Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 13-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 44 44 94 95 457 (5D, 7F) def2SVP 126 126 C1[X(C21H19BIN2)] C1[X(C21H19BIN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 417.9535699999999 0 2 AuxInfo=1/0/N:15,26,11,13,22,24,9,10,20,21,1,2,8,19,7,30,5,6;36,35,37,34,38,33,44/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:44nC3C3HHNNC3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHBHHC3C3C3C3C3C3HHHHHI/rB:s1;s1;s2;s1;s2;s5s6;s5;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s6;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s7;s30;s30;;s33;s34;s35;s36;s33s37;s34;s35;s36;s37;s38;s33;/rC:.6771,-2.4201,-1.2251;-.677,-2.4202,-1.2251;1.3955,-3.0398,-1.7525;-1.3953,-3.0399,-1.7525;1.075,-1.392,-.3901;-1.0749,-1.3921,-.3901;.0001,-.7511,.1269;2.4504,-1.1184,-.0912;3.203,-2.1066,.542;3.0193,.0991,-.4541;4.5487,-1.8716,.8127;2.73,-3.0473,.8318;4.3628,.3283,-.1678;2.4058,.8649,-.9318;5.1284,-.6534,.4601;5.1424,-2.6399,1.3118;4.8113,1.2858,-.4389;6.1814,-.4668,.6803;-2.4502,-1.1185,-.0912;-3.0192,.0989,-.4541;-3.2028,-2.1067,.5421;-4.3628,.3281,-.1679;-2.4058,.8647,-.9319;-4.5486,-1.8718,.8128;-2.7298,-3.0473,.832;-5.1283,-.6536,.4601;-4.8113,1.2855,-.439;-5.1422,-2.64,1.3119;-6.1813,-.4671,.6803;0,.4568,1.1798;-1.0256,.4502,1.828;1.0256,.4503,1.828;.0812,5.816,-2.7303;1.3119,6.1473,-3.2979;1.4357,7.3023,-4.0698;.3282,8.126,-4.2754;-.9023,7.7944,-3.7083;-1.0257,6.6395,-2.9353;2.1845,5.4982,-3.1354;2.4058,7.5639,-4.5167;.426,9.0366,-4.8841;-1.7753,8.4434,-3.8701;-1.9958,6.3784,-2.4882;-.1047,4.0773,-1.5672; /usr/local/CompChem/Gaussian/g16/g16 Output=2Ph_BH2_PhI_add1.log chk=2Ph_BH2_PhI_add1.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 12 12 1 1 14 14 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 12 12 12 12 12 12 1 1 1 1 1 127 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 0 1 1 2 2 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 0 0 0 0 0 0 1 1 1 1 1 5 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 5 5 6 6 7 8 8 9 9 10 10 11 11 13 13 14 15 19 19 20 20 21 21 22 22 23 24 24 26 30 30 33 33 33 34 34 35 35 36 36 37 37 38 2 3 5 4 6 7 8 7 19 30 9 10 11 12 13 14 15 16 15 17 44 18 20 21 22 23 24 25 26 27 44 26 28 29 31 32 34 38 44 35 39 36 40 37 41 38 42 43 1.3541 1.0855 1.383 1.0855 1.383 1.3541 1.4338 1.3541 1.4338 1.6024 1.3943 1.3919 1.3927 1.092 1.3927 1.0913 1.3944 1.0917 1.3943 1.0915 4.1263 1.0919 1.3919 1.3943 1.3927 1.0913 1.3927 1.092 1.3943 1.0915 4.0025 1.3944 1.0917 1.0919 1.2133 1.2133 1.3952 1.3948 2.1 1.3947 1.0997 1.3954 1.0997 1.3948 1.0997 1.3951 1.0998 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 7 2 2 7 5 5 6 5 5 9 8 8 11 8 8 13 9 9 15 10 10 15 10 11 11 13 6 6 20 19 19 22 19 19 24 20 20 26 20 21 21 26 22 22 24 7 7 31 34 34 38 33 33 35 34 34 36 35 35 37 36 36 38 33 33 37 14 14 23 1 1 1 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 24 24 24 26 26 26 30 30 30 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 44 44 44 3 5 5 4 6 6 7 8 8 7 19 19 6 30 30 9 10 10 11 12 12 13 14 14 15 16 16 15 17 17 44 13 18 18 20 21 21 22 23 23 24 25 25 26 27 27 44 26 28 28 24 29 29 31 32 32 38 44 44 35 39 39 36 40 40 37 41 41 38 42 42 37 43 43 23 33 33 131.4377 106.7226 121.827 131.4378 106.7225 121.827 110.7306 122.9401 126.2671 110.7307 122.9404 126.2666 105.0932 127.4218 127.4209 118.5015 120.3069 121.1783 119.3581 119.8207 120.8156 118.9914 119.8745 121.1153 119.9977 119.7087 120.2897 120.421 119.322 120.2569 162.888 120.0497 119.9464 120.0033 120.3066 118.5017 121.1784 118.9913 119.8743 121.1155 119.3581 119.8206 120.8157 120.4209 119.3222 120.2568 162.921 119.9977 119.7086 120.2897 120.0498 120.0033 119.9464 110.2997 110.3001 115.412 119.9985 120.0008 120.0008 120.0086 119.9808 120.0106 119.9942 120.0128 119.993 119.994 119.9811 120.0249 120.0047 120.0113 119.984 120.0 120.008 119.992 72.5685 132.5322 143.45 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 2 2 3 3 1 1 4 4 1 1 8 8 1 1 7 7 2 2 19 19 2 2 7 7 5 5 6 6 5 5 10 10 5 5 9 9 8 8 12 12 8 8 14 14 8 13 9 9 16 16 10 10 17 17 10 10 6 6 21 21 6 6 20 20 19 19 23 23 19 22 19 19 25 25 20 20 27 27 20 20 21 21 28 28 38 38 44 44 34 34 44 44 34 34 38 38 33 33 39 39 34 34 40 40 35 35 41 41 36 36 42 42 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 24 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 19 19 19 19 30 30 30 30 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 15 15 15 15 15 15 15 15 44 44 20 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 24 26 26 26 26 44 44 26 26 26 26 34 34 34 34 38 38 38 38 44 44 44 44 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 4 6 4 6 7 8 7 8 7 19 7 19 6 30 6 30 9 10 9 10 5 30 5 30 20 21 20 21 31 32 31 32 11 12 11 12 13 14 13 14 15 16 15 16 15 17 15 17 44 44 13 18 13 18 11 18 11 18 23 33 22 23 22 23 24 25 24 25 26 27 26 27 44 44 26 28 26 28 24 29 24 29 14 33 22 29 22 29 35 39 35 39 37 43 37 43 14 23 14 23 36 40 36 40 37 41 37 41 38 42 38 42 33 43 33 43 -0.0002 -178.6893 178.6903 0.0011 -0.1289 177.164 178.7156 -3.9914 0.127 -177.1657 -178.7164 3.9909 0.2019 177.4441 -176.9802 0.262 -61.0599 117.6259 115.7995 -65.5147 -0.2012 -177.4434 176.9808 -0.2615 -117.6232 61.0626 65.5176 -115.7966 -152.6507 -23.9923 23.996 152.6545 178.5157 -2.3377 -0.1581 178.9885 -179.0627 2.5014 -0.4126 -178.8485 0.4775 179.7539 -178.6604 0.6161 0.6679 -179.2457 179.0836 -0.83 89.1841 -89.2178 -0.2248 179.4862 -179.4971 0.214 -0.3553 179.9338 179.5575 -0.1534 -85.2524 126.0322 179.0624 -2.5026 0.4123 178.8473 -178.5158 2.3377 0.1581 -178.9884 -0.6675 179.2459 -179.0824 0.831 -97.2774 81.1237 -0.477 -179.7539 178.6608 -0.6161 0.3553 -179.9339 -179.5573 0.1536 92.9894 -126.9939 0.2244 -179.4866 179.4971 -0.2139 0.0323 179.9532 -179.9677 -0.0468 0.0149 179.9892 -179.9851 -0.0108 -10.671 -134.3722 169.329 45.6278 -0.0568 179.9619 -179.9777 0.041 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9995 -179.9563 0.0311 -0.0376 179.9881 179.975 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 483 A 457 A 800 483 2060.1570122201 44 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 39 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00019 0.00105 0.00297 0.00316 0.00366 0.00782 0.01090 0.01167 0.01366 0.01587 0.01600 0.01688 0.01744 0.01903 0.01928 0.02003 0.02044 0.02104 0.02146 0.02153 0.02155 0.02156 0.02157 0.02159 0.02161 0.02163 0.02164 0.02167 0.02170 0.02171 0.02174 0.02175 0.02177 0.02178 0.02178 0.02184 0.02202 0.02212 0.02237 0.02459 0.03350 0.03719 0.04325 0.05839 0.11050 0.12638 0.14170 0.15898 0.15959 0.15980 0.15993 0.15998 0.15999 0.15999 0.16000 0.16000 0.16002 0.16004 0.16008 0.16025 0.16026 0.16093 0.16228 0.16867 0.20256 0.21228 0.21815 0.21939 0.21969 0.21997 0.22038 0.22369 0.22862 0.22945 0.23451 0.23518 0.23749 0.23792 0.24009 0.24391 0.25603 0.27302 0.28118 0.33711 0.33720 0.33721 0.33741 0.34253 0.34499 0.34581 0.34584 0.34599 0.34600 0.34620 0.34623 0.34642 0.34643 0.35306 0.35342 0.35443 0.38860 0.40423 0.41329 0.41724 0.42207 0.42363 0.42423 0.42445 0.43331 0.43577 0.46337 0.46442 0.46497 0.46529 0.46576 0.46602 0.46616 0.46747 0.46862 0.47024 0.47063 0.47421 0.49374 0.52765 0.53409 -3.02925091e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.55508 2.05173 2.61364 2.05173 2.61361 2.62914 2.68272 2.62910 2.68276 2.85136 2.63894 2.63803 2.63332 2.06365 2.62937 2.06076 2.63342 2.06350 2.63676 2.06324 5.91501 2.06335 2.63800 2.63894 2.62941 2.06078 2.63331 2.06365 2.63674 2.06324 5.91572 2.63344 2.06350 2.06335 2.28205 2.28204 2.63786 2.63780 3.99864 2.63571 2.06296 2.63432 2.06418 2.63422 2.06347 2.63594 2.06415 2.06289 2.27909 1.87808 2.12479 2.27911 1.87806 2.12479 1.92862 2.15041 2.20333 1.92865 2.15043 2.20326 1.81056 2.23443 2.23424 2.08092 2.10288 2.09906 2.09085 2.08720 2.10504 2.08670 2.08813 2.10836 2.09689 2.08779 2.09841 2.10227 2.08322 2.09767 2.82003 2.09050 2.09626 2.09643 2.10289 2.08089 2.09908 2.08667 2.08829 2.10823 2.09086 2.08715 2.10508 2.10228 2.08321 2.09767 2.81823 2.09687 2.08780 2.09842 2.09051 2.09642 2.09626 2.08132 2.08141 2.11971 2.10231 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0.00001 0.00031 0.00029 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00058 -0.00011 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00038 -0.00035 0.00037 -0.00035 0.00000 0.00000 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 -0.00001 2.55508 2.05173 2.61364 2.05173 2.61361 2.62912 2.68272 2.62910 2.68276 2.85135 2.63894 2.63803 2.63332 2.06365 2.62938 2.06076 2.63342 2.06350 2.63676 2.06324 5.91506 2.06335 2.63800 2.63893 2.62940 2.06078 2.63331 2.06365 2.63675 2.06324 5.91508 2.63343 2.06350 2.06335 2.28205 2.28204 2.63785 2.63781 3.99865 2.63571 2.06296 2.63432 2.06418 2.63422 2.06347 2.63594 2.06415 2.06289 2.27910 1.87808 2.12479 2.27911 1.87806 2.12478 1.92862 2.15041 2.20332 1.92864 2.15044 2.20325 1.81057 2.23443 2.23424 2.08091 2.10289 2.09906 2.09086 2.08719 2.10504 2.08669 2.08820 2.10830 2.09689 2.08779 2.09842 2.10228 2.08322 2.09767 2.82001 2.09050 2.09626 2.09642 2.10286 2.08092 2.09909 2.08668 2.08824 2.10827 2.09084 2.08716 2.10509 2.10226 2.08322 2.09767 2.81844 2.09688 2.08780 2.09841 2.09051 2.09642 2.09625 2.08133 2.08146 2.11966 2.10232 2.09089 2.08998 2.08630 2.10113 2.09575 2.10100 2.08466 2.09753 2.08952 2.09688 2.09679 2.10140 2.09751 2.08428 2.08584 2.10138 2.09596 1.65511 2.14715 2.14685 0.00008 -3.08788 3.08798 0.00002 0.02364 3.12368 3.11729 -0.06585 -0.02368 -3.12347 -3.11738 0.06601 -0.03652 3.01489 -3.13501 -0.08359 -0.91145 2.20301 2.18188 -0.98684 0.03653 -3.01489 3.13477 0.08334 -2.20205 0.91247 0.98808 -2.18058 -3.06560 0.03518 -0.03527 3.06552 3.10758 -0.04865 -0.00694 3.12002 -3.11960 0.02155 -0.00542 3.13573 0.01329 3.14054 -3.11351 0.01374 0.01151 -3.13782 -3.12964 0.00422 1.15287 -1.98917 -0.00727 3.13268 -3.13443 0.00552 -0.00520 3.13803 -3.13899 0.00425 -1.14173 2.78552 3.11967 -0.02145 0.00542 -3.13569 -3.10765 0.04855 0.00693 -3.12005 -0.01151 3.13782 3.12960 -0.00425 -1.15496 1.98711 -0.01330 -3.14055 3.11353 -0.01372 0.00520 -3.13803 3.13899 -0.00424 1.14356 -2.78350 0.00728 -3.13268 3.13444 -0.00552 0.00001 -3.14158 -3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00000 1.07056 -1.07300 -2.07104 2.06858 -0.00001 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 -0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001154 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.679698e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 5 5 6 6 7 8 8 9 9 10 10 11 11 13 13 14 15 19 19 20 20 21 21 22 22 23 24 24 26 30 30 33 33 33 34 34 35 35 36 36 37 37 38 2 3 5 4 6 7 8 7 19 30 9 10 11 12 13 14 15 16 15 17 44 18 20 21 22 23 24 25 26 27 44 26 28 29 31 32 34 38 44 35 39 36 40 37 41 38 42 43 1.3521 1.0857 1.3831 1.0857 1.3831 1.3913 1.4196 1.3913 1.4197 1.5089 1.3965 1.396 1.3935 1.092 1.3914 1.0905 1.3935 1.092 1.3953 1.0918 3.1301 1.0919 1.396 1.3965 1.3914 1.0905 1.3935 1.092 1.3953 1.0918 3.1305 1.3936 1.092 1.0919 1.2076 1.2076 1.3959 1.3959 2.116 1.3948 1.0917 1.394 1.0923 1.394 1.0919 1.3949 1.0923 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 7 2 2 7 5 5 6 5 5 9 8 8 11 8 8 13 9 9 15 10 10 15 10 11 11 13 6 6 20 19 19 22 19 19 24 20 20 26 20 21 21 26 22 22 24 7 7 31 34 34 38 33 33 35 34 34 36 35 35 37 36 36 38 33 33 37 14 14 23 1 1 1 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 24 24 24 26 26 26 30 30 30 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 44 44 44 3 5 5 4 6 6 7 8 8 7 19 19 6 30 30 9 10 10 11 12 12 13 14 14 15 16 16 15 17 17 44 13 18 18 20 21 21 22 23 23 24 25 25 26 27 27 44 26 28 28 24 29 29 31 32 32 38 44 44 35 39 39 36 40 40 37 41 41 38 42 42 37 43 43 23 33 33 130.5822 107.6059 121.7417 130.5832 107.6051 121.7416 110.5016 123.2094 126.2413 110.5034 123.2104 126.2377 103.7376 128.0236 128.0123 119.228 120.4863 120.2674 119.797 119.5879 120.6098 119.5589 119.6413 120.7999 120.1431 119.6217 120.2301 120.4512 119.3596 120.1877 161.5758 119.7768 120.1068 120.1164 120.4867 119.2264 120.2686 119.5574 119.6502 120.7924 119.7973 119.5851 120.6122 120.4516 119.3591 120.1878 161.4727 120.1421 119.6222 120.2306 119.7772 120.116 120.1067 119.2506 119.2562 121.4506 120.4537 119.7962 119.7501 119.5365 120.3861 120.0774 120.3782 119.4422 120.1796 119.7207 120.1424 120.1369 120.4013 120.1782 119.4205 119.5097 120.4004 120.0899 94.8175 123.021 122.9917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 5 2 2 3 3 1 1 4 4 1 1 8 8 1 1 7 7 2 2 19 19 2 2 7 7 5 5 6 6 5 5 10 10 5 5 9 9 8 8 12 12 8 8 14 14 8 13 9 9 16 16 10 10 17 17 10 10 6 6 21 21 6 6 20 20 19 19 23 23 19 22 19 19 25 25 20 20 27 27 20 20 21 21 28 28 38 38 44 44 34 34 44 44 34 34 38 38 33 33 39 39 34 34 40 40 35 35 41 41 36 36 42 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 24 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 19 19 19 19 30 30 30 30 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 15 15 15 15 15 15 15 15 44 44 20 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 24 26 26 26 26 44 44 26 26 26 26 34 34 34 34 38 38 38 38 44 44 44 44 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 4 6 4 6 7 8 7 8 7 19 7 19 6 30 6 30 9 10 9 10 5 30 5 30 20 21 20 21 31 32 31 32 11 12 11 12 13 14 13 14 15 16 15 16 15 17 15 17 44 44 13 18 13 18 11 18 11 18 23 33 22 23 22 23 24 25 24 25 26 27 26 27 44 44 26 28 26 28 24 29 24 29 14 33 22 29 22 29 35 39 35 39 37 43 37 43 14 23 14 23 36 40 36 40 37 41 37 41 38 42 38 42 33 43 33 0.005 -176.9249 176.9309 0.0009 1.3544 178.9854 178.6093 -3.7597 -1.3559 -178.9633 -178.6146 3.7781 -2.0919 172.7398 -179.6344 -4.8027 -52.2229 126.2212 125.0257 -56.5303 2.0925 -172.7399 179.6105 4.7781 -126.1669 52.2818 56.612 -124.9394 -175.6419 2.0185 -2.0186 175.6418 178.051 -2.7883 -0.3966 178.7642 -178.7394 1.235 -0.3115 179.6629 0.7616 179.9396 -178.3904 0.7875 0.6598 -179.7837 -179.3144 0.2422 66.1209 -113.905 -0.4171 179.4888 -179.5901 0.3159 -0.2978 179.7963 -179.8506 0.2434 -65.4996 159.5499 178.7425 -1.229 0.3101 -179.6615 -178.0542 2.7832 0.3979 -178.7647 -0.659 179.7844 179.3122 -0.2444 -66.1921 113.8368 -0.762 -179.9402 178.3918 -0.7864 0.2979 -179.7957 179.8508 -0.2428 65.554 -159.4764 0.4168 -179.4896 179.59 -0.3164 0.0007 -179.9993 -179.9995 0.0004 -0.0005 179.999 -180.0003 -0.0007 61.3171 -61.4586 -118.6831 118.5411 -0.0005 -180.0 179.9995 0.0001 0.0001 179.9998 179.9995 -0.0007 0.0001 -179.9998 -179.9996 0.0005 0.0001 -179.9995 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0297360510 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.9535699999999 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12.398385 8.384869 10.861849 9.755518 8.664963 11.040770 9.044415 7.650600 11.335597 11.901673 10.415609 8.381320 12.395233 10.857977 8.469154 8.348667 8.349631 3.398773 3.882751 3.403305 2.160347 1.092302 2.153063 4.974422 4.309044 2.491287 0.000000 8.680493 8.679843 9.428118 9.426926 7.674589 7.673387 6.975774 7.722916 9.003683 6.721585 9.381324 9.818575 7.223134 5.723254 8.578319 10.440134 6.709586 9.124103 7.720487 6.718727 9.000636 7.219226 5.721056 9.377452 9.815777 8.574015 6.705332 10.436008 9.119275 6.122684 5.974024 5.975301 2.163858 3.413732 3.882613 3.408617 2.159676 1.091635 4.317203 4.974919 4.309453 2.478747 0.000000 5.565994 5.565844 6.354233 6.353996 4.625500 4.625194 3.941071 4.903760 6.269107 4.178937 6.925024 6.967137 5.113032 3.130090 6.434803 8.006807 5.016507 7.240287 4.903378 4.178854 6.268517 5.112928 3.130464 6.924473 6.966376 6.434437 5.016643 8.006154 7.239934 3.408480 3.546756 3.546998 2.115990 3.059645 4.373660 4.903884 4.373103 3.058945 3.130105 5.211506 5.995827 5.210662 3.129156 0.000000 C21H19BIN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.9535699999999 AuxInfo=1/0/N:15,26,11,13,22,24,9,10,20,21,1,2,8,19,7,30,5,6;36,35,37,34,38,33,44/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:44nC3C3HHNNC3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHBHHC3C3C3C3C3C3HHHHHI/rB:s1;s1;s2;s1;s2;s5s6;s5;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s6;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s7;s30;s30;;s33;s34;s35;s36;s33s37;s34;s35;s36;s37;s38;s33;/rC:-3.3603,.6759,1.631;-3.36,-.6762,1.6313;-3.7611,1.3822,2.3516;-3.7605,-1.3825,2.352;-2.6591,1.0942,.5147;-2.6585,-1.0946,.5151;-2.2281,-.0002,-.2284;-2.474,2.4613,.1799;-3.5866,3.3022,.1073;-1.1927,2.9688,-.0424;-3.4146,4.6548,-.1803;-4.5855,2.8894,.2632;-1.0314,4.3176,-.3436;-.3306,2.3042,.0223;-2.1383,5.1646,-.4105;-4.2867,5.3095,-.2374;-.0281,4.7104,-.5204;-2.0051,6.2228,-.644;-2.4732,-2.4617,.1805;-1.1917,-2.9693,-.0405;-3.5858,-3.3025,.1066;-1.0302,-4.3181,-.3416;-.3295,-2.3049,.0251;-3.4137,-4.6551,-.1809;-4.5848,-2.8896,.2615;-2.1371,-5.1649,-.4098;-.0268,-4.711,-.5174;-4.2857,-5.3097,-.2389;-2.0037,-6.2232,-.6432;-1.5663,-.0005,-1.5844;-1.3266,-1.054,-2.1238;-1.3269,1.0528,-2.1244;3.6917,.0004,.1066;3.9438,.0025,1.4795;5.2616,.0027,1.9366;6.3217,.0009,1.0314;6.0612,-.0012,-.338;4.7474,-.0015,-.8066;3.1174,.0039,2.1927;5.4571,.0044,3.0113;7.3519,.0011,1.3935;6.8863,-.0026,-1.0539;4.5493,-.0031,-1.8801;1.6958,0,-.5959; 0.1822762 0.1184632 0.0782098 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= 464 464 464 464 464 MxSgAt= 44 MxSgA2= 44. 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= 468 468 468 468 468 MxSgAt= 44 MxSgA2= 44. 1 0.7560 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C H H N N C C C C C H C H C H H H C C C C H C H C H H H B H H C C C C C C H H H H H I 13 13 1 1 14 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 13 13 13 13 13 13 1 1 1 1 1 127 -0.00273 -0.00275 -0.00032 -0.00031 0.04067 0.04071 -0.01351 -0.00661 0.00450 0.00204 -0.00019 -0.00014 -0.00076 0.00003 0.00094 0.00009 0.00011 -0.00007 -0.00662 0.00202 0.00453 -0.00076 0.00003 -0.00018 -0.00014 0.00094 0.00011 0.00008 -0.00007 0.14957 -0.00617 -0.00624 0.00641 -0.00015 0.00034 -0.00010 0.00042 0.00004 0.00005 0.00002 0.00001 0.00002 0.00006 0.00002 -3.06723 -3.08856 -1.41568 -1.40780 13.14091 13.15272 -15.18791 -7.43259 5.06350 2.29373 -0.20892 -0.64170 -0.85114 0.11460 1.05594 0.38181 0.48057 -0.30519 -7.43719 2.27405 5.09369 -0.85505 0.11260 -0.20714 -0.64026 1.05353 0.48880 0.37954 -0.30142 214.54066 -27.57985 -27.87297 7.20880 -0.17031 0.37676 -0.11038 0.47394 0.04567 0.21182 0.06994 0.03358 0.08327 0.25099 0.02142 -1.09446 -1.10208 -0.50515 -0.50234 4.68900 4.69322 -5.41943 -2.65213 1.80678 0.81846 -0.07455 -0.22898 -0.30371 0.04089 0.37679 0.13624 0.17148 -0.10890 -2.65377 0.81144 1.81755 -0.30510 0.04018 -0.07391 -0.22846 0.37593 0.17442 0.13543 -0.10756 76.55344 -9.84118 -9.94577 2.57228 -0.06077 0.13444 -0.03939 0.16911 0.01629 0.07558 0.02496 0.01198 0.02971 0.08956 0.00764 -1.02312 -1.03023 -0.47222 -0.46959 4.38333 4.38728 -5.06614 -2.47925 1.68900 0.76511 -0.06969 -0.21405 -0.28391 0.03823 0.35222 0.12736 0.16030 -0.10180 -2.48078 0.75854 1.69907 -0.28522 0.03756 -0.06909 -0.21357 0.35142 0.16305 0.12660 -0.10054 71.56306 -9.19965 -9.29742 2.40460 -0.05681 0.12567 -0.03682 0.15809 0.01523 0.07065 0.02333 0.01120 0.02778 0.08372 0.00714 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 0.008933 0.008942 -0.001273 -0.001125 0.180452 0.179309 -0.017911 -0.000524 -0.002064 0.002538 -0.000225 0.001274 -0.000899 -0.002044 -0.003318 -0.000206 -0.000769 -0.000871 -0.000390 0.002905 -0.001485 -0.000957 -0.002218 -0.000166 0.001512 -0.003284 -0.000835 -0.000138 -0.000866 0.268273 0.002345 0.001830 0.008316 0.000862 0.000602 0.000626 0.000692 0.001101 0.000634 0.000301 0.000251 0.000333 0.000626 0.001165 -0.011431 -0.011493 -0.000392 -0.000694 -0.150619 -0.150200 -0.039034 0.007989 0.002622 0.000375 0.003021 0.000687 0.002975 0.004389 -0.000506 0.000950 0.001791 0.001431 0.007820 -0.000020 0.001825 0.002981 0.004359 0.002913 0.000432 -0.000588 0.001845 0.000882 0.001432 -0.143473 0.008061 0.007246 -0.005073 0.000210 -0.000480 -0.000018 -0.000530 0.000085 -0.000186 -0.000122 -0.000117 -0.000132 -0.000150 -0.000559 0.002499 0.002551 0.001665 0.001819 -0.029833 -0.029109 0.056946 -0.007465 -0.000557 -0.002913 -0.002796 -0.001962 -0.002076 -0.002345 0.003824 -0.000744 -0.001022 -0.000560 -0.007429 -0.002885 -0.000339 -0.002023 -0.002141 -0.002748 -0.001944 0.003872 -0.001010 -0.000744 -0.000566 -0.124800 -0.010406 -0.009076 -0.003243 -0.001072 -0.000121 -0.000608 -0.000162 -0.001187 -0.000448 -0.000180 -0.000135 -0.000201 -0.000475 -0.000606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 -0.001518 0.000881 -0.001722 0.001689 0.009403 -0.018409 0.000418 -0.001337 -0.006216 -0.001391 -0.000842 -0.002695 0.000456 0.002175 -0.000049 -0.000730 0.000775 0.000014 0.001625 0.001249 0.006309 -0.000269 -0.001806 0.000980 0.002644 0.000203 -0.000667 0.000781 0.000086 -0.007692 0.005913 -0.005528 0.000753 0.000554 0.000204 -0.000010 -0.000078 -0.000777 0.000455 0.000177 0.000007 -0.000164 -0.000447 -0.000171 0.009904 0.009781 -0.002039 -0.002211 0.194376 0.194369 0.065635 -0.002390 -0.003895 -0.006487 -0.000138 -0.000562 0.000477 0.001200 0.001130 0.000017 -0.000078 -0.000024 -0.002441 -0.006767 -0.004286 0.000482 0.001079 -0.000177 -0.000653 0.001076 -0.000071 -0.000003 -0.000021 0.080913 0.008367 0.007465 0.002548 0.000511 0.000194 0.000248 0.000153 0.000243 0.000332 0.000137 0.000075 0.000064 0.000118 0.000312 0.000312 -0.000361 0.002910 -0.002748 0.009919 -0.015034 -0.000119 0.000190 0.005010 0.004049 0.000237 0.000363 0.000076 0.004105 0.001565 -0.000010 0.000232 -0.000106 -0.000510 -0.003895 -0.004897 -0.000234 -0.004343 -0.000412 -0.000405 -0.001472 -0.000306 -0.000036 0.000052 -0.001489 0.024297 -0.025092 -0.000162 0.000400 -0.000035 0.000153 -0.000096 0.000208 0.000178 0.000057 0.000010 -0.000014 -0.000007 -0.000022 0.1253 0.9861 -0.1094 -0.5734 0.162 0.8031 0.8096 -0.0379 0.5857 -0.0117 -0.0045 0.0162 -1.565 -0.605 2.17 -0.558 -0.216 0.774 -0.522 -0.202 0.724 1 C 13 -0.0815 0.9933 0.0817 -0.581 -0.114 0.8059 0.8098 0.0182 0.5864 -0.0116 -0.0045 0.016 -1.556 -0.597 2.153 -0.555 -0.213 0.768 -0.519 -0.199 0.718 2 C 13 0.6314 0.7476 -0.2059 0.6659 -0.3867 0.638 -0.3974 0.54 0.742 -0.0026 -0.0022 0.0049 -1.413 -1.188 2.601 -0.504 -0.424 0.928 -0.471 -0.396 0.868 3 H 1 -0.604 0.7766 0.1791 0.6772 0.3816 0.6292 -0.4203 -0.5013 0.7564 -0.0026 -0.0022 0.0049 -1.409 -1.188 2.597 -0.503 -0.424 0.927 -0.47 -0.396 0.866 4 H 1 0.2112 0.8894 -0.4053 -0.4673 0.4561 0.7574 0.8585 0.0294 0.512 -0.1529 -0.1438 0.2967 -5.897 -5.545 11.443 -2.104 -1.979 4.083 -1.967 -1.85 3.817 5 N 14 -0.1718 0.9089 0.3799 -0.4864 -0.4136 0.7696 0.8567 -0.0525 0.5132 -0.153 -0.1439 0.2969 -5.901 -5.549 11.45 -2.106 -1.98 4.086 -1.968 -1.851 3.819 6 N 14 0.8644 -0.0247 -0.5021 0.021 0.9997 -0.0131 0.5023 8.0E-4 0.8647 -0.0561 -0.039 0.0951 -7.521 -5.237 12.758 -2.684 -1.869 4.552 -2.509 -1.747 4.256 7 C 13 0.2991 0.0135 0.9541 0.9406 0.1644 -0.2971 -0.1609 0.9863 0.0365 -0.0082 -0.0 0.0082 -1.102 -0.0 1.102 -0.393 -0.0 0.393 -0.368 -0.0 0.368 8 C 13 0.848 0.5155 0.1232 0.1684 -0.4825 0.8595 -0.5025 0.7082 0.496 -0.0064 -0.0041 0.0105 -0.86 -0.555 1.415 -0.307 -0.198 0.505 -0.287 -0.185 0.472 9 C 13 0.4625 -0.3191 0.8272 0.5171 0.855 0.0407 0.7202 -0.4089 -0.5605 -0.0081 -3.0E-4 0.0084 -1.087 -0.037 1.124 -0.388 -0.013 0.401 -0.363 -0.012 0.375 10 C 13 0.0419 -0.0346 0.9985 0.9705 0.239 -0.0324 -0.2376 0.9704 0.0436 -0.0028 -4.0E-4 0.0032 -0.377 -0.057 0.434 -0.135 -0.02 0.155 -0.126 -0.019 0.145 11 C 13 0.2775 0.1462 0.9496 0.6115 0.7354 -0.2919 0.741 -0.6617 -0.1147 -0.0021 -0.0017 0.0038 -1.104 -0.906 2.01 -0.394 -0.323 0.717 -0.368 -0.302 0.671 12 H 1 -0.3388 0.0159 0.9407 0.9334 -0.1202 0.3382 0.1184 0.9926 0.0259 -0.0022 -8.0E-4 0.003 -0.301 -0.105 0.407 -0.108 -0.038 0.145 -0.101 -0.035 0.136 13 C 13 -0.0917 -0.4065 0.9091 0.9601 -0.2782 -0.0276 0.2642 0.8703 0.4158 -0.0043 -0.0027 0.007 -2.295 -1.445 3.74 -0.819 -0.516 1.335 -0.766 -0.482 1.248 14 H 1 0.9792 0.1058 -0.1732 -0.1513 0.9494 -0.2752 0.1353 0.2957 0.9457 -0.0035 -0.001 0.0045 -0.473 -0.128 0.601 -0.169 -0.046 0.214 -0.158 -0.043 0.2 15 C 13 -0.0556 -0.0183 0.9983 0.8985 0.4351 0.058 -0.4354 0.9002 -0.0078 -7.0E-4 -6.0E-4 0.0013 -0.397 -0.298 0.695 -0.142 -0.106 0.248 -0.132 -0.099 0.232 16 H 1 0.6034 -0.2195 0.7666 0.752 -0.1632 -0.6386 0.2653 0.9619 0.0666 -0.0011 -9.0E-4 0.002 -0.613 -0.465 1.078 -0.219 -0.166 0.385 -0.205 -0.155 0.36 17 H 1 0.9971 -0.0027 0.076 -0.0758 0.0532 0.9957 0.0067 0.9986 -0.0529 -9.0E-4 -6.0E-4 0.0014 -0.466 -0.301 0.766 -0.166 -0.107 0.273 -0.155 -0.1 0.256 18 H 1 0.2986 1.0E-4 0.9544 0.9325 -0.2129 -0.2917 0.2032 0.9771 -0.0637 -0.0082 0.0 0.0082 -1.099 0.0 1.099 -0.392 0.0 0.392 -0.367 0.0 0.367 19 C 13 0.4656 0.3209 0.8248 -0.4779 0.8756 -0.0709 0.7449 0.3611 -0.561 -0.0082 -4.0E-4 0.0086 -1.103 -0.052 1.155 -0.394 -0.019 0.412 -0.368 -0.017 0.385 20 C 13 0.8243 -0.5488 0.1392 0.1874 0.4965 0.8476 0.5343 0.6726 -0.5121 -0.0064 -0.0042 0.0106 -0.86 -0.558 1.418 -0.307 -0.199 0.506 -0.287 -0.186 0.473 21 C 13 -0.3543 0.0237 0.9348 0.9322 0.0879 0.3511 -0.0739 0.9958 -0.0533 -0.0022 -8.0E-4 0.003 -0.297 -0.107 0.404 -0.106 -0.038 0.144 -0.099 -0.036 0.135 22 C 13 -0.0911 0.43 0.8982 0.9709 0.2391 -0.0161 -0.2217 0.8706 -0.4393 -0.0043 -0.0027 0.007 -2.31 -1.43 3.741 -0.824 -0.51 1.335 -0.771 -0.477 1.248 23 H 1 0.0431 0.0647 0.997 0.9591 -0.2822 -0.0232 0.2799 0.9572 -0.0743 -0.0028 -4.0E-4 0.0032 -0.373 -0.06 0.434 -0.133 -0.022 0.155 -0.125 -0.02 0.145 24 C 13 0.2703 -0.1311 0.9538 -0.5788 0.7695 0.2698 0.7693 0.625 -0.1321 -0.0021 -0.0017 0.0038 -1.106 -0.906 2.013 -0.395 -0.323 0.718 -0.369 -0.302 0.671 25 H 1 0.9727 -0.1549 -0.1727 0.195 0.9491 0.2472 0.1257 -0.2741 0.9534 -0.0035 -9.0E-4 0.0044 -0.471 -0.125 0.595 -0.168 -0.045 0.212 -0.157 -0.042 0.199 26 C 13 0.616 0.2142 0.758 0.7553 0.1126 -0.6456 -0.2236 0.9703 -0.0925 -0.0012 -9.0E-4 0.002 -0.616 -0.466 1.082 -0.22 -0.166 0.386 -0.205 -0.155 0.361 27 H 1 -0.061 0.0513 0.9968 0.8774 -0.4733 0.078 0.4758 0.8794 -0.0161 -7.0E-4 -6.0E-4 0.0013 -0.398 -0.299 0.697 -0.142 -0.107 0.249 -0.133 -0.1 0.232 28 H 1 0.9964 -0.0391 0.075 -0.0759 -0.0228 0.9969 0.0372 0.999 0.0257 -9.0E-4 -6.0E-4 0.0014 -0.465 -0.302 0.767 -0.166 -0.108 0.274 -0.155 -0.101 0.256 29 H 1 0.0201 0.9998 -0.0075 -0.1938 0.0112 0.981 0.9808 -0.0183 0.194 -0.1436 -0.1408 0.2844 -24.589 -24.108 48.697 -8.774 -8.602 17.376 -8.202 -8.041 16.244 30 B 11 -0.1243 -0.5445 0.8295 0.9289 -0.3577 -0.0957 0.3488 0.7587 0.5502 -0.0276 -8.0E-4 0.0284 -14.73 -0.424 15.153 -5.256 -0.151 5.407 -4.913 -0.141 5.055 31 H 1 -0.0994 0.5712 0.8147 0.9431 0.3153 -0.106 -0.3174 0.7578 -0.5701 -0.0276 -9.0E-4 0.0284 -14.715 -0.457 15.172 -5.251 -0.163 5.414 -4.909 -0.152 5.061 32 H 1 -0.0929 0.9746 0.2037 -0.1892 -0.2181 0.9574 0.9775 0.0504 0.2046 -0.0052 -0.0037 0.0089 -0.695 -0.498 1.193 -0.248 -0.178 0.426 -0.232 -0.166 0.398 33 C 13 -0.182 -0.1948 0.9638 -0.526 0.8474 0.072 0.8308 0.4938 0.2567 -0.0012 -1.0E-4 0.0013 -0.168 -0.013 0.181 -0.06 -0.005 0.065 -0.056 -0.004 0.06 34 C 13 -0.2043 0.9625 0.1785 -0.1878 -0.2175 0.9578 0.9607 0.1621 0.2252 -5.0E-4 -2.0E-4 7.0E-4 -0.071 -0.02 0.091 -0.025 -0.007 0.033 -0.024 -0.007 0.031 35 C 13 -0.1825 -0.2211 0.958 -0.0695 0.9749 0.2117 0.9807 0.0279 0.1933 -7.0E-4 0.0 7.0E-4 -0.093 0.002 0.091 -0.033 0.001 0.032 -0.031 0.001 0.03 36 C 13 0.033 0.9739 0.2246 -0.1893 -0.2146 0.9582 0.9814 -0.0742 0.1773 -6.0E-4 -2.0E-4 7.0E-4 -0.074 -0.023 0.097 -0.027 -0.008 0.035 -0.025 -0.008 0.032 37 C 13 -0.1768 -0.2448 0.9533 0.4368 0.8485 0.2989 0.882 -0.4693 0.0431 -0.0013 -2.0E-4 0.0015 -0.172 -0.032 0.205 -0.062 -0.012 0.073 -0.058 -0.011 0.068 38 C 13 -0.1697 -0.252 0.9527 -0.4447 0.8823 0.1542 0.8794 0.3975 0.2619 -6.0E-4 -4.0E-4 9.0E-4 -0.296 -0.205 0.501 -0.105 -0.073 0.179 -0.099 -0.068 0.167 39 H 1 -0.1549 -0.2768 0.9484 -0.3847 0.9011 0.2002 0.9099 0.3338 0.2461 -2.0E-4 -2.0E-4 4.0E-4 -0.117 -0.098 0.215 -0.042 -0.035 0.077 -0.039 -0.033 0.072 40 H 1 -0.1751 -0.2308 0.9571 -0.0655 0.9727 0.2226 0.9824 0.0237 0.1854 -2.0E-4 -1.0E-4 3.0E-4 -0.08 -0.061 0.142 -0.029 -0.022 0.051 -0.027 -0.02 0.047 41 H 1 -0.1748 -0.1993 0.9642 0.267 0.933 0.2413 0.9477 -0.2996 0.1099 -2.0E-4 -2.0E-4 4.0E-4 -0.112 -0.097 0.209 -0.04 -0.035 0.075 -0.037 -0.032 0.07 42 H 1 -0.1901 -0.2258 0.9554 0.3736 0.8833 0.2831 0.9079 -0.4108 0.0836 -5.0E-4 -3.0E-4 8.0E-4 -0.265 -0.182 0.447 -0.095 -0.065 0.16 -0.088 -0.061 0.149 43 H 1 -4.31595485e-01 7.44704366e-02 1.70690266e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 6 6 1 1 7 7 6 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 5 1 1 6 6 6 6 6 6 1 1 1 1 1 53 -0.002325793 -0.003067210 -0.001279849 0.002339476 -0.003073534 -0.001288061 -0.000247063 -0.000215410 -0.000246312 0.000242063 -0.000211127 -0.000248291 0.019566725 -0.005412529 -0.007713971 -0.019560684 -0.005487925 -0.007751649 -0.000044579 0.044900753 0.031213466 -0.008243915 -0.002559176 -0.001315469 0.000956016 0.000768055 -0.000113296 0.000843535 0.001007664 0.001773632 0.000563462 0.000424466 -0.000250207 -0.000273217 0.000358945 -0.000186092 -0.000800043 0.000887637 -0.000651984 -0.000230418 -0.000482167 -0.000106041 0.000506674 -0.000623374 0.000351098 0.000206545 0.000006960 0.000035187 0.000456321 0.000031812 -0.000008999 0.000028543 0.000077169 -0.000004014 0.008286142 -0.002531948 -0.001335561 -0.000913996 0.000950579 0.001849695 -0.000971836 0.000770303 -0.000109704 0.000806359 0.000949053 -0.000661143 0.000134830 -0.000558563 -0.000191359 -0.000544976 0.000414594 -0.000244943 0.000275095 0.000361911 -0.000190699 -0.000482311 -0.000636028 0.000358663 -0.000442213 0.000031913 -0.000036859 -0.000204745 0.000004115 0.000033131 -0.000027413 0.000080669 -0.000009437 -0.000017329 -0.048634609 -0.004043453 -0.004470002 0.011750610 -0.004475703 0.004413638 0.011788692 -0.004494696 0.000206277 0.003193432 -0.002931023 0.007639502 -0.004543591 0.000817516 0.000992099 0.001868248 -0.001502392 0.000845719 0.004617111 -0.003165805 -0.000941618 0.002052364 -0.000976024 -0.008312715 -0.000980750 0.002942836 -0.003985733 0.003361886 -0.001016809 -0.004282558 -0.001916877 0.002475436 -0.000489130 -0.004232663 0.002825302 0.003758204 -0.003606729 0.001245396 0.004500729 0.001588089 -0.002256672 0.000244331 -0.003472819 0.002885162 0.048634609 0.007417482 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7563 0.7568 0.7566 0.7570 0.7576 0.7579 0.7575 0.7573 0.7574 0.7573 0.7573 0.7573 0.7573 0.7573 0.7572 0.7572 0.7572 0.7572 0.7573 0.7573 0.7573 0.7573 0.7573 0.7573 0.7573 0.7573 0.7573 0.7573 0.7573 0.7573 0.7573 0.7573 0.7573 0.7573 0.7573 0.7573 0.7573 open 1 1 1 -1242.77809588847 -1242.77809711818 -0.000001229711 -1242.77809722436 -0.000000106175 -1242.77809722836 -0.000000004000 -1242.77809722873 -0.000000000375 -1242.77809722880 -0.000000000064 -1242.77809723 6 0.7573 1.047959134450e+03 -7.126327452953e+03 2.681051906050e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572385606 LenY= 1572151834 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. 0.7573 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C H H N N C C C C C H C H C H H H C C C C H C H C H H H B H H C C C C C C H H H H H I 13 13 1 1 14 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 13 13 13 13 13 13 1 1 1 1 1 127 -0.00413 -0.00414 -0.00051 -0.00051 0.05754 0.05755 -0.02126 -0.01117 0.00739 0.00484 -0.00199 -0.00033 -0.00251 -0.00019 0.00301 0.00019 0.00024 -0.00023 -0.01117 0.00484 0.00739 -0.00249 -0.00019 -0.00197 -0.00032 0.00300 0.00024 0.00019 -0.00023 0.04550 -0.00638 -0.00638 0.03276 -0.00099 0.00157 -0.00045 0.00207 0.00007 0.00022 0.00007 0.00003 0.00008 0.00027 0.00009 -4.64074 -4.65698 -2.26341 -2.25853 18.59010 18.59394 -23.90315 -12.56118 8.31121 5.44068 -2.23197 -1.45364 -2.81633 -0.86936 3.38721 0.83466 1.08265 -1.04839 -12.55227 5.43715 8.30408 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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)|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) 0 2-A -1242.7780972 0.757284 0. 0.750044 8.546E-9 3.741E-6 1.5648773,12.2346683,-13.7995455,-0.0526442,1.0990036,-2.8431238 C01 [X(C21H19B1I1N2)] 0.1021386 -0.8600461 -1.2305263 -0.000001912 -0.000005063 0.000001242 0.000004065 -0.000003597 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Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 126 C1[X(C21H19BIN2)] 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 0 0 417.9535699999999 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coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 12 12 1 1 14 14 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 12 12 12 12 12 12 1 1 1 1 1 127 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 0 1 1 2 2 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 0 0 0 0 0 0 1 1 1 1 1 5 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2Ph_BH2_PhI_add1.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 5 5 6 6 7 8 8 9 9 10 10 11 11 13 13 14 15 19 19 20 20 21 21 22 22 23 24 24 26 30 30 33 33 33 34 34 35 35 36 36 37 37 38 2 3 5 4 6 7 8 7 19 30 9 10 11 12 13 14 15 16 15 17 44 18 20 21 22 23 24 25 26 27 44 26 28 29 31 32 34 38 44 35 39 36 40 37 41 38 42 43 1.3521 1.0857 1.3831 1.0857 1.3831 1.3913 1.4196 1.3913 1.4197 1.5089 1.3965 1.396 1.3935 1.092 1.3914 1.0905 1.3935 1.092 1.3953 1.0918 3.1301 1.0919 1.396 1.3965 1.3914 1.0905 1.3935 1.092 1.3953 1.0918 3.1305 1.3936 1.092 1.0919 1.2076 1.2076 1.3959 1.3959 2.116 1.3948 1.0917 1.394 1.0923 1.394 1.0919 1.3949 1.0923 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 1 7 2 2 7 5 5 6 5 5 9 8 8 11 8 8 13 9 9 15 10 10 15 10 11 11 13 6 6 20 19 19 22 19 19 24 20 20 26 20 21 21 26 22 22 24 7 7 31 34 34 38 33 33 35 34 34 36 35 35 37 36 36 38 33 33 37 14 14 23 1 1 1 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 24 24 24 26 26 26 30 30 30 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 44 44 44 3 5 5 4 6 6 7 8 8 7 19 19 6 30 30 9 10 10 11 12 12 13 14 14 15 16 16 15 17 17 44 13 18 18 20 21 21 22 23 23 24 25 25 26 27 27 44 26 28 28 24 29 29 31 32 32 38 44 44 35 39 39 36 40 40 37 41 41 38 42 42 37 43 43 23 33 33 130.5822 107.6059 121.7417 130.5832 107.6051 121.7416 110.5016 123.2094 126.2413 110.5034 123.2104 126.2377 103.7376 128.0236 128.0123 119.228 120.4863 120.2674 119.797 119.5879 120.6098 119.5589 119.6413 120.7999 120.1431 119.6217 120.2301 120.4512 119.3596 120.1877 161.5758 119.7768 120.1068 120.1164 120.4867 119.2264 120.2686 119.5574 119.6502 120.7924 119.7973 119.5851 120.6122 120.4516 119.3591 120.1878 161.4727 120.1421 119.6222 120.2306 119.7772 120.116 120.1067 119.2506 119.2562 121.4506 120.4537 119.7962 119.7501 119.5365 120.3861 120.0774 120.3782 119.4422 120.1796 119.7207 120.1424 120.1369 120.4013 120.1782 119.4205 119.5097 120.4004 120.0899 94.8175 123.021 122.9917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 5 5 2 2 3 3 1 1 4 4 1 1 8 8 1 1 7 7 2 2 19 19 2 2 7 7 5 5 6 6 5 5 10 10 5 5 9 9 8 8 12 12 8 8 14 14 8 13 9 9 16 16 10 10 17 17 10 10 6 6 21 21 6 6 20 20 19 19 23 23 19 22 19 19 25 25 20 20 27 27 20 20 21 21 28 28 38 38 44 44 34 34 44 44 34 34 38 38 33 33 39 39 34 34 40 40 35 35 41 41 36 36 42 42 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 24 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 19 19 19 19 30 30 30 30 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 15 15 15 15 15 15 15 15 44 44 20 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 24 26 26 26 26 44 44 26 26 26 26 34 34 34 34 38 38 38 38 44 44 44 44 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 4 6 4 6 7 8 7 8 7 19 7 19 6 30 6 30 9 10 9 10 5 30 5 30 20 21 20 21 31 32 31 32 11 12 11 12 13 14 13 14 15 16 15 16 15 17 15 17 44 44 13 18 13 18 11 18 11 18 23 33 22 23 22 23 24 25 24 25 26 27 26 27 44 44 26 28 26 28 24 29 24 29 14 33 22 29 22 29 35 39 35 39 37 43 37 43 14 23 14 23 36 40 36 40 37 41 37 41 38 42 38 42 33 43 33 43 0.005 -176.9249 176.9309 0.0009 1.3544 178.9854 178.6093 -3.7597 -1.3559 -178.9633 -178.6146 3.7781 -2.0919 172.7398 -179.6344 -4.8027 -52.2229 126.2212 125.0257 -56.5303 2.0925 -172.7399 179.6105 4.7781 -126.1669 52.2818 56.612 -124.9394 -175.6419 2.0185 -2.0186 175.6418 178.051 -2.7883 -0.3966 178.7642 -178.7394 1.235 -0.3115 179.6629 0.7616 179.9396 -178.3904 0.7875 0.6598 -179.7837 -179.3144 0.2422 66.1209 -113.905 -0.4171 179.4888 -179.5901 0.3159 -0.2978 179.7963 -179.8506 0.2434 -65.4996 159.5499 178.7425 -1.229 0.3101 -179.6615 -178.0542 2.7832 0.3979 -178.7647 -0.659 179.7844 179.3122 -0.2444 -66.1921 113.8368 -0.762 -179.9402 178.3918 -0.7864 0.2979 -179.7957 179.8508 -0.2428 65.554 -159.4764 0.4168 -179.4896 179.59 -0.3164 0.0007 -179.9993 -179.9995 0.0004 -0.0005 179.999 179.9997 -0.0007 61.3171 -61.4586 -118.6831 118.5411 -0.0005 -180.0 179.9995 0.0001 0.0001 179.9998 179.9995 -0.0007 0.0001 -179.9998 -179.9996 0.0005 0.0001 -179.9995 -180.0 0.0005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00014 0.00039 0.00223 0.00254 0.00283 0.00341 0.00525 0.00905 0.00963 0.01041 0.01250 0.01294 0.01392 0.01576 0.01593 0.01778 0.01791 0.01794 0.01830 0.01869 0.01875 0.01892 0.01996 0.01997 0.02158 0.02191 0.02332 0.02361 0.02414 0.02528 0.02564 0.02570 0.02625 0.02626 0.02761 0.02933 0.02942 0.02982 0.03024 0.03040 0.03047 0.03154 0.03903 0.04395 0.06395 0.07802 0.08203 0.10157 0.10550 0.10991 0.11036 0.11045 0.11448 0.11455 0.11461 0.11708 0.12105 0.12196 0.12197 0.12242 0.12277 0.12492 0.12834 0.14113 0.14670 0.15878 0.17380 0.17519 0.18738 0.19148 0.19181 0.19259 0.19297 0.19555 0.19639 0.20471 0.20844 0.21455 0.23352 0.24063 0.24672 0.24828 0.28460 0.28513 0.29013 0.29377 0.32882 0.35698 0.36239 0.36345 0.36401 0.36412 0.36433 0.36457 0.36492 0.36538 0.36546 0.36568 0.36571 0.36651 0.36678 0.36710 0.36733 0.37945 0.38378 0.38645 0.39920 0.42623 0.43133 0.43169 0.43188 0.43254 0.44451 0.44864 0.45627 0.49068 0.49098 0.49167 0.49381 0.49653 0.49747 0.52804 0.53279 0.53320 0.56096 Angle between quadratic step and forces= 80.25 degrees. 1 2 3 0.00156747 0.00000178 0.00000000 0.00000108 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.55508 2.05173 2.61364 2.05173 2.61361 2.62914 2.68272 2.62910 2.68276 2.85136 2.63894 2.63803 2.63332 2.06365 2.62937 2.06076 2.63342 2.06350 2.63676 2.06324 5.91501 2.06335 2.63800 2.63894 2.62941 2.06078 2.63331 2.06365 2.63674 2.06324 5.91572 2.63344 2.06350 2.06335 2.28205 2.28204 2.63786 2.63780 3.99864 2.63571 2.06296 2.63432 2.06418 2.63422 2.06347 2.63594 2.06415 2.06289 2.27909 1.87808 2.12479 2.27911 1.87806 2.12479 1.92862 2.15041 2.20333 1.92865 2.15043 2.20326 1.81056 2.23443 2.23424 2.08092 2.10288 2.09906 2.09085 2.08720 2.10504 2.08670 2.08813 2.10836 2.09689 2.08779 2.09841 2.10227 2.08322 2.09767 2.82003 2.09050 2.09626 2.09643 2.10289 2.08089 2.09908 2.08667 2.08829 2.10823 2.09086 2.08715 2.10508 2.10228 2.08321 2.09767 2.81823 2.09687 2.08780 2.09842 2.09051 2.09642 2.09626 2.08132 2.08141 2.11971 2.10231 2.09084 2.09003 2.08630 2.10113 2.09575 2.10100 2.08466 2.09753 2.08952 2.09688 2.09678 2.10140 2.09750 2.08428 2.08584 2.10138 2.09596 1.65488 2.14712 2.14661 0.00009 -3.08792 3.08803 0.00002 0.02364 3.12389 3.11732 -0.06562 -0.02367 -3.12350 -3.11741 0.06594 -0.03651 3.01488 -3.13521 -0.08382 -0.91146 2.20297 2.18211 -0.98664 0.03652 -3.01488 3.13479 0.08339 -2.20203 0.91249 0.98806 -2.18060 -3.06553 0.03523 -0.03523 3.06553 3.10758 -0.04866 -0.00692 3.12002 -3.11959 0.02156 -0.00544 3.13571 0.01329 3.14054 -3.11350 0.01375 0.01151 -3.13782 -3.12963 0.00423 1.15403 -1.98802 -0.00728 3.13267 -3.13444 0.00551 -0.00520 3.13804 -3.13899 0.00425 -1.14318 2.78467 3.11965 -0.02145 0.00541 -3.13568 -3.10763 0.04858 0.00694 -3.12003 -0.01150 3.13783 3.12959 -0.00427 -1.15527 1.98683 -0.01330 -3.14055 3.11352 -0.01373 0.00520 -3.13803 3.13899 -0.00424 1.14413 -2.78339 0.00728 -3.13268 3.13444 -0.00552 0.00001 -3.14158 -3.14158 0.00001 -0.00001 3.14158 3.14159 -0.00001 1.07019 -1.07266 -2.07141 2.06893 -0.00001 -3.14159 3.14158 0.00000 0.00000 3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14158 -3.14159 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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9.377452 9.815777 8.574015 6.705332 10.436008 9.119275 6.122684 5.974024 5.975301 2.163858 3.413732 3.882613 3.408617 2.159676 1.091635 4.317203 4.974919 4.309453 2.478747 0.000000 5.565994 5.565844 6.354233 6.353996 4.625500 4.625194 3.941071 4.903760 6.269107 4.178937 6.925024 6.967137 5.113032 3.130090 6.434803 8.006807 5.016507 7.240287 4.903378 4.178854 6.268517 5.112928 3.130464 6.924473 6.966376 6.434437 5.016643 8.006154 7.239934 3.408480 3.546756 3.546998 2.115990 3.059645 4.373660 4.903884 4.373103 3.058945 3.130105 5.211506 5.995827 5.210662 3.129156 0.000000 C21H19BIN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.9535699999999 AuxInfo=1/0/N:15,26,11,13,22,24,9,10,20,21,1,2,8,19,7,30,5,6;36,35,37,34,38,33,44/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:44nC3C3HHNNC3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHBHHC3C3C3C3C3C3HHHHHI/rB:s1;s1;s2;s1;s2;s5s6;s5;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s6;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s7;s30;s30;;s33;s34;s35;s36;s33s37;s34;s35;s36;s37;s38;s33;/rC:-3.3603,.6759,1.631;-3.36,-.6762,1.6313;-3.7611,1.3822,2.3516;-3.7605,-1.3825,2.352;-2.6591,1.0942,.5147;-2.6585,-1.0946,.5151;-2.2281,-.0002,-.2284;-2.474,2.4613,.1799;-3.5866,3.3022,.1073;-1.1927,2.9688,-.0424;-3.4146,4.6548,-.1803;-4.5855,2.8894,.2632;-1.0314,4.3176,-.3436;-.3306,2.3042,.0223;-2.1383,5.1646,-.4105;-4.2867,5.3095,-.2374;-.0281,4.7104,-.5204;-2.0051,6.2228,-.644;-2.4732,-2.4617,.1805;-1.1917,-2.9693,-.0405;-3.5858,-3.3025,.1066;-1.0302,-4.3181,-.3416;-.3295,-2.3049,.0251;-3.4137,-4.6551,-.1809;-4.5848,-2.8896,.2615;-2.1371,-5.1649,-.4098;-.0268,-4.711,-.5174;-4.2857,-5.3097,-.2389;-2.0037,-6.2232,-.6432;-1.5663,-.0005,-1.5844;-1.3266,-1.054,-2.1238;-1.3269,1.0528,-2.1244;3.6917,.0004,.1066;3.9438,.0025,1.4795;5.2616,.0027,1.9366;6.3217,.0009,1.0314;6.0612,-.0012,-.338;4.7474,-.0015,-.8066;3.1174,.0039,2.1927;5.4571,.0044,3.0113;7.3519,.0011,1.3935;6.8863,-.0026,-1.0539;4.5493,-.0031,-1.8801;1.6958,0,-.5959; 0.1822762 0.1184632 0.0782098 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= 468 468 468 468 468 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -1242.77809722880 -1242.77809723 1 0.7573 1.047959137102e+03 -7.126327448678e+03 2.681051899123e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572385606 LenY= 1572151834 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. 0.7573 Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13421 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= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.85D-14 1.00D-09 XBig12= 3.80D+02 5.07D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.85D-14 1.00D-09 XBig12= 4.82D+01 1.59D+00. 132 vectors produced by pass 2 Test12= 6.85D-14 1.00D-09 XBig12= 1.33D+00 2.30D-01. 132 vectors produced by pass 3 Test12= 6.85D-14 1.00D-09 XBig12= 4.40D-02 3.10D-02. 132 vectors produced by pass 4 Test12= 6.85D-14 1.00D-09 XBig12= 4.69D-04 2.00D-03. 132 vectors produced by pass 5 Test12= 6.85D-14 1.00D-09 XBig12= 4.69D-06 1.96D-04. 132 vectors produced by pass 6 Test12= 6.85D-14 1.00D-09 XBig12= 4.63D-08 1.62D-05. 90 vectors produced by pass 7 Test12= 6.85D-14 1.00D-09 XBig12= 4.70D-10 2.05D-06. 22 vectors produced by pass 8 Test12= 6.85D-14 1.00D-09 XBig12= 4.21D-12 1.68D-07. 3 vectors produced by pass 9 Test12= 6.85D-14 1.00D-09 XBig12= 3.50D-14 1.71D-08. 2 vectors produced by pass 10 Test12= 6.85D-14 1.00D-09 XBig12= 3.88D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1041 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.205 -0.034 320.039 -14.458 0.061 204.637 369.924 -0.035 314.812 -19.751 0.082 256.071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C H H N N C C C C C H C H C H H H C C C C H C H C H H H B H H C C C C C C H H H H H I 13 13 1 1 14 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 13 13 13 13 13 13 1 1 1 1 1 127 -0.00413 -0.00414 -0.00051 -0.00051 0.05754 0.05755 -0.02126 -0.01117 0.00739 0.00484 -0.00199 -0.00033 -0.00251 -0.00019 0.00301 0.00019 0.00024 -0.00023 -0.01117 0.00484 0.00739 -0.00249 -0.00019 -0.00197 -0.00032 0.00300 0.00024 0.00019 -0.00023 0.04550 -0.00638 -0.00638 0.03276 -0.00099 0.00157 -0.00045 0.00207 0.00007 0.00022 0.00007 0.00003 0.00008 0.00027 0.00009 -4.64074 -4.65698 -2.26341 -2.25853 18.59012 18.59394 -23.90314 -12.56108 8.31112 5.44059 -2.23189 -1.45361 -2.81626 -0.86933 3.38712 0.83464 1.08263 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Gaussian 16 13-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 126 C1[X(C21H19BIN2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.9535699999999 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chk=2Ph_BH2_PhI_add1.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 12 12 1 1 14 14 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 12 12 12 12 12 12 1 1 1 1 1 127 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 0 1 1 2 2 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 0 0 0 0 0 0 1 1 1 1 1 5 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2Ph_BH2_PhI_add1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1208 A 1060 A 1060 1656 1208 95 94 2154.5709397785 44 44 44 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 -0.0326245545 0.000000 1.352090 0.000000 1.085729 2.217417 0.000000 2.217428 1.085731 2.764722 0.000000 1.383078 2.207331 2.161416 3.274607 0.000000 2.207308 1.383063 3.274578 2.161403 2.188743 0.000000 2.279568 2.279567 3.304193 3.304189 1.391278 1.391262 0.000000 2.465573 3.568676 2.745433 4.598722 1.419635 3.576394 2.507257 0.000000 3.044743 4.266318 2.958685 5.197653 2.429302 4.512082 3.586628 1.396467 0.000000 3.571672 4.559056 3.853020 5.591213 2.444380 4.355546 3.149935 1.395986 2.421586 0.000000 4.372150 5.630670 4.152170 6.556031 3.705662 5.840411 4.804099 2.413703 1.393495 2.792575 0.000000 2.876083 4.010895 2.704232 4.826326 2.645248 4.432701 3.761507 2.156066 1.092038 3.407459 2.164276 0.000000 4.752437 5.853313 4.830369 6.870707 3.711706 5.716382 4.482138 2.408570 2.786271 1.391405 2.412503 3.878092 0.000000 3.797212 4.544120 4.247880 5.548342 2.669903 4.148934 2.995634 2.154942 3.406548 1.090506 3.883019 4.301720 2.163120 0.000000 5.080325 6.306840 4.956748 7.288879 4.206574 6.348545 5.168776 2.787278 2.415388 2.418836 1.393548 3.408662 1.395312 3.411279 0.000000 5.081320 6.338741 4.733178 7.194815 4.580818 6.650518 5.694835 3.401803 2.153692 3.884516 1.091955 2.489321 3.404686 4.974951 2.160233 0.000000 5.657718 6.689314 5.767216 7.701014 4.590251 6.456704 5.207248 3.395768 3.878081 2.148893 3.404003 4.969866 1.091821 2.485145 2.161258 4.309783 0.000000 6.146655 7.389835 5.957293 8.360586 5.298433 7.437388 6.240903 3.879153 3.405253 3.407382 2.158857 4.311979 2.160546 4.313193 1.091878 2.491025 2.492179 0.000000 3.568677 2.465588 4.598723 2.745458 3.576398 1.419654 2.507218 4.923018 5.870893 5.583930 7.187571 5.753554 6.950772 5.227762 7.656463 7.990960 7.609792 8.736138 0.000000 4.558992 3.571376 5.591069 3.852436 4.355850 2.444387 3.150389 5.584310 6.714820 5.938155 7.942797 6.777533 7.295028 5.343704 8.197116 8.840630 7.782181 9.247763 1.395970 0.000000 4.266371 3.045118 5.197801 2.959530 4.511754 2.429300 3.586110 5.870483 6.604660 6.714041 7.964284 6.274056 8.049459 6.483654 8.605421 8.647326 8.789549 9.684697 1.396468 2.421587 0.000000 5.853278 4.752235 6.870612 4.829938 5.716615 3.711720 4.482435 6.951076 8.050201 7.294932 9.285750 8.059464 8.635796 6.669107 9.547466 10.164025 9.085752 10.590266 2.408553 1.391423 2.786258 0.000000 4.544165 3.796843 5.548232 4.247017 4.149687 2.670065 2.996724 5.228674 6.484896 5.344290 7.615569 6.719423 6.669791 4.609023 7.697624 8.585263 7.042886 8.716445 2.155032 1.090517 3.406618 2.163067 0.000000 5.630711 4.372420 6.556155 4.152797 5.840149 3.705663 4.803687 7.187223 7.964360 7.942046 9.309882 7.647885 9.285025 7.614325 9.904781 10.002941 9.964417 10.978502 2.413701 2.792597 1.393487 2.412507 3.883053 0.000000 4.010928 2.876701 4.826537 2.705765 4.432056 2.645179 3.760625 5.752767 6.273632 6.776434 7.647379 5.779037 8.058368 6.717950 8.444320 8.219700 8.895772 9.513741 2.156038 3.407435 1.092038 3.878079 4.301780 2.164294 0.000000 6.306839 5.080349 7.288890 4.956811 6.348521 4.206577 5.168694 7.656426 8.605837 8.196654 9.905150 8.445146 9.547065 7.696607 10.329492 10.694150 10.098633 11.390933 2.787261 2.418850 2.415375 1.395304 3.411249 1.393555 3.408670 0.000000 6.689259 5.657404 7.700858 5.766545 6.457082 4.590268 5.207743 7.610303 8.790497 7.782319 9.965384 8.897039 9.086011 7.042433 10.099302 10.891992 9.421386 11.112045 3.395750 2.148904 3.878069 1.091821 2.485038 3.404007 4.969854 2.161251 0.000000 6.338806 5.081722 7.195012 4.734130 6.650116 4.580816 5.694248 7.990414 8.647182 8.839683 10.002702 8.219998 10.163068 8.583862 10.693530 10.619262 10.890791 11.762873 3.401805 3.884538 2.153691 3.404690 4.974985 1.091955 2.489361 2.160244 4.309788 0.000000 7.389836 6.146681 8.360602 5.957360 7.437362 5.298436 6.240819 8.736098 9.685121 9.247287 10.978883 9.514582 10.589844 8.715411 11.390929 11.763522 11.111340 12.446024 3.879136 3.407394 3.405242 2.160535 4.313139 2.158863 4.311998 1.091878 2.492166 2.491038 0.000000 3.743634 3.743575 4.713931 4.713828 2.607411 2.607271 1.508874 3.161807 4.225012 3.366582 5.201861 4.569539 4.524573 3.069133 5.327524 6.116452 5.068554 6.309204 3.161480 3.367156 4.223852 4.524835 3.070872 5.200778 4.567904 5.327028 5.069259 6.115041 6.308692 0.000000 4.607299 4.286955 5.647246 5.105416 3.654019 2.956278 2.348556 4.356711 5.390862 4.531332 6.381797 5.645247 5.666621 4.107884 6.501094 7.267391 6.122488 7.456660 2.933635 2.833131 3.890289 3.730790 2.678933 4.593353 4.435669 4.527117 4.200435 5.515489 5.419558 1.207609 0.000000 4.287233 4.607405 5.105786 5.647310 2.956602 3.653970 2.348616 2.934260 3.891836 2.832680 4.594869 4.437609 3.730710 2.677148 4.527968 5.517339 4.199774 5.420408 4.356412 4.531908 5.389629 5.666866 4.109651 6.380565 5.643468 6.500494 6.123230 7.265740 7.456007 1.207602 2.106753 0.000000 7.246503 7.246350 7.905362 7.905119 6.457202 6.456908 5.929331 6.639101 7.992193 5.717646 8.499775 8.768320 6.414769 4.636109 7.805436 9.589576 6.034454 8.469676 6.638800 5.717402 7.991906 6.414612 4.635840 8.499563 8.767945 7.805267 6.034365 9.589363 8.469546 5.523194 5.591887 5.592113 0.000000 7.336725 7.336906 7.875973 7.876370 6.761734 6.762031 6.403931 6.994535 8.335344 6.123700 8.862636 9.086452 6.833553 5.068736 8.198258 9.942527 6.476170 8.865191 6.995579 6.125030 8.336813 6.835600 5.069558 8.864689 9.087657 8.200565 6.478427 9.944741 8.867828 6.304649 6.471231 6.470901 1.395896 0.000000 8.653551 8.653683 9.136986 9.137298 8.120934 8.121142 7.796350 8.304800 9.618847 7.373742 10.069742 10.397029 7.963627 6.342994 9.322620 11.138101 7.495335 9.907234 8.305669 7.374754 9.620215 7.965346 6.343402 10.071680 10.398208 9.324722 7.497180 11.140266 9.909691 7.682226 7.810681 7.810442 2.411114 1.394759 0.000000 9.724083 9.723933 10.262324 10.262087 9.061848 9.061571 8.642198 9.172991 10.484599 8.150377 10.859287 11.309359 8.636761 7.111744 10.015706 11.930202 8.056576 10.528775 9.172759 8.150043 10.484561 8.636581 7.111127 10.859372 11.309307 10.015720 8.056320 11.930390 10.528863 8.310412 8.340528 8.340742 2.787894 2.419745 1.394024 0.000000 9.648919 9.648516 10.277494 10.276766 8.830102 8.829375 8.290107 8.898458 10.207377 7.843985 10.559139 11.048536 8.304094 6.804411 9.691348 11.631557 7.701483 10.193000 8.897175 7.842422 10.205915 8.302100 6.802969 10.557334 11.047195 9.689274 7.699247 11.629681 10.190688 7.728670 7.673129 7.673803 2.410864 2.790460 2.411066 1.393968 0.000000 8.493343 8.492904 9.180672 9.179882 7.602802 7.601995 6.999500 7.693352 9.011363 6.685196 9.417667 9.828801 7.229385 5.638204 8.617281 10.495029 6.714877 9.185003 7.691869 6.683453 9.009592 7.227122 5.636736 9.415486 9.827148 8.614852 6.712413 10.492733 9.182313 6.361426 6.303654 6.304438 1.395864 2.423242 2.790981 2.420083 1.394881 0.000000 6.536631 6.537144 7.017020 7.018055 6.113211 6.114077 5.868225 6.430658 7.756932 5.688870 8.362347 8.448858 6.500256 4.678704 7.812218 9.427326 6.277430 8.541731 6.432928 5.691699 7.759876 6.504239 4.680757 8.366261 8.451344 7.816585 6.281734 9.431476 8.546610 6.016854 6.284860 6.284067 2.163766 1.091671 2.159463 3.408326 3.882129 3.413665 0.000000 8.950043 8.950384 9.343953 9.344681 8.561111 8.561665 8.340168 8.772428 10.054673 7.895131 10.512869 10.804136 8.482934 6.908005 9.799287 11.560258 8.044083 10.378555 8.774081 7.897022 10.057114 8.485932 6.908993 10.516214 10.806303 9.802902 8.047277 11.563973 10.382746 8.393303 8.573609 8.573081 3.399101 2.153197 1.092315 2.160423 3.403317 3.883284 2.478803 0.000000 10.736096 10.735949 11.239435 11.239201 10.108733 10.108461 9.716365 10.201654 11.497881 9.158578 11.834359 12.333753 9.588001 8.136646 10.953499 12.895557 8.961325 11.419898 10.201444 9.158229 11.497915 9.587823 8.135959 11.834534 12.333794 10.953570 8.961037 12.895868 11.420056 9.402203 9.423379 9.423588 3.879837 3.409138 2.159719 1.091943 2.159610 3.409370 4.309301 2.491464 0.000000 10.614222 10.613663 11.264192 11.263157 9.735327 9.734327 9.151699 9.757444 11.043091 8.667304 11.338572 11.903771 9.047574 7.652601 10.419012 12.398385 8.384869 10.861849 9.755518 8.664963 11.040770 9.044415 7.650600 11.335597 11.901673 10.415609 8.381320 12.395233 10.857977 8.469154 8.348667 8.349631 3.398773 3.882751 3.403305 2.160347 1.092302 2.153063 4.974422 4.309044 2.491287 0.000000 8.680493 8.679843 9.428118 9.426926 7.674589 7.673387 6.975774 7.722916 9.003683 6.721585 9.381324 9.818575 7.223134 5.723254 8.578319 10.440134 6.709586 9.124103 7.720487 6.718727 9.000636 7.219226 5.721056 9.377452 9.815777 8.574015 6.705332 10.436008 9.119275 6.122684 5.974024 5.975301 2.163858 3.413732 3.882613 3.408617 2.159676 1.091635 4.317203 4.974919 4.309453 2.478747 0.000000 5.565994 5.565844 6.354233 6.353996 4.625500 4.625194 3.941071 4.903760 6.269107 4.178937 6.925024 6.967137 5.113032 3.130090 6.434803 8.006807 5.016507 7.240287 4.903378 4.178854 6.268517 5.112928 3.130464 6.924473 6.966376 6.434437 5.016643 8.006154 7.239934 3.408480 3.546756 3.546998 2.115990 3.059645 4.373660 4.903884 4.373103 3.058945 3.130105 5.211506 5.995827 5.210662 3.129156 0.000000 C21H19BIN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.9535699999999 AuxInfo=1/0/N:15,26,11,13,22,24,9,10,20,21,1,2,8,19,7,30,5,6;36,35,37,34,38,33,44/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:44nC3C3HHNNC3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHBHHC3C3C3C3C3C3HHHHHI/rB:s1;s1;s2;s1;s2;s5s6;s5;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s6;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s7;s30;s30;;s33;s34;s35;s36;s33s37;s34;s35;s36;s37;s38;s33;/rC:-3.3603,.6759,1.631;-3.36,-.6762,1.6313;-3.7611,1.3822,2.3516;-3.7605,-1.3825,2.352;-2.6591,1.0942,.5147;-2.6585,-1.0946,.5151;-2.2281,-.0002,-.2284;-2.474,2.4613,.1799;-3.5866,3.3022,.1073;-1.1927,2.9688,-.0424;-3.4146,4.6548,-.1803;-4.5855,2.8894,.2632;-1.0314,4.3176,-.3436;-.3306,2.3042,.0223;-2.1383,5.1646,-.4105;-4.2867,5.3095,-.2374;-.0281,4.7104,-.5204;-2.0051,6.2228,-.644;-2.4732,-2.4617,.1805;-1.1917,-2.9693,-.0405;-3.5858,-3.3025,.1066;-1.0302,-4.3181,-.3416;-.3295,-2.3049,.0251;-3.4137,-4.6551,-.1809;-4.5848,-2.8896,.2615;-2.1371,-5.1649,-.4098;-.0268,-4.711,-.5174;-4.2857,-5.3097,-.2389;-2.0037,-6.2232,-.6432;-1.5663,-.0005,-1.5844;-1.3266,-1.054,-2.1238;-1.3269,1.0528,-2.1244;3.6917,.0004,.1066;3.9438,.0025,1.4795;5.2616,.0027,1.9366;6.3217,.0009,1.0314;6.0612,-.0012,-.338;4.7474,-.0015,-.8066;3.1174,.0039,2.1927;5.4571,.0044,3.0113;7.3519,.0011,1.3935;6.8863,-.0026,-1.0539;4.5493,-.0031,-1.8801;1.6958,0,-.5959; 0.1822762 0.1184632 0.0782098 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= 1161 1161 1161 1161 1161 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -1243.31552138645 -1243.43077803319 -0.115256646739 -1243.78611835646 -0.355340323268 -1243.78698183962 -0.000863483165 -1243.78705867343 -0.000076833812 -1243.78707685700 -0.000018183564 -1243.78707778032 -0.000000923321 -1243.78707793602 -0.000000155699 -1243.78707797340 -0.000000037384 -1243.78707798516 -0.000000011756 -1243.78707799083 -0.000000005673 -1243.78707799260 -0.000000001769 -1243.78707799343 -0.000000000825 -1243.78707799371 -0.000000000286 -1243.78707799391 -0.000000000198 -1243.78707799393 -0.000000000020 -1243.78707799 16 0.7577 1.054146831559e+03 -7.134677207825e+03 2.682204983047e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569919820 LenY= 1568459348 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. 0.7577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C H H N N C C C C C H C H C H H H C C C C H C H C H H H B H H C C C C C C H H H H H I 13 13 1 1 14 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 13 13 13 13 13 13 1 1 1 1 1 127 -0.00520 -0.00520 -0.00053 -0.00053 0.02625 0.02626 -0.02585 -0.00701 0.00421 0.00224 -0.00086 -0.00031 -0.00133 -0.00018 0.00111 0.00018 0.00024 -0.00022 -0.00700 0.00224 0.00421 -0.00133 -0.00018 -0.00085 -0.00031 0.00110 0.00024 0.00018 -0.00022 0.00987 -0.00696 -0.00696 0.02317 -0.00051 0.00114 -0.00018 0.00156 0.00034 0.00021 0.00008 0.00003 0.00010 0.00026 0.00030 -5.84197 -5.84817 -2.36892 -2.36386 8.48266 8.48416 -29.06138 -7.87500 4.73429 2.51367 -0.96580 -1.37121 -1.49541 -0.80288 1.24387 0.82545 1.08083 -1.00132 -7.87164 2.51794 4.73428 -1.48956 -0.79897 -0.95872 -1.36823 1.23862 1.07793 0.82417 -0.99784 14.15123 -31.13147 -31.13238 26.04613 -0.57723 1.28234 -0.19696 1.74888 0.38249 0.93270 0.37749 0.14821 0.45380 1.17006 0.26627 -2.08456 -2.08677 -0.84529 -0.84348 3.02682 3.02736 -10.36982 -2.81000 1.68931 0.89694 -0.34462 -0.48928 -0.53360 -0.28649 0.44384 0.29454 0.38567 -0.35730 -2.80880 0.89846 1.68931 -0.53151 -0.28509 -0.34210 -0.48822 0.44197 0.38463 0.29408 -0.35605 5.04951 -11.10848 -11.10881 9.29391 -0.20597 0.45757 -0.07028 0.62404 0.13648 0.33281 0.13470 0.05289 0.16193 0.41750 0.09501 -1.94867 -1.95074 -0.79019 -0.78850 2.82951 2.83001 -9.69383 -2.62682 1.57919 0.83847 -0.32216 -0.45739 -0.49881 -0.26781 0.41491 0.27534 0.36053 -0.33401 -2.62570 0.83990 1.57919 -0.49687 -0.26651 -0.31980 -0.45639 0.41316 0.35956 0.27491 -0.33284 4.72034 -10.38434 -10.38464 8.68805 -0.19254 0.42774 -0.06570 0.58336 0.12759 0.31112 0.12592 0.04944 0.15137 0.39029 0.08882 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 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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) GINC-NODO01 BPR 2025-07-13T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1243.787078 S2=0.757731 S2-1=0. 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