Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 30-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 45 45 94 95 444 (5D, 7F) def2SVP 129 129 C1[X(C16H22BF3IN2)] C1[X(C16H22BF3IN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 414.89527959999987 0 2 AuxInfo=1/0/N:38,42,1,3,6,4,18,17,2,5,16,12,11,13,14,15,22,21;26,30,34,25,24/E:(1,2)(3,4)(5,6)(7,8)(14,15,16)(17,18);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;/rA:45nC3C3C3C3C3C3HHHHBCFFFC3C3C3HHNNHICCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s2;s12;s12;s12;s11;;s17;s17;s18;s16s17;s16s18;s11;;s24;s25;s26;s26;s26;s25;s30;s30;s30;s25;s34;s34;s34;s22;s38;s38;s38;s21;s42;s42;s42;/rC:.8724,2.7406,1.525;.6506,3.1174,.1952;1.0498,2.2639,-.8405;1.671,1.0591,-.5325;1.9133,.644,.7882;1.488,1.5203,1.8082;.5556,3.4009,2.3403;.8678,2.5495,-1.8701;1.9359,.3902,-1.3613;1.6323,1.2401,2.8543;2.5082,-.7505,1.1521;-.1051,4.3695,-.1155;-1.4278,4.151,-.1644;.0933,5.3193,.8048;.2423,4.8934,-1.2992;3.453,-1.5654,.2696;4.545,-3.367,-.5656;5.0381,-2.2619,-1.1922;4.7966,-4.407,-.6928;5.8017,-2.1633,-1.9491;3.5852,-2.9336,.3213;4.3724,-1.1714,-.6675;2.1546,-1.2808,2.1894;-4.0374,-1.7232,-.1259;-1.9771,-.8881,-.0755;-1.1119,-1.86,.734;-1.074,-2.8674,.2789;-.0828,-1.4653,.7734;-1.4776,-1.9608,1.7829;-1.489,-.7888,-1.5397;-1.4496,-1.7782,-2.0324;-2.136,-.1142,-2.14;-.4699,-.3752,-1.5246;-2.0622,.4857,.5821;-2.6974,1.1965,.007;-2.4524,.4256,1.6222;-1.0423,.9058,.6343;4.7415,.2056,-.9551;4.1811,.6161,-1.7939;4.5475,.8198,-.0715;5.82,.2426,-1.1853;2.7947,-3.7953,1.1705;3.0342,-3.635,2.2276;1.7249,-3.5847,1.0202;2.9953,-4.843,.9056; /usr/local/CompChem/Gaussian/g16/g16 Output=34_tBuI_a.log chk=34_tBuI_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 12 12 12 12 12 12 1 1 1 1 11 12 19 19 19 12 12 12 1 1 14 14 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 3 0 1 1 1 0 0 0 1 1 2 2 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 3 3 4 4 5 5 6 9 11 11 12 12 12 16 16 17 17 17 18 18 21 22 23 24 25 25 25 26 26 26 30 30 30 34 34 34 38 38 38 42 42 42 2 6 7 3 12 4 8 5 9 6 11 10 33 16 23 13 14 15 21 22 18 19 21 20 22 42 38 28 25 26 30 34 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 1.3998 1.3958 1.0959 1.4003 1.4951 1.39 1.0839 1.4054 1.0975 1.4104 1.5592 1.0926 2.53 1.5282 1.2175 1.3415 1.3373 1.3402 1.3756 1.3707 1.3627 1.0775 1.3769 1.0797 1.3811 1.4451 1.4543 2.6542 2.2237 1.5325 1.5466 1.5255 1.1061 1.1029 1.1154 1.1061 1.1108 1.0999 1.1133 1.1125 1.1043 1.0891 1.0934 1.1034 1.0957 1.1006 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 5 5 16 2 2 2 13 13 14 11 11 21 18 18 19 17 17 20 16 16 17 16 16 18 11 24 24 24 26 26 30 25 25 25 27 27 28 23 25 25 25 31 31 32 25 25 25 35 35 36 22 22 22 39 39 40 21 21 21 43 43 44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 11 11 11 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 25 25 25 25 25 25 26 26 26 26 26 26 28 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 6 7 7 3 12 12 4 8 8 5 9 9 6 11 11 5 10 10 33 16 23 23 13 14 15 14 15 15 21 22 22 19 21 21 20 22 22 17 42 42 18 38 38 28 26 30 34 30 34 34 27 28 29 28 29 29 26 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 119.8655 119.9204 120.2126 119.563 120.1945 120.0605 119.4611 119.6086 120.93 122.7709 117.9522 119.2106 116.3658 123.3141 120.1335 121.9688 118.4746 119.5543 90.2057 125.3157 118.5241 116.0608 111.6852 112.1321 112.3257 106.68 106.6842 106.9625 124.6173 131.0142 104.3066 130.0865 107.0502 122.8597 130.716 106.9313 122.3497 110.8438 124.2365 124.902 110.8614 125.2793 123.3763 79.6668 107.2675 107.1606 107.2314 111.2628 112.0234 111.5899 112.3146 108.5835 111.6504 107.9784 108.4147 107.7349 146.1518 112.0582 111.5177 107.666 108.8594 108.0301 108.5878 112.5874 111.9615 108.1404 108.503 107.9672 107.482 112.2505 109.0875 108.73 108.6225 109.243 108.8519 111.1101 109.7118 109.0794 108.4361 109.3933 109.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A82 A83 9 9 33 33 30 30 13 13 -1 -2 183.4458 estimate D2E/DX2|estimate D2E/DX2 184.079 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 6 6 7 7 2 2 7 7 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 3 5 4 4 11 11 4 4 6 6 4 4 4 5 5 23 23 5 16 11 11 22 22 11 11 21 21 19 19 21 21 18 18 19 19 17 17 20 20 16 16 16 17 17 17 16 16 16 18 18 18 11 24 24 24 30 30 30 34 34 34 24 24 24 26 26 26 34 34 34 24 24 24 26 26 26 30 30 30 25 27 29 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 9 9 6 6 6 6 11 11 11 11 30 30 30 16 16 16 16 23 23 21 21 21 21 22 22 22 22 18 18 18 18 21 21 21 21 22 22 22 22 42 42 42 42 42 42 38 38 38 38 38 38 28 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 28 28 28 3 12 3 12 5 10 5 10 4 8 4 8 13 14 15 13 14 15 5 9 5 9 6 11 6 11 33 33 1 10 1 10 16 23 16 23 25 31 32 21 22 21 22 28 28 17 42 17 42 18 38 18 38 20 22 20 22 16 42 16 42 16 38 16 38 43 44 45 43 44 45 39 40 41 39 40 41 26 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 23 23 23 -0.0079 175.0937 -179.5562 -4.4546 0.6197 -178.8236 -179.8333 0.7234 -0.5288 179.2711 -175.6371 4.1629 -87.2265 32.4554 152.9524 87.8506 -152.4675 -31.9706 0.487 177.5 -179.3102 -2.2972 0.098 175.1292 -176.879 -1.8478 -78.327 98.7956 -0.6542 178.7832 -175.8535 3.5839 29.0546 -147.1658 -156.0934 27.6862 -38.4068 -157.6624 83.4609 -154.6095 28.7166 21.694 -154.9799 69.8121 -106.7553 -178.0236 3.4435 -0.613 -179.1459 178.0126 5.7918 0.837 -171.3838 -0.9763 179.6564 179.7163 0.349 0.1701 178.6913 -179.199 -0.6779 -0.7598 171.6365 179.8079 -7.7958 -67.8478 52.0477 171.4777 113.824 -126.2804 -6.8505 -95.3943 25.0478 143.6268 93.3174 -146.2405 -27.6615 174.4743 60.7013 -179.9589 -61.3244 -56.2033 63.1365 -178.229 178.112 -62.5481 56.0864 -61.4047 60.9166 179.9397 55.5651 177.8864 -63.0905 -178.5099 -56.1886 62.8346 -61.9758 60.5965 178.8237 -179.4081 -56.8359 61.3913 55.0865 177.6588 -64.1141 148.2371 -89.741 27.1605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 A 444 A 771 468 2202.0114150267 45 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 66 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00098 0.00104 0.00151 0.00301 0.00359 0.00453 0.00555 0.00708 0.00831 0.01084 0.01149 0.01239 0.01524 0.01565 0.01618 0.01644 0.01861 0.01944 0.02089 0.02092 0.02139 0.02157 0.02168 0.02254 0.02381 0.02622 0.02858 0.02922 0.03104 0.04190 0.04543 0.04754 0.04949 0.05157 0.05454 0.05838 0.06505 0.06770 0.07168 0.07564 0.07636 0.07737 0.07745 0.09284 0.10521 0.10691 0.11113 0.11295 0.11445 0.12648 0.13213 0.13708 0.15244 0.15650 0.15872 0.15950 0.15986 0.15996 0.16004 0.16013 0.16028 0.16079 0.16138 0.16207 0.16249 0.16427 0.16695 0.17021 0.17950 0.21259 0.21583 0.21993 0.22908 0.23236 0.23384 0.23845 0.23965 0.24457 0.24880 0.25041 0.25186 0.25710 0.26566 0.27006 0.27601 0.29379 0.30096 0.30624 0.31155 0.32096 0.32232 0.32308 0.32490 0.32952 0.33042 0.33193 0.33310 0.33707 0.33736 0.33810 0.33894 0.34033 0.34137 0.34278 0.34516 0.34747 0.35106 0.35548 0.36061 0.36446 0.37570 0.38427 0.39214 0.41492 0.41864 0.43472 0.43987 0.44929 0.45235 0.46001 0.47001 0.48337 0.49365 0.52350 0.56518 0.56925 0.58104 0.59490 -3.77232372e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.64160 2.62453 2.06297 2.63982 2.83823 2.62435 2.06318 2.67271 2.06590 2.67207 2.94275 2.06547 5.01115 2.89284 2.29328 2.53721 2.52808 2.53042 2.59590 2.59918 2.56179 2.05230 2.60174 2.05207 2.60938 2.73205 2.73524 4.69019 4.20509 2.87853 2.87930 2.87823 2.07867 2.08467 2.07709 2.07877 2.07739 2.08506 2.07698 2.07676 2.08153 2.07774 2.07322 2.07526 2.07749 2.07717 2.07265 2.09432 2.09015 2.09867 2.08584 2.10010 2.09409 2.09247 2.09122 2.09925 2.13486 2.06357 2.08357 2.02616 2.15485 2.09695 2.13268 2.07623 2.07424 1.53176 2.18733 2.07065 2.02085 1.94504 1.95824 1.95575 1.86325 1.86138 1.87450 2.17389 2.28127 1.82756 2.27607 1.87217 2.13491 2.27666 1.87415 2.13228 1.92830 2.16365 2.19041 1.92254 2.19024 2.15987 1.72725 1.87649 1.87115 1.87737 1.94127 1.94338 1.94998 1.95057 1.88861 1.95060 1.88860 1.89236 1.89131 2.62250 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0.00014 0.00014 0.00013 0.00017 0.00017 0.00016 0.00012 0.00013 0.00011 0.00022 0.00019 0.00025 0.00022 0.00018 0.00024 0.00023 0.00020 0.00026 -0.00003 -0.00006 -0.00006 -0.00003 -0.00005 -0.00006 -0.00007 -0.00009 -0.00010 0.00069 0.00069 0.00071 2.64161 2.62452 2.06297 2.63980 2.83824 2.62437 2.06318 2.67267 2.06590 2.67206 2.94278 2.06547 5.01108 2.89280 2.29327 2.53720 2.52810 2.53041 2.59592 2.59919 2.56180 2.05230 2.60174 2.05207 2.60938 2.73205 2.73523 4.68875 4.20513 2.87853 2.87930 2.87822 2.07867 2.08468 2.07709 2.07877 2.07739 2.08506 2.07698 2.07676 2.08154 2.07774 2.07322 2.07527 2.07749 2.07717 2.07265 2.09432 2.09015 2.09868 2.08585 2.10007 2.09411 2.09246 2.09122 2.09925 2.13486 2.06359 2.08355 2.02618 2.15479 2.09697 2.13266 2.07623 2.07425 1.53207 2.18737 2.07060 2.02086 1.94504 1.95824 1.95577 1.86323 1.86138 1.87448 2.17388 2.28128 1.82756 2.27608 1.87217 2.13491 2.27666 1.87416 2.13227 1.92830 2.16367 2.19039 1.92254 2.19024 2.15988 1.72778 1.87650 1.87111 1.87736 1.94128 1.94336 1.95001 1.95056 1.88862 1.95057 1.88860 1.89238 1.89130 2.62221 1.94844 1.95133 1.88886 1.89223 1.88972 1.89154 1.95360 1.95017 1.89392 1.89317 1.88583 1.88491 1.95346 1.90295 1.90585 1.89167 1.90469 1.90467 1.93550 1.91810 1.90204 1.89052 1.90795 1.90958 2.82500 2.57046 -0.00448 3.05180 -3.13649 -0.08021 0.00651 -3.12526 3.13847 0.00670 0.00441 3.12212 -3.05217 0.06554 -1.55374 0.53464 2.64509 1.50213 -2.69266 -0.58222 -0.00637 3.08245 -3.12397 -0.03514 0.00791 3.03950 -3.08033 -0.04874 -2.01495 1.07547 -0.00797 3.12381 -3.04345 0.08833 0.39309 -2.64393 -2.86277 0.38340 0.17059 -2.29145 2.10787 -2.61219 0.56724 0.42748 -2.67628 0.92445 -2.12241 -3.12001 0.06313 -0.00807 -3.10811 3.11943 0.12903 0.01005 -2.98035 -0.01986 3.13630 3.13022 0.00318 0.00314 3.10241 -3.13081 -0.03154 -0.00845 2.98511 -3.13695 -0.14339 -1.21801 0.87175 2.96412 1.97139 -2.22203 -0.12966 -1.74288 0.34976 2.42940 1.56960 -2.62094 -0.54130 1.84624 1.05340 3.13113 -1.07098 -0.99018 1.08755 -3.11456 3.10570 -1.09976 0.98131 -1.02846 1.09476 -3.10646 1.01840 -3.14157 -1.05960 -3.08119 -0.95797 1.12400 -1.07731 1.04999 3.12632 -3.12908 -1.00179 1.07454 0.97166 3.09896 -1.10789 -1.81000 0.30653 2.35507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001617 0.000337 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.836334e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 6 9 11 11 12 12 12 16 16 17 17 17 18 18 21 22 23 24 25 25 25 26 26 26 30 30 30 34 34 34 38 38 38 42 42 42 2 6 7 3 12 4 8 5 9 6 11 10 33 16 23 13 14 15 21 22 18 19 21 20 22 42 38 28 25 26 30 34 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 1.3979 1.3888 1.0917 1.3969 1.5019 1.3887 1.0918 1.4143 1.0932 1.414 1.5572 1.093 2.6518 1.5308 1.2136 1.3426 1.3378 1.339 1.3737 1.3754 1.3556 1.086 1.3768 1.0859 1.3808 1.4457 1.4474 2.4819 2.2252 1.5232 1.5237 1.5231 1.1 1.1032 1.0991 1.1 1.0993 1.1034 1.0991 1.099 1.1015 1.0995 1.0971 1.0982 1.0994 1.0992 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 5 5 16 2 2 2 13 13 14 11 11 21 18 18 19 17 17 20 16 16 17 16 16 18 11 24 24 24 26 26 30 25 25 25 27 27 28 23 25 25 25 31 31 32 25 25 25 35 35 36 22 22 22 39 39 40 21 21 21 43 43 44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 11 11 11 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 25 25 25 25 25 25 26 26 26 26 26 26 28 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 6 7 7 3 12 12 4 8 8 5 9 9 6 11 11 5 10 10 33 16 23 23 13 14 15 14 15 15 21 22 22 19 21 21 20 22 22 17 42 42 18 38 38 28 26 30 34 30 34 34 27 28 29 28 29 29 26 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 119.9958 119.757 120.2449 119.5101 120.3268 119.9824 119.8898 119.8181 120.2779 122.3186 118.2337 119.3799 116.0901 123.4637 120.1461 122.1934 118.959 118.8452 87.7632 125.325 118.6394 115.7862 111.4424 112.1987 112.0563 106.7566 106.6494 107.4008 124.5547 130.707 104.7117 130.4093 107.2675 122.3214 130.4432 107.3809 122.1707 110.4835 123.9681 125.5011 110.1533 125.4915 123.7516 98.9639 107.515 107.2091 107.5651 111.2263 111.3477 111.7254 111.7593 108.2093 111.7609 108.2088 108.4241 108.364 150.2584 111.6394 111.8032 108.2192 108.4174 108.2755 108.3767 111.9339 111.7373 108.5115 108.4706 108.0496 107.9981 111.9255 109.0313 109.1973 108.3838 109.1308 109.1301 110.8957 109.8995 108.9789 108.3188 109.3173 109.4104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A82 9 33 30 13 -1 161.8919 -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 6 6 7 7 2 2 7 7 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 3 5 4 4 11 11 4 4 6 6 4 4 4 5 5 23 23 5 16 11 11 22 22 11 11 21 21 19 19 21 21 18 18 19 19 17 17 20 20 16 16 16 17 17 17 16 16 16 18 18 18 11 24 24 24 30 30 30 34 34 34 24 24 24 26 26 26 34 34 34 24 24 24 26 26 26 30 30 30 25 27 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 2 2 2 2 6 6 6 6 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 9 9 6 6 6 6 11 11 11 11 30 30 30 16 16 16 16 23 23 21 21 21 21 22 22 22 22 18 18 18 18 21 21 21 21 22 22 22 22 42 42 42 42 42 42 38 38 38 38 38 38 28 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 28 28 3 12 3 12 5 10 5 10 4 8 4 8 13 14 15 13 14 15 5 9 5 9 6 11 6 11 33 33 1 10 1 10 16 23 16 23 25 31 32 21 22 21 22 28 28 17 42 17 42 18 38 18 38 20 22 20 22 16 42 16 42 16 38 16 38 43 44 45 43 44 45 39 40 41 39 40 41 26 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 23 23 -0.2571 174.8572 -179.7081 -4.5938 0.3736 -179.0652 179.822 0.3831 0.2517 178.8855 -174.8796 3.7541 -89.0492 30.6079 151.5276 86.042 -154.3009 -33.3813 -0.3634 176.6196 -178.9908 -2.0078 0.4519 174.1537 -176.4978 -2.7959 -115.4289 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0402895687 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.89527959999987 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0.1512101 0.1227603 0.0738081 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= 463 463 463 463 463 MxSgAt= 45 MxSgA2= 45. 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= 462 462 462 462 462 MxSgAt= 45 MxSgA2= 45. 1 0.7643 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C C C C H H H H B C F F F C C C H H N N H I C C H H H C H H H C H H H C H H H C H H H 13 13 13 13 13 13 1 1 1 1 11 13 19 19 19 13 13 13 1 1 14 14 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 -0.01376 0.01981 -0.01390 0.02627 -0.03894 0.02546 0.00068 0.00069 -0.00128 -0.00145 0.04972 -0.00590 0.00756 0.00133 0.00183 -0.03131 -0.00459 -0.00190 -0.00027 -0.00040 0.05687 0.05156 -0.00732 0.00000 0.00045 0.00819 -0.00012 -0.00020 -0.00005 0.00035 0.00001 -0.00001 -0.00001 0.00007 0.00000 -0.00001 0.00000 -0.00327 0.00214 0.00076 0.00094 -0.00449 0.00276 0.00139 0.00027 -15.46474 22.27021 -15.62242 29.53176 -43.77317 28.61643 3.03283 3.10071 -5.73464 -6.47191 71.31627 -6.63556 31.81806 5.59216 7.71180 -35.19382 -5.16125 -2.13554 -1.18501 -1.79283 18.37506 16.65892 -32.72355 0.00019 0.50936 9.20885 -0.52039 -0.90773 -0.24500 0.39557 0.04748 -0.02536 -0.03558 0.08022 0.01755 -0.02743 0.00482 -3.67708 9.58750 3.40513 4.21502 -5.05049 12.32519 6.23088 1.22194 -5.51821 7.94656 -5.57447 10.53767 -15.61935 10.21105 1.08219 1.10641 -2.04626 -2.30934 25.44742 -2.36773 11.35348 1.99542 2.75176 -12.55803 -1.84166 -0.76201 -0.42284 -0.63973 6.55668 5.94432 -11.67658 0.00007 0.18175 3.28595 -0.18569 -0.32390 -0.08742 0.14115 0.01694 -0.00905 -0.01269 0.02863 0.00626 -0.00979 0.00172 -1.31207 3.42106 1.21504 1.50403 -1.80214 4.39793 2.22333 0.43602 -5.15848 7.42854 -5.21108 9.85074 -14.60116 9.54541 1.01164 1.03429 -1.91287 -2.15880 23.78855 -2.21338 10.61336 1.86534 2.57238 -11.73939 -1.72161 -0.71234 -0.39528 -0.59802 6.12926 5.55682 -10.91540 0.00006 0.16990 3.07174 -0.17358 -0.30279 -0.08172 0.13195 0.01584 -0.00846 -0.01187 0.02676 0.00585 -0.00915 0.00161 -1.22654 3.19804 1.13583 1.40598 -1.68466 4.11124 2.07840 0.40760 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 -0.036387 0.076308 -0.034643 0.055252 -0.041825 0.085202 -0.001098 -0.000971 -0.001974 -0.002849 0.116911 0.001221 0.013440 0.002446 0.000831 0.036391 0.013749 0.003927 -0.001317 0.002502 0.095881 0.014871 -0.003553 0.001263 0.001324 0.013401 0.001899 0.013809 0.002188 0.001670 0.000858 0.000749 0.001772 0.001854 0.001103 0.001389 0.002243 -0.002480 -0.002207 -0.001214 0.001388 -0.002326 -0.003159 -0.001130 -0.002477 0.014366 -0.016030 0.011987 -0.005431 0.010556 -0.032382 0.001554 0.002667 -0.001401 -0.002795 -0.068845 0.001172 -0.000093 -0.000542 -0.003306 -0.036926 -0.006974 -0.014296 0.004044 -0.003243 -0.168815 -0.175947 -0.015259 -0.000658 -0.000518 -0.005842 0.000080 -0.006319 -0.001604 -0.001112 -0.000790 -0.000590 -0.001526 -0.000616 -0.000315 -0.000563 -0.000353 0.001399 0.001295 0.003107 -0.000060 0.004589 0.002400 0.005862 0.005124 0.022022 -0.060278 0.022656 -0.049821 0.031268 -0.052820 -0.000456 -0.001696 0.003376 0.005643 -0.048066 -0.002394 -0.013348 -0.001904 0.002475 0.000535 -0.006775 0.010369 -0.002727 0.000741 0.072934 0.161076 0.018812 -0.000605 -0.000806 -0.007560 -0.001978 -0.007490 -0.000584 -0.000558 -0.000068 -0.000159 -0.000245 -0.001238 -0.000788 -0.000826 -0.001890 0.001082 0.000912 -0.001894 -0.001328 -0.002263 0.000759 -0.004732 -0.002647 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 -0.028642 0.070814 -0.034275 0.062123 -0.039855 0.043201 -0.001780 -0.002366 -0.002717 -0.000694 0.133085 0.000751 -0.020965 -0.005237 -0.003316 0.011170 -0.000723 0.003812 -0.001800 0.000231 -0.015874 0.008093 0.012955 0.000112 -0.000408 0.005403 0.001960 0.003719 0.000987 0.000260 0.000334 -0.000202 -0.000023 -0.000599 -0.000390 -0.000421 -0.001165 0.001478 0.000448 0.004511 0.003570 -0.000209 0.000123 0.003668 0.001465 0.001526 -0.004841 0.002311 -0.010685 -0.003211 -0.006848 0.000812 -0.000197 -0.002526 -0.001806 0.145464 0.000046 0.006598 -0.005254 0.007100 0.049936 0.008147 0.019060 -0.000636 -0.004114 0.259363 0.247414 -0.004311 0.000400 0.000662 -0.000011 0.000535 0.000570 -0.001367 0.001508 0.001239 0.000933 0.002672 0.000178 0.000276 -0.000398 0.000195 -0.004485 -0.002123 -0.003445 -0.002523 -0.002274 -0.000642 -0.002220 -0.000293 -0.001973 -0.004034 0.000960 -0.009242 0.000389 -0.001360 -0.001606 0.000403 0.000955 -0.000775 0.079822 -0.000704 -0.004711 0.004091 -0.004541 0.012247 0.003110 0.009137 0.001775 0.000693 -0.011461 0.011600 -0.009826 0.000024 -0.000443 0.000199 0.000775 0.000262 -0.000338 0.000045 0.000291 -0.000117 -0.000170 -0.000058 -0.000088 0.000064 -0.000197 -0.004078 -0.003463 -0.002514 -0.001689 -0.004171 -0.004384 -0.001695 -0.001785 0.912 0.4101 -0.0082 -0.1429 0.3362 0.9309 -0.3845 0.8478 -0.3652 -0.0493 0.0211 0.0282 -6.613 2.828 3.785 -2.36 1.009 1.351 -2.206 0.943 1.263 1 C 13 -0.061 0.1852 0.9808 -0.4737 0.8596 -0.1918 0.8786 0.4763 -0.0352 -0.0607 -0.0542 0.1149 -8.151 -7.267 15.417 -2.908 -2.593 5.501 -2.719 -2.424 5.143 2 C 13 0.8834 0.4674 -0.033 0.0145 0.0431 0.999 -0.4683 0.883 -0.0313 -0.0529 0.0227 0.0301 -7.094 3.05 4.043 -2.531 1.088 1.443 -2.366 1.017 1.349 3 C 13 -0.0684 0.2824 0.9568 -0.5327 0.8006 -0.2744 0.8435 0.5285 -0.0957 -0.0518 -0.0436 0.0954 -6.949 -5.851 12.8 -2.48 -2.088 4.567 -2.318 -1.952 4.27 4 C 13 0.88 0.4741 0.0279 0.2833 -0.5712 0.7704 -0.3812 0.67 0.637 -0.0634 0.0298 0.0336 -8.507 3.999 4.509 -3.036 1.427 1.609 -2.838 1.334 1.504 5 C 13 0.0816 -0.1043 0.9912 -0.3035 0.9447 0.1244 0.9493 0.311 -0.0454 -0.0532 -0.0464 0.0997 -7.144 -6.232 13.377 -2.549 -2.224 4.773 -2.383 -2.079 4.462 6 C 13 0.8948 0.4464 -0.0063 -0.1875 0.3886 0.9021 -0.4052 0.8061 -0.4314 -0.002 -0.0013 0.0033 -1.063 -0.702 1.765 -0.379 -0.251 0.63 -0.354 -0.234 0.589 7 H 1 0.897 0.442 -0.0027 0.0379 -0.0709 0.9968 -0.4404 0.8942 0.0803 -0.0021 -0.0017 0.0039 -1.14 -0.924 2.064 -0.407 -0.33 0.736 -0.38 -0.308 0.688 8 H 1 0.779 0.6025 0.1737 -0.4581 0.736 -0.4984 -0.4281 0.3087 0.8494 -0.0046 -4.0E-4 0.005 -2.475 -0.19 2.665 -0.883 -0.068 0.951 -0.826 -0.064 0.889 9 H 1 0.758 0.6226 0.1944 -0.623 0.7794 -0.0666 -0.193 -0.0706 0.9787 -0.0039 -0.0022 0.0061 -2.071 -1.16 3.231 -0.739 -0.414 1.153 -0.691 -0.387 1.078 10 H 1 -0.2222 0.8823 -0.415 -0.5776 0.2238 0.785 0.7855 0.4141 0.4599 -0.1399 -0.1323 0.2722 -23.953 -22.659 46.612 -8.547 -8.085 16.632 -7.99 -7.558 15.548 11 B 11 -0.0512 0.1962 0.9792 0.724 -0.6681 0.1716 0.6879 0.7177 -0.1078 -0.0025 5.0E-4 0.002 -0.34 0.072 0.268 -0.121 0.026 0.096 -0.114 0.024 0.089 12 C 13 0.6035 0.7847 -0.1415 -0.0618 0.2229 0.9729 0.795 -0.5784 0.183 -0.0154 -0.0148 0.0302 -7.718 -7.456 15.174 -2.754 -2.66 5.414 -2.574 -2.487 5.061 13 F 19 0.3383 -0.3544 0.8717 0.6334 0.7708 0.0675 0.6959 -0.5293 -0.4853 -0.0056 -0.0045 0.0101 -2.816 -2.254 5.069 -1.005 -0.804 1.809 -0.939 -0.752 1.691 14 F 19 -0.3619 0.6612 0.6571 0.7047 0.6555 -0.2715 0.6103 -0.3648 0.7032 -0.006 -0.005 0.011 -3.015 -2.506 5.521 -1.076 -0.894 1.97 -1.006 -0.836 1.842 15 F 19 0.1702 0.8717 -0.4595 -0.5662 0.4681 0.6785 0.8065 0.1447 0.5732 -0.0412 -0.0327 0.0739 -5.529 -4.386 9.915 -1.973 -1.565 3.538 -1.844 -1.463 3.307 16 C 13 -0.2675 -0.5551 0.7876 -0.1953 0.8316 0.5199 0.9436 0.0147 0.3309 -0.0117 -0.0049 0.0166 -1.575 -0.652 2.227 -0.562 -0.233 0.795 -0.525 -0.218 0.743 17 C 13 0.2293 0.8701 -0.4363 0.7519 -0.443 -0.4882 0.6181 0.2161 0.7558 -0.0179 -0.0107 0.0286 -2.398 -1.435 3.833 -0.856 -0.512 1.368 -0.8 -0.479 1.279 18 C 13 0.1323 -0.205 0.9698 0.949 0.3087 -0.0642 -0.2862 0.9288 0.2354 -0.0032 -0.0019 0.005 -1.701 -0.992 2.694 -0.607 -0.354 0.961 -0.567 -0.331 0.899 19 H 1 -0.3159 0.8472 -0.4271 0.5461 0.5305 0.6483 0.7758 -0.0284 -0.6303 -0.0037 -0.0022 0.0058 -1.963 -1.151 3.114 -0.7 -0.411 1.111 -0.655 -0.384 1.039 20 H 1 -0.652 -0.3707 0.6615 -0.231 0.928 0.2923 0.7222 -0.0377 0.6907 -0.1763 -0.1685 0.3448 -6.799 -6.498 13.296 -2.426 -2.319 4.745 -2.268 -2.167 4.435 21 N 14 0.0419 0.997 -0.065 0.8001 -0.0724 -0.5954 0.5984 0.0271 0.8008 -0.1764 -0.17 0.3463 -6.802 -6.556 13.358 -2.427 -2.339 4.766 -2.269 -2.187 4.456 22 N 14 -0.4991 0.8545 0.1442 0.8146 0.4059 0.4143 -0.2955 -0.3243 0.8986 -0.0245 7.0E-4 0.0238 -13.064 0.379 12.685 -4.661 0.135 4.526 -4.358 0.126 4.231 23 H 1 -0.1978 -0.0529 0.9788 -0.0662 0.997 0.0404 0.978 0.0568 0.2008 -7.0E-4 -7.0E-4 0.0014 -0.074 -0.071 0.145 -0.026 -0.025 0.052 -0.025 -0.024 0.048 24 I 127 -0.148 0.4892 0.8595 0.3462 0.8397 -0.4184 0.9264 -0.2357 0.2936 -0.0012 -5.0E-4 0.0016 -0.157 -0.062 0.22 -0.056 -0.022 0.078 -0.052 -0.021 0.073 25 C 13 0.1095 -0.4251 0.8985 -0.2281 0.869 0.439 0.9675 0.2531 0.0018 -0.0077 -0.0072 0.0148 -1.027 -0.961 1.988 -0.367 -0.343 0.709 -0.343 -0.32 0.663 26 C 13 0.0448 -0.35 0.9357 -0.5644 0.764 0.3128 0.8243 0.5421 0.1633 -0.0022 -0.0011 0.0033 -1.197 -0.561 1.757 -0.427 -0.2 0.627 -0.399 -0.187 0.586 27 H 1 0.0211 -0.2686 0.963 -0.1771 0.947 0.268 0.984 0.1762 0.0276 -0.0076 -0.0069 0.0145 -4.029 -3.703 7.731 -1.437 -1.321 2.759 -1.344 -1.235 2.579 28 H 1 -0.2364 0.9717 0.0038 0.3576 0.0833 0.9302 0.9035 0.2213 -0.3671 -0.0018 -0.0011 0.003 -0.985 -0.608 1.593 -0.351 -0.217 0.568 -0.328 -0.203 0.531 29 H 1 -0.4443 0.3349 0.8309 0.0914 0.9396 -0.3299 0.8912 0.0707 0.4481 -0.0013 -0.0011 0.0024 -0.181 -0.148 0.329 -0.064 -0.053 0.117 -0.06 -0.049 0.11 30 C 13 -0.4385 -0.4683 0.7671 -0.3932 0.8674 0.3048 0.8082 0.168 0.5645 -0.001 -8.0E-4 0.0018 -0.509 -0.448 0.956 -0.182 -0.16 0.341 -0.17 -0.149 0.319 31 H 1 -0.5351 -0.0626 0.8425 0.0672 0.9909 0.1162 0.8421 -0.1188 0.5261 -7.0E-4 -6.0E-4 0.0014 -0.397 -0.329 0.726 -0.142 -0.118 0.259 -0.132 -0.11 0.242 32 H 1 -0.5526 0.2099 0.8066 0.1376 0.9775 -0.1601 0.822 -0.0225 0.569 -0.0021 -0.0015 0.0036 -1.131 -0.801 1.933 -0.404 -0.286 0.69 -0.377 -0.267 0.645 33 H 1 -0.0485 0.0448 0.9978 0.2259 0.9736 -0.0327 0.9729 -0.2239 0.0573 -0.0012 -8.0E-4 0.002 -0.168 -0.101 0.269 -0.06 -0.036 0.096 -0.056 -0.034 0.09 34 C 13 -0.127 0.0721 0.9893 0.255 0.9662 -0.0377 0.9586 -0.2475 0.1411 -8.0E-4 -4.0E-4 0.0012 -0.443 -0.221 0.664 -0.158 -0.079 0.237 -0.148 -0.074 0.222 35 H 1 0.1778 0.0363 0.9834 0.1888 0.9795 -0.0703 0.9658 -0.1982 -0.1673 -9.0E-4 -6.0E-4 0.0015 -0.478 -0.346 0.824 -0.171 -0.123 0.294 -0.159 -0.115 0.275 36 H 1 -0.0145 0.1147 0.9933 0.3627 0.9263 -0.1016 0.9318 -0.3588 0.055 -0.0019 -8.0E-4 0.0027 -1.022 -0.42 1.442 -0.365 -0.15 0.515 -0.341 -0.14 0.481 37 H 1 0.7618 0.1952 0.6177 -0.5006 0.7826 0.37 -0.4112 -0.5911 0.6939 -0.0057 -0.0015 0.0072 -0.77 -0.198 0.968 -0.275 -0.071 0.345 -0.257 -0.066 0.323 38 C 13 0.7296 0.3434 0.5915 -0.6382 0.6528 0.4082 -0.246 -0.6752 0.6954 -0.0037 -0.0013 0.005 -1.983 -0.698 2.681 -0.708 -0.249 0.957 -0.662 -0.233 0.894 39 H 1 0.7633 -0.2291 0.604 -0.3631 0.6212 0.6945 0.5343 0.7494 -0.391 -0.0053 -0.0023 0.0076 -2.825 -1.249 4.074 -1.008 -0.446 1.454 -0.942 -0.417 1.359 40 H 1 0.6952 -0.5637 0.446 -0.0291 0.5979 0.8011 0.7183 0.5699 -0.3992 -0.0031 -0.0025 0.0056 -1.667 -1.333 3.0 -0.595 -0.475 1.07 -0.556 -0.444 1.001 41 H 1 0.5486 0.3252 0.7703 0.8311 -0.3127 -0.4599 0.0913 0.8924 -0.4418 -0.0056 -0.001 0.0066 -0.757 -0.133 0.89 -0.27 -0.047 0.318 -0.253 -0.044 0.297 42 C 13 0.8193 0.3317 0.4676 -0.5707 0.5497 0.6099 0.0547 0.7666 -0.6398 -0.0035 -0.0026 0.0061 -1.855 -1.383 3.238 -0.662 -0.493 1.155 -0.619 -0.461 1.08 43 H 1 0.4336 -0.0054 0.9011 0.8029 -0.4517 -0.389 0.4091 0.8921 -0.1915 -0.0058 -0.0021 0.0079 -3.089 -1.13 4.219 -1.102 -0.403 1.506 -1.031 -0.377 1.407 44 H 1 3.18940112e+00 -1.99102224e+00 -5.60622326e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 6 6 6 6 6 6 1 1 1 1 5 6 9 9 9 6 6 6 1 1 7 7 1 53 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 0.001990736 -0.002821839 0.000861105 0.002173815 -0.005456646 0.000251312 0.001341507 0.001426077 0.009568562 -0.001379975 -0.000420756 -0.009581517 0.001674707 -0.001969900 0.005175034 -0.004497009 0.007406330 -0.000078425 0.000765646 -0.001699648 -0.002277795 -0.000971267 0.000536829 -0.005358123 -0.000163219 0.001292486 0.001939117 0.000564305 -0.000779322 -0.000145465 -0.000013525 -0.001492381 0.001535297 -0.000741068 0.005151769 -0.001103601 -0.001042592 -0.000529906 -0.000317819 -0.000070897 0.000436813 0.001533175 -0.000156251 -0.001418314 -0.000432938 -0.001243609 -0.003563651 0.002247635 0.001044429 0.013368026 -0.002990195 -0.007549661 -0.005730349 0.008103005 0.000951180 -0.006224624 -0.000052674 0.003197834 0.000452668 -0.002956158 0.000875725 -0.003966067 0.000805662 0.004473786 0.008601989 -0.006271105 0.000543045 0.000776920 -0.001660584 0.000180001 -0.000339371 -0.000356242 0.001995189 -0.002749693 -0.007893426 -0.004641158 -0.000333625 0.005789969 -0.001464959 0.004007913 0.000891540 0.000639454 0.000843706 0.000220622 0.003051528 0.001048066 -0.009530686 -0.007224594 -0.000166527 0.005540022 -0.001300417 0.003593284 0.002607783 0.004537318 -0.004541383 0.004176928 0.001207744 0.001447156 -0.000215286 -0.003146068 0.003971030 0.003096829 0.005271602 -0.006512307 0.004197116 0.002437389 -0.000205157 -0.008063712 -0.001538673 -0.000061639 -0.000430734 0.007531350 -0.007481963 0.003831832 -0.003771109 0.002092431 -0.005140539 -0.000822588 0.001419086 0.001983421 -0.003462874 0.000029592 0.000440245 -0.002603221 -0.001224147 -0.003322149 0.000644025 0.000481276 0.002226220 0.000623471 -0.000297458 0.000757522 0.000088950 0.001603223 0.000399218 0.013368026 0.003691366 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7644 0.7642 0.7644 0.7647 0.7647 0.7645 0.7644 0.7644 0.7644 0.7644 0.7645 0.7645 0.7645 0.7646 0.7647 0.7649 0.7649 0.7652 0.7657 0.7654 0.7650 0.7655 0.7648 0.7637 0.7658 0.7657 0.7655 0.7655 0.7654 0.7654 0.7653 0.7654 0.7654 0.7655 0.7655 0.7656 0.7658 0.7665 0.7666 0.7665 0.7669 0.7667 0.7667 0.7667 0.7665 0.7665 0.7665 0.7664 0.7663 0.7663 0.7663 0.7662 0.7661 0.7659 0.7661 0.7659 0.7659 0.7659 0.7659 0.7659 0.7659 0.7660 0.7659 0.7659 open 1 1 1 -1353.53932534551 -1353.53932919438 -0.000003848876 -1353.53932945070 -0.000000256321 -1353.53932946098 -0.000000010279 -1353.53932946446 -0.000000003476 -1353.53932946513 -0.000000000668 -1353.53932946542 -0.000000000289 -1353.53932946557 -0.000000000157 -1353.53932946559 -0.000000000020 -1353.53932946563 -0.000000000039 -1353.53932946564 -0.000000000008 -1353.53932947 11 0.7659 1.158924291107e+03 -7.530495277080e+03 2.799895616138e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572414280 LenY= 1572194788 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. 0.7659 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C C C C H H H H B C F F F C C C H H N N H I C C H H H C H H H C H H H C H H H C H H H 13 13 13 13 13 13 1 1 1 1 11 13 19 19 19 13 13 13 1 1 14 14 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 -0.01574 0.02228 -0.01612 0.02581 -0.04108 0.02495 0.00075 0.00078 -0.00151 -0.00162 0.04975 -0.00670 0.00841 0.00135 0.00215 -0.03112 -0.00456 -0.00169 -0.00021 -0.00037 0.05538 0.04942 -0.00719 0.00000 -0.00009 0.00181 0.00000 0.00005 0.00013 0.00538 -0.00004 0.00020 -0.00006 0.00015 -0.00001 -0.00000 0.00001 -0.00243 0.00202 0.00057 0.00106 -0.00339 0.00277 0.00121 0.00036 -17.68965 25.04937 -18.12154 29.01572 -46.18165 28.04624 3.34787 3.47768 -6.75622 -7.25826 71.36618 -7.53354 35.37402 5.69290 9.04322 -34.98942 -5.12468 -1.90325 -0.93006 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19.26696 56.62333 2-A. 2.05790930e+00 -3.01440418e+00 -4.24001238e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2307 -7.6619 -1.0777 9.3395 -158.4294 -146.5662 -154.4859 -17.3638 -10.5142 5.2373 -5.2689 6.5943 -1.3254 -17.3638 -10.5142 5.2373 -64.1713 -156.8877 -29.7874 -38.4238 -29.3192 -48.6671 -53.0950 22.6866 -8.1730 27.3853 -6800.1186 -6510.1136 -976.8183 -49.5090 -135.1899 -148.5144 52.9782 7.2058 4.2037 -2267.7634 -1319.4253 -1279.5645 114.6420 -72.3628 44.7955 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1353.5393295 0.765889 0. 0.750207 6.28E-9 4.776E-6 6.2967896,-5.6469499,-0.6498397,-11.5183759,-9.7104954,0.3935052 C01 [X(C16H22B1F3I1N2)] 3.0519528 -1.9513431 -0.6158281 -0.000000464 0.000001183 -0.000002397 0.000002845 -0.000004032 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AuxInfo=1/0/N:38,42,1,3,6,4,18,17,2,5,16,12,11,13,14,15,22,21;26,30,34,25,24/E:(1,2)(3,4)(5,6)(7,8)(14,15,16)(17,18);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;/rA:45nC3C3C3C3C3C3HHHHBCFFFC3C3C3HHNNHICCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s2;s12;s12;s12;s11;;s17;s17;s18;s16s17;s16s18;s11;;s24;s25;s26;s26;s26;s25;s30;s30;s30;s25;s34;s34;s34;s22;s38;s38;s38;s21;s42;s42;s42;/rC:.765,2.7328,1.6203;.6392,3.2403,.3238;1.1319,2.502,-.7549;1.7361,1.2714,-.5329;1.8845,.7247,.763;1.3714,1.5008,1.8279;.3772,3.3042,2.4658;1.0201,2.885,-1.7711;2.0615,.691,-1.4003;1.447,1.1131,2.847;2.4368,-.706,1.0333;-.116,4.5151,.0784;-1.4204,4.2794,-.1352;-.0408,5.3551,1.1169;.3372,5.1686,-.9989;3.3196,-1.5097,.0751;4.248,-3.2983,-.9473;4.8354,-2.1882,-1.4575;4.4056,-4.3477,-1.1784;5.6146,-2.0847,-2.2068;3.3274,-2.8806,-.0126;4.2719,-1.0965,-.8272;2.0697,-1.2924,2.0304;-3.681,-2.0223,-.4633;-1.7296,-1.084,.0499;-1.3564,-1.5411,1.4542;-1.2558,-2.6348,1.5138;-.384,-1.0907,1.7163;-2.0988,-1.2194,2.1982;-.7128,-1.5682,-.9763;-.6242,-2.6647,-.9734;-.9733,-1.2436,-1.9938;.2705,-1.1409,-.7159;-1.9159,.4265,-.0104;-2.198,.7655,-1.0171;-2.6804,.7709,.6999;-.9617,.9075,.2568;4.7673,.2564,-.9657;4.2923,.7836,-1.8056;4.5542,.8116,-.0438;5.8533,.2286,-1.1262;2.4444,-3.7432,.74;2.7044,-3.7347,1.8081;1.4058,-3.3992,.6344;2.5306,-4.7662,.3538; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 129 C1[X(C16H22BF3IN2)] 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 0 414.89527959999987 AuxInfo=1/0/N:38,42,1,3,6,4,18,17,2,5,16,12,11,13,14,15,22,21;26,30,34,25,24/E:(1,2)(3,4)(5,6)(7,8)(14,15,16)(17,18);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;/rA:45nC3C3C3C3C3C3HHHHBCFFFC3C3C3HHNNHICCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s2;s12;s12;s12;s11;;s17;s17;s18;s16s17;s16s18;s11;;s24;s25;s26;s26;s26;s25;s30;s30;s30;s25;s34;s34;s34;s22;s38;s38;s38;s21;s42;s42;s42;/rC:.765,2.7328,1.6203;.6392,3.2403,.3238;1.1319,2.502,-.7549;1.7361,1.2714,-.5329;1.8845,.7247,.763;1.3714,1.5008,1.8279;.3772,3.3042,2.4658;1.0201,2.885,-1.7711;2.0615,.691,-1.4003;1.447,1.1131,2.847;2.4368,-.706,1.0333;-.116,4.5151,.0784;-1.4204,4.2794,-.1352;-.0408,5.3551,1.1169;.3372,5.1686,-.9989;3.3196,-1.5097,.0751;4.248,-3.2983,-.9473;4.8354,-2.1882,-1.4575;4.4056,-4.3477,-1.1784;5.6146,-2.0847,-2.2068;3.3274,-2.8806,-.0126;4.2719,-1.0965,-.8272;2.0697,-1.2924,2.0304;-3.681,-2.0223,-.4633;-1.7296,-1.084,.0499;-1.3564,-1.5411,1.4542;-1.2558,-2.6348,1.5138;-.384,-1.0907,1.7163;-2.0988,-1.2194,2.1982;-.7128,-1.5682,-.9763;-.6242,-2.6647,-.9734;-.9733,-1.2436,-1.9938;.2705,-1.1409,-.7159;-1.9159,.4265,-.0104;-2.198,.7655,-1.0171;-2.6804,.7709,.6999;-.9617,.9075,.2568;4.7673,.2564,-.9657;4.2923,.7836,-1.8056;4.5542,.8116,-.0438;5.8533,.2286,-1.1262;2.4444,-3.7432,.74;2.7044,-3.7347,1.8081;1.4058,-3.3992,.6344;2.5306,-4.7662,.3538; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 12 12 12 12 12 12 1 1 1 1 11 12 19 19 19 12 12 12 1 1 14 14 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 3 0 1 1 1 0 0 0 1 1 2 2 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "34_tBuI_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 6 9 11 11 12 12 12 16 16 17 17 17 18 18 21 22 23 24 25 25 25 26 26 26 30 30 30 34 34 34 38 38 38 42 42 42 2 6 7 3 12 4 8 5 9 6 11 10 33 16 23 13 14 15 21 22 18 19 21 20 22 42 38 28 25 26 30 34 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 1.3979 1.3888 1.0917 1.3969 1.5019 1.3887 1.0918 1.4143 1.0932 1.414 1.5572 1.093 2.6518 1.5308 1.2136 1.3426 1.3378 1.339 1.3737 1.3754 1.3556 1.086 1.3768 1.0859 1.3808 1.4457 1.4474 2.4819 2.2252 1.5232 1.5237 1.5231 1.1 1.1032 1.0991 1.1 1.0993 1.1034 1.0991 1.099 1.1015 1.0995 1.0971 1.0982 1.0994 1.0992 1.0968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 5 5 16 2 2 2 13 13 14 11 11 21 18 18 19 17 17 20 16 16 17 16 16 18 11 24 24 24 26 26 30 25 25 25 27 27 28 23 25 25 25 31 31 32 25 25 25 35 35 36 22 22 22 39 39 40 21 21 21 43 43 44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 11 11 11 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 25 25 25 25 25 25 26 26 26 26 26 26 28 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 6 7 7 3 12 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A82 A83 9 9 33 33 30 30 13 13 -1 -2 161.8919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 147.2989 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 6 6 7 7 2 2 7 7 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 3 5 4 4 11 11 4 4 6 6 4 4 4 5 5 23 23 5 16 11 11 22 22 11 11 21 21 19 19 21 21 18 18 19 19 17 17 20 20 16 16 16 17 17 17 16 16 16 18 18 18 11 24 24 24 30 30 30 34 34 34 24 24 24 26 26 26 34 34 34 24 24 24 26 26 26 30 30 30 25 27 29 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 9 9 6 6 6 6 11 11 11 11 30 30 30 16 16 16 16 23 23 21 21 21 21 22 22 22 22 18 18 18 18 21 21 21 21 22 22 22 22 42 42 42 42 42 42 38 38 38 38 38 38 28 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 28 28 28 3 12 3 12 5 10 5 10 4 8 4 8 13 14 15 13 14 15 5 9 5 9 6 11 6 11 33 33 1 10 1 10 16 23 16 23 25 31 32 21 22 21 22 28 28 17 42 17 42 18 38 18 38 20 22 20 22 16 42 16 42 16 38 16 38 43 44 45 43 44 45 39 40 41 39 40 41 26 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 23 23 23 -0.2571 174.8572 -179.7081 -4.5938 0.3736 -179.0652 179.822 0.3831 0.2517 178.8855 -174.8796 3.7541 -89.0492 30.6079 151.5276 86.042 -154.3009 -33.3813 -0.3634 176.6196 -178.9908 -2.0078 0.4519 174.1537 -176.4978 -2.7959 -115.4289 61.6452 -0.4565 178.983 -174.3814 5.058 22.4863 -151.5182 -164.0558 21.9397 9.7581 -131.2874 120.7641 -149.6465 32.5245 24.5101 -153.3189 52.9864 -121.5827 -178.7633 3.6214 -0.4647 -178.08 178.7291 7.3969 0.5777 -170.7546 -1.1364 179.697 179.3478 0.1811 0.1825 177.7531 -179.3812 -1.8106 -0.4843 171.0292 -179.7351 -8.2216 -69.7819 49.9534 169.8374 112.9624 -127.3024 -7.4183 -99.8586 20.0403 139.1955 89.9383 -150.1628 -31.0076 105.7995 60.3478 179.3927 -61.3701 -56.7427 62.3022 -178.4606 177.9363 -63.0187 56.2185 -58.9392 62.7144 -178.001 58.3376 179.9912 -60.7242 -176.5527 -54.8991 64.3855 -61.7234 60.1631 179.1285 -179.2816 -57.3951 61.5703 55.676 177.5624 -63.4722 -103.7447 17.5231 134.8947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00058 0.00077 0.00150 0.00157 0.00189 0.00257 0.00315 0.00385 0.00450 0.00594 0.00663 0.00723 0.00975 0.01200 0.01288 0.01301 0.01457 0.01503 0.01760 0.01803 0.01993 0.02052 0.02229 0.02382 0.02525 0.02710 0.02791 0.02978 0.03486 0.03635 0.03812 0.03929 0.04207 0.04417 0.04621 0.04657 0.05209 0.05801 0.05951 0.05994 0.06031 0.06186 0.06325 0.07059 0.08557 0.08912 0.09485 0.09966 0.10236 0.10632 0.11465 0.11529 0.11712 0.12246 0.12423 0.12526 0.12700 0.13272 0.13366 0.13450 0.13619 0.13817 0.13913 0.14383 0.15053 0.15304 0.16487 0.17680 0.17838 0.17969 0.18001 0.18589 0.18836 0.19001 0.19257 0.19885 0.20853 0.22016 0.22459 0.23305 0.24410 0.24896 0.25785 0.27102 0.27380 0.28270 0.29028 0.29559 0.29929 0.31469 0.31895 0.32542 0.34038 0.34084 0.34436 0.34467 0.34570 0.34607 0.34716 0.34833 0.34844 0.34905 0.34911 0.35248 0.35402 0.35681 0.36206 0.36608 0.36670 0.36946 0.37476 0.37810 0.38210 0.38317 0.39064 0.39170 0.39809 0.42146 0.42557 0.43886 0.44225 0.45988 0.47132 0.47605 0.48163 0.52605 0.55636 0.57057 Angle between quadratic step and forces= 70.10 degrees. 1 2 0.00052078 0.00000042 0.00000017 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.64160 2.62453 2.06297 2.63982 2.83823 2.62435 2.06318 2.67271 2.06590 2.67207 2.94275 2.06547 5.01115 2.89284 2.29328 2.53721 2.52808 2.53042 2.59590 2.59918 2.56179 2.05230 2.60174 2.05207 2.60938 2.73205 2.73524 4.69019 4.20509 2.87853 2.87930 2.87823 2.07867 2.08467 2.07709 2.07877 2.07739 2.08506 2.07698 2.07676 2.08153 2.07774 2.07322 2.07526 2.07749 2.07717 2.07265 2.09432 2.09015 2.09867 2.08584 2.10010 2.09409 2.09247 2.09122 2.09925 2.13486 2.06357 2.08357 2.02616 2.15485 2.09695 2.13268 2.07623 2.07424 1.53176 2.18733 2.07065 2.02085 1.94504 1.95824 1.95575 1.86325 1.86138 1.87450 2.17389 2.28127 1.82756 2.27607 1.87217 2.13491 2.27666 1.87415 2.13228 1.92830 2.16365 2.19041 1.92254 2.19024 2.15987 1.72725 1.87649 1.87115 1.87737 1.94127 1.94338 1.94998 1.95057 1.88861 1.95060 1.88860 1.89236 1.89131 2.62250 1.94848 1.95133 1.88878 1.89224 1.88976 1.89153 1.95361 1.95018 1.89388 1.89317 1.88582 1.88492 1.95347 1.90295 1.90585 1.89165 1.90469 1.90468 1.93550 1.91811 1.90204 1.89052 1.90795 1.90957 2.82555 2.57085 -0.00449 3.05183 -3.13650 -0.08018 0.00652 -3.12528 3.13849 0.00669 0.00439 3.12214 -3.05223 0.06552 -1.55420 0.53421 2.64465 1.50172 -2.69306 -0.58261 -0.00634 3.08259 -3.12398 -0.03504 0.00789 3.03956 -3.08047 -0.04880 -2.01462 1.07591 -0.00797 3.12384 -3.04353 0.08828 0.39246 -2.64449 -2.86331 0.38292 0.17031 -2.29140 2.10773 -2.61182 0.56766 0.42778 -2.67592 0.92479 -2.12202 -3.12001 0.06320 -0.00811 -3.10808 3.11941 0.12910 0.01008 -2.98023 -0.01983 3.13630 3.13021 0.00316 0.00319 3.10238 -3.13079 -0.03160 -0.00845 2.98502 -3.13697 -0.14349 -1.21792 0.87185 2.96422 1.97157 -2.22185 -0.12947 -1.74286 0.34977 2.42942 1.56972 -2.62084 -0.54119 1.84655 1.05327 3.13099 -1.07111 -0.99035 1.08738 -3.11472 3.10557 -1.09988 0.98120 -1.02868 1.09457 -3.10670 1.01818 3.14144 -1.05984 -3.08143 -0.95817 1.12374 -1.07728 1.05004 3.12638 -3.12905 -1.00173 1.07460 0.97173 3.09905 -1.10780 -1.81069 0.30584 2.35436 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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4.149016 2.865681 5.107394 5.749747 5.838835 4.929013 5.217641 5.637523 5.301242 6.003450 1.099190 1.782253 0.000000 7.807468 8.226863 7.484071 6.153847 5.543879 6.541475 8.615633 8.083137 5.751352 6.477372 4.117696 9.655155 9.882951 10.470645 10.263520 3.362227 2.607044 3.903694 2.457272 4.822615 2.079550 4.230010 3.884637 6.839620 5.639178 5.169240 4.497263 4.884751 6.116581 4.745065 4.016227 5.495151 4.403924 6.845989 7.405263 7.611471 6.663007 5.654209 6.210163 5.946790 6.178873 1.096798 1.791451 1.792345 0.000000 C16H22BF3IN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.89527959999987 AuxInfo=1/0/N:38,42,1,3,6,4,18,17,2,5,16,12,11,13,14,15,22,21;26,30,34,25,24/E:(1,2)(3,4)(5,6)(7,8)(14,15,16)(17,18);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;/rA:45nC3C3C3C3C3C3HHHHBCFFFC3C3C3HHNNHICCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s2;s12;s12;s12;s11;;s17;s17;s18;s16s17;s16s18;s11;;s24;s25;s26;s26;s26;s25;s30;s30;s30;s25;s34;s34;s34;s22;s38;s38;s38;s21;s42;s42;s42;/rC:1.7335,2.4141,1.4873;1.7917,2.8323,.1547;1.9458,1.8828,-.8583;2.0343,.5349,-.5358;1.9819,.0719,.7995;1.8233,1.0629,1.7956;1.6084,3.1522,2.2818;1.9735,2.2021,-1.902;2.0979,-.1891,-1.3525;1.7603,.7535,2.842;1.9463,-1.4366,1.1845;1.5804,4.2772,-.1966;.2823,4.5455,-.4103;1.989,5.099,.7767;2.2327,4.6237,-1.3135;2.4373,-2.5871,.3021;2.591,-4.6662,-.5696;3.5516,-3.9087,-1.1536;2.3297,-5.7098,-.7189;4.2987,-4.1689,-1.8974;1.9165,-3.8582,.3178;3.4608,-2.6404,-.6152;1.398,-1.7605,2.2175;-4.2306,-.4093,-.2954;-2.0606,-.2572,.1734;-1.8694,-.716,1.6132;-2.1958,-1.7567,1.7564;-.7946,-.6556,1.8544;-2.4193,-.0791,2.3203;-1.3243,-1.1703,-.799;-1.6636,-2.2131,-.7123;-1.4562,-.8477,-1.8416;-.2483,-1.1354,-.5575;-1.6533,1.1998,-.003;-1.7994,1.5447,-1.0363;-2.2154,1.8637,.6685;-.5834,1.2958,.2408;4.4357,-1.5962,-.8481;4.1864,-.9915,-1.7319;4.4669,-.9344,.0263;5.425,-2.0511,-.9906;.7819,-4.2563,1.1206;1.0422,-4.2684,2.1886;-.0464,-3.5486,.9748;.4624,-5.2597,.8137; 0.1512101 0.1227603 0.0738081 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= 462 462 462 462 462 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -1353.53932946562 -1353.53932947 1 0.7659 1.158924290921e+03 -7.530495278250e+03 2.799895617494e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572414280 LenY= 1572194788 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. 0.7659 Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13600 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= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 6.61D-14 1.00D-09 XBig12= 3.14D+02 1.02D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.61D-14 1.00D-09 XBig12= 2.81D+01 1.39D+00. 135 vectors produced by pass 2 Test12= 6.61D-14 1.00D-09 XBig12= 8.71D-01 1.59D-01. 135 vectors produced by pass 3 Test12= 6.61D-14 1.00D-09 XBig12= 1.43D-02 1.45D-02. 135 vectors produced by pass 4 Test12= 6.61D-14 1.00D-09 XBig12= 1.42D-04 1.07D-03. 135 vectors produced by pass 5 Test12= 6.61D-14 1.00D-09 XBig12= 1.24D-06 1.10D-04. 135 vectors produced by pass 6 Test12= 6.61D-14 1.00D-09 XBig12= 1.07D-08 7.77D-06. 75 vectors produced by pass 7 Test12= 6.61D-14 1.00D-09 XBig12= 9.81D-11 7.19D-07. 15 vectors produced by pass 8 Test12= 6.61D-14 1.00D-09 XBig12= 7.73D-13 6.06D-08. 3 vectors produced by pass 9 Test12= 6.61D-14 1.00D-09 XBig12= 6.19D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1038 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.858 -16.797 319.917 -15.614 14.554 192.364 237.211 -2.608 301.424 -14.210 8.852 245.562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C C C C H H H H B C F F F C C C H H N N H I C C H H H C H H H C H H H C H H H C H H H 13 13 13 13 13 13 1 1 1 1 11 13 19 19 19 13 13 13 1 1 14 14 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 -0.01574 0.02228 -0.01612 0.02581 -0.04108 0.02495 0.00075 0.00078 -0.00151 -0.00162 0.04975 -0.00670 0.00841 0.00135 0.00215 -0.03112 -0.00456 -0.00169 -0.00021 -0.00037 0.05538 0.04942 -0.00719 0.00000 -0.00009 0.00181 0.00000 0.00005 0.00013 0.00538 -0.00004 0.00020 -0.00006 0.00015 -0.00001 -0.00000 0.00001 -0.00243 0.00202 0.00057 0.00106 -0.00339 0.00277 0.00121 0.00036 -17.68944 25.04922 -18.12134 29.01552 -46.18153 28.04607 3.34780 3.47761 -6.75616 -7.25821 71.36621 -7.53350 35.37397 5.69289 9.04320 -34.98938 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Gaussian 16 1-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 129 C1[X(C16H22BF3IN2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.89527959999987 AuxInfo=1/0/N:38,42,1,3,6,4,18,17,2,5,16,12,11,13,14,15,22,21;26,30,34,25,24/E:(1,2)(3,4)(5,6)(7,8)(14,15,16)(17,18);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;/rA:45nC3C3C3C3C3C3HHHHBCFFFC3C3C3HHNNHICCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s2;s12;s12;s12;s11;;s17;s17;s18;s16s17;s16s18;s11;;s24;s25;s26;s26;s26;s25;s30;s30;s30;s25;s34;s34;s34;s22;s38;s38;s38;s21;s42;s42;s42;/rC:.765,2.7328,1.6203;.6392,3.2403,.3238;1.1319,2.502,-.7549;1.7361,1.2714,-.5329;1.8845,.7247,.763;1.3714,1.5008,1.8279;.3772,3.3042,2.4658;1.0201,2.885,-1.7711;2.0615,.691,-1.4003;1.447,1.1131,2.847;2.4368,-.706,1.0333;-.116,4.5151,.0784;-1.4204,4.2794,-.1352;-.0408,5.3551,1.1169;.3372,5.1686,-.9989;3.3196,-1.5097,.0751;4.248,-3.2983,-.9473;4.8354,-2.1882,-1.4575;4.4056,-4.3477,-1.1784;5.6146,-2.0847,-2.2068;3.3274,-2.8806,-.0126;4.2719,-1.0965,-.8272;2.0697,-1.2924,2.0304;-3.681,-2.0223,-.4633;-1.7296,-1.084,.0499;-1.3564,-1.5411,1.4542;-1.2558,-2.6348,1.5138;-.384,-1.0907,1.7163;-2.0988,-1.2194,2.1982;-.7128,-1.5682,-.9763;-.6242,-2.6647,-.9734;-.9733,-1.2436,-1.9938;.2705,-1.1409,-.7159;-1.9159,.4265,-.0104;-2.198,.7655,-1.0171;-2.6804,.7709,.6999;-.9617,.9075,.2568;4.7673,.2564,-.9657;4.2923,.7836,-1.8056;4.5542,.8116,-.0438;5.8533,.2286,-1.1262;2.4444,-3.7432,.74;2.7044,-3.7347,1.8081;1.4058,-3.3992,.6344;2.5306,-4.7662,.3538; chk=34_tBuI_a.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 12 12 12 12 12 12 1 1 1 1 11 12 19 19 19 12 12 12 1 1 14 14 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 3 0 1 1 1 0 0 0 1 1 2 2 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "34_tBuI_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1181 A 1040 A 1040 1605 1181 95 94 2218.1779515565 45 45 45 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 -0.0419111871 0.000000 1.397876 0.000000 2.414379 1.396932 0.000000 2.777587 2.411133 1.388748 0.000000 2.453739 2.841084 2.455434 1.414338 0.000000 1.388841 2.413321 2.780340 2.399744 1.413999 0.000000 1.091676 2.158847 3.403781 3.869247 3.438812 2.155924 0.000000 3.404390 2.158745 1.091788 2.156284 3.440364 3.871989 4.305858 0.000000 3.869613 3.390302 2.135466 1.093229 2.170857 3.398981 4.961091 2.456705 0.000000 2.143249 3.397603 3.873211 3.395946 2.164552 1.093001 2.467972 4.964784 4.312278 0.000000 3.868463 4.394053 3.897633 2.618060 1.557236 2.576048 4.730311 4.771517 2.831150 2.752865 0.000000 2.515961 1.501927 2.510812 3.784892 4.340267 3.789376 2.721958 2.714509 4.642338 4.656371 5.889693 0.000000 3.201549 2.352193 3.171392 4.378374 4.936173 4.401049 3.308708 3.252193 5.157586 5.209748 6.410786 1.342636 0.000000 2.789083 2.358769 3.608169 4.749271 5.027192 4.166042 2.490045 3.945548 5.701689 4.816790 6.548466 1.337803 2.151299 0.000000 3.602219 2.357807 2.793179 4.166766 5.024603 4.744806 3.934644 2.505469 4.814822 5.698209 6.561172 1.339040 2.150793 2.157354 0.000000 5.187733 5.459721 4.644198 3.257576 2.743205 3.991267 6.127555 5.292446 2.933138 4.250765 1.530827 6.935528 7.485072 7.713821 7.392411 0.000000 7.422789 7.575716 6.587105 5.230994 4.969444 6.245523 8.380041 7.023604 4.571744 6.457737 3.731369 9.008053 9.498004 9.875993 9.326544 2.259693 0.000000 7.089258 7.088680 6.017253 4.735967 4.703558 6.033344 8.089180 6.355489 3.998500 6.396015 3.762283 8.474042 9.094733 9.343773 8.635161 2.259903 1.355640 0.000000 8.439196 8.603440 7.603568 6.254359 5.987805 7.242075 9.384007 8.007792 5.561742 7.401154 4.693571 10.028605 10.462217 10.917068 10.350994 3.287054 1.086031 2.219459 0.000000 7.834096 7.714472 6.575689 5.395141 5.534032 6.865704 8.848920 6.782084 4.580335 7.289402 4.743161 9.034281 9.710016 9.918671 9.050907 3.287062 2.219649 1.085907 2.764124 0.000000 6.383000 6.693606 5.860303 4.476833 3.959996 5.138988 7.286842 6.454309 4.035463 5.259547 2.572149 8.158510 8.592024 8.969221 8.643092 1.373694 1.376780 2.200299 2.161917 3.267885 0.000000 5.740385 5.773090 4.776368 3.481905 3.397781 4.712491 6.736372 5.226615 2.899953 5.134397 2.642281 7.180770 7.860141 8.000104 7.400149 1.375424 2.205176 1.380827 3.272804 2.163936 2.176805 0.000000 4.251236 5.050114 4.799411 3.640722 2.389397 2.886230 4.917646 5.744892 3.962822 2.615561 1.213551 6.504960 6.922140 7.034060 7.343185 2.330755 4.199388 4.540622 5.008711 5.581003 2.877133 3.612996 0.000000 6.835197 6.854102 6.611962 6.340242 6.326550 6.571785 7.308916 6.920403 6.419965 6.861879 6.434241 7.465922 6.702962 8.376987 8.254803 7.039944 8.045548 8.575835 8.444641 9.457847 7.075131 8.014824 6.310404 0.000000 4.822611 4.938189 4.657788 4.230714 4.103914 4.411182 5.434289 5.160393 4.430132 4.768860 4.297524 5.827014 5.375511 6.741827 6.668310 5.067182 6.452054 6.825762 7.057008 7.747959 5.367044 6.065241 4.289552 2.225240 0.000000 4.774328 5.302951 5.236180 4.628412 4.014354 4.102826 5.244550 5.969938 4.981190 4.104084 3.906708 6.333104 6.033937 7.028613 7.342018 4.875190 6.345370 6.872788 6.928791 7.892557 5.087607 6.089296 3.483045 3.051593 1.523250 0.000000 5.736453 6.286795 6.102009 5.329098 4.659602 4.909576 6.232587 6.814584 5.527902 4.809325 4.193591 7.381092 7.110067 8.091499 8.351306 4.926443 6.065368 6.791994 6.498724 7.832462 4.836963 6.196918 3.623215 3.188344 2.184614 1.099985 0.000000 3.993624 4.662964 4.616480 3.890181 3.057921 3.132048 4.522890 5.471711 4.343773 3.080265 2.927685 5.846304 5.774111 6.482690 6.860827 4.072565 5.781310 6.206469 6.475163 7.236146 4.468514 5.305353 2.481941 4.060586 2.141834 1.103158 1.784737 0.000000 4.914849 5.558663 5.745134 5.326314 4.658990 4.424793 5.163849 6.506067 5.822956 4.293505 4.710792 6.427245 6.011846 6.973430 7.547322 5.826684 7.382196 7.898462 7.968327 8.924581 6.090200 7.053588 4.172453 3.198692 2.183996 1.099147 1.783907 1.785807 0.000000 5.236971 5.161433 4.474229 3.775934 3.876768 4.650414 6.064424 4.844166 3.602875 5.145141 3.834324 6.202864 5.950093 7.264002 6.818207 4.167651 5.253883 5.603441 5.827898 6.466555 4.355965 5.009168 4.105915 3.046219 1.523657 2.514440 2.762809 2.754328 3.481409 0.000000 6.147400 6.176387 5.461327 4.610652 4.560362 5.401888 6.961226 5.842864 4.319242 5.758214 4.151222 7.274186 7.039718 8.308224 7.892102 4.241064 4.913233 5.501667 5.307841 6.385876 4.072429 5.143122 4.261738 3.164970 2.183523 2.773422 2.566298 3.125612 3.784470 1.100038 0.000000 5.647604 5.298753 4.471690 3.974969 4.431869 5.256823 6.511091 4.590015 3.647535 5.902991 4.591387 6.179909 5.844506 7.354487 6.619913 4.772835 5.707738 5.909345 6.263594 6.644703 5.010059 5.375308 5.045371 3.206341 2.185004 3.481952 3.783982 3.759693 4.340535 1.099308 1.784005 0.000000 4.550622 4.517937 3.743544 2.828574 2.876239 3.828960 5.467496 4.228867 2.651787 4.377080 2.818052 5.724556 5.707598 6.756770 6.316191 3.171514 4.530771 4.741829 5.253209 5.627808 3.586862 4.003130 3.286588 4.056493 2.142471 2.741555 3.087523 2.519190 3.756528 1.103365 1.785701 1.786248 0.000000 3.894335 3.815485 3.761788 3.784743 3.889800 3.916606 4.435212 4.214793 4.221531 4.466023 4.617095 4.468137 3.886695 5.392402 5.342410 5.582696 7.262569 7.383141 8.007386 8.236374 6.199107 6.424567 4.796249 3.052406 1.523093 2.515794 3.482852 2.762200 2.760477 2.521780 3.485871 2.758922 2.781161 0.000000 4.427827 3.996547 3.764583 3.995930 4.453925 4.623316 5.020664 3.926388 4.277263 5.323355 5.277340 4.426518 3.705414 5.501964 5.080812 6.067366 7.620314 7.641094 8.353304 8.400841 6.695716 6.735108 5.633362 3.205920 2.185959 3.483648 4.342254 3.769239 3.779941 2.766525 3.774252 2.547597 3.133456 1.099089 0.000000 4.070313 4.154440 4.432485 4.612646 4.565668 4.268793 4.345673 4.926381 5.186828 4.665074 5.336516 4.580537 3.820296 5.306227 5.597471 6.449200 8.202126 8.360569 8.940945 9.241792 7.066517 7.358947 5.347061 3.186912 2.183431 2.769000 3.780350 3.126034 2.558251 3.486150 4.339574 3.772144 3.790502 1.098974 1.783562 0.000000 2.858762 2.830094 2.819418 2.834496 2.896668 2.874634 3.523691 3.456973 3.454347 3.543029 3.841319 3.709706 3.425539 4.622665 4.628302 4.919870 6.802853 6.791793 7.647503 7.633444 5.728724 5.707987 4.144148 4.061626 2.144393 2.754031 3.770164 2.540915 3.096036 2.777021 3.793125 3.113305 2.580773 1.101498 1.780873 1.780198 0.000000 5.370141 5.254272 4.278218 3.225769 3.393844 4.569952 6.351189 4.647559 2.774775 5.127897 3.217754 6.563015 7.427146 7.311065 6.614837 2.509681 3.592476 2.494510 4.623154 2.781865 3.580847 1.447424 4.318882 8.764620 6.711036 6.825425 7.126364 5.961896 7.702691 5.775906 6.131953 6.021708 4.715495 6.753277 6.984022 7.649059 5.894052 0.000000 5.289480 4.890332 3.747732 2.896915 3.521217 4.716816 6.318798 3.889086 2.269295 5.463668 3.704289 6.075143 6.902701 6.943782 5.960050 3.121330 4.171356 3.040949 5.170668 3.183698 4.191898 2.119531 4.895395 8.558553 6.572266 6.923760 7.313404 6.146975 7.803137 5.591990 6.062612 5.645476 4.589795 6.472461 6.538051 7.409310 5.645710 1.099494 0.000000 4.562663 4.621716 3.882635 2.896889 2.790226 3.756035 5.473419 4.446617 2.840484 4.254659 2.819002 5.961643 6.908689 6.565377 6.138245 2.631890 4.219145 3.328143 5.284636 3.767155 3.890775 2.081898 3.860287 8.719220 6.564135 6.535560 6.932509 5.576961 7.308429 5.854430 6.305865 6.211183 4.755369 6.481602 6.822066 7.272853 5.524869 1.097103 1.781400 0.000000 6.301209 6.193514 5.253387 4.288458 4.423408 5.516540 7.235326 5.552728 3.829802 5.998702 4.148498 7.447011 8.384448 8.127305 7.405880 3.299220 3.879195 2.643274 4.800091 2.564374 4.157816 2.084799 5.156893 9.818831 7.785062 7.859399 8.106088 6.980336 8.739814 6.809219 7.095960 7.037229 5.762961 7.851447 8.069911 8.743817 6.987002 1.098181 1.790617 1.788661 0.000000 6.747963 7.225046 6.554380 5.221940 4.502946 5.462071 7.544448 7.229646 4.938660 5.386889 3.051362 8.671411 8.947978 9.439176 9.321183 2.489274 2.509481 3.600546 2.809193 4.635081 1.445741 3.577800 2.795014 6.475358 4.997046 4.450385 3.939447 3.998682 5.397851 4.200529 3.676286 5.040070 3.690174 6.079636 6.705798 6.829622 5.784815 4.929733 5.512414 5.080531 5.556858 0.000000 6.754653 7.424143 6.923684 5.610602 4.653004 5.402490 7.442763 7.711543 5.504039 5.114821 3.137619 8.888489 9.220455 9.520396 9.630724 2.886518 3.188267 4.194893 3.491244 5.225981 2.105356 4.044944 2.533165 6.990352 5.456935 4.628970 4.120656 4.066657 5.435933 4.911618 4.467773 5.846822 4.361406 6.478381 7.229570 7.108122 6.115245 5.279997 5.999582 5.245922 5.850922 1.099359 0.000000 6.243777 6.690814 6.068714 4.825627 4.153615 5.043328 7.024822 6.739945 4.615236 5.025764 2.911241 8.078449 8.218377 8.886138 8.787314 2.746922 3.254208 4.195839 3.631067 5.245401 2.092889 3.956400 2.613036 5.382980 3.941178 3.428484 2.905483 3.115007 4.413500 3.230418 2.691726 4.149016 2.865681 5.107394 5.749747 5.838835 4.929013 5.217641 5.637523 5.301242 6.003450 1.099190 1.782253 0.000000 7.807468 8.226863 7.484071 6.153847 5.543879 6.541475 8.615633 8.083137 5.751352 6.477372 4.117696 9.655155 9.882951 10.470645 10.263520 3.362227 2.607044 3.903694 2.457272 4.822615 2.079550 4.230010 3.884637 6.839620 5.639178 5.169240 4.497263 4.884751 6.116581 4.745065 4.016227 5.495151 4.403924 6.845989 7.405263 7.611471 6.663007 5.654209 6.210163 5.946790 6.178873 1.096798 1.791451 1.792345 0.000000 C16H22BF3IN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.89527959999987 AuxInfo=1/0/N:38,42,1,3,6,4,18,17,2,5,16,12,11,13,14,15,22,21;26,30,34,25,24/E:(1,2)(3,4)(5,6)(7,8)(14,15,16)(17,18);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;/rA:45nC3C3C3C3C3C3HHHHBCFFFC3C3C3HHNNHICCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s2;s12;s12;s12;s11;;s17;s17;s18;s16s17;s16s18;s11;;s24;s25;s26;s26;s26;s25;s30;s30;s30;s25;s34;s34;s34;s22;s38;s38;s38;s21;s42;s42;s42;/rC:1.7335,2.4141,1.4873;1.7917,2.8323,.1547;1.9458,1.8828,-.8583;2.0343,.5349,-.5358;1.9819,.0719,.7995;1.8233,1.0629,1.7956;1.6084,3.1522,2.2818;1.9735,2.2021,-1.902;2.0979,-.1891,-1.3525;1.7603,.7535,2.842;1.9463,-1.4366,1.1845;1.5804,4.2772,-.1966;.2823,4.5455,-.4103;1.989,5.099,.7767;2.2327,4.6237,-1.3135;2.4373,-2.5871,.3021;2.591,-4.6662,-.5696;3.5516,-3.9087,-1.1536;2.3297,-5.7098,-.7189;4.2987,-4.1689,-1.8974;1.9165,-3.8582,.3178;3.4608,-2.6404,-.6152;1.398,-1.7605,2.2175;-4.2306,-.4093,-.2954;-2.0606,-.2572,.1734;-1.8694,-.716,1.6132;-2.1958,-1.7567,1.7564;-.7946,-.6556,1.8544;-2.4193,-.0791,2.3203;-1.3243,-1.1703,-.799;-1.6636,-2.2131,-.7123;-1.4562,-.8477,-1.8416;-.2483,-1.1354,-.5575;-1.6533,1.1998,-.003;-1.7994,1.5447,-1.0363;-2.2154,1.8637,.6685;-.5834,1.2958,.2408;4.4357,-1.5962,-.8481;4.1864,-.9915,-1.7319;4.4669,-.9344,.0263;5.425,-2.0511,-.9906;.7819,-4.2563,1.1206;1.0422,-4.2684,2.1886;-.0464,-3.5486,.9748;.4624,-5.2597,.8137; 0.1512101 0.1227603 0.0738081 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= 1156 1156 1156 1156 1156 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -1354.18606324792 -1354.44833062398 -0.262267376059 -1354.71910207549 -0.270771451509 -1354.71947433199 -0.000372256497 -1354.71956360169 -0.000089269704 -1354.71957967822 -0.000016076527 -1354.71958002208 -0.000000343865 -1354.71958012611 -0.000000104028 -1354.71958014185 -0.000000015733 -1354.71958014784 -0.000000005990 -1354.71958015046 -0.000000002626 -1354.71958015125 -0.000000000792 -1354.71958015138 -0.000000000124 -1354.71958015143 -0.000000000049 -1354.71958015148 -0.000000000057 -1354.71958015 15 0.7662 1.165114282254e+03 -7.538754069591e+03 2.800784166816e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570049194 LenY= 1568653252 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. 0.7662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C C C C H H H H B C F F F C C C H H N N H I C C H H H C H H H C H H H C H H H C H H H 13 13 13 13 13 13 1 1 1 1 11 13 19 19 19 13 13 13 1 1 14 14 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 -0.00819 0.00829 -0.00817 0.01214 -0.02555 0.01138 0.00074 0.00076 -0.00149 -0.00158 0.01035 -0.00532 0.00614 0.00086 0.00152 -0.02866 -0.00455 -0.00339 -0.00022 -0.00038 0.02908 0.02421 -0.00777 0.00000 0.00003 0.00127 -0.00000 0.00003 0.00015 0.00385 -0.00006 0.00023 -0.00013 0.00011 -0.00001 0.00000 -0.00000 -0.00125 0.00196 0.00054 0.00110 -0.00198 0.00278 0.00117 0.00038 -9.20176 9.32170 -9.18359 13.64943 -28.72557 12.78986 3.28902 3.40770 -6.66062 -7.05857 14.84231 -5.98015 25.82997 3.63839 6.40198 -32.21949 -5.11100 -3.80984 -0.99188 -1.70936 9.39541 7.82130 -34.73178 0.00011 0.02997 1.42844 -0.01973 0.13728 0.65790 4.32643 -0.26378 1.02002 -0.59241 0.12267 -0.03391 0.00024 -0.00581 -1.40401 8.74545 2.39194 4.90064 -2.22627 12.41178 5.21750 1.67625 -3.28342 3.32621 -3.27693 4.87046 -10.25000 4.56374 1.17360 1.21595 -2.37667 -2.51867 5.29610 -2.13387 9.21677 1.29827 2.28439 -11.49672 -1.82373 -1.35945 -0.35393 -0.60994 3.35252 2.79083 -12.39316 0.00004 0.01069 0.50970 -0.00704 0.04899 0.23475 1.54378 -0.09412 0.36397 -0.21139 0.04377 -0.01210 0.00009 -0.00207 -0.50099 3.12059 0.85350 1.74867 -0.79439 4.42883 1.86173 0.59813 -3.06938 3.10938 -3.06332 4.55296 -9.58182 4.26624 1.09710 1.13669 -2.22174 -2.35449 4.95086 -1.99476 8.61595 1.21364 2.13547 -10.74727 -1.70484 -1.27083 -0.33086 -0.57018 3.13397 2.60890 -11.58527 0.00004 0.01000 0.47648 -0.00658 0.04579 0.21945 1.44314 -0.08799 0.34024 -0.19761 0.04092 -0.01131 0.00008 -0.00194 -0.46833 2.91717 0.79786 1.63468 -0.74260 4.14012 1.74037 0.55914 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 -0.055187 0.131360 -0.058462 0.109112 -0.070618 0.114822 -0.002302 -0.002352 -0.002771 -0.002586 0.197193 0.002009 -0.004072 -0.000179 -0.003741 0.029028 0.008908 0.002277 -0.001286 0.001826 0.011509 -0.035990 0.004907 0.001462 0.001373 0.005556 0.002599 0.005393 0.001332 0.010478 0.002597 0.000895 0.006919 0.001462 0.000635 0.000818 0.001177 -0.000491 -0.000973 0.003478 0.004116 -0.001146 -0.001795 0.003243 0.000512 0.030063 -0.061069 0.032532 -0.049889 0.035835 -0.054698 0.002505 0.004090 0.000269 -0.002941 -0.142652 0.000653 0.018177 0.003233 -0.000666 -0.029120 -0.001414 -0.013613 0.003832 -0.002393 -0.086665 -0.137821 -0.023752 -0.000692 -0.000470 -0.002558 -0.001164 -0.002387 -0.000700 -0.005877 -0.001063 -0.001457 -0.005305 -0.000084 0.000023 0.000033 0.000815 -0.000541 0.000206 -0.001700 -0.002634 0.003944 0.001464 0.001914 0.002296 0.025123 -0.070291 0.025930 -0.059223 0.034783 -0.060124 -0.000203 -0.001739 0.002502 0.005527 -0.054542 -0.002662 -0.014105 -0.003055 0.004407 0.000092 -0.007494 0.011335 -0.002546 0.000567 0.075156 0.173811 0.018845 -0.000771 -0.000903 -0.002998 -0.001435 -0.003006 -0.000632 -0.004600 -0.001533 0.000562 -0.001614 -0.001378 -0.000657 -0.000851 -0.001992 0.001032 0.000767 -0.001778 -0.001483 -0.002798 0.000331 -0.005157 -0.002808 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 -0.004873 0.026594 -0.010064 0.023426 -0.011410 -0.004659 -0.000247 -0.000524 -0.001679 -0.000105 0.019636 0.000710 -0.022748 -0.006505 -0.003887 -0.023064 -0.008972 -0.005248 0.001025 -0.002076 -0.122616 -0.071862 0.003967 -0.000389 -0.001103 -0.002040 0.000271 -0.002932 -0.000782 -0.002541 0.000978 -0.000477 -0.002782 -0.001297 -0.000869 -0.000913 -0.001809 0.002400 0.001643 0.004366 0.001447 0.002314 0.002325 0.005380 0.003864 -0.006265 0.011835 -0.004677 -0.000777 -0.011886 0.009198 0.000039 -0.000167 -0.002413 -0.002320 0.171153 0.000211 0.007128 -0.003914 0.005529 0.047647 0.007365 0.020877 0.000340 -0.002954 0.216648 0.214607 -0.006417 0.000306 0.000261 0.000055 -0.001037 -0.003069 -0.000893 0.006232 0.001886 0.001721 0.008122 0.000597 0.000728 0.000005 0.000544 -0.006266 -0.003487 -0.004447 -0.002582 -0.003954 -0.002409 -0.002333 -0.000807 -0.003087 0.000145 -0.000402 -0.002210 0.000440 0.000326 -0.002094 0.000493 0.002616 -0.000685 0.013771 -0.000665 -0.011471 0.005574 -0.008883 -0.012526 -0.000711 -0.001015 0.001926 0.002193 -0.141185 -0.109900 -0.007316 -0.000054 -0.000053 0.000033 0.000018 0.001548 0.000471 -0.001056 0.000179 -0.000666 -0.002353 -0.000271 -0.000401 -0.000035 -0.000431 -0.001070 -0.001770 -0.000780 -0.000175 -0.002335 -0.003551 -0.000049 -0.001092 0.9951 0.0592 0.0791 -0.0965 0.4106 0.9067 -0.0212 0.9099 -0.4143 -0.056 0.0244 0.0316 -7.511 3.273 4.238 -2.68 1.168 1.512 -2.505 1.092 1.414 1 C 13 -0.0838 0.2044 0.9753 -0.1189 0.9697 -0.2134 0.9894 0.1338 0.057 -0.0713 -0.0644 0.1356 -9.565 -8.637 18.201 -3.413 -3.082 6.495 -3.19 -2.881 6.071 2 C 13 0.9926 0.1084 0.0546 -0.0527 -0.0204 0.9984 -0.1093 0.9939 0.0145 -0.0598 0.0262 0.0336 -8.027 3.514 4.513 -2.864 1.254 1.61 -2.678 1.172 1.505 3 C 13 -0.0368 0.2974 0.954 -0.1382 0.944 -0.2996 0.9897 0.1429 -0.0063 -0.0599 -0.0526 0.1125 -8.036 -7.061 15.096 -2.867 -2.519 5.387 -2.68 -2.355 5.036 4 C 13 0.9887 0.1031 0.1085 -0.024 -0.6062 0.7949 -0.1477 0.7886 0.5969 -0.0731 0.0348 0.0383 -9.811 4.671 5.14 -3.501 1.667 1.834 -3.273 1.558 1.715 5 C 13 -0.0547 -0.097 0.9938 0.022 0.9949 0.0983 0.9983 -0.0272 0.0523 -0.0607 -0.0548 0.1154 -8.14 -7.349 15.49 -2.905 -2.622 5.527 -2.715 -2.451 5.167 6 C 13 0.9955 0.0755 0.0565 -0.0857 0.4727 0.8771 -0.0395 0.878 -0.4771 -0.0023 -0.0013 0.0037 -1.237 -0.712 1.95 -0.441 -0.254 0.696 -0.413 -0.238 0.65 7 H 1 0.9788 0.0641 0.1944 -0.1876 -0.0992 0.9772 -0.0819 0.993 0.0851 -0.0024 -0.0018 0.0042 -1.291 -0.937 2.228 -0.461 -0.334 0.795 -0.431 -0.313 0.743 8 H 1 0.9393 0.2117 0.2699 -0.025 0.827 -0.5617 -0.3422 0.5209 0.7821 -0.0038 -0.0015 0.0053 -2.05 -0.777 2.828 -0.732 -0.277 1.009 -0.684 -0.259 0.943 9 H 1 0.7895 0.5612 0.2485 -0.5586 0.8247 -0.0879 -0.2542 -0.0694 0.9646 -0.0034 -0.0028 0.0062 -1.809 -1.492 3.302 -0.646 -0.532 1.178 -0.604 -0.498 1.101 10 H 1 0.2096 0.8305 -0.516 -0.4033 0.5542 0.7282 0.8907 0.0554 0.4511 -0.1463 -0.1388 0.2851 -25.04 -23.772 48.813 -8.935 -8.483 17.418 -8.353 -7.93 16.282 11 B 11 -0.0725 0.2021 0.9767 -0.3915 0.8949 -0.2142 0.9173 0.3979 -0.0142 -0.0028 5.0E-4 0.0023 -0.378 0.067 0.31 -0.135 0.024 0.111 -0.126 0.022 0.104 12 C 13 0.8406 0.5396 0.0475 -0.1793 0.1944 0.9644 -0.5111 0.8192 -0.2602 -0.0183 -0.0177 0.036 -9.176 -8.911 18.087 -3.274 -3.18 6.454 -3.061 -2.972 6.033 13 F 19 0.0604 -0.4721 0.8795 0.8351 0.5065 0.2145 -0.5468 0.7215 0.4249 -0.0063 -0.0051 0.0114 -3.172 -2.576 5.748 -1.132 -0.919 2.051 -1.058 -0.859 1.917 14 F 19 -0.1843 0.7423 0.6442 0.9143 0.3701 -0.1649 0.3608 -0.5586 0.7469 -0.0074 -0.0063 0.0137 -3.722 -3.17 6.892 -1.328 -1.131 2.459 -1.241 -1.057 2.299 15 F 19 0.5468 0.7148 -0.436 -0.2975 0.6526 0.6968 0.7827 -0.2513 0.5695 -0.0391 -0.032 0.0711 -5.25 -4.292 9.541 -1.873 -1.531 3.405 -1.751 -1.431 3.183 16 C 13 -0.4553 -0.3548 0.8166 0.2665 0.8208 0.5052 0.8495 -0.4476 0.2792 -0.0113 -0.0048 0.0161 -1.515 -0.639 2.155 -0.541 -0.228 0.769 -0.505 -0.213 0.719 17 C 13 0.6098 0.6756 -0.4145 -0.4799 0.7309 0.4853 0.6308 -0.097 0.7699 -0.0177 -0.0108 0.0286 -2.379 -1.455 3.833 -0.849 -0.519 1.368 -0.793 -0.485 1.279 18 C 13 -0.0322 -0.2637 0.9641 0.9829 -0.1833 -0.0173 0.1813 0.947 0.2651 -0.0031 -0.0015 0.0046 -1.645 -0.791 2.437 -0.587 -0.282 0.869 -0.549 -0.264 0.813 19 H 1 0.144 0.9149 -0.3772 0.6869 0.182 0.7036 0.7123 -0.3604 -0.6022 -0.0036 -0.0018 0.0054 -1.933 -0.934 2.867 -0.69 -0.333 1.023 -0.645 -0.311 0.956 20 H 1 0.7705 0.054 -0.6351 0.2157 0.9155 0.3395 0.5998 -0.3986 0.6938 -0.1757 -0.1679 0.3436 -6.775 -6.476 13.251 -2.418 -2.311 4.728 -2.26 -2.16 4.42 21 N 14 0.5181 0.8539 -0.0497 0.6851 -0.4491 -0.5736 0.5121 -0.2631 0.8176 -0.175 -0.1686 0.3436 -6.75 -6.501 13.251 -2.409 -2.32 4.728 -2.252 -2.169 4.42 22 N 14 -0.0977 0.984 0.149 0.9254 0.0347 0.3774 -0.3662 -0.1748 0.914 -0.0253 0.0024 0.0228 -13.475 1.301 12.173 -4.808 0.464 4.344 -4.495 0.434 4.061 23 H 1 -0.1272 0.0354 0.9912 0.174 0.9847 -0.0129 0.9765 -0.1709 0.1314 -8.0E-4 -8.0E-4 0.0016 -0.087 -0.082 0.169 -0.031 -0.029 0.06 -0.029 -0.027 0.056 24 I 127 0.4014 0.7469 -0.5302 0.1544 0.5154 0.8429 0.9028 -0.4202 0.0916 -0.001 -9.0E-4 0.0019 -0.138 -0.119 0.257 -0.049 -0.043 0.092 -0.046 -0.04 0.086 25 C 13 0.1987 0.826 -0.5275 0.1176 0.5143 0.8495 0.973 -0.2308 0.005 -0.0031 -0.003 0.006 -0.412 -0.399 0.811 -0.147 -0.142 0.289 -0.137 -0.133 0.27 26 C 13 0.241 -0.155 0.9581 -0.0254 0.9858 0.1658 0.9702 0.0643 -0.2336 -0.0017 -0.0012 0.0029 -0.907 -0.623 1.53 -0.324 -0.222 0.546 -0.302 -0.208 0.51 27 H 1 0.1196 -0.5006 0.8574 0.425 0.8063 0.4115 0.8973 -0.3151 -0.3092 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2.16247 2.17244 2.18158 2.19358 2.20109 2.20220 2.21541 2.22565 2.22857 2.24004 2.25213 2.25742 2.26984 2.27290 2.28829 2.29391 2.30650 2.31210 2.31631 2.34080 2.34758 2.36509 2.37443 2.38683 2.39331 2.41552 2.42791 2.43192 2.44103 2.45341 2.45819 2.47567 2.48155 2.48161 2.49030 2.50373 2.51303 2.52111 2.52782 2.53317 2.54593 2.54870 2.56079 2.58116 2.58927 2.59839 2.60888 2.61393 2.63447 2.63494 2.65325 2.65801 2.66371 2.66861 2.67589 2.68903 2.70081 2.70501 2.71215 2.71492 2.72112 2.73243 2.73724 2.74641 2.75459 2.75820 2.76838 2.78486 2.78668 2.80044 2.81367 2.82362 2.82947 2.83540 2.84663 2.85212 2.85909 2.86036 2.86735 2.87357 2.88271 2.88465 2.88887 2.89553 2.90631 2.91477 2.91493 2.92613 2.93007 2.93561 2.94192 2.94664 2.94912 2.95044 2.95689 2.96062 2.96914 2.97439 2.97961 2.98633 2.99318 2.99421 3.00640 3.00785 3.01464 3.02891 3.03027 3.03554 3.04028 3.04495 3.05041 3.05458 3.06265 3.06823 3.07489 3.07908 3.08323 3.08643 3.09607 3.10345 3.10752 3.11196 3.11673 3.12413 3.13099 3.13176 3.13423 3.14344 3.15216 3.15825 3.16275 3.16840 3.17511 3.17634 3.17916 3.18073 3.18469 3.19091 3.19357 3.19937 3.20610 3.21072 3.21875 3.22254 3.22541 3.23193 3.23450 3.23899 3.24560 3.25004 3.25613 3.25898 3.26328 3.26722 3.27302 3.28091 3.29122 3.29275 3.29697 3.30372 3.31040 3.31306 3.31965 3.32096 3.33686 3.34004 3.34398 3.35277 3.35396 3.35949 3.36349 3.36834 3.37375 3.38276 3.38372 3.39134 3.39403 3.39975 3.40372 3.40786 3.41279 3.42595 3.42931 3.43826 3.44729 3.45054 3.45129 3.45729 3.46016 3.46729 3.47816 3.48068 3.48550 3.48978 3.49327 3.50032 3.50564 3.51055 3.51587 3.52216 3.53410 3.54006 3.54177 3.54457 3.55158 3.56229 3.56510 3.57455 3.57893 3.58296 3.58902 3.59295 3.59851 3.60293 3.60664 3.60894 3.61806 3.61925 3.62920 3.63984 3.65501 3.66213 3.66479 3.67178 3.67621 3.68248 3.68814 3.69575 3.69974 3.70234 3.71466 3.72378 3.73068 3.73144 3.73784 3.75026 3.75740 3.77106 3.77679 3.77886 3.78404 3.79098 3.79207 3.79478 3.79797 3.81294 3.81391 3.82146 3.82442 3.83280 3.84269 3.84704 3.85251 3.85510 3.86094 3.86372 3.86926 3.87668 3.89157 3.90927 3.91746 3.92796 3.93158 3.93899 3.95042 3.95243 3.95340 3.96085 3.96436 3.98254 3.98632 3.98955 4.00202 4.00391 4.00575 4.01478 4.01915 4.02188 4.02924 4.03600 4.04039 4.05065 4.06418 4.06671 4.06912 4.07261 4.07772 4.07906 4.08980 4.09339 4.09608 4.10206 4.10809 4.10972 4.12000 4.12340 4.13174 4.14605 4.15545 4.15645 4.16379 4.16621 4.16822 4.17312 4.17906 4.18424 4.19216 4.19921 4.20560 4.20924 4.22050 4.22578 4.22983 4.23955 4.24340 4.24631 4.25920 4.26137 4.26495 4.28007 4.28260 4.29209 4.29703 4.29859 4.30278 4.31104 4.31187 4.31477 4.31920 4.32961 4.33021 4.34588 4.35430 4.36025 4.36160 4.36741 4.37440 4.38102 4.39165 4.40138 4.41451 4.42636 4.42954 4.43199 4.43747 4.45581 4.46017 4.47058 4.47622 4.47835 4.48648 4.49601 4.49839 4.50922 4.51621 4.52480 4.53806 4.56219 4.57414 4.58293 4.59991 4.62055 4.63072 4.64535 4.65980 4.66515 4.67401 4.68211 4.68598 4.69588 4.69967 4.70331 4.71702 4.72392 4.74017 4.74305 4.74564 4.75524 4.76562 4.77450 4.79224 4.79496 4.80357 4.81463 4.82306 4.82591 4.83000 4.84998 4.87066 4.88559 4.89158 4.89359 4.89981 4.91384 4.92183 4.92689 4.93269 4.93857 4.94781 4.95013 4.95700 4.97314 4.99435 5.00425 5.01545 5.03103 5.03573 5.05226 5.06002 5.06671 5.07922 5.08593 5.09363 5.11280 5.12490 5.13436 5.15964 5.16726 5.18905 5.19019 5.19499 5.21155 5.21658 5.22950 5.23696 5.25498 5.26760 5.28828 5.29540 5.30007 5.30635 5.30974 5.31288 5.32823 5.34364 5.35089 5.35955 5.37976 5.39150 5.40810 5.41463 5.41861 5.42091 5.42469 5.43050 5.43145 5.44395 5.44785 5.45437 5.45838 5.46114 5.46969 5.48816 5.49049 5.49572 5.50255 5.50524 5.50835 5.52107 5.53847 5.54709 5.56247 5.59190 5.60214 5.60749 5.62032 5.64372 5.65927 5.66738 5.67860 5.68129 5.69321 5.70677 5.72178 5.72942 5.73172 5.73954 5.79066 5.79367 5.80730 5.81449 5.82482 5.83099 5.84699 5.87025 5.89712 5.90666 5.91304 5.94012 5.94141 5.99445 6.05790 6.10390 6.19270 6.25234 6.26522 6.29041 6.52569 6.70793 6.89934 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-10-01T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1354.7195802 S2=0.766165 S2-1=0. 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