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 30 32 30 32 30 32 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 37 37 37 27 27 31 31 1 15 16 17 16 17 35 18 41 18 41 19 40 19 40 20 21 20 21 20 22 20 22 19 42 19 42 18 42 18 42 28 29 30 28 29 30 32 33 34 32 33 34 36 37 38 36 37 38 6 6 6 6 6 6 14 14 14 0.7674 176.949 -179.4777 -3.2962 -0.6207 -172.8239 179.6221 7.4189 -176.0922 -48.5232 66.4382 3.6023 131.1713 -113.8673 -13.5877 105.1052 -135.1486 165.6882 -75.6189 44.1272 178.763 1.6459 -0.7131 -177.8302 -178.9749 0.2986 19.9341 -98.3459 142.3553 -96.9932 144.7268 25.428 140.6154 22.3354 -96.9634 6.7617 -103.5674 118.9135 8.5843 -115.583 134.0878 -136.7937 -19.0514 98.2794 -18.2374 99.5049 -143.1643 100.4916 -141.7662 -24.4353 -164.888 11.1587 -44.0041 132.0425 74.6989 -109.2545 -106.8985 125.313 5.9923 -74.7347 66.4318 58.8706 -72.6962 0.2138 172.9007 89.0465 -90.3778 -82.7355 97.8402 22.3239 -179.6151 -0.368 -0.1764 179.0706 179.5122 -0.0284 0.0851 -179.4555 0.2026 179.6262 -179.0427 0.3809 -0.0234 -179.4831 179.5195 0.0598 -0.1401 179.822 -179.5601 0.402 0.0513 -179.9108 179.5068 -0.4553 70.0583 -171.4179 -49.1659 -85.1673 33.3565 155.6084 42.0365 164.3668 -76.4938 -163.0159 -40.6857 78.4538 72.7083 -168.1833 -46.3587 -82.4438 36.6646 158.4892 -24.2369 -146.1869 99.3628 34.1175 -90.488 155.7138 54.4827 176.2572 -69.5462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 465 A 441 A 786 465 2752.9156676014 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 28 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00070 0.00112 0.00235 0.00318 0.00628 0.00819 0.00949 0.01020 0.01220 0.01311 0.01517 0.01652 0.01704 0.01874 0.01913 0.02130 0.02158 0.02177 0.02189 0.02196 0.02199 0.02237 0.02357 0.02438 0.02676 0.02985 0.03389 0.03726 0.04315 0.04486 0.04771 0.04889 0.05014 0.05336 0.05544 0.05765 0.06130 0.06279 0.06407 0.06756 0.06951 0.07279 0.07373 0.07406 0.08242 0.08590 0.09188 0.09375 0.10888 0.11557 0.11682 0.11712 0.11814 0.12520 0.12861 0.13608 0.15022 0.15945 0.15997 0.16006 0.16089 0.17798 0.19612 0.20280 0.21839 0.22205 0.23414 0.23474 0.23518 0.23709 0.24520 0.24774 0.25001 0.25009 0.25056 0.25180 0.25280 0.25867 0.25916 0.26935 0.27389 0.29702 0.29949 0.30935 0.31744 0.32138 0.32229 0.32330 0.32461 0.32511 0.32530 0.32718 0.32853 0.33082 0.33302 0.33438 0.33503 0.33663 0.33687 0.33738 0.33917 0.34141 0.34218 0.34846 0.34900 0.35965 0.39193 0.42389 0.42616 0.42822 0.45353 0.46305 0.46876 0.47183 0.48660 0.49622 0.52511 0.55600 0.66244 -5.65046572e-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 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 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 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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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 11 12 14 15 15 16 16 17 17 18 18 19 19 20 23 23 23 26 26 26 27 27 27 31 31 31 35 35 35 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 30 32 12 15 37 16 17 18 41 19 40 20 21 20 22 42 24 25 39 27 31 35 28 29 30 32 33 34 36 37 38 1.341 1.3488 1.5942 1.4903 1.363 1.2952 1.5524 1.0996 1.0974 1.5482 1.0992 1.097 1.0985 1.4523 1.0981 2.3404 2.3876 1.37 1.4167 2.2978 1.4002 1.398 1.3914 1.7258 1.3906 1.7302 1.3921 1.0892 1.3927 1.0891 1.7333 1.213 1.2166 2.2933 1.4947 1.4949 1.4944 1.1099 1.1014 1.1019 1.1028 1.1026 1.11 1.1098 1.1014 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 3 3 30 1 1 2 2 1 1 11 5 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 24 24 25 27 27 31 26 26 26 28 28 29 6 26 26 26 32 32 33 6 26 26 26 36 36 37 14 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 10 10 10 11 12 12 12 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 26 26 26 27 27 27 27 27 27 30 31 31 31 31 31 31 32 35 35 35 35 35 35 37 12 23 23 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 30 32 32 2 5 5 12 11 15 15 37 16 17 17 18 41 41 19 40 40 20 21 21 20 22 22 19 42 42 24 25 39 25 39 39 31 35 35 28 29 30 29 30 30 27 32 33 34 33 34 34 31 36 37 38 37 38 38 35 102.4455 128.3562 129.195 110.8271 137.8016 111.3712 101.9224 109.5345 112.1046 112.1292 113.2297 107.8672 107.0896 109.5802 111.9344 109.2953 111.404 107.5185 113.8677 101.8481 113.1573 109.532 108.9117 109.2354 139.8017 136.3944 63.2994 109.355 136.2133 114.3919 102.8177 114.0059 125.7227 119.9869 145.7705 119.8438 121.2465 118.9058 120.8891 119.6903 119.4205 121.0585 119.9804 118.9601 118.8332 120.2153 120.9495 118.744 120.3433 120.9123 121.5688 119.2709 119.1602 111.3893 109.3243 103.6871 115.2909 108.7392 107.7021 118.9314 117.875 118.8423 111.2637 111.8456 112.342 106.4466 106.4027 108.207 110.6037 112.1432 112.0291 111.6036 108.3337 106.175 106.1975 113.7134 111.2335 112.5203 112.0416 106.3756 106.3028 108.0017 107.9347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 23 23 10 10 23 23 10 10 10 12 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 2 2 4 4 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 4 9 10 3 32 3 30 2 2 1 1 11 11 5 12 12 17 17 12 12 16 16 15 15 41 41 15 15 40 40 16 16 21 21 17 17 22 22 31 31 31 35 35 35 27 27 27 35 35 35 27 27 27 31 31 31 26 28 29 26 33 34 26 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 11 11 12 12 12 12 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 31 31 31 35 35 10 10 10 10 12 12 12 12 23 23 23 23 23 23 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 14 14 14 30 30 32 32 12 12 15 15 15 15 37 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 30 30 30 32 32 32 37 37 2 5 2 5 11 15 11 15 24 25 39 24 25 39 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 30 32 30 32 30 32 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 37 37 37 27 27 31 31 1 15 16 17 16 17 35 18 41 18 41 19 40 19 40 20 21 20 21 20 22 20 22 19 42 19 42 18 42 18 42 28 29 30 28 29 30 32 33 34 32 33 34 36 37 38 36 37 38 6 6 6 6 6 6 14 14 0.646 178.1226 -178.7352 -1.2586 -0.6988 -174.5294 178.675 4.8445 -172.2534 -43.6769 70.971 8.5263 137.1028 -108.2493 -13.0344 105.8752 -134.4236 166.849 -74.2414 45.4598 179.4995 1.4166 -0.4163 -178.4993 -179.904 -0.0211 19.2517 -99.1906 141.6227 -97.7993 143.7584 24.5717 139.8588 21.4165 -97.7702 6.2691 -97.209 118.6594 15.1813 -115.9993 140.5226 -136.2735 -18.4739 98.6458 -17.6463 100.1533 -142.727 101.0251 -141.1752 -24.0556 -166.4438 10.942 -45.5733 131.8125 73.6371 -108.9771 -119.4893 112.7956 -6.7985 -50.2544 81.0901 59.492 -75.8738 0.4642 174.6828 94.3379 -84.9341 -79.1538 101.5742 43.6349 -179.4704 0.3704 -0.1814 179.6594 179.2641 -0.3804 -0.0145 -179.6591 0.2742 179.7658 -179.5671 -0.0754 0.1107 -179.6669 179.7588 -0.0188 -0.1758 179.8349 -179.6636 0.3471 -0.0145 179.9748 179.7618 -0.2489 83.8575 -157.2402 -35.3219 -72.4756 46.4267 168.345 40.9366 163.0094 -78.0513 -162.9604 -40.8876 78.0517 72.7892 -167.9662 -46.0411 -83.5654 35.6792 157.6043 -43.3864 -165.3723 80.5791 33.1677 -90.9881 155.3028 46.5503 168.5886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0436157196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466.25506999999993 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,42,41,40,39,11,10,12;27,31,35,26/E:(4,5)(7,8)(14,15);(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,17.2;4.3/rA:42nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3CHHHCHHHCHHHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s27;s27;s26;s31;s31;s31;s26;s35;s35;s35;s23;s17;s16;s20;/rC:-.669,-.2276,.159;-1.7,.6806,-1.5691;-2.9685,.762,-2.3473;-3.771,-.4368,-1.7717;-3.1436,-.7884,-.3999;-3.4636,1.7251,-2.1453;-2.7956,.6924,-3.4303;-3.6751,-1.3022,-2.4451;-3.0186,-1.8685,-.23;-1.8363,-.1584,-.5008;-.5044,1.1756,-1.6322;.1185,.6047,-.5535;-4.8403,-.2065,-1.6769;-3.687,-.3615,.4548;1.5118,.7871,-.3632;2.4156,-.0333,-1.0518;2.0082,1.7611,.5069;3.7881,.1157,-.8802;3.3769,1.9251,.694;4.2515,1.0954,-.0055;4.483,-.5312,-1.4156;3.7505,2.6828,1.3817;-.2984,-1.0697,1.4579;.8339,-.8278,1.8214;-1.1617,-.8909,2.2973;-3.7611,2.4792,.6495;-2.8049,3.502,.1217;-3.0695,4.5192,.4818;-1.7805,3.3012,.4683;-2.8001,3.5554,-.9814;-5.1637,2.4746,.1287;-5.2073,2.6316,-.9625;-5.6941,1.5379,.3637;-5.7617,3.2955,.5784;-3.4929,1.9096,2.0049;-3.7129,2.6534,2.7999;-4.1156,1.0283,2.2234;-2.4366,1.6187,2.1272;-.4091,-3.2643,.8165;.9088,2.7751,1.3775;1.8149,-1.2553,-2.1103;5.9597,1.2869,.2196; 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0.000000 3.784059 4.282819 4.665375 4.303110 3.264660 4.480803 5.762222 5.261442 3.878181 3.480839 4.950813 4.640012 4.316745 2.297792 5.676790 6.915667 5.775587 8.022114 7.052867 8.062817 8.980603 7.395757 3.949690 4.707877 3.089123 2.169592 3.499914 3.970805 3.754643 4.309116 2.746113 3.724092 2.480913 3.235707 1.101446 1.770335 0.000000 2.914341 3.658061 4.499034 4.650226 3.626588 4.351739 5.521678 5.590243 4.327203 3.078669 3.871228 3.396814 4.991378 3.084757 4.199962 5.538854 4.091189 6.534873 5.351110 6.436958 7.553098 5.661473 3.273607 3.698254 2.840294 2.163669 2.776595 3.248296 2.536398 3.758116 3.484191 4.265296 3.692899 4.035801 1.101382 1.769441 1.782145 0.000000 3.087208 4.739049 5.699110 5.124331 3.936857 6.549638 6.215972 5.035796 3.218549 3.654813 4.985767 4.056043 5.984308 4.482908 4.541169 4.625487 5.457880 5.588419 6.298124 6.338271 5.997547 7.140019 2.293273 2.918495 2.904449 6.598296 7.260001 8.172177 6.727274 7.713889 7.354725 7.720849 6.935768 8.320865 6.021802 6.927157 5.635387 5.388216 0.000000 3.527856 4.462544 5.742217 6.440309 5.588672 5.713328 6.451898 7.198108 6.189331 4.376350 3.742337 3.011239 7.085682 5.510839 2.713945 4.007849 1.730242 4.520629 2.694013 3.984863 5.609761 2.837260 3.919057 3.483503 4.264781 4.404403 3.935931 4.166623 2.969266 4.752297 5.898747 6.395297 6.376104 6.411395 3.898141 4.131022 4.694548 2.917220 6.064527 0.000000 3.615716 4.058280 5.210430 5.745593 5.380760 6.046929 5.164297 5.626228 5.380508 4.218137 3.343428 2.972354 6.836414 6.240524 2.707906 1.725802 4.000526 2.696961 4.518242 3.985571 2.843388 5.607272 4.305115 4.283021 5.473935 7.099892 6.894910 7.800353 6.034152 6.998330 8.121181 8.095037 8.234104 9.131587 7.130337 8.041670 7.378285 6.304466 4.224354 5.414284 0.000000 6.800870 7.894013 9.314297 10.101683 9.359750 9.705048 9.536520 10.389078 9.550362 7.963395 6.728111 5.931577 11.067998 9.761555 4.514990 3.991207 3.989155 2.702217 2.701142 1.733292 2.858780 2.856053 6.820156 5.817774 7.795897 9.487909 8.879537 9.228238 7.780782 9.347149 10.925333 11.200259 11.307824 11.611219 9.078257 9.451820 9.656457 8.004593 7.757807 5.385046 5.389844 0.000000 C15H19BCl3IN3(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 0 466.25506999999993 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,42,41,40,39,11,10,12;27,31,35,26/E:(4,5)(7,8)(14,15);(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,17.2;4.3/rA:42nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3CHHHCHHHCHHHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s27;s27;s26;s31;s31;s31;s26;s35;s35;s35;s23;s17;s16;s20;/rC:-.736,.2381,-.1897;-1.7742,-.6069,1.564;-3.0574,-.6845,2.3179;-3.8822,.4575,1.6656;-3.2258,.7691,.2985;-3.5178,-1.6705,2.1596;-2.911,-.5507,3.3972;-3.8389,1.3528,2.3018;-3.125,1.8426,.0882;-1.9081,.18,.4592;-.5712,-1.0757,1.6667;.0557,-.5471,.5692;-4.9386,.1854,1.5498;-3.7369,.2875,-.5457;1.4465,-.7436,.3851;2.3615,.0409,1.0978;1.9313,-1.701,-.5109;3.7321,-.1262,.9256;3.2973,-1.8802,-.6998;4.1834,-1.0867,.0246;4.434,.4927,1.4829;3.6621,-2.6258,-1.4048;-.378,1.0488,-1.5149;.729,.7652,-1.9215;-1.278,.9171,-2.3229;-3.5056,-2.5666,-.6196;-2.6882,-3.5791,.1161;-2.739,-4.5723,-.3766;-1.623,-3.3009,.1481;-3.0367,-3.7269,1.1509;-4.9722,-2.4817,-.3427;-5.199,-2.5844,.7317;-5.4062,-1.5331,-.6996;-5.5325,-3.291,-.8557;-2.99,-2.0728,-1.9324;-3.0896,-2.8478,-2.7205;-3.5379,-1.1888,-2.2952;-1.9203,-1.8148,-1.8857;-.3725,3.2367,-.8277;.8254,-2.6795,-1.4127;1.7852,1.235,2.2026;5.8883,-1.3014,-.2019; 0.1717649 0.1233772 0.0886612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 458 458 458 458 458 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 458 458 458 458 458 MxSgAt= 42 MxSgA2= 42. 1 0.7546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C H H H H N N N H H C C C C C C H H B H H C C H H H C H H H C H H H I Cl Cl Cl 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 35 35 35 -0.00017 0.00074 0.00165 0.00059 0.00316 0.00030 0.00033 0.00001 0.00032 0.00225 0.00007 0.00040 0.00000 0.00032 -0.00006 0.00007 0.00014 0.00000 0.00004 0.00001 0.00000 0.00000 0.00012 -0.00000 0.00009 0.22449 -0.03573 0.02396 0.00334 0.00778 -0.03574 0.00569 0.00515 0.02458 -0.03617 0.02484 0.00394 0.00716 0.00000 0.00066 -0.00000 0.00000 -0.19163 0.83083 1.85023 0.66082 3.54720 1.32310 1.47516 0.02647 1.41711 0.72748 0.02334 0.12917 0.01043 1.43820 -0.06201 0.08208 0.16072 0.00522 0.04715 0.01186 0.00392 0.00019 0.16723 -0.01448 0.38634 252.37033 -40.17156 107.10387 14.93460 34.75885 -40.17848 25.41941 22.99786 109.88164 -40.66369 111.01124 17.61539 32.00211 0.00007 0.29021 -0.00144 0.00034 -0.06838 0.29646 0.66021 0.23580 1.26573 0.47212 0.52637 0.00945 0.50566 0.25958 0.00833 0.04609 0.00372 0.51319 -0.02213 0.02929 0.05735 0.00186 0.01682 0.00423 0.00140 0.00007 0.05967 -0.00517 0.13786 90.05201 -14.33421 38.21732 5.32904 12.40282 -14.33668 9.07028 8.20621 39.20850 -14.50982 39.61157 6.28561 11.41915 0.00002 0.10355 -0.00051 0.00012 -0.06392 0.27713 0.61717 0.22043 1.18322 0.44134 0.49206 0.00883 0.47270 0.24266 0.00778 0.04309 0.00348 0.47973 -0.02068 0.02738 0.05361 0.00174 0.01573 0.00396 0.00131 0.00006 0.05578 -0.00483 0.12887 84.18168 -13.39979 35.72601 4.98165 11.59430 -13.40210 8.47900 7.67126 36.65257 -13.56395 37.02936 5.87586 10.67475 0.00002 0.09680 -0.00048 0.00011 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 0.001854 0.000863 -0.003688 -0.002862 -0.004135 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0.0015 -0.101 -0.099 0.2 -0.036 -0.035 0.071 -0.034 -0.033 0.067 17 C 13 0.0276 -0.6073 0.794 -0.3281 0.7447 0.5811 0.9442 0.2766 0.1787 -3.0E-4 -3.0E-4 6.0E-4 -0.04 -0.037 0.078 -0.014 -0.013 0.028 -0.013 -0.012 0.026 18 C 13 0.0504 -0.6157 0.7864 -0.0394 0.7856 0.6175 0.998 0.062 -0.0153 -4.0E-4 -4.0E-4 8.0E-4 -0.056 -0.053 0.11 -0.02 -0.019 0.039 -0.019 -0.018 0.037 19 C 13 -0.1731 0.784 0.5961 0.0372 -0.5996 0.7994 0.9842 0.1606 0.0746 -3.0E-4 -3.0E-4 5.0E-4 -0.036 -0.035 0.072 -0.013 -0.013 0.026 -0.012 -0.012 0.024 20 C 13 -0.0327 -0.4998 0.8655 -0.3921 0.803 0.4489 0.9194 0.3247 0.2222 -2.0E-4 -2.0E-4 4.0E-4 -0.109 -0.108 0.217 -0.039 -0.038 0.077 -0.036 -0.036 0.072 21 H 1 0.0712 -0.5184 0.8521 0.0833 0.8544 0.5129 0.994 -0.0345 -0.104 -3.0E-4 -3.0E-4 7.0E-4 -0.181 -0.177 0.357 -0.065 -0.063 0.128 -0.06 -0.059 0.119 22 H 1 -0.6401 0.7256 0.2526 0.2893 -0.0769 0.9541 0.7117 0.6839 -0.1607 -0.0013 -0.001 0.0023 -0.216 -0.173 0.389 -0.077 -0.062 0.139 -0.072 -0.058 0.13 23 B 11 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6 6 6 1 1 5 1 1 6 6 1 1 1 6 1 1 1 6 1 1 1 53 17 17 17 -0.000726539 0.000636748 -0.001886539 0.000585363 0.000134808 0.000989499 -0.000503488 0.000445596 0.000215017 -0.000427227 -0.000210752 0.000021589 0.000429410 -0.000777330 0.000955022 0.000447417 -0.001247618 -0.000390081 -0.000158752 -0.000146905 0.001105658 -0.000185087 0.000816869 0.000464368 -0.000012033 0.001266355 -0.000573420 0.000698426 0.000456583 -0.000781823 -0.000186525 -0.001047513 0.000094300 -0.000138251 0.000195584 0.000131716 0.000569667 -0.000170451 -0.000115748 0.000066839 0.000443472 -0.001122606 0.000017478 -0.000537433 -0.001124637 -0.000565179 0.000818633 0.001451005 -0.000740773 0.000021784 -0.000296281 0.000161570 -0.000043547 -0.000073545 0.000104664 -0.000628395 -0.000262836 -0.000310393 0.000503136 0.000292236 -0.000404099 0.000309463 0.000267399 0.000150258 -0.000070929 -0.000256308 -0.000251882 -0.000103276 0.001390711 -0.000315784 -0.000031669 0.000274406 0.000174243 0.000029126 0.000419278 -0.000017978 0.000440772 -0.001023559 -0.000997761 -0.000251797 0.001211935 0.000118008 -0.000534796 -0.000479250 0.000747767 0.000062905 -0.002113513 0.000093213 -0.000050743 0.001262634 0.000345046 0.000732083 -0.000061628 0.000415672 0.000034689 0.000201218 0.000248190 -0.000341112 0.000237728 0.000040836 -0.000516647 -0.000040826 0.000278967 0.000324823 0.000193590 0.000498022 -0.000653496 -0.000025942 -0.000628825 -0.000119370 0.000045087 -0.000005431 0.000188585 0.000080610 0.000039543 0.000120452 -0.000410176 0.000069228 -0.000308972 0.000526692 0.000351831 -0.000295359 -0.000880885 -0.000075651 0.000105641 0.000087905 0.002113513 0.000583636 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7546 0.7546 0.7546 0.7546 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 open 1 1 1 -2449.27568857459 -2449.27569020327 -0.000001628682 -2449.27569031258 -0.000000109304 -2449.27569031638 -0.000000003798 -2449.27569031723 -0.000000000859 -2449.27569031731 -0.000000000075 -2449.27569031734 -0.000000000027 -2449.27569032 7 0.7546 2.253714402512e+03 -1.124196639472e+04 3.765817360124e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572420100 LenY= 1572203410 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. 0.7546 (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 C C C C C H H H H N N N H H C C C C C C H H B H H C C H H H C H H H C H H H I Cl Cl Cl 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 35 35 35 -0.00024 0.00103 0.00242 0.00039 0.00236 0.00033 0.00036 -0.00000 0.00024 0.00316 0.00019 0.00079 0.00001 0.00026 -0.00010 0.00015 0.00022 0.00001 0.00010 0.00002 0.00000 0.00000 0.00019 -0.00001 0.00012 0.22137 -0.03629 0.02414 0.00743 0.00365 -0.03675 0.00558 0.00564 0.02535 -0.03630 0.02418 0.00377 0.00730 0.00000 0.00167 -0.00001 0.00000 -0.26497 1.15872 2.72582 0.43369 2.65707 1.46327 1.60436 -0.00536 1.06325 1.02131 0.06112 0.25675 0.04835 1.17804 -0.11079 0.16812 0.24966 0.00781 0.11181 0.02656 0.00730 0.00020 0.26908 -0.02530 0.53612 248.86343 -40.79416 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0.53255 0.53987 0.54154 0.54779 0.55171 0.55577 0.56720 0.57234 0.57758 0.58028 0.58819 0.59922 0.61012 0.61503 0.62853 0.63369 0.63887 0.64434 0.64942 0.65447 0.66734 0.67104 0.67950 0.68379 0.68597 0.69113 0.69144 0.69801 0.70012 0.70289 0.70846 0.71489 0.71937 0.72047 0.72319 0.73183 0.73574 0.73977 0.74060 0.74518 0.75063 0.75916 0.76488 0.76686 0.76810 0.77503 0.77601 0.78370 0.78758 0.79610 0.79874 0.80172 0.80740 0.80907 0.82323 0.82543 0.83368 0.83512 0.84012 0.84465 0.84676 0.85198 0.85676 0.85773 0.86192 0.86796 0.87442 0.88132 0.88693 0.89440 0.89825 0.89984 0.90687 0.91715 0.92659 0.93437 0.93881 0.94279 0.95315 0.96076 0.97091 0.97538 0.99286 1.01540 1.01900 1.02548 1.04244 1.04435 1.06287 1.06635 1.09874 1.10597 1.11758 1.12699 1.12959 1.13483 1.15967 1.17317 1.20104 1.20606 1.21553 1.23942 1.25128 1.25414 1.25909 1.27250 1.28934 1.29690 1.30705 1.31641 1.33399 1.33425 1.34327 1.36060 1.36924 1.37563 1.39568 1.41081 1.43534 1.44806 1.45814 1.46690 1.48705 1.51346 1.53821 1.54556 1.56049 1.57377 1.58188 1.59530 1.60320 1.60980 1.61507 1.61922 1.62660 1.63313 1.64766 1.65012 1.65266 1.66104 1.66781 1.67319 1.69681 1.71143 1.74896 1.75354 1.77379 1.77723 1.79098 1.79960 1.82246 1.82561 1.83139 1.83768 1.84813 1.85085 1.85132 1.86120 1.86648 1.86717 1.87329 1.88443 1.88776 1.89375 1.91209 1.92052 1.92270 1.92814 1.93880 1.94430 1.95765 1.96185 1.96674 1.97494 1.98261 1.98868 2.00047 2.00564 2.02633 2.03306 2.05032 2.06011 2.06301 2.09115 2.09303 2.10990 2.12539 2.13676 2.15087 2.16038 2.16802 2.17346 2.19122 2.21381 2.22467 2.25721 2.26487 2.27584 2.27652 2.27857 2.28088 2.29066 2.31878 2.32375 2.33527 2.37277 2.37512 2.37859 2.39105 2.41043 2.42473 2.43394 2.43925 2.46134 2.46815 2.47240 2.49406 2.51034 2.51860 2.53403 2.56054 2.58545 2.62138 2.62388 2.63177 2.64404 2.65025 2.66462 2.68001 2.68322 2.69977 2.70662 2.71367 2.72317 2.73754 2.75409 2.77888 2.80440 2.82857 2.85089 2.86469 2.86967 2.88480 2.91724 2.92020 2.95032 2.95765 2.99423 2.99785 3.00173 3.01865 3.01918 3.02069 3.02784 3.04455 3.07868 3.09862 3.12760 3.15375 3.15974 3.16655 3.19110 3.24044 3.39690 3.44072 3.52497 3.58920 18.90076 18.94264 19.11251 56.71350 2-A. -1.32250687e+00 -2.04956183e+00 1.44557860e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3615 -5.2095 3.6743 7.2068 -151.8646 -190.9294 -180.5099 1.6161 -6.3928 11.3357 22.5701 -16.4948 -6.0753 1.6161 -6.3928 11.3357 -48.7575 89.6726 -4.0948 0.2388 38.7315 16.5883 -12.4265 39.4042 -1.5496 4.8064 -8440.7661 -4502.1107 -1799.3847 -54.2916 -24.8331 -49.7814 14.7108 -44.6206 -42.1850 -2143.1737 -1685.6180 -1044.6544 21.9625 -19.4385 -12.5453 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2449.2756903 0.754647 0. 0.750017 5.219E-9 6.0E-6 16.5211096,-12.8245488,-3.6965608,-1.1533564,5.2031478,8.2039529 C01 [X(C15H19B1Cl3I1N3)] -1.311912 2.0743441 -1.4196511 -0.000007891 0.000001821 0.000003231 -0.000013107 0.000000595 0.000002838 0.000021580 0.000015896 -0.000014881 -0.000016068 -0.000008388 -0.000005284 0.000017521 0.000007619 0.000005130 0.000003080 0.000005909 0.000017128 0.000000368 -0.000001429 0.000000096 -0.000002059 0.000003426 -0.000001711 0.000001899 -0.000002719 -0.000003945 -0.000007763 0.000007962 0.000003562 0.000001463 -0.000005898 -0.000002801 0.000006634 -0.000003800 -0.000002479 0.000000315 0.000002046 -0.000002315 -0.000006413 0.000002934 -0.000009901 -0.000002794 -0.000000528 -0.000001758 0.000000820 0.000003251 0.000000122 0.000003851 0.000004507 0.000005415 0.000000553 -0.000000557 0.000000534 -0.000001485 -0.000002413 0.000000352 -0.000000701 -0.000000523 -0.000000759 -0.000000043 0.000000556 -0.000000888 0.000000224 -0.000002378 0.000002597 0.000000244 -0.000008466 -0.000006494 0.000000021 0.000001150 0.000000311 0.000001708 -0.000001142 0.000001035 0.000004189 -0.000010322 0.000006374 0.000000574 0.000007911 -0.000010983 0.000006362 0.000003140 0.000003989 0.000002919 0.000000772 0.000006494 -0.000009707 -0.000022448 0.000000812 -0.000012016 -0.000000040 0.000003995 0.000004677 0.000006253 -0.000000173 0.000002044 0.000000292 -0.000001189 0.000001293 0.000001882 0.000002490 0.000002969 0.000001821 -0.000010011 -0.000005032 -0.000001353 0.000004613 0.000002652 -0.000006617 0.000005469 -0.000000715 0.000000824 0.000000238 0.000000201 0.000002205 -0.000002571 -0.000000398 -0.000002230 0.000000971 -0.000001789 -0.000000107 -0.000001046 -0.000000183 -0.000001418 0.000001394 466.25506999999993 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,42,41,40,39,11,10,12;27,31,35,26/E:(4,5)(7,8)(14,15);(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,17.2;4.3/rA:42nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3CHHHCHHHCHHHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s27;s27;s26;s31;s31;s31;s26;s35;s35;s35;s23;s17;s16;s20;/rC:-.7575,-.2488,.1593;-1.757,.6357,-1.5974;-3.0185,.718,-2.3866;-3.8438,-.4564,-1.7953;-3.2231,-.8014,-.4196;-3.499,1.6914,-2.2113;-2.8383,.6207,-3.4647;-3.7676,-1.3304,-2.4576;-3.1114,-1.8794,-.2401;-1.9108,-.1878,-.5223;-.5591,1.1255,-1.6494;.0435,.5718,-.5507;-4.9074,-.204,-1.7027;-3.7664,-.3546,.4236;1.4251,.7833,-.3189;2.373,.0356,-1.0282;1.8679,1.7189,.6206;3.7351,.2177,-.81;3.2248,1.9125,.8558;4.1443,1.1558,.1338;4.4628,-.3726,-1.3651;3.5567,2.6408,1.5944;-.4258,-1.0957,1.4686;.6642,-.8087,1.9168;-1.3511,-1.0033,2.253;-3.5829,2.4989,.5936;-2.7605,3.5464,-.0852;-2.8416,4.5226,.4366;-1.6905,3.2854,-.094;-3.0807,3.7217,-1.1248;-5.0392,2.4008,.2705;-5.2359,2.5342,-.8064;-5.4683,1.4349,.5844;-5.6272,3.1849,.7916;-3.0984,1.9714,1.9052;-3.2334,2.7194,2.7138;-3.6425,1.0683,2.2236;-2.0238,1.7312,1.8825;-.3651,-3.2604,.7138;.7205,2.6516,1.5191;1.8486,-1.1313,-2.1865;5.8382,1.3888,.4178; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 120 C1[X(C15H19BCl3IN3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466.25506999999993 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,42,41,40,39,11,10,12;27,31,35,26/E:(4,5)(7,8)(14,15);(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,17.2;4.3/rA:42nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3CHHHCHHHCHHHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s27;s27;s26;s31;s31;s31;s26;s35;s35;s35;s23;s17;s16;s20;/rC:-.7575,-.2488,.1593;-1.757,.6357,-1.5974;-3.0185,.718,-2.3866;-3.8438,-.4564,-1.7953;-3.2231,-.8014,-.4196;-3.499,1.6914,-2.2113;-2.8383,.6207,-3.4646;-3.7676,-1.3304,-2.4576;-3.1114,-1.8794,-.2401;-1.9108,-.1878,-.5223;-.5591,1.1255,-1.6494;.0435,.5718,-.5507;-4.9074,-.204,-1.7027;-3.7664,-.3546,.4236;1.4251,.7833,-.3189;2.373,.0356,-1.0282;1.8679,1.7189,.6206;3.7351,.2177,-.81;3.2248,1.9125,.8558;4.1443,1.1558,.1338;4.4628,-.3726,-1.3651;3.5567,2.6408,1.5944;-.4258,-1.0957,1.4686;.6642,-.8087,1.9168;-1.3511,-1.0033,2.253;-3.5829,2.4989,.5936;-2.7605,3.5464,-.0852;-2.8416,4.5226,.4366;-1.6905,3.2854,-.094;-3.0807,3.7217,-1.1248;-5.0392,2.4008,.2705;-5.2359,2.5342,-.8064;-5.4683,1.4349,.5844;-5.6272,3.1849,.7916;-3.0984,1.9714,1.9052;-3.2334,2.7194,2.7138;-3.6425,1.0683,2.2236;-2.0238,1.7312,1.8825;-.3651,-3.2604,.7138;.7205,2.6516,1.5191;1.8486,-1.1313,-2.1865;5.8382,1.3888,.4178; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 35 35 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 3 3 3 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 14.2400000 14.2400000 14.2400000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4tay_tBuI_add2.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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 11 12 14 15 15 16 16 17 17 18 18 19 19 20 23 23 23 26 26 26 27 27 27 31 31 31 35 35 35 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 30 32 12 15 37 16 17 18 41 19 40 20 21 20 22 42 24 25 39 27 31 35 28 29 30 32 33 34 36 37 38 1.341 1.3488 1.5942 1.4903 1.363 1.2952 1.5524 1.0996 1.0974 1.5482 1.0992 1.097 1.0985 1.4523 1.0981 2.3404 2.3876 1.37 1.4167 2.2978 1.4002 1.398 1.3914 1.7258 1.3906 1.7302 1.3921 1.0892 1.3927 1.0891 1.7333 1.213 1.2166 2.2933 1.4947 1.4949 1.4944 1.1099 1.1014 1.1019 1.1028 1.1026 1.11 1.1098 1.1014 1.1014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 3 3 30 1 1 2 2 1 1 11 5 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 24 24 25 27 27 31 26 26 26 28 28 29 6 26 26 26 32 32 33 6 26 26 26 36 36 37 14 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 10 10 10 11 12 12 12 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 26 26 26 27 27 27 27 27 27 30 31 31 31 31 31 31 32 35 35 35 35 35 35 37 12 23 23 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 30 32 32 2 5 5 12 11 15 15 37 16 17 17 18 41 41 19 40 40 20 21 21 20 22 22 19 42 42 24 25 39 25 39 39 31 35 35 28 29 30 29 30 30 27 32 33 34 33 34 34 31 36 37 38 37 38 38 35 102.4455 128.3562 129.195 110.8271 137.8016 111.3712 101.9224 109.5345 112.1046 112.1292 113.2297 107.8672 107.0896 109.5802 111.9344 109.2953 111.404 107.5185 113.8677 101.8481 113.1573 109.532 108.9117 109.2354 139.8017 136.3944 63.2994 109.355 136.2133 114.3919 102.8177 114.0059 125.7227 119.9869 145.7705 119.8438 121.2465 118.9058 120.8891 119.6903 119.4205 121.0585 119.9804 118.9601 118.8332 120.2153 120.9495 118.744 120.3433 120.9123 121.5688 119.2709 119.1602 111.3893 109.3243 103.6871 115.2909 108.7392 107.7021 118.9314 117.875 118.8423 111.2637 111.8456 112.342 106.4466 106.4027 108.207 110.6037 112.1432 112.0291 111.6036 108.3337 106.175 106.1975 113.7134 111.2335 112.5203 112.0416 106.3756 106.3028 108.0017 107.9347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 23 23 10 10 23 23 10 10 10 12 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 2 2 4 4 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 4 9 10 3 32 3 30 2 2 1 1 11 11 5 12 12 17 17 12 12 16 16 15 15 41 41 15 15 40 40 16 16 21 21 17 17 22 22 31 31 31 35 35 35 27 27 27 35 35 35 27 27 27 31 31 31 26 28 29 26 33 34 26 36 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 11 11 12 12 12 12 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 31 31 31 35 35 35 10 10 10 10 12 12 12 12 23 23 23 23 23 23 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 14 14 14 30 30 32 32 12 12 15 15 15 15 37 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 30 30 30 32 32 32 37 37 37 2 5 2 5 11 15 11 15 24 25 39 24 25 39 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 30 32 30 32 30 32 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 37 37 37 27 27 31 31 1 15 16 17 16 17 35 18 41 18 41 19 40 19 40 20 21 20 21 20 22 20 22 19 42 19 42 18 42 18 42 28 29 30 28 29 30 32 33 34 32 33 34 36 37 38 36 37 38 6 6 6 6 6 6 14 14 14 0.646 178.1226 -178.7352 -1.2586 -0.6988 -174.5294 178.675 4.8445 -172.2534 -43.6769 70.971 8.5263 137.1028 -108.2493 -13.0344 105.8752 -134.4236 166.849 -74.2414 45.4598 179.4995 1.4166 -0.4163 -178.4993 -179.904 -0.0211 19.2517 -99.1906 141.6227 -97.7993 143.7584 24.5717 139.8588 21.4165 -97.7702 6.2691 -97.209 118.6594 15.1813 -115.9993 140.5226 -136.2735 -18.4739 98.6458 -17.6463 100.1533 -142.727 101.0251 -141.1752 -24.0556 -166.4438 10.942 -45.5733 131.8125 73.6371 -108.9771 -119.4893 112.7956 -6.7985 -50.2544 81.0901 59.492 -75.8738 0.4642 174.6828 94.3379 -84.9341 -79.1538 101.5742 43.6349 -179.4704 0.3704 -0.1814 179.6594 179.2641 -0.3804 -0.0145 -179.6591 0.2742 179.7658 -179.5671 -0.0754 0.1107 -179.6669 179.7588 -0.0188 -0.1758 179.8349 -179.6636 0.3471 -0.0145 179.9748 179.7618 -0.2489 83.8575 -157.2402 -35.3219 -72.4756 46.4267 168.345 40.9366 163.0094 -78.0513 -162.9604 -40.8876 78.0517 72.7892 -167.9662 -46.0411 -83.5654 35.6792 157.6043 -43.3864 -165.3723 80.5791 33.1677 -90.9881 155.3028 46.5503 168.5886 -77.6374 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00057 0.00093 0.00102 0.00137 0.00186 0.00269 0.00282 0.00455 0.00608 0.00732 0.00810 0.00889 0.01070 0.01245 0.01542 0.01615 0.01699 0.01834 0.01859 0.02201 0.02303 0.02376 0.02423 0.02578 0.02703 0.03343 0.03422 0.03477 0.03584 0.03653 0.03730 0.03874 0.03937 0.04175 0.04395 0.04459 0.04472 0.04666 0.04900 0.05056 0.05245 0.05471 0.05706 0.06010 0.06448 0.06756 0.07346 0.08116 0.08686 0.08768 0.09043 0.09115 0.09148 0.09864 0.10063 0.10369 0.10882 0.11113 0.11369 0.12040 0.13186 0.14615 0.16408 0.16775 0.17048 0.17073 0.17306 0.17564 0.17975 0.18638 0.18688 0.18991 0.20852 0.22350 0.22674 0.22885 0.23405 0.23547 0.23609 0.25812 0.25976 0.27345 0.27716 0.27918 0.28021 0.28336 0.28879 0.30195 0.30544 0.31352 0.31971 0.32467 0.32792 0.32851 0.33436 0.33668 0.33984 0.34068 0.34346 0.34476 0.34509 0.34609 0.34941 0.35074 0.35146 0.35611 0.37292 0.37356 0.37695 0.41242 0.42648 0.45710 0.45871 0.47749 0.50019 0.51378 0.53176 0.54020 0.66183 Angle between quadratic step and forces= 68.17 degrees. 1 2 3 0.00089994 0.00000160 0.00000000 0.00000095 0.00000038 0.00000038 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 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 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 2.53412 2.54879 3.01267 2.81622 2.57571 2.44764 2.93359 2.07799 2.07370 2.92566 2.07719 2.07301 2.07587 2.74451 2.07511 4.42272 4.51187 2.58886 2.67720 4.34220 2.64599 2.64180 2.62942 3.26129 2.62792 3.26968 2.63077 2.05820 2.63175 2.05801 3.27545 2.29215 2.29900 4.33366 2.82466 2.82496 2.82393 2.09748 2.08136 2.08224 2.08402 2.08355 2.09767 2.09721 2.08143 2.08131 1.78801 2.24024 2.25488 1.93430 2.40509 1.94379 1.77888 1.91174 1.95659 1.95702 1.97623 1.88264 1.86907 1.91254 1.95362 1.90756 1.94437 1.87655 1.98737 1.77758 1.97497 1.91169 1.90087 1.90652 2.44000 2.38053 1.10478 1.90860 2.37737 1.99652 1.79451 1.98978 2.19427 2.09417 2.54417 2.09167 2.11615 2.07530 2.10991 2.08899 2.08428 2.11287 2.09405 2.07625 2.07403 2.09815 2.11097 2.07247 2.10039 2.11032 2.12178 2.08167 2.07974 1.94411 1.90807 1.80968 2.01221 1.89786 1.87976 2.07574 2.05731 2.07419 1.94192 1.95207 1.96074 1.85784 1.85708 1.88857 1.93040 1.95727 1.95528 1.94785 1.89078 1.85310 1.85350 1.98467 1.94139 1.96385 1.95550 1.85661 1.85533 1.88499 1.88382 0.01128 3.10883 -3.11952 -0.02197 -0.01220 -3.04611 3.11847 0.08455 -3.00639 -0.76231 1.23868 0.14881 2.39290 -1.88931 -0.22749 1.84787 -2.34613 2.91206 -1.29576 0.79342 3.13286 0.02472 -0.00727 -3.11540 -3.13992 -0.00037 0.33601 -1.73120 2.47178 -1.70692 2.50906 0.42886 2.44100 0.37379 -1.70641 0.10942 -1.69662 2.07100 0.26496 -2.02457 2.45258 -2.37842 -0.32243 1.72169 -0.30799 1.74801 -2.49106 1.76322 -2.46397 -0.41985 -2.90499 0.19097 -0.79540 2.30056 1.28521 -1.90201 -2.08548 1.96865 -0.11866 -0.87711 1.41529 1.03833 -1.32425 0.00810 3.04879 1.64651 -1.48238 -1.38150 1.77280 0.76157 -3.13235 0.00646 -0.00317 3.13565 3.12875 -0.00664 -0.00025 -3.13564 0.00479 3.13751 -3.13404 -0.00132 0.00193 -3.13578 3.13738 -0.00033 -0.00307 3.13871 -3.13572 0.00606 -0.00025 3.14115 3.13744 -0.00434 1.46359 -2.74436 -0.61648 -1.26494 0.81030 2.93817 0.71448 2.84505 -1.36225 -2.84420 -0.71362 1.36226 1.27041 -2.93156 -0.80357 -1.45849 0.62272 2.75071 -0.75724 -2.88629 1.40637 0.57889 -1.58804 2.71055 0.81246 2.94243 -1.35503 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00004 -0.00000 -0.00001 0.00004 0.00001 -0.00001 0.00004 -0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00534 0.00229 -0.00000 0.00000 -0.00032 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00004 -0.00004 0.00000 0.00005 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0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.962840e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 465 A 441 A 441 786 465 106 105 2773.2041054511 42 42 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0451636882 0.000000 2.206266 0.000000 3.539554 1.490278 0.000000 3.659089 2.363623 1.552388 0.000000 2.592209 2.366868 2.493867 1.548194 0.000000 4.111018 2.127444 1.099627 2.214761 3.082315 0.000000 4.268354 2.157751 1.097356 2.226634 3.382711 1.775900 0.000000 4.132633 2.940726 2.182169 1.099201 2.174812 3.043675 2.384173 0.000000 2.891228 3.162696 3.370802 2.231572 1.098506 4.097153 4.089341 2.376846 0.000000 1.341001 1.363008 2.350138 2.330126 1.452333 2.984441 3.189284 2.915289 2.093507 0.000000 2.280218 1.295233 2.599715 3.648747 3.510307 3.046226 2.957209 4.120584 4.186872 2.195924 0.000000 1.348760 2.083684 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3.484191 4.265296 3.692899 4.035801 1.101382 1.769441 1.782145 0.000000 3.087208 4.739049 5.699110 5.124331 3.936857 6.549638 6.215972 5.035796 3.218549 3.654813 4.985767 4.056043 5.984308 4.482908 4.541169 4.625487 5.457880 5.588419 6.298124 6.338271 5.997547 7.140019 2.293273 2.918495 2.904449 6.598296 7.260001 8.172177 6.727274 7.713889 7.354725 7.720849 6.935768 8.320865 6.021802 6.927157 5.635387 5.388216 0.000000 3.527856 4.462544 5.742217 6.440309 5.588672 5.713328 6.451898 7.198108 6.189331 4.376350 3.742337 3.011239 7.085682 5.510839 2.713945 4.007849 1.730242 4.520629 2.694013 3.984863 5.609761 2.837260 3.919057 3.483503 4.264781 4.404403 3.935931 4.166623 2.969266 4.752297 5.898747 6.395297 6.376104 6.411395 3.898141 4.131022 4.694548 2.917220 6.064527 0.000000 3.615716 4.058280 5.210430 5.745593 5.380760 6.046929 5.164297 5.626228 5.380508 4.218137 3.343428 2.972354 6.836414 6.240524 2.707906 1.725802 4.000526 2.696961 4.518242 3.985571 2.843388 5.607272 4.305115 4.283021 5.473935 7.099892 6.894910 7.800353 6.034152 6.998330 8.121181 8.095037 8.234104 9.131587 7.130337 8.041670 7.378285 6.304466 4.224354 5.414284 0.000000 6.800870 7.894013 9.314297 10.101683 9.359750 9.705048 9.536520 10.389078 9.550362 7.963395 6.728111 5.931577 11.067998 9.761555 4.514990 3.991207 3.989155 2.702217 2.701142 1.733292 2.858780 2.856053 6.820156 5.817774 7.795897 9.487909 8.879537 9.228238 7.780782 9.347149 10.925333 11.200259 11.307824 11.611219 9.078257 9.451820 9.656457 8.004593 7.757807 5.385046 5.389844 0.000000 C15H19BCl3IN3(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 0 466.25506999999993 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,42,41,40,39,11,10,12;27,31,35,26/E:(4,5)(7,8)(14,15);(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,17.2;4.3/rA:42nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3CHHHCHHHCHHHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s27;s27;s26;s31;s31;s31;s26;s35;s35;s35;s23;s17;s16;s20;/rC:-.736,.2381,-.1897;-1.7742,-.6069,1.564;-3.0574,-.6845,2.3179;-3.8822,.4575,1.6656;-3.2258,.7691,.2985;-3.5178,-1.6705,2.1596;-2.911,-.5507,3.3972;-3.8389,1.3528,2.3018;-3.125,1.8426,.0882;-1.9081,.18,.4592;-.5712,-1.0757,1.6667;.0557,-.5471,.5692;-4.9386,.1854,1.5498;-3.7369,.2875,-.5457;1.4465,-.7436,.3851;2.3615,.0409,1.0978;1.9313,-1.701,-.5109;3.7321,-.1262,.9256;3.2973,-1.8802,-.6998;4.1834,-1.0867,.0246;4.434,.4927,1.4829;3.6621,-2.6258,-1.4048;-.378,1.0488,-1.5149;.729,.7652,-1.9215;-1.278,.9171,-2.3229;-3.5056,-2.5666,-.6196;-2.6882,-3.5791,.1161;-2.739,-4.5723,-.3766;-1.623,-3.3009,.1481;-3.0367,-3.7269,1.1509;-4.9722,-2.4817,-.3427;-5.199,-2.5844,.7317;-5.4062,-1.5331,-.6996;-5.5325,-3.291,-.8557;-2.99,-2.0728,-1.9324;-3.0896,-2.8478,-2.7205;-3.5379,-1.1888,-2.2952;-1.9203,-1.8148,-1.8857;-.3725,3.2367,-.8277;.8254,-2.6795,-1.4127;1.7852,1.235,2.2026;5.8883,-1.3014,-.2019; 0.1717649 0.1233772 0.0886612 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 458 458 458 458 458 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -2449.27569031734 -2449.27569032 1 0.7546 2.253714401792e+03 -1.124196639954e+04 3.765817365671e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572420100 LenY= 1572203410 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. 0.7546 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 12650 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 7.08D-14 1.00D-09 XBig12= 2.60D+02 4.16D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 7.08D-14 1.00D-09 XBig12= 2.18D+01 4.13D-01. 126 vectors produced by pass 2 Test12= 7.08D-14 1.00D-09 XBig12= 8.16D-01 1.36D-01. 126 vectors produced by pass 3 Test12= 7.08D-14 1.00D-09 XBig12= 1.45D-02 1.30D-02. 126 vectors produced by pass 4 Test12= 7.08D-14 1.00D-09 XBig12= 1.60D-04 1.35D-03. 126 vectors produced by pass 5 Test12= 7.08D-14 1.00D-09 XBig12= 1.52D-06 8.18D-05. 126 vectors produced by pass 6 Test12= 7.08D-14 1.00D-09 XBig12= 1.19D-08 9.26D-06. 68 vectors produced by pass 7 Test12= 7.08D-14 1.00D-09 XBig12= 9.46D-11 6.50D-07. 10 vectors produced by pass 8 Test12= 7.08D-14 1.00D-09 XBig12= 8.31D-13 7.39D-08. 3 vectors produced by pass 9 Test12= 7.08D-14 1.00D-09 XBig12= 1.21D-14 1.03D-08. 1 vectors produced by pass 10 Test12= 7.08D-14 1.00D-09 XBig12= 2.61D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 964 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.487 -0.752 239.961 -9.496 19.529 198.655 305.397 -4.620 275.642 -6.396 27.591 247.992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C H H H H N N N H H C C C C C C H H B H H C C H H H C H H H C H H H I Cl Cl Cl 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 35 35 35 -0.00024 0.00103 0.00242 0.00039 0.00236 0.00033 0.00036 -0.00000 0.00024 0.00316 0.00019 0.00079 0.00001 0.00026 -0.00010 0.00015 0.00022 0.00001 0.00010 0.00002 0.00000 0.00000 0.00019 -0.00001 0.00012 0.22137 -0.03629 0.02414 0.00743 0.00365 -0.03675 0.00558 0.00564 0.02535 -0.03630 0.02418 0.00377 0.00730 0.00000 0.00167 -0.00001 0.00000 -0.26501 1.15868 2.72581 0.43369 2.65707 1.46327 1.60434 -0.00536 1.06324 1.02133 0.06114 0.25675 0.04834 1.17805 -0.11080 0.16812 0.24966 0.00780 0.11180 0.02656 0.00731 0.00020 0.26909 -0.02530 0.53610 248.86342 -40.79419 107.90058 33.22195 16.32974 -41.31399 24.95741 25.21100 113.30830 -40.81183 108.07675 16.85213 32.64960 0.00008 0.73147 -0.00277 0.00079 -0.09456 0.41344 0.97264 0.15475 0.94811 0.52213 0.57247 -0.00191 0.37939 0.36444 0.02182 0.09162 0.01725 0.42036 -0.03954 0.05999 0.08909 0.00278 0.03989 0.00948 0.00261 0.00007 0.09602 -0.00903 0.19130 88.80066 -14.55638 38.50161 11.85442 5.82686 -14.74186 8.90542 8.99591 40.43122 -14.56268 38.56447 6.01326 11.65019 0.00003 0.26101 -0.00099 0.00028 -0.08840 0.38649 0.90923 0.14466 0.88630 0.48809 0.53515 -0.00179 0.35466 0.34068 0.02039 0.08564 0.01613 0.39295 -0.03696 0.05608 0.08328 0.00260 0.03729 0.00886 0.00244 0.00007 0.08976 -0.00844 0.17883 83.01190 -13.60748 35.99176 11.08165 5.44702 -13.78086 8.32490 8.40949 37.79558 -13.61336 36.05052 5.62127 10.89074 0.00003 0.24399 -0.00092 0.00026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 0.001606 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-0.1531 0.7834 0.6024 -0.0032 -0.0027 0.0059 -0.424 -0.364 0.788 -0.151 -0.13 0.281 -0.142 -0.121 0.263 4 C 13 -0.687 -0.1312 0.7147 0.7175 -0.2784 0.6385 0.1152 0.9515 0.2854 -0.005 -0.0043 0.0093 -0.666 -0.581 1.247 -0.238 -0.207 0.445 -0.222 -0.194 0.416 5 C 13 0.8574 -0.4931 0.1471 0.5133 0.84 -0.1757 -0.0369 0.2262 0.9734 -0.0067 -0.0056 0.0123 -3.566 -3.013 6.578 -1.272 -1.075 2.347 -1.189 -1.005 2.194 6 H 1 0.9529 -0.3031 0.0076 0.279 0.8668 -0.4134 0.1187 0.396 0.9105 -0.0018 -0.0016 0.0034 -0.938 -0.869 1.807 -0.335 -0.31 0.645 -0.313 -0.29 0.603 7 H 1 0.7167 -0.3595 0.5975 0.6901 0.4889 -0.5336 -0.1003 0.7948 0.5985 -0.0014 -0.0013 0.0027 -0.722 -0.712 1.435 -0.258 -0.254 0.512 -0.241 -0.238 0.479 8 H 1 0.797 0.018 -0.6038 0.6015 -0.1142 0.7906 0.0547 0.9933 0.1019 -0.0019 -0.0017 0.0035 -0.995 -0.89 1.885 -0.355 -0.318 0.673 -0.332 -0.297 0.629 9 H 1 0.0972 -0.4135 0.9053 0.8826 -0.3845 -0.2704 0.4599 0.8253 0.3275 -0.0084 -0.0083 0.0167 -0.325 -0.319 0.644 -0.116 -0.114 0.23 -0.108 -0.106 0.215 10 N 14 -0.2588 -0.65 0.7145 0.6794 -0.6483 -0.3437 0.6866 0.3965 0.6094 -0.0033 -0.0027 0.0059 -0.126 -0.103 0.229 -0.045 -0.037 0.082 -0.042 -0.034 0.076 11 N 14 0.0721 -0.6072 0.7912 0.8642 -0.358 -0.3535 0.4979 0.7093 0.499 -0.0048 -0.0025 0.0073 -0.186 -0.097 0.283 -0.066 -0.035 0.101 -0.062 -0.032 0.094 12 N 14 0.098 -0.5838 0.8059 0.8961 0.4041 0.1837 -0.4329 0.7042 0.5628 -0.0029 -0.0026 0.0055 -1.545 -1.41 2.955 -0.551 -0.503 1.054 -0.515 -0.47 0.986 13 H 1 0.7898 0.0658 -0.6099 0.601 0.1161 0.7908 -0.1228 0.9911 -0.0521 -0.0073 -0.0061 0.0134 -3.887 -3.254 7.141 -1.387 -1.161 2.548 -1.296 -1.086 2.382 14 H 1 0.0855 -0.665 0.7419 -0.3445 0.679 0.6483 0.9349 0.311 0.171 -0.0011 -9.0E-4 0.0019 -0.141 -0.12 0.261 -0.05 -0.043 0.093 -0.047 -0.04 0.087 15 C 13 -0.4597 0.7525 0.4716 -0.0381 -0.5472 0.8361 0.8873 0.3664 0.2802 -6.0E-4 -5.0E-4 0.0011 -0.076 -0.071 0.148 -0.027 -0.025 0.053 -0.025 -0.024 0.049 16 C 13 -0.1243 0.8413 -0.5261 -0.0576 0.5232 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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 19.2588 24.6325 35.0513 43.7959 49.0177 52.9607 58.6907 65.4898 96.7915 108.4402 114.8646 118.4417 143.4484 156.0903 162.3366 166.6312 176.2639 182.6416 193.0570 198.8672 208.1662 219.9577 237.5576 268.5096 288.4548 303.8747 370.3501 386.1422 390.5608 394.4061 395.7330 443.9473 474.6442 531.6372 546.2656 554.2666 571.9899 596.6344 623.5159 649.0638 706.0858 715.4035 752.9669 773.4514 778.6279 783.8135 795.9604 843.6075 857.4775 873.7405 894.4020 906.3269 913.7988 925.7454 927.7519 928.6022 949.3784 960.9847 996.4092 1006.9645 1011.7945 1036.6807 1069.2980 1088.1173 1093.2547 1106.8898 1144.5265 1177.7242 1196.0639 1205.8683 1208.4075 1224.4550 1242.8924 1246.6788 1302.9433 1305.6920 1312.7623 1324.8670 1334.1385 1353.6762 1375.1700 1395.4702 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4556.14 4566.25 4577.42 4683.73 4684.27 0.321963 0.347291 0.348235 0.262015 -2448.953728 -2448.928399 -2448.927455 -2449.013676 217.928 89.957 181.466 0.000 0.000 1.377 0.889 2.981 44.418 0.889 2.981 36.390 216.151 83.995 99.280 1 0.593 1.986 6.709 2 0.593 1.985 6.221 3 0.594 1.982 5.521 4 0.595 1.980 5.080 5 0.595 1.978 4.857 6 0.596 1.976 4.704 7 0.596 1.974 4.501 8 0.597 1.971 4.285 9 0.603 1.951 3.518 10 0.606 1.942 3.297 11 0.608 1.937 3.185 12 0.609 1.934 3.126 13 0.616 1.910 2.757 14 0.620 1.896 2.597 15 0.622 1.889 2.522 16 0.624 1.884 2.473 17 0.628 1.872 2.368 18 0.630 1.863 2.301 19 0.635 1.850 2.198 20 0.637 1.841 2.144 21 0.641 1.828 2.060 22 0.647 1.811 1.959 23 0.656 1.783 1.821 24 0.673 1.731 1.606 25 0.685 1.695 1.483 26 0.695 1.666 1.395 27 0.742 1.533 1.078 28 0.755 1.500 1.015 29 0.758 1.490 0.998 30 0.761 1.482 0.983 31 0.762 1.479 0.978 32 0.803 1.374 0.814 33 0.831 1.306 0.725 34 0.887 1.180 0.584 35 0.901 1.148 0.552 36 0.910 1.130 0.535 37 0.928 1.092 0.500 38 0.954 1.039 0.455 0.375194e+28 27.574256 63.492070 0.223883e+12 11.350022 26.134391 0.200000e+01 0.301030 0.693147 0.418492e+09 8.621687 19.852168 0.200224e+08 7.301516 16.812363 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3615 -5.2095 3.6743 7.2068 -151.8646 -190.9294 -180.5099 1.6161 -6.3928 11.3357 22.5701 -16.4948 -6.0753 1.6161 -6.3928 11.3357 -48.7575 89.6727 -4.0948 0.2389 38.7314 16.5883 -12.4265 39.4042 -1.5496 4.8064 -8440.7661 -4502.1107 -1799.3847 -54.2916 -24.8332 -49.7814 14.7108 -44.6206 -42.1850 -2143.1736 -1685.6180 -1044.6544 21.9625 -19.4385 -12.5452 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -2449.2756903 0.754647 0. 0.750017 2.492E-9 6.004E-6 0.3219628 0.3472909 -2448.9283994 -2448.9274553 -2449.0136758 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AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,42,41,40,39,11,10,12;27,31,35,26/E:(4,5)(7,8)(14,15);(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,17.2;4.3/rA:42nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3CHHHCHHHCHHHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s27;s27;s26;s31;s31;s31;s26;s35;s35;s35;s23;s17;s16;s20;/rC:-.7575,-.2488,.1593;-1.757,.6357,-1.5974;-3.0185,.718,-2.3866;-3.8438,-.4564,-1.7953;-3.2231,-.8014,-.4196;-3.499,1.6914,-2.2113;-2.8383,.6207,-3.4647;-3.7676,-1.3304,-2.4576;-3.1114,-1.8794,-.2401;-1.9108,-.1878,-.5223;-.5591,1.1255,-1.6494;.0435,.5718,-.5507;-4.9074,-.204,-1.7027;-3.7664,-.3546,.4236;1.4251,.7833,-.3189;2.373,.0356,-1.0282;1.8679,1.7189,.6206;3.7351,.2177,-.81;3.2248,1.9125,.8558;4.1443,1.1558,.1338;4.4628,-.3726,-1.3651;3.5567,2.6408,1.5944;-.4258,-1.0957,1.4686;.6642,-.8087,1.9168;-1.3511,-1.0033,2.253;-3.5829,2.4989,.5936;-2.7605,3.5464,-.0852;-2.8416,4.5226,.4366;-1.6905,3.2854,-.094;-3.0807,3.7217,-1.1248;-5.0392,2.4008,.2705;-5.2359,2.5342,-.8064;-5.4683,1.4349,.5844;-5.6272,3.1849,.7916;-3.0984,1.9714,1.9052;-3.2334,2.7194,2.7138;-3.6425,1.0683,2.2236;-2.0238,1.7312,1.8825;-.3651,-3.2604,.7138;.7205,2.6516,1.5191;1.8486,-1.1313,-2.1865;5.8382,1.3888,.4178; Gaussian 16 20-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C15H19BCl3IN3)] 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 0 466.25506999999993 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,42,41,40,39,11,10,12;27,31,35,26/E:(4,5)(7,8)(14,15);(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,17.2;4.3/rA:42nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3CHHHCHHHCHHHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s27;s27;s26;s31;s31;s31;s26;s35;s35;s35;s23;s17;s16;s20;/rC:-.7575,-.2488,.1593;-1.757,.6357,-1.5974;-3.0185,.718,-2.3866;-3.8438,-.4564,-1.7953;-3.2231,-.8014,-.4196;-3.499,1.6914,-2.2113;-2.8383,.6207,-3.4646;-3.7676,-1.3304,-2.4576;-3.1114,-1.8794,-.2401;-1.9108,-.1878,-.5223;-.5591,1.1255,-1.6494;.0435,.5718,-.5507;-4.9074,-.204,-1.7027;-3.7664,-.3546,.4236;1.4251,.7833,-.3189;2.373,.0356,-1.0282;1.8679,1.7189,.6206;3.7351,.2177,-.81;3.2248,1.9125,.8558;4.1443,1.1558,.1338;4.4628,-.3726,-1.3651;3.5567,2.6408,1.5944;-.4258,-1.0957,1.4686;.6642,-.8087,1.9168;-1.3511,-1.0033,2.253;-3.5829,2.4989,.5936;-2.7605,3.5464,-.0852;-2.8416,4.5226,.4366;-1.6905,3.2854,-.094;-3.0807,3.7217,-1.1248;-5.0392,2.4008,.2705;-5.2359,2.5342,-.8064;-5.4683,1.4349,.5844;-5.6272,3.1849,.7916;-3.0984,1.9714,1.9052;-3.2334,2.7194,2.7138;-3.6425,1.0683,2.2236;-2.0238,1.7312,1.8825;-.3651,-3.2604,.7138;.7205,2.6516,1.5191;1.8486,-1.1313,-2.1865;5.8382,1.3888,.4178; chk=4tay_tBuI_add2.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 35 35 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 3 3 3 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 14.2400000 14.2400000 14.2400000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4tay_tBuI_add2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1172 A 1031 A 1031 1608 1172 106 105 2773.2041054511 42 42 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0451636882 0.000000 2.206266 0.000000 3.539554 1.490278 0.000000 3.659089 2.363623 1.552388 0.000000 2.592209 2.366868 2.493867 1.548194 0.000000 4.111018 2.127444 1.099627 2.214761 3.082315 0.000000 4.268354 2.157751 1.097356 2.226634 3.382711 1.775900 0.000000 4.132633 2.940726 2.182169 1.099201 2.174812 3.043675 2.384173 0.000000 2.891228 3.162696 3.370802 2.231572 1.098506 4.097153 4.089341 2.376846 0.000000 1.341001 1.363008 2.350138 2.330126 1.452333 2.984441 3.189284 2.915289 2.093507 0.000000 2.280218 1.295233 2.599715 3.648747 3.510307 3.046226 2.957209 4.120584 4.186872 2.195924 0.000000 1.348760 2.083684 3.573246 4.209253 3.545932 4.069530 4.098616 4.666836 4.007311 2.096907 1.369964 0.000000 4.548656 3.262063 2.210331 1.096992 2.199977 2.415567 2.840023 1.771318 2.858534 3.220745 4.547332 5.142019 0.000000 3.022345 3.017124 3.099476 2.222581 1.098101 3.346710 4.114721 3.041955 1.787309 2.089477 4.095710 4.040178 2.417727 0.000000 2.461204 3.432486 4.901527 5.610492 4.911883 5.352831 5.300787 6.000421 5.260762 3.480233 2.413287 1.416713 6.556615 5.366336 0.000000 3.360208 4.212006 5.601716 6.283239 5.690945 6.214674 5.782404 6.451024 5.862333 4.319297 3.189147 2.437609 7.315443 6.320767 1.400199 0.000000 3.313239 4.385557 5.824290 6.572105 5.775138 6.068347 6.328035 7.108620 6.203408 4.384059 3.375667 2.452777 7.416183 6.006979 1.397980 2.409824 0.000000 4.619560 5.563969 6.953205 7.672341 7.043208 7.514518 7.100638 7.835889 7.183103 5.667680 4.468591 3.717543 8.698641 7.623739 2.428379 1.391427 2.790430 0.000000 4.584206 5.697955 7.135734 7.912339 7.111031 7.393633 7.556193 8.389761 7.465037 5.716988 4.605716 3.727725 8.783918 7.362282 2.427790 2.792455 1.390635 2.430549 0.000000 5.099127 6.171937 7.605901 8.374382 7.642962 8.012918 7.873474 8.688726 7.873836 6.236917 5.030109 4.198299 9.335630 8.058809 2.781699 2.396346 2.395009 1.392143 1.392663 0.000000 5.439781 6.305332 7.629136 8.318219 7.755732 8.268480 7.661695 8.357697 7.804214 6.431754 5.248302 4.591904 9.377800 8.421431 3.414444 2.155840 3.879572 1.089151 3.418598 2.164227 0.000000 5.387166 6.514865 7.923308 8.709206 7.865761 8.072685 8.400638 9.264658 8.262022 6.509535 5.455035 4.606975 9.518615 7.998189 3.413947 3.881498 2.156401 3.418176 1.089052 2.164222 4.319695 0.000000 1.594235 3.764416 4.987417 4.769150 3.387743 5.545730 5.753557 5.161195 3.278168 2.644461 3.830586 2.660541 5.562069 3.577873 3.186160 3.917530 3.728590 4.922369 4.769871 5.266564 5.696633 5.462380 0.000000 2.328801 4.505353 5.866158 5.850263 4.535347 6.373702 6.578014 6.248841 4.478122 3.600662 4.237303 2.894703 6.671421 4.697423 2.848109 3.507971 3.085085 4.233105 3.884235 4.376022 5.038961 4.513252 1.212953 0.000000 2.303317 4.204445 5.221981 4.785581 3.269256 5.639659 6.127072 5.304396 3.175204 2.946289 4.515277 3.505236 5.378978 3.098623 4.184961 5.070944 4.520749 6.061502 5.602922 6.273125 6.876816 6.148138 1.216576 2.052352 0.000000 3.965017 3.406762 3.517342 3.809054 3.471026 2.920071 4.533386 4.899727 4.481805 3.355495 4.007575 4.263091 3.785907 2.864420 5.371777 6.646098 5.506397 7.792723 6.837906 7.856519 8.764468 7.210801 4.863573 5.543300 4.472130 0.000000 4.298268 3.430106 3.655480 4.485546 4.385057 2.916610 4.470594 5.515872 5.439265 3.854437 3.626766 4.114262 4.614183 4.060535 5.020812 6.290268 5.025939 7.334703 6.275239 7.310213 8.317036 6.599124 5.423493 5.890884 5.305949 1.494746 0.000000 5.214102 4.519031 4.740986 5.547671 5.405900 3.931863 5.517694 6.594798 6.443304 4.896279 4.593647 4.990739 5.584383 4.964115 5.723483 7.033558 5.483987 7.958574 6.617346 7.760805 8.975746 6.769058 6.202179 6.550094 6.004717 2.160925 1.109939 0.000000 3.664059 3.047209 3.689324 4.640296 4.376844 3.208522 4.447396 5.586248 5.358663 3.506390 2.892121 3.252524 5.011214 4.222178 4.002272 5.286383 3.953086 6.273773 5.191042 6.215467 7.270497 5.549725 4.820341 5.133141 4.900690 2.161618 1.101411 1.771243 0.000000 4.776115 3.390979 3.258549 4.299828 4.579968 2.340405 3.892263 5.269860 5.670607 4.125015 3.657044 4.473503 4.368311 4.414060 5.439302 6.583266 5.616634 7.670198 6.852383 7.769725 8.586380 7.253814 6.081308 6.618137 6.060298 2.168081 1.101874 1.771106 1.784832 0.000000 5.036412 4.168592 3.738280 3.722908 3.745468 3.005756 4.686542 4.793851 4.721954 4.137150 5.038187 5.463804 3.270477 3.039003 6.689561 7.888004 6.949473 9.106063 8.299012 9.268471 10.032689 8.700532 5.911399 6.748253 5.396330 1.494903 2.575061 3.059225 3.482646 2.743570 0.000000 5.360348 4.041314 3.272905 3.443715 3.914958 2.387580 4.059031 4.451594 4.930845 4.306495 4.956540 5.638103 2.899818 3.466561 6.904457 8.011656 7.291422 9.265191 8.644767 9.527402 10.140331 9.115086 6.441185 7.307580 6.079918 2.166501 2.769857 3.351373 3.693450 2.481213 1.102814 0.000000 5.020691 4.378701 3.916919 3.446637 3.324199 3.429299 4.896414 4.448968 4.149620 4.063740 5.402415 5.693297 2.869110 2.474806 6.982791 8.126771 7.341792 9.387651 8.710408 9.627197 10.280828 9.161049 5.710783 6.664528 5.067605 2.164907 3.498361 4.056487 4.261014 3.721762 1.102567 1.787958 0.000000 5.991990 5.213844 4.794969 4.809568 4.810147 3.972059 5.698147 5.865443 5.748090 5.187769 5.990420 6.386450 4.269061 4.015715 7.532291 8.788190 7.639010 9.950921 8.943144 10.001573 10.914003 9.234930 6.770281 7.536272 6.161307 2.165375 3.019446 3.110418 4.036296 3.231934 1.110039 1.769300 1.769363 0.000000 3.668434 3.981436 4.471759 4.488172 3.620605 4.145427 5.543209 5.512136 4.408075 3.459065 4.449551 4.226326 4.584939 2.837556 5.178838 6.502941 5.135965 7.559363 6.409932 7.500657 8.565140 6.695906 4.091590 4.678246 3.467450 1.494358 2.560482 2.954829 2.775862 3.499244 2.573545 3.498318 2.765610 3.017800 0.000000 4.633172 5.010858 5.483250 5.548953 4.713255 5.038306 6.537151 6.590143 5.467137 4.546818 5.360048 5.099764 5.554665 3.870253 5.886267 7.255175 5.604123 8.199740 6.768436 7.970728 9.242878 6.882248 4.897861 5.317324 4.196944 2.160097 2.956673 2.930960 3.253436 3.970286 3.054855 4.054172 3.343487 3.105066 1.109795 0.000000 3.784059 4.282819 4.665375 4.303110 3.264660 4.480803 5.762222 5.261442 3.878181 3.480839 4.950813 4.640012 4.316745 2.297792 5.676790 6.915667 5.775587 8.022114 7.052867 8.062817 8.980603 7.395757 3.949690 4.707877 3.089123 2.169592 3.499914 3.970805 3.754643 4.309116 2.746113 3.724092 2.480913 3.235707 1.101446 1.770335 0.000000 2.914341 3.658061 4.499034 4.650226 3.626588 4.351739 5.521678 5.590243 4.327203 3.078669 3.871228 3.396814 4.991378 3.084757 4.199962 5.538854 4.091189 6.534873 5.351110 6.436958 7.553098 5.661473 3.273607 3.698254 2.840294 2.163669 2.776595 3.248296 2.536398 3.758116 3.484191 4.265296 3.692899 4.035801 1.101382 1.769441 1.782145 0.000000 3.087208 4.739049 5.699110 5.124331 3.936857 6.549638 6.215972 5.035796 3.218549 3.654813 4.985767 4.056043 5.984308 4.482908 4.541169 4.625487 5.457880 5.588419 6.298124 6.338271 5.997547 7.140019 2.293273 2.918495 2.904449 6.598296 7.260001 8.172177 6.727274 7.713889 7.354725 7.720849 6.935768 8.320865 6.021802 6.927157 5.635387 5.388216 0.000000 3.527856 4.462544 5.742217 6.440309 5.588672 5.713328 6.451898 7.198108 6.189331 4.376350 3.742337 3.011239 7.085682 5.510839 2.713945 4.007849 1.730242 4.520629 2.694013 3.984863 5.609761 2.837260 3.919057 3.483503 4.264781 4.404403 3.935931 4.166623 2.969266 4.752297 5.898747 6.395297 6.376104 6.411395 3.898141 4.131022 4.694548 2.917220 6.064527 0.000000 3.615716 4.058280 5.210430 5.745593 5.380760 6.046929 5.164297 5.626228 5.380508 4.218137 3.343428 2.972354 6.836414 6.240524 2.707906 1.725802 4.000526 2.696961 4.518242 3.985571 2.843388 5.607272 4.305115 4.283021 5.473935 7.099892 6.894910 7.800353 6.034152 6.998330 8.121181 8.095037 8.234104 9.131587 7.130337 8.041670 7.378285 6.304466 4.224354 5.414284 0.000000 6.800870 7.894013 9.314297 10.101683 9.359750 9.705048 9.536520 10.389078 9.550362 7.963395 6.728111 5.931577 11.067998 9.761555 4.514990 3.991207 3.989155 2.702217 2.701142 1.733292 2.858780 2.856053 6.820156 5.817774 7.795897 9.487909 8.879537 9.228238 7.780782 9.347149 10.925333 11.200259 11.307824 11.611219 9.078257 9.451820 9.656457 8.004593 7.757807 5.385046 5.389844 0.000000 C15H19BCl3IN3(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 0 466.25506999999993 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,42,41,40,39,11,10,12;27,31,35,26/E:(4,5)(7,8)(14,15);(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,17.2;4.3/rA:42nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3CHHHCHHHCHHHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s27;s27;s26;s31;s31;s31;s26;s35;s35;s35;s23;s17;s16;s20;/rC:-.736,.2381,-.1897;-1.7742,-.6069,1.564;-3.0574,-.6845,2.3179;-3.8822,.4575,1.6656;-3.2258,.7691,.2985;-3.5178,-1.6705,2.1596;-2.911,-.5507,3.3972;-3.8389,1.3528,2.3018;-3.125,1.8426,.0882;-1.9081,.18,.4592;-.5712,-1.0757,1.6667;.0557,-.5471,.5692;-4.9386,.1854,1.5498;-3.7369,.2875,-.5457;1.4465,-.7436,.3851;2.3615,.0409,1.0978;1.9313,-1.701,-.5109;3.7321,-.1262,.9256;3.2973,-1.8802,-.6998;4.1834,-1.0867,.0246;4.434,.4927,1.4829;3.6621,-2.6258,-1.4048;-.378,1.0488,-1.5149;.729,.7652,-1.9215;-1.278,.9171,-2.3229;-3.5056,-2.5666,-.6196;-2.6882,-3.5791,.1161;-2.739,-4.5723,-.3766;-1.623,-3.3009,.1481;-3.0367,-3.7269,1.1509;-4.9722,-2.4817,-.3427;-5.199,-2.5844,.7317;-5.4062,-1.5331,-.6996;-5.5325,-3.291,-.8557;-2.99,-2.0728,-1.9324;-3.0896,-2.8478,-2.7205;-3.5379,-1.1888,-2.2952;-1.9203,-1.8148,-1.8857;-.3725,3.2367,-.8277;.8254,-2.6795,-1.4127;1.7852,1.235,2.2026;5.8883,-1.3014,-.2019; 0.1717649 0.1233772 0.0886612 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1140 1140 1140 1140 1140 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -2450.07115447702 -2450.19571246504 -0.124557988020 -2450.57987008417 -0.384157619139 -2450.58132465840 -0.001454574225 -2450.58143585797 -0.000111199566 -2450.58145172978 -0.000015871817 -2450.58145386401 -0.000002134230 -2450.58145410064 -0.000000236625 -2450.58145414118 -0.000000040547 -2450.58145414629 -0.000000005102 -2450.58145414759 -0.000000001302 -2450.58145414773 -0.000000000140 -2450.58145414775 -0.000000000025 -2450.58145415 13 0.7549 2.260062578928e+03 -1.125101789812e+04 3.767214923282e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570091890 LenY= 1568717134 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. 0.7549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C H H H H N N N H H C C C C C C H H B H H C C H H H C H H H C H H H I Cl Cl Cl 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 35 35 35 -0.00015 0.00065 0.00159 0.00011 0.00154 0.00026 0.00037 -0.00002 0.00024 0.00211 0.00006 0.00038 -0.00001 0.00017 -0.00007 0.00013 0.00017 0.00001 0.00008 0.00002 0.00000 -0.00000 0.00015 -0.00001 0.00013 0.09942 -0.02514 0.02607 0.00800 0.00386 -0.02565 0.00591 0.00597 0.02732 -0.02512 0.02611 0.00399 0.00782 -0.00000 0.00163 -0.00001 0.00000 -0.16868 0.72999 1.79053 0.12541 1.73479 1.14473 1.65823 -0.06988 1.06978 0.68075 0.01899 0.12342 -0.06029 0.75074 -0.08224 0.14564 0.18623 0.01093 0.08993 0.01865 0.00846 -0.00028 0.20989 -0.02862 0.56416 111.77050 -28.26181 116.54986 35.74305 17.23637 -28.83996 26.43500 26.66363 122.13902 -28.23666 116.69576 17.83973 34.95212 -0.00009 0.71643 -0.00343 0.00074 -0.06019 0.26048 0.63891 0.04475 0.61902 0.40847 0.59170 -0.02494 0.38172 0.24291 0.00678 0.04404 -0.02151 0.26788 -0.02935 0.05197 0.06645 0.00390 0.03209 0.00666 0.00302 -0.00010 0.07489 -0.01021 0.20131 39.88250 -10.08452 41.58789 12.75401 6.15036 -10.29081 9.43267 9.51425 43.58224 -10.07554 41.63995 6.36566 12.47179 -0.00003 0.25564 -0.00122 0.00026 -0.05626 0.24350 0.59726 0.04183 0.57866 0.38184 0.55313 -0.02331 0.35684 0.22707 0.00633 0.04117 -0.02011 0.25042 -0.02743 0.04858 0.06212 0.00365 0.03000 0.00622 0.00282 -0.00009 0.07001 -0.00955 0.18819 37.28263 -9.42713 38.87685 11.92260 5.74943 -9.61997 8.81777 8.89403 40.74119 -9.41874 38.92551 5.95069 11.65877 -0.00003 0.23897 -0.00114 0.00025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 0.001627 0.000044 -0.004282 -0.002493 -0.004378 -0.006303 -0.001668 -0.001306 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 CECILIA 2025-06-20T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-2450.5814541 S2=0.754858 S2-1=0. 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