Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 23-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 67 68 316 (5D, 7F) def2SVP 90 90 C1[X(C11H16BINO2)] C1[X(C11H16BINO2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 315.83866999999987 0 2 AuxInfo=1/0/N:9,5,7,3,4,2;19,17,18,20,21,13,14,15,16;1/E:(2,3)(4,5);(2,3)(4,5)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;7.4;/rA:32nI0C2C3C3C3HC3HC3HHHBN4OOCCCCCHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;;s13;s13;s13;s14;s14;s14;s15s17;s16s18;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:-.5605,-2.6343,-.9408;-2.3874,-.8671,-.6714;-2.496,.29,-1.4167;-3.2211,-1.1959,.3797;-3.5152,1.19,-1.0733;-1.8144,.5013,-2.2457;-4.2407,-.2917,.7033;-3.078,-2.1166,.9506;-4.3802,.899,-.0158;-3.6387,2.1169,-1.6407;-4.9235,-.5145,1.5275;-5.1747,1.6016,.2457;1.7019,.7498,.9128;1.6103,1.5723,-.4295;.6875,1.1377,1.7033;2.9664,.3015,1.0277;.1333,1.6405,-.5881;2.5055,.7648,-1.2972;2.1828,2.9204,-.1891;-.3672,1.6454,.8847;3.5184,.1574,-.2772;-.1994,.7287,-1.0969;-.1647,2.5321,-1.1562;1.9086,-.0308,-1.7592;2.9784,1.3943,-2.0635;1.6196,3.4268,.604;3.2296,2.8276,.1247;2.1236,3.5059,-1.1168;-.6264,2.6553,1.2368;-1.2475,.9972,.9809;3.6576,-.9122,-.49;4.4944,.6651,-.3016; /usr/local/CompChem/Gaussian/g16/g16 Output=88_PhI_a.log chk=88_PhI_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 127 12 12 12 12 1 12 1 12 1 1 1 11 14 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 1 0 1 0 1 1 1 3 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 2 2 3 3 4 4 5 5 6 7 7 9 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 21 21 2 3 4 5 6 7 8 9 10 22 9 11 12 14 15 16 17 18 19 20 21 20 22 23 21 24 25 26 27 28 29 30 31 32 2.556 1.3806 1.3813 1.4023 1.0938 1.4007 1.0927 1.3969 1.0938 1.9949 1.3979 1.0932 1.0923 1.5769 1.3433 1.3465 1.487 1.4854 1.4843 1.4283 1.4241 1.5555 1.0959 1.0984 1.5606 1.0967 1.0986 1.0966 1.0968 1.0986 1.1005 1.0974 1.0993 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 5 2 2 7 3 3 9 3 4 4 9 5 5 7 14 14 15 13 13 13 17 17 18 13 13 14 14 14 20 20 22 14 14 14 21 21 24 14 14 14 26 26 27 15 15 15 17 17 29 16 16 16 18 18 31 6 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 9 9 9 13 13 13 14 14 14 14 14 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 3 4 4 5 6 6 7 8 8 9 10 10 22 9 11 11 7 12 12 15 16 16 17 18 19 18 19 19 20 21 20 22 23 22 23 23 21 24 25 24 25 25 26 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 17 125.3634 110.3044 124.2516 117.5697 121.4673 120.9629 117.4808 121.2717 121.2358 120.1165 119.928 119.9529 95.1646 120.2425 119.8119 119.9431 120.3335 119.8442 119.8205 107.8407 107.5092 139.0365 99.9303 100.294 108.2698 124.1426 111.0199 110.8478 108.8477 108.6324 102.6347 108.2319 111.2148 110.1564 113.5679 110.6633 102.7642 108.2042 110.819 110.2594 113.5481 110.8598 109.7795 109.7291 109.0541 108.8053 109.6966 109.7652 107.6921 108.467 109.399 112.4341 109.8274 108.9694 107.9341 108.9558 108.5045 109.5323 112.4341 109.4089 127.4432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 1 1 4 4 1 1 3 3 2 2 6 6 2 5 2 2 8 8 3 3 10 10 3 4 4 11 11 15 15 15 16 16 16 14 16 14 15 13 13 13 18 18 18 19 19 19 13 13 13 17 17 17 19 19 19 13 13 13 17 17 17 18 18 18 13 13 13 13 13 13 14 14 14 22 22 22 23 23 23 14 20 23 14 14 14 24 24 24 25 25 25 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 7 7 7 7 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 9 9 9 9 22 9 9 9 9 14 14 14 14 14 14 15 15 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 21 21 21 21 21 21 21 21 21 5 6 5 6 7 8 7 8 9 10 9 10 22 22 9 11 9 11 7 12 7 12 17 5 12 5 12 17 18 19 17 18 19 20 20 21 21 20 22 23 20 22 23 20 22 23 21 24 25 21 24 25 21 24 25 26 27 28 26 27 28 26 27 28 17 29 30 18 31 32 15 29 30 15 29 30 15 29 30 6 6 6 16 31 32 16 31 32 16 31 32 -175.9609 4.0488 0.4531 -179.5371 176.9351 -1.8364 0.0527 -178.7188 -0.3363 -179.7466 179.654 0.2437 -67.4342 112.5758 -0.6787 179.903 178.0933 -1.325 -0.2706 -179.7893 179.1395 -0.3792 -85.8825 0.7936 -179.6875 -179.7888 -0.2699 -36.534 -164.1893 79.6513 164.503 36.8477 -79.3116 25.2046 173.7249 -27.6132 -176.1982 31.0648 -85.3995 152.838 140.815 24.3507 -97.4118 -83.0285 160.5073 38.7448 -29.3288 87.3028 -150.9564 -138.8974 -22.2659 99.4749 84.8828 -158.4856 -36.7448 -59.6849 59.8461 -179.8927 49.0633 168.5943 -71.1445 -168.7771 -49.2461 71.015 -4.1708 -126.0979 115.1555 7.7741 -111.0894 129.8673 -19.3136 100.1194 -138.3667 95.7628 -144.8041 -23.2902 -139.4711 -20.0381 101.4758 -152.6942 95.8225 -30.593 16.013 134.5086 -103.6254 -99.1415 19.354 141.22 135.7655 -105.7389 16.1271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 333 A 316 A 554 333 1302.9315406676 32 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 33 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00220 0.00332 0.00549 0.00577 0.00596 0.00958 0.01233 0.01384 0.01985 0.02025 0.02102 0.02125 0.02143 0.02179 0.02279 0.02725 0.02923 0.03682 0.03909 0.04121 0.04279 0.04342 0.05334 0.05648 0.05769 0.05847 0.05909 0.05969 0.06009 0.06555 0.06892 0.08040 0.08224 0.09525 0.11136 0.11256 0.11346 0.11397 0.11914 0.13274 0.15704 0.15964 0.15999 0.16011 0.16021 0.16071 0.16339 0.16620 0.17533 0.21292 0.21900 0.22158 0.22364 0.23580 0.25465 0.26551 0.27052 0.29172 0.31958 0.32529 0.33589 0.33623 0.33679 0.33783 0.33838 0.33840 0.33894 0.34042 0.34065 0.34203 0.34252 0.34381 0.34449 0.34502 0.34548 0.34614 0.38227 0.39566 0.40893 0.41503 0.43216 0.45703 0.46620 0.47706 0.48467 0.51295 0.54176 0.57469 2.19592 -4.87083288e-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 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 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 5.95163 2.61427 2.61531 2.64954 2.06805 2.64685 2.06570 2.64023 2.06744 5.03838 2.64209 2.06640 2.06453 2.95052 2.51603 2.51924 2.82298 2.81752 2.80374 2.70836 2.69982 2.92085 2.07645 2.07472 2.93544 2.07737 2.07510 2.07349 2.07400 2.07549 2.08052 2.07222 2.07643 2.07930 2.04947 1.93802 2.15068 2.06290 2.11287 2.10742 2.06117 2.10988 2.11199 2.09594 2.09460 2.09258 1.42058 2.09820 2.09252 2.09243 2.09735 2.09305 2.09274 1.92319 1.91882 2.43267 1.73845 1.75451 1.90465 2.12806 1.95329 1.94744 1.90808 1.90783 1.79651 1.87725 1.94304 1.91390 1.98828 1.93729 1.80575 1.88227 1.93097 1.91196 1.98509 1.94088 1.91729 1.91387 1.90403 1.90361 1.91178 1.91324 1.86297 1.89520 1.90344 1.97181 1.92643 1.90251 1.87635 1.89073 1.89474 1.91156 1.97231 1.91605 2.24984 -2.52857 0.61374 0.00965 -3.13122 2.57194 -0.55159 0.00034 -3.12319 -0.00718 -3.13664 3.13370 0.00424 -1.21867 1.92366 -0.01285 3.13769 3.11065 -0.02199 -0.00501 -3.13657 3.12447 -0.00709 -1.27341 0.01525 -3.13638 -3.13530 -0.00374 -0.53570 -2.72157 1.51237 2.71767 0.53181 -1.51744 0.27059 -3.03278 -0.34520 2.95791 0.54721 -1.47328 2.68400 2.44772 0.42723 -1.69867 -1.46401 2.79869 0.67278 -0.47201 1.55270 -2.60429 -2.36408 -0.33937 1.78683 1.54539 -2.71308 -0.58689 -1.04196 1.04991 -3.13776 0.86505 2.95692 -1.23075 -2.96512 -0.87325 1.22227 0.10382 -2.02700 2.18509 0.02000 -2.04426 2.15909 -0.44058 1.64122 -2.50688 1.55345 -2.64793 -0.51284 -2.54667 -0.46487 1.67022 -2.78668 1.55497 -0.65720 0.31716 2.36793 -1.77324 -1.68639 0.36437 2.50639 2.41289 -1.81953 0.32249 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -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 0.00002 -0.00001 0.00000 -0.00002 0.00005 -0.00003 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00007 -0.00001 -0.00001 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0.00007 0.00029 -0.00003 -0.00000 0.00032 -0.00012 -0.00011 -0.00014 -0.00007 -0.00007 -0.00009 -0.00005 -0.00004 -0.00006 -0.00008 -0.00005 -0.00006 -0.00013 -0.00011 -0.00012 -0.00015 -0.00012 -0.00014 0.00004 0.00003 0.00004 0.00002 0.00002 0.00002 0.00006 0.00006 0.00006 -0.00038 -0.00039 -0.00041 -0.00003 -0.00008 -0.00006 0.00030 0.00029 0.00031 0.00025 0.00025 0.00027 0.00031 0.00030 0.00033 -0.00091 -0.00091 -0.00092 0.00008 0.00012 0.00008 0.00008 0.00012 0.00008 0.00008 0.00012 0.00008 5.95153 2.61429 2.61531 2.64952 2.06803 2.64685 2.06570 2.64023 2.06743 5.03877 2.64209 2.06640 2.06453 2.95060 2.51603 2.51925 2.82295 2.81748 2.80375 2.70836 2.69977 2.92090 2.07643 2.07472 2.93544 2.07736 2.07510 2.07349 2.07400 2.07550 2.08050 2.07222 2.07643 2.07931 2.04923 1.93822 2.15067 2.06290 2.11288 2.10741 2.06119 2.10989 2.11196 2.09595 2.09459 2.09258 1.42100 2.09820 2.09251 2.09245 2.09735 2.09304 2.09275 1.92314 1.91875 2.43276 1.73848 1.75453 1.90457 2.12809 1.95327 1.94744 1.90809 1.90786 1.79653 1.87720 1.94303 1.91390 1.98826 1.93734 1.80572 1.88227 1.93099 1.91199 1.98508 1.94086 1.91727 1.91387 1.90403 1.90362 1.91178 1.91325 1.86301 1.89517 1.90342 1.97181 1.92639 1.90255 1.87636 1.89075 1.89475 1.91159 1.97228 1.91602 2.25000 -2.52851 0.61364 0.00968 -3.13136 2.57172 -0.55178 0.00028 -3.12322 -0.00716 -3.13668 3.13388 0.00437 -1.21879 1.92337 -0.01281 3.13772 3.11067 -0.02199 -0.00503 -3.13660 3.12449 -0.00707 -1.27256 0.01524 -3.13637 -3.13528 -0.00371 -0.53580 -2.72172 1.51223 2.71778 0.53186 -1.51737 0.27089 -3.03280 -0.34520 2.95823 0.54708 -1.47340 2.68386 2.44765 0.42717 -1.69876 -1.46406 2.79865 0.67272 -0.47209 1.55265 -2.60435 -2.36421 -0.33947 1.78671 1.54524 -2.71320 -0.58702 -1.04192 1.04994 -3.13772 0.86507 2.95694 -1.23073 -2.96506 -0.87319 1.22233 0.10344 -2.02739 2.18468 0.01997 -2.04434 2.15903 -0.44029 1.64151 -2.50657 1.55371 -2.64768 -0.51257 -2.54636 -0.46457 1.67055 -2.78758 1.55407 -0.65812 0.31724 2.36804 -1.77316 -1.68632 0.36449 2.50647 2.41296 -1.81942 0.32256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000013 0.001426 0.000368 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.435433e-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 1 2 2 3 3 4 4 5 5 6 7 7 9 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 21 21 2 3 4 5 6 7 8 9 10 22 9 11 12 14 15 16 17 18 19 20 21 20 22 23 21 24 25 26 27 28 29 30 31 32 3.1495 1.3834 1.384 1.4021 1.0944 1.4007 1.0931 1.3971 1.094 2.6662 1.3981 1.0935 1.0925 1.5613 1.3314 1.3331 1.4939 1.491 1.4837 1.4332 1.4287 1.5456 1.0988 1.0979 1.5534 1.0993 1.0981 1.0972 1.0975 1.0983 1.101 1.0966 1.0988 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 3 4 4 9 5 5 7 14 14 15 13 13 13 17 17 18 13 13 14 14 14 20 20 22 14 14 14 21 21 24 14 14 14 26 26 27 15 15 15 17 17 29 16 16 16 18 18 31 6 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 9 9 9 13 13 13 14 14 14 14 14 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 3 4 4 5 6 6 7 8 8 9 10 10 22 9 11 11 7 12 12 15 16 16 17 18 19 18 19 19 20 21 20 22 23 22 23 23 21 24 25 24 25 25 26 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 17 117.426 111.0403 123.2249 118.1954 121.0586 120.746 118.0966 120.8873 121.0079 120.0887 120.0116 119.896 81.3935 120.2182 119.8925 119.8873 120.1693 119.9228 119.9054 110.1909 109.9401 139.3819 99.606 100.5263 109.1282 121.9287 111.9153 111.5801 109.3248 109.3107 102.9325 107.5585 111.3281 109.6582 113.9199 110.9986 103.4618 107.8461 110.6366 109.5471 113.737 111.2044 109.8524 109.657 109.0928 109.0689 109.5368 109.6207 106.7402 108.5868 109.059 112.9762 110.3764 109.0058 107.507 108.331 108.5608 109.5241 113.0049 109.7819 128.9064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 1 1 4 4 1 1 3 3 2 2 6 6 2 5 2 2 8 8 3 3 10 10 3 4 4 11 11 15 15 15 16 16 16 14 16 14 15 13 13 13 18 18 18 19 19 19 13 13 13 17 17 17 19 19 19 13 13 13 17 17 17 18 18 18 13 13 13 13 13 13 14 14 14 22 22 22 23 23 23 14 20 23 14 14 14 24 24 24 25 25 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 7 7 7 7 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 9 9 9 9 22 9 9 9 9 14 14 14 14 14 14 15 15 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 21 21 21 21 21 21 21 21 5 6 5 6 7 8 7 8 9 10 9 10 22 22 9 11 9 11 7 12 7 12 17 5 12 5 12 17 18 19 17 18 19 20 20 21 21 20 22 23 20 22 23 20 22 23 21 24 25 21 24 25 21 24 25 26 27 28 26 27 28 26 27 28 17 29 30 18 31 32 15 29 30 15 29 30 15 29 30 6 6 6 16 31 32 16 31 32 16 31 -144.8765 35.1647 0.553 -179.4058 147.3612 -31.6036 0.0192 -178.9456 -0.4114 -179.7162 179.5475 0.2428 -69.8248 110.2174 -0.7365 179.7765 178.2269 -1.2601 -0.2868 -179.712 179.0187 -0.4064 -72.9609 0.8736 -179.7011 -179.6393 -0.214 -30.6935 -155.9342 86.6525 155.711 30.4703 -86.943 15.5038 -173.7653 -19.7786 169.4756 31.3526 -84.4129 153.7817 140.2441 24.4786 -97.3269 -83.8815 160.353 38.5475 -27.0444 88.9632 -149.2149 -135.4518 -19.4442 102.3777 88.5444 -155.448 -33.6261 -59.6999 60.1556 -179.7802 49.5637 169.4191 -70.5166 -169.8889 -50.0335 70.0307 5.9482 -116.1384 125.1965 1.146 -117.1273 123.7066 -25.2436 94.0348 -143.6337 89.0063 -151.7153 -29.3838 -145.9133 -26.6349 95.6966 -159.6649 89.0935 -37.6545 18.1721 135.6723 -101.5989 -96.6232 20.8769 143.6058 138.2482 -104.2516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0278732423 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.83866999999987 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5.710175 1.331425 2.376026 0.000000 3.724447 5.710921 6.205720 6.022334 6.948144 6.310549 6.793964 5.961582 7.214077 7.572642 7.311884 7.997585 1.333124 2.373762 2.498905 0.000000 3.688554 3.618576 3.398819 4.254715 3.859432 3.463507 4.635337 4.839105 4.452640 4.240946 5.445125 5.168201 2.334060 1.493855 2.391489 3.498053 0.000000 3.586241 5.317438 5.346490 6.121030 6.191604 5.059421 6.875265 6.409360 6.900283 6.561716 7.672499 7.713573 2.347625 1.490967 3.509198 2.406096 2.609683 0.000000 5.328297 6.040456 5.851406 6.535319 6.170064 5.811338 6.828743 6.961784 6.649178 6.375581 7.467994 7.176093 2.481386 1.483676 3.099556 3.099827 2.467260 2.459982 0.000000 4.044227 3.545243 3.653950 3.647540 3.821736 4.144082 3.825610 4.110508 3.901746 4.409574 4.407287 4.526533 2.256036 2.377845 1.433203 3.585396 1.545649 3.702630 3.074249 0.000000 3.773447 6.067365 6.393095 6.663524 7.272108 6.249971 7.517146 6.709193 7.786645 7.783760 8.181113 8.619329 2.253448 2.390452 3.577475 1.428682 3.688233 1.553368 3.135533 4.314703 0.000000 2.839757 2.860844 2.726342 3.753053 3.548404 2.666194 4.388604 4.330761 4.297478 4.042091 5.306500 5.172841 2.739399 2.104607 2.885345 3.736619 1.098808 2.667958 3.371701 2.176947 3.771425 0.000000 4.622970 4.125333 3.532194 4.824576 3.736469 3.466432 4.978333 5.565356 4.480991 3.829995 5.819394 5.050758 3.298361 2.151747 3.309038 4.423391 1.097897 3.188835 2.593474 2.229463 4.463769 1.810346 0.000000 2.783640 4.634430 4.699378 5.584406 5.720678 4.318358 6.469229 5.880036 6.522954 6.139361 7.339315 7.424164 2.803292 2.106187 3.794536 2.963473 2.655896 1.099298 3.355379 3.833600 2.182677 2.254223 3.286773 0.000000 4.553320 6.134556 5.968199 7.022341 6.748601 5.541599 7.699156 7.395743 7.569665 6.961900 8.533194 8.325764 3.286702 2.140757 4.416394 3.285094 3.215646 1.098095 2.544136 4.464898 2.234284 3.372655 3.468479 1.813145 0.000000 5.778455 6.067053 5.883369 6.361801 5.980528 6.018261 6.460140 6.802993 6.267515 6.189660 6.986539 6.669631 2.704074 2.123896 2.850030 3.547910 2.637638 3.403986 1.097243 2.728175 3.950247 3.694200 2.694355 4.198679 3.619164 0.000000 5.726752 6.865552 6.800088 7.324291 7.196976 6.746176 7.701700 7.633021 7.633497 7.448701 8.290512 8.179764 2.705115 2.121638 3.548713 2.850355 3.408111 2.629745 1.097514 3.894808 2.812412 4.204018 3.662971 3.688540 2.619177 1.787552 0.000000 5.856096 6.386228 5.971221 7.027539 6.241993 5.776123 7.263442 7.575436 6.888789 6.267990 7.983013 7.370526 3.443722 2.115088 4.038413 4.039753 2.792985 2.781179 1.098304 3.717209 3.779273 3.630574 2.510596 3.583961 2.469444 1.793381 1.794530 0.000000 5.144881 4.365181 4.289331 4.322406 4.114280 4.814421 4.159624 4.844154 4.044710 4.536097 4.600009 4.416603 2.961777 2.947850 2.066899 4.258638 2.220285 4.407583 3.127991 1.100962 5.029865 3.073225 2.464775 4.701318 5.014443 2.430623 3.978270 3.700319 0.000000 3.856612 2.674875 2.950816 2.586651 3.086066 3.667967 2.751150 3.120814 2.989974 3.865075 3.377265 3.722587 3.022457 3.271477 2.069524 4.285280 2.184443 4.420634 4.135351 1.096571 5.030273 2.355935 2.810338 4.306422 5.248136 3.812773 4.960772 4.708170 1.789112 0.000000 3.379901 6.106118 6.562654 6.750529 7.594151 6.373643 7.762341 6.691410 8.135803 8.172045 8.443008 9.048045 2.962134 3.235091 4.198406 2.058138 4.321412 2.182011 4.176837 4.956210 1.098797 4.137920 5.159618 2.318969 2.859621 4.984985 3.907775 4.758427 5.800152 5.499866 0.000000 4.862481 7.125403 7.382475 7.704001 8.197269 7.205637 8.494554 7.755983 8.714599 8.641282 9.131095 9.494478 3.009128 3.024891 4.315707 2.062187 4.465954 2.227017 3.290885 5.089424 1.100320 4.699366 5.105930 3.052244 2.446965 4.144533 2.626234 3.861022 5.652927 5.914045 1.799007 0.000000 C11H16BINO2(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 0 315.83866999999987 AuxInfo=1/0/N:9,5,7,3,4,2;19,17,18,20,21,13,14,15,16;1/E:(2,3)(4,5);(2,3)(4,5)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;7.4;/rA:32nI0C2C3C3C3HC3HC3HHHBN4OOCCCCCHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;;s13;s13;s13;s14;s14;s14;s15s17;s16s18;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.3648,-2.0162,-.0642;-2.4955,-.7185,-.2955;-2.7341,.1093,-1.3779;-3.0488,-.5092,.9557;-3.569,1.22,-1.1911;-2.2852,-.0952,-2.3548;-3.8911,.5965,1.1279;-2.8206,-1.1785,1.7893;-4.1424,1.4628,.0596;-3.7815,1.8918,-2.0281;-4.3471,.7877,2.1032;-4.7964,2.3265,.2009;1.7381,1.0083,.9732;1.7161,1.5665,-.4848;.6541,1.4084,1.6348;2.8994,.3977,1.2089;.2403,1.6129,-.7117;2.5884,.5707,-1.1708;2.321,2.9212,-.4959;-.3182,1.8957,.7014;3.5161,.0593,-.0347;-.076,.6135,-1.0411;-.0254,2.3749,-1.4561;1.9492,-.2517,-1.522;3.1279,1.0386,-2.005;1.7527,3.5885,.1641;3.3584,2.8652,-.1421;2.3017,3.3148,-1.5211;-.4816,2.9676,.8924;-1.2617,1.358,.8537;3.599,-1.0348,-.0928;4.5192,.5107,-.0625; 0.4620037 0.2985210 0.2133793 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= 332 332 332 332 332 MxSgAt= 32 MxSgA2= 32. 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= 333 333 333 333 333 MxSgAt= 32 MxSgA2= 32. 1 0.7605 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 I C C C C H C H C H H H B N O O C C C C C H H H H H H H H H H H 127 13 13 13 13 1 13 1 13 1 1 1 11 14 17 17 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 0.00021 0.61067 -0.01448 -0.02511 0.04287 0.00695 0.03474 0.00595 -0.00440 0.00182 0.00145 0.00041 -0.00001 -0.00032 -0.00004 -0.00013 -0.00020 -0.00030 -0.00005 -0.00024 0.00008 0.00002 -0.00002 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00000 0.00001 0.18891 686.51236 -16.27868 -28.23206 48.19517 31.05633 39.05942 26.57539 -4.94430 8.11337 6.48336 1.83143 -0.01710 -0.10289 0.02178 0.07599 -0.22810 -0.33732 -0.05271 -0.27189 0.09306 0.09049 -0.09845 0.08221 -0.02293 -0.00629 -0.02136 -0.00656 0.14277 0.13011 0.01236 0.02811 0.06741 244.96468 -5.80864 -10.07390 17.19724 11.08167 13.93737 9.48276 -1.76425 2.89505 2.31342 0.65350 -0.00610 -0.03671 0.00777 0.02712 -0.08139 -0.12037 -0.01881 -0.09702 0.03320 0.03229 -0.03513 0.02934 -0.00818 -0.00225 -0.00762 -0.00234 0.05094 0.04643 0.00441 0.01003 0.06301 228.99588 -5.42998 -9.41720 16.07618 10.35928 13.02882 8.86460 -1.64924 2.70633 2.16261 0.61090 -0.00570 -0.03432 0.00727 0.02535 -0.07608 -0.11252 -0.01758 -0.09069 0.03104 0.03019 -0.03284 0.02742 -0.00765 -0.00210 -0.00712 -0.00219 0.04762 0.04340 0.00412 0.00938 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 -0.037256 -0.200395 -0.044093 -0.022955 -0.000322 -0.005407 0.004472 -0.000996 -0.021192 -0.003495 0.000046 -0.001022 0.002018 0.001889 0.001165 0.001105 0.002823 0.001825 0.000889 0.001424 0.001599 0.006221 0.001157 0.002821 0.001137 0.000687 0.000755 0.000687 0.000430 0.000884 0.001848 0.000968 0.090939 0.564496 0.025440 -0.001697 0.016201 -0.000894 0.008969 -0.006292 0.021682 0.003911 -0.001049 0.000747 -0.000872 -0.000620 -0.000786 -0.000589 -0.000776 -0.000859 -0.000280 0.000268 -0.000677 -0.002408 0.000100 -0.001367 -0.000591 -0.000116 -0.000294 -0.000219 0.000573 0.001379 -0.000770 -0.000446 -0.053684 -0.364101 0.018653 0.024652 -0.015879 0.006301 -0.013441 0.007288 -0.000489 -0.000417 0.001003 0.000275 -0.001146 -0.001269 -0.000379 -0.000517 -0.002047 -0.000966 -0.000609 -0.001692 -0.000922 -0.003813 -0.001257 -0.001454 -0.000547 -0.000571 -0.000461 -0.000468 -0.001003 -0.002262 -0.001078 -0.000523 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 -0.050268 -0.328029 0.002194 -0.024718 -0.005665 0.003498 -0.009105 -0.002170 -0.015625 0.000719 -0.002827 -0.000580 0.000789 0.001127 0.000943 -0.000012 0.002491 0.000148 0.000597 0.002645 0.000062 0.004259 0.001916 -0.000063 0.000183 0.000696 0.000367 0.000537 0.001623 0.004898 -0.000344 -0.000008 0.005488 0.017738 -0.044698 -0.058332 0.012185 -0.006346 0.010893 -0.010641 -0.024655 -0.000354 -0.003637 -0.001376 0.000983 -0.000280 0.001512 0.000648 -0.000391 -0.000706 -0.000073 0.001359 0.000075 -0.003443 -0.000908 -0.001696 -0.000646 0.000086 0.000001 -0.000280 0.000623 0.003562 0.000078 0.000004 -0.018558 0.086621 -0.048652 0.003223 0.006741 -0.009663 0.007539 0.002132 -0.006565 -0.004736 0.003123 -0.000430 0.000209 -0.000084 0.000701 0.000066 -0.000314 -0.000135 -0.000046 0.000994 -0.000035 -0.001408 -0.000716 -0.000227 -0.000111 0.000033 -0.000006 -0.000138 0.000564 0.003325 -0.000040 -0.000011 0.3815 0.2425 0.892 0.8659 0.2441 -0.4367 -0.3236 0.9389 -0.1169 -0.0564 -0.0542 0.1106 -6.061 -5.825 11.886 -2.163 -2.079 4.241 -2.022 -1.943 3.965 1 I 127 -0.469 -0.2364 0.851 0.8138 0.2587 0.5204 -0.3431 0.9366 0.0711 -0.3979 -0.2933 0.6913 -53.4 -39.359 92.76 -19.055 -14.044 33.099 -17.812 -13.129 30.941 2 C 13 0.8127 0.2445 0.5289 -0.5171 0.7209 0.4614 -0.2685 -0.6485 0.7123 -0.0725 -0.0073 0.0798 -9.732 -0.976 10.707 -3.472 -0.348 3.821 -3.246 -0.325 3.572 3 C 13 0.8156 0.281 0.5057 -0.1002 0.9295 -0.3549 -0.5698 0.2388 0.7863 -0.0676 -3.0E-4 0.0679 -9.076 -0.035 9.112 -3.239 -0.013 3.251 -3.028 -0.012 3.039 4 C 13 -0.4803 -0.2085 0.852 0.8487 0.1349 0.5114 -0.2216 0.9687 0.1121 -0.0244 0.0061 0.0183 -3.274 0.821 2.453 -1.168 0.293 0.875 -1.092 0.274 0.818 5 C 13 0.733 0.3806 0.5638 -0.5969 0.7573 0.2648 -0.3262 -0.5307 0.7823 -0.0085 -0.007 0.0155 -4.52 -3.751 8.271 -1.613 -1.338 2.951 -1.508 -1.251 2.759 6 H 1 -0.4494 -0.3305 0.8299 0.6261 0.5461 0.5565 -0.6372 0.7697 -0.0385 -0.0223 0.0062 0.0161 -2.998 0.834 2.164 -1.07 0.297 0.772 -1.0 0.278 0.722 7 C 13 0.8063 0.3124 0.5023 -0.1849 0.9397 -0.2876 -0.5619 0.139 0.8154 -0.0085 -0.0065 0.015 -4.517 -3.477 7.994 -1.612 -1.241 2.853 -1.507 -1.16 2.667 8 H 1 0.8132 0.2537 0.5238 -0.4652 -0.2575 0.8469 -0.3498 0.9324 0.0914 -0.0419 0.015 0.0269 -5.629 2.019 3.61 -2.009 0.721 1.288 -1.878 0.674 1.204 9 C 13 0.854 -0.3332 -0.3995 0.5147 0.4297 0.742 0.0756 0.8393 -0.5384 -0.0036 -0.0034 0.007 -1.926 -1.817 3.742 -0.687 -0.648 1.335 -0.642 -0.606 1.248 10 H 1 0.475 0.8538 -0.2131 0.6627 -0.1878 0.7249 -0.5789 0.4856 0.655 -0.0034 -0.0031 0.0065 -1.815 -1.671 3.486 -0.648 -0.596 1.244 -0.605 -0.557 1.163 11 H 1 0.8161 0.247 0.5224 -0.3214 0.9454 0.0551 -0.4802 -0.2128 0.8509 -0.0021 9.0E-4 0.0012 -1.109 0.491 0.618 -0.396 0.175 0.221 -0.37 0.164 0.206 12 H 1 -0.2834 0.043 0.958 -0.2142 0.9709 -0.107 0.9348 0.2355 0.2659 -0.0014 -0.0011 0.0025 -0.244 -0.183 0.427 -0.087 -0.065 0.153 -0.081 -0.061 0.143 13 B 11 0.1059 -0.0525 0.993 -0.3494 0.933 0.0866 0.931 0.3561 -0.0804 -0.0013 -0.001 0.0023 -0.05 -0.04 0.09 -0.018 -0.014 0.032 -0.017 -0.014 0.03 14 N 14 -0.304 -0.4921 0.8157 -0.5193 0.8034 0.2912 0.7987 0.3351 0.4998 -0.0014 -0.0011 0.0025 0.099 0.083 -0.181 0.035 0.029 -0.065 0.033 0.028 -0.061 15 O 17 -0.309 -0.3448 0.8864 -0.1189 0.9387 0.3237 0.9436 0.0054 0.331 -8.0E-4 -6.0E-4 0.0013 0.056 0.041 -0.096 0.02 0.015 -0.034 0.019 0.014 -0.032 16 O 17 -0.2387 0.5985 0.7647 -0.3953 0.6594 -0.6395 0.887 0.4549 -0.0792 -0.0022 -0.002 0.0041 -0.291 -0.264 0.555 -0.104 -0.094 0.198 -0.097 -0.088 0.185 17 C 13 0.2039 0.3099 0.9287 -0.129 0.9488 -0.2882 0.9704 0.061 -0.2335 -0.0012 -8.0E-4 0.002 -0.157 -0.112 0.269 -0.056 -0.04 0.096 -0.052 -0.038 0.09 18 C 13 -0.0206 0.1716 0.985 -0.3899 0.9058 -0.1659 0.9206 0.3875 -0.0482 -6.0E-4 -5.0E-4 0.0011 -0.083 -0.071 0.154 -0.029 -0.025 0.055 -0.028 -0.024 0.051 19 C 13 -0.3485 -0.0039 0.9373 -0.5624 0.8009 -0.2058 0.7498 0.5988 0.2813 -0.0022 -0.0018 0.004 -0.295 -0.248 0.543 -0.105 -0.088 0.194 -0.099 -0.083 0.181 20 C 13 -0.033 0.1446 0.9889 -0.0223 0.9891 -0.1453 0.9992 0.0268 0.0294 -9.0E-4 -7.0E-4 0.0016 -0.125 -0.09 0.215 -0.044 -0.032 0.077 -0.042 -0.03 0.072 21 C 13 0.2595 0.0995 0.9606 -0.3779 0.9258 0.0062 0.8887 0.3646 -0.2779 -0.0049 -0.0042 0.009 -2.609 -2.217 4.826 -0.931 -0.791 1.722 -0.87 -0.74 1.61 22 H 1 0.1585 0.2288 0.9605 -0.6226 0.7781 -0.0826 0.7663 0.5849 -0.2658 -0.0016 -0.0014 0.0029 -0.842 -0.724 1.566 -0.3 -0.258 0.559 -0.281 -0.242 0.522 23 H 1 0.3133 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-955.958083818667 -0.000000054919 -955.958083822783 -0.000000004116 -955.958083824330 -0.000000001547 -955.958083824577 -0.000000000246 -955.958083824715 -0.000000000138 -955.958083824737 -0.000000000022 -955.958083824742 -0.000000000005 -955.958083825 9 0.7628 7.648529206176e+02 -4.826161220835e+03 1.772341597152e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572633870 LenY= 1572522540 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. 0.7628 (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 I C C C C H C H C H H H B N O O C C C C C H H H H H H H H H H H 127 13 13 13 13 1 13 1 13 1 1 1 11 14 17 17 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 0.00006 0.63781 0.00075 -0.00291 0.05127 0.00874 0.05023 0.00863 -0.01073 0.00181 0.00171 0.00085 0.00000 -0.00027 -0.00024 -0.00003 -0.00114 -0.00022 -0.00004 -0.00052 0.00153 0.00006 -0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00004 -0.00003 0.00004 0.05766 717.01571 0.84052 -3.27009 57.63737 39.05422 56.46586 38.56236 -12.06337 8.08409 7.62486 3.81732 0.00131 -0.08651 0.14399 0.01922 -1.28265 -0.24236 -0.04039 -0.58266 1.71443 0.25359 -0.01604 0.10487 -0.01633 0.00029 -0.02238 -0.01047 0.01479 0.15987 -0.11857 0.17873 0.02058 255.84903 0.29992 -1.16685 20.56645 13.93552 20.14842 13.76001 -4.30451 2.88460 2.72074 1.36212 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0.19327 0.19953 0.20551 0.21536 0.22396 0.22898 0.23308 0.24045 0.24358 0.24507 0.25382 0.26668 0.29412 0.30427 0.32255 0.36297 0.37101 0.37836 0.38472 0.39207 0.40357 0.40832 0.42746 0.44067 0.44989 0.47259 0.47501 0.48672 0.49575 0.50198 0.51214 0.52198 0.53532 0.54411 0.55236 0.55623 0.56535 0.56941 0.57803 0.58357 0.58858 0.59859 0.60301 0.60795 0.61232 0.62079 0.63355 0.63764 0.64996 0.65488 0.66151 0.66513 0.67508 0.67852 0.68646 0.68988 0.69590 0.70526 0.71270 0.71843 0.72342 0.72901 0.73480 0.73883 0.74602 0.75395 0.75976 0.76428 0.76938 0.78239 0.79019 0.79641 0.81991 0.82397 0.83288 0.83408 0.83851 0.85234 0.85848 0.88297 0.89697 0.90083 0.90753 0.91889 0.94169 0.96037 0.97293 0.99936 1.00703 1.02075 1.03550 1.04555 1.06932 1.09263 1.09985 1.14749 1.18378 1.20152 1.22199 1.26564 1.27037 1.28028 1.30333 1.31968 1.33081 1.34457 1.34985 1.35598 1.36625 1.37138 1.38639 1.39033 1.40364 1.43763 1.46487 1.47598 1.51474 1.52439 1.54538 1.55466 1.56297 1.58722 1.62514 1.65674 1.71142 1.73085 1.74615 1.75004 1.75753 1.76035 1.76978 1.78152 1.79362 1.80120 1.80301 1.81746 1.82600 1.83314 1.84121 1.84701 1.85211 1.86070 1.86719 1.87055 1.88249 1.88841 1.89752 1.90702 1.91283 1.92141 1.92584 1.94343 1.95048 1.95534 1.97917 2.00552 2.00627 2.01153 2.01677 2.03353 2.04890 2.06249 2.07882 2.08070 2.11617 2.12198 2.13755 2.17139 2.18270 2.20377 2.23325 2.24314 2.25562 2.28095 2.28785 2.33331 2.33927 2.36312 2.36934 2.38606 2.39467 2.40043 2.40471 2.41288 2.42894 2.43749 2.44919 2.49247 2.51218 2.55919 2.61525 2.61970 2.62879 2.68928 2.71100 2.72182 2.74568 2.74659 2.77534 2.77861 2.80562 2.82113 2.82224 2.89658 2.90717 2.91552 2.92462 2.93304 2.94721 2.95213 2.96796 2.98201 3.01364 3.03791 3.05920 3.07986 3.08682 3.11592 3.12296 3.15431 3.16259 3.20584 3.21529 3.23121 3.29223 3.33652 3.41601 3.53928 3.66924 3.69004 18.97113 19.11351 19.13526 56.77257 -19.31162 -19.31056 -14.57926 -10.40344 -10.39289 -10.38744 -10.38268 -10.37976 -10.30111 -10.29824 -10.29615 -10.29498 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0.65154 0.65568 0.66459 0.67066 0.67686 0.68333 0.68957 0.69438 0.69843 0.70707 0.71438 0.71952 0.72413 0.72923 0.73659 0.74016 0.74690 0.75506 0.76081 0.76548 0.77029 0.78408 0.79173 0.80026 0.82247 0.82830 0.83533 0.83575 0.83892 0.85406 0.85904 0.88649 0.90016 0.90205 0.91180 0.92067 0.94326 0.96171 0.97919 1.00020 1.01564 1.02691 1.03680 1.05493 1.07272 1.09362 1.10041 1.14943 1.18426 1.20451 1.22227 1.26574 1.27075 1.28034 1.30406 1.31993 1.33128 1.34650 1.35032 1.35707 1.36710 1.37220 1.38767 1.39205 1.40584 1.43811 1.46518 1.47610 1.51723 1.52621 1.54696 1.55529 1.58480 1.59072 1.62565 1.65678 1.71229 1.73099 1.74954 1.75228 1.75943 1.76221 1.77007 1.78252 1.79425 1.80299 1.80455 1.81886 1.82773 1.83629 1.84509 1.84949 1.85444 1.86376 1.86794 1.87509 1.88584 1.89337 1.89996 1.90981 1.91320 1.92295 1.92732 1.94591 1.95249 1.95916 1.99067 2.00571 2.00688 2.01618 2.02089 2.03741 2.05011 2.06272 2.07983 2.08172 2.12148 2.12386 2.14531 2.17356 2.18312 2.20411 2.23379 2.24381 2.26904 2.28446 2.29035 2.33351 2.33959 2.36339 2.37716 2.38786 2.39665 2.40448 2.41380 2.42021 2.43204 2.44557 2.45451 2.49252 2.51229 2.55926 2.61531 2.62421 2.62891 2.69128 2.71105 2.72957 2.74683 2.75343 2.77546 2.77892 2.80605 2.82203 2.82266 2.89664 2.90779 2.91555 2.93117 2.94663 2.94791 2.95495 2.96906 2.98588 3.01369 3.03792 3.05924 3.07986 3.08694 3.12194 3.12538 3.15434 3.16260 3.20812 3.21746 3.23122 3.29958 3.33652 3.41601 3.53928 3.66926 3.69648 18.97171 19.11581 19.13588 56.77280 2-A. 1.95764171e+00 4.47089933e+00 -1.19502930e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9758 11.3639 -3.0375 12.7720 -102.3197 -114.8100 -115.9936 7.0519 -10.5084 -5.4974 8.7214 -3.7689 -4.9525 7.0519 -10.5084 -5.4974 124.3834 -6.9675 -9.7532 31.5151 10.2881 -7.1607 3.5656 -22.1124 -3.3289 -3.2912 -3943.9752 -1791.4455 -668.4411 -41.8712 -118.6048 48.8676 -12.3493 -26.0284 -15.3764 -901.2490 -760.4587 -414.5109 -18.2559 -11.3945 -5.0236 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -955.9580838 0.76276 0. 0.750103 6.046E-9 9.789E-6 5.8921048,-0.4425967,-5.449508,7.1641799,-6.2293252,-3.8109881 C01 [X(C11H16B1I1N1O2)] 1.7156135 4.717997 -0.2158047 -0.000012569 -0.000007452 -0.000003067 -0.000014037 0.000001835 0.000023078 -0.000007997 -0.000008741 -0.000026068 0.000004067 0.000000852 -0.000008432 0.000004905 -0.000002359 -0.000004387 0.000007106 0.000019239 0.000009558 -0.000002820 0.000006362 0.000001794 -0.000001739 -0.000000500 -0.000002440 0.000004268 -0.000003217 0.000006657 0.000000001 0.000002818 0.000004462 0.000000563 -0.000002259 -0.000002624 0.000000621 0.000002491 -0.000000524 -0.000006426 -0.000034213 0.000038643 0.000006465 -0.000002489 -0.000033093 -0.000004137 0.000007816 -0.000007944 0.000019020 0.000011033 -0.000027693 -0.000004333 0.000008861 -0.000004227 -0.000007109 0.000007445 0.000000347 0.000001305 -0.000000501 0.000006473 -0.000006550 -0.000001438 -0.000002076 -0.000006878 0.000001560 0.000021104 0.000013189 -0.000006583 0.000004161 0.000001562 0.000004134 0.000004736 0.000005416 0.000009569 -0.000002418 0.000000867 0.000002164 0.000000808 0.000001748 -0.000001579 0.000002553 0.000000597 -0.000003215 0.000001491 0.000000721 0.000001453 0.000003349 0.000003249 -0.000004312 0.000003617 -0.000001154 -0.000004297 -0.000003235 -0.000000923 -0.000002768 -0.000003012 0.000001001 -0.000001709 -0.000001592 315.83866999999987 AuxInfo=1/0/N:9,5,7,3,4,2;19,17,18,20,21,13,14,15,16;1/E:(2,3)(4,5);(2,3)(4,5)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;7.4;/rA:32nI0C2C3C3C3HC3HC3HHHBN4OOCCCCCHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;;s13;s13;s13;s14;s14;s14;s15s17;s16s18;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.4236,-2.0985,-.7601;-2.5021,-.9326,-.7465;-2.785,.0893,-1.6351;-3.0653,-1.0182,.5148;-3.6779,1.0914,-1.2298;-2.3262,.1169,-2.6283;-3.9653,-.0184,.9047;-2.8013,-1.8339,1.193;-4.263,1.0374,.0378;-3.9264,1.9109,-1.9106;-4.4304,-.0591,1.8935;-4.962,1.8172,.349;1.6338,.7105,.8996;1.5814,1.5587,-.4102;.5303,.9064,1.6184;2.8262,.1257,1.0153;.1052,1.5743,-.6383;2.5054,.7751,-1.2792;2.1132,2.9157,-.1322;-.4671,1.5263,.7967;3.4595,.087,-.2648;-.1575,.6505,-1.1721;-.2012,2.4599,-1.2103;1.9108,.0118,-1.801;3.0187,1.4343,-1.9918;1.5103,3.3998,.6463;3.1522,2.8414,.2133;2.0724,3.5131,-1.0529;-.6874,2.5246,1.2052;-1.3805,.92,.8235;3.6007,-.965,-.5488;4.437,.5862,-.1871; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 90 C1[X(C11H16BINO2)] 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 0 315.83866999999987 AuxInfo=1/0/N:9,5,7,3,4,2;19,17,18,20,21,13,14,15,16;1/E:(2,3)(4,5);(2,3)(4,5)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;7.4;/rA:32nI0C2C3C3C3HC3HC3HHHBN4OOCCCCCHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;;s13;s13;s13;s14;s14;s14;s15s17;s16s18;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.4236,-2.0985,-.7601;-2.5021,-.9326,-.7465;-2.785,.0893,-1.6351;-3.0653,-1.0182,.5148;-3.6779,1.0914,-1.2298;-2.3262,.1169,-2.6283;-3.9653,-.0184,.9047;-2.8013,-1.8339,1.193;-4.263,1.0374,.0378;-3.9264,1.9109,-1.9106;-4.4304,-.0591,1.8935;-4.962,1.8172,.349;1.6338,.7105,.8996;1.5814,1.5587,-.4102;.5303,.9064,1.6184;2.8262,.1257,1.0153;.1052,1.5743,-.6383;2.5054,.7751,-1.2792;2.1132,2.9157,-.1322;-.4671,1.5263,.7967;3.4595,.087,-.2648;-.1575,.6505,-1.1721;-.2012,2.4599,-1.2103;1.9108,.0118,-1.801;3.0187,1.4343,-1.9918;1.5103,3.3998,.6463;3.1522,2.8414,.2133;2.0724,3.5131,-1.0529;-.6874,2.5246,1.2052;-1.3804,.92,.8235;3.6007,-.965,-.5488;4.437,.5862,-.1871; 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 32 127 12 12 12 12 1 12 1 12 1 1 1 11 14 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 1 0 1 0 1 1 1 3 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "88_PhI_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 5 5 6 7 7 9 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 21 21 2 3 4 5 6 7 8 9 10 22 9 11 12 14 15 16 17 18 19 20 21 20 22 23 21 24 25 26 27 28 29 30 31 32 3.1495 1.3834 1.384 1.4021 1.0944 1.4007 1.0931 1.3971 1.094 2.6662 1.3981 1.0935 1.0925 1.5613 1.3314 1.3331 1.4939 1.491 1.4837 1.4332 1.4287 1.5456 1.0988 1.0979 1.5534 1.0993 1.0981 1.0972 1.0975 1.0983 1.101 1.0966 1.0988 1.1003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 9 3 4 4 9 5 5 7 14 14 15 13 13 13 17 17 18 13 13 14 14 14 20 20 22 14 14 14 21 21 24 14 14 14 26 26 27 15 15 15 17 17 29 16 16 16 18 18 31 6 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 9 9 9 13 13 13 14 14 14 14 14 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 3 4 4 5 6 6 7 8 8 9 10 10 22 9 11 11 7 12 12 15 16 16 17 18 19 18 19 19 20 21 20 22 23 22 23 23 21 24 25 24 25 25 26 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 17 117.426 111.0403 123.2249 118.1954 121.0586 120.746 118.0966 120.8873 121.0079 120.0887 120.0116 119.896 81.3935 120.2182 119.8925 119.8873 120.1693 119.9228 119.9054 110.1909 109.9401 139.3819 99.606 100.5263 109.1282 121.9287 111.9153 111.5801 109.3248 109.3107 102.9325 107.5585 111.3281 109.6582 113.9199 110.9986 103.4618 107.8461 110.6366 109.5471 113.737 111.2044 109.8524 109.657 109.0928 109.0689 109.5368 109.6207 106.7402 108.5868 109.059 112.9762 110.3764 109.0058 107.507 108.331 108.5608 109.5241 113.0049 109.7819 128.9064 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 1 1 4 4 1 1 3 3 2 2 6 6 2 5 2 2 8 8 3 3 10 10 3 4 4 11 11 15 15 15 16 16 16 14 16 14 15 13 13 13 18 18 18 19 19 19 13 13 13 17 17 17 19 19 19 13 13 13 17 17 17 18 18 18 13 13 13 13 13 13 14 14 14 22 22 22 23 23 23 14 20 23 14 14 14 24 24 24 25 25 25 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 7 7 7 7 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 9 9 9 9 22 9 9 9 9 14 14 14 14 14 14 15 15 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 21 21 21 21 21 21 21 21 21 5 6 5 6 7 8 7 8 9 10 9 10 22 22 9 11 9 11 7 12 7 12 17 5 12 5 12 17 18 19 17 18 19 20 20 21 21 20 22 23 20 22 23 20 22 23 21 24 25 21 24 25 21 24 25 26 27 28 26 27 28 26 27 28 17 29 30 18 31 32 15 29 30 15 29 30 15 29 30 6 6 6 16 31 32 16 31 32 16 31 32 -144.8765 35.1647 0.553 -179.4058 147.3612 -31.6036 0.0192 -178.9456 -0.4114 -179.7162 179.5475 0.2428 -69.8248 110.2174 -0.7365 179.7765 178.2269 -1.2601 -0.2868 -179.712 179.0187 -0.4064 -72.9609 0.8736 -179.7011 -179.6393 -0.214 -30.6935 -155.9342 86.6525 155.711 30.4703 -86.943 15.5038 -173.7653 -19.7786 169.4756 31.3526 -84.4129 153.7817 140.2441 24.4786 -97.3269 -83.8815 160.353 38.5475 -27.0444 88.9632 -149.2149 -135.4518 -19.4442 102.3777 88.5444 -155.448 -33.6261 -59.6999 60.1556 -179.7802 49.5637 169.4191 -70.5166 -169.8889 -50.0335 70.0307 5.9482 -116.1384 125.1965 1.146 -117.1273 123.7066 -25.2436 94.0348 -143.6337 89.0063 -151.7153 -29.3838 -145.9133 -26.6349 95.6966 -159.6649 89.0935 -37.6545 18.1721 135.6723 -101.5989 -96.6232 20.8769 143.6058 138.2482 -104.2516 18.4772 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00164 0.00208 0.00231 0.00263 0.00311 0.00469 0.00672 0.00814 0.01081 0.01173 0.01685 0.01852 0.01975 0.02235 0.02543 0.02573 0.02634 0.02898 0.03029 0.03102 0.03387 0.03534 0.03764 0.04091 0.04661 0.04749 0.04825 0.04851 0.04953 0.05115 0.05882 0.06607 0.06947 0.07660 0.08572 0.08707 0.09503 0.09826 0.10215 0.10720 0.10794 0.11119 0.11732 0.11995 0.12102 0.12521 0.13307 0.13846 0.16691 0.17276 0.17764 0.18572 0.18737 0.19486 0.21618 0.24120 0.25425 0.25774 0.26283 0.27295 0.27570 0.28539 0.31804 0.33120 0.33704 0.34056 0.34296 0.34517 0.34832 0.34906 0.34969 0.35060 0.35277 0.35354 0.35496 0.35863 0.35973 0.36094 0.36151 0.36420 0.38261 0.39957 0.42320 0.42853 0.44564 0.47816 0.49195 0.49439 0.52489 1.49880 Angle between quadratic step and forces= 80.08 degrees. 1 2 0.00080363 0.00000048 0.00000017 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 5.95163 2.61427 2.61531 2.64954 2.06805 2.64685 2.06570 2.64023 2.06744 5.03838 2.64209 2.06640 2.06453 2.95052 2.51603 2.51924 2.82298 2.81752 2.80374 2.70836 2.69982 2.92085 2.07645 2.07472 2.93544 2.07737 2.07510 2.07349 2.07400 2.07549 2.08052 2.07222 2.07643 2.07930 2.04947 1.93802 2.15068 2.06290 2.11287 2.10742 2.06117 2.10988 2.11199 2.09594 2.09460 2.09258 1.42058 2.09820 2.09252 2.09243 2.09735 2.09305 2.09274 1.92319 1.91882 2.43267 1.73845 1.75451 1.90465 2.12806 1.95329 1.94744 1.90808 1.90783 1.79651 1.87725 1.94304 1.91390 1.98828 1.93729 1.80575 1.88227 1.93097 1.91196 1.98509 1.94088 1.91729 1.91387 1.90403 1.90361 1.91178 1.91324 1.86297 1.89520 1.90344 1.97181 1.92643 1.90251 1.87635 1.89073 1.89474 1.91156 1.97231 1.91605 2.24984 -2.52857 0.61374 0.00965 -3.13122 2.57194 -0.55159 0.00034 -3.12319 -0.00718 -3.13664 3.13370 0.00424 -1.21867 1.92366 -0.01285 3.13769 3.11065 -0.02199 -0.00501 -3.13657 3.12447 -0.00709 -1.27341 0.01525 -3.13638 -3.13530 -0.00374 -0.53570 -2.72157 1.51237 2.71767 0.53181 -1.51744 0.27059 -3.03278 -0.34520 2.95791 0.54721 -1.47328 2.68400 2.44772 0.42723 -1.69867 -1.46401 2.79869 0.67278 -0.47201 1.55270 -2.60429 -2.36408 -0.33937 1.78683 1.54539 -2.71308 -0.58689 -1.04196 1.04991 -3.13776 0.86505 2.95692 -1.23075 -2.96512 -0.87325 1.22227 0.10382 -2.02700 2.18509 0.02000 -2.04426 2.15909 -0.44058 1.64122 -2.50688 1.55345 -2.64793 -0.51284 -2.54667 -0.46487 1.67022 -2.78668 1.55497 -0.65720 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AuxInfo=1/0/N:9,5,7,3,4,2;19,17,18,20,21,13,14,15,16;1/E:(2,3)(4,5);(2,3)(4,5)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;7.4;/rA:32nI0C2C3C3C3HC3HC3HHHBN4OOCCCCCHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;;s13;s13;s13;s14;s14;s14;s15s17;s16s18;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.3648,-2.0162,-.0642;-2.4955,-.7185,-.2955;-2.7341,.1093,-1.3779;-3.0488,-.5092,.9557;-3.569,1.22,-1.1911;-2.2852,-.0952,-2.3548;-3.8911,.5965,1.1279;-2.8206,-1.1785,1.7893;-4.1424,1.4628,.0596;-3.7815,1.8918,-2.0281;-4.3471,.7877,2.1032;-4.7964,2.3265,.2009;1.7381,1.0083,.9732;1.7161,1.5665,-.4848;.6541,1.4084,1.6348;2.8994,.3977,1.2089;.2403,1.6129,-.7117;2.5884,.5707,-1.1708;2.321,2.9212,-.4959;-.3182,1.8957,.7014;3.5161,.0593,-.0347;-.076,.6135,-1.0411;-.0254,2.3749,-1.4561;1.9492,-.2517,-1.522;3.1279,1.0386,-2.005;1.7527,3.5885,.1641;3.3584,2.8652,-.1421;2.3017,3.3148,-1.5211;-.4816,2.9676,.8924;-1.2617,1.358,.8537;3.599,-1.0348,-.0928;4.5192,.5107,-.0625; 0.4620037 0.2985210 0.2133793 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= 333 333 333 333 333 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -955.958083824744 -955.958083825 1 0.7628 7.648529212211e+02 -4.826161222274e+03 1.772341597988e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572633870 LenY= 1572522540 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. 0.7628 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9621 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= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.39D-14 1.01D-09 XBig12= 1.74D+02 5.85D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.39D-14 1.01D-09 XBig12= 1.50D+01 8.40D-01. 96 vectors produced by pass 2 Test12= 3.39D-14 1.01D-09 XBig12= 4.40D-01 1.03D-01. 96 vectors produced by pass 3 Test12= 3.39D-14 1.01D-09 XBig12= 7.61D-03 1.25D-02. 96 vectors produced by pass 4 Test12= 3.39D-14 1.01D-09 XBig12= 9.17D-05 1.01D-03. 96 vectors produced by pass 5 Test12= 3.39D-14 1.01D-09 XBig12= 8.22D-07 8.21D-05. 94 vectors produced by pass 6 Test12= 3.39D-14 1.01D-09 XBig12= 8.49D-09 8.96D-06. 57 vectors produced by pass 7 Test12= 3.39D-14 1.01D-09 XBig12= 7.79D-11 8.23D-07. 12 vectors produced by pass 8 Test12= 3.39D-14 1.01D-09 XBig12= 6.83D-13 6.84D-08. 3 vectors produced by pass 9 Test12= 3.39D-14 1.01D-09 XBig12= 6.95D-15 6.74D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 742 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.489 -26.298 167.736 -10.087 -8.600 140.870 192.528 -26.425 190.217 -10.980 -10.035 182.553 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 I C C C C H C H C H H H B N O O C C C C C H H H H H H H H H H H 127 13 13 13 13 1 13 1 13 1 1 1 11 14 17 17 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 0.00006 0.63781 0.00075 -0.00291 0.05127 0.00874 0.05023 0.00863 -0.01073 0.00181 0.00171 0.00085 0.00000 -0.00027 -0.00024 -0.00003 -0.00114 -0.00022 -0.00004 -0.00052 0.00153 0.00006 -0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00004 -0.00003 0.00004 0.05766 717.01588 0.84043 -3.27026 57.63746 39.05422 56.46596 38.56242 -12.06347 8.08408 7.62482 3.81735 0.00131 -0.08651 0.14399 0.01922 -1.28265 -0.24236 -0.04039 -0.58266 1.71443 0.25359 -0.01604 0.10487 -0.01633 0.00029 -0.02238 -0.01047 0.01479 0.15987 -0.11857 0.17873 0.02058 255.84909 0.29988 -1.16691 20.56648 13.93552 20.14846 13.76003 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70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6689 37.6861 44.9138 56.3375 62.5416 71.1127 88.9772 109.7385 122.9214 174.2095 205.5463 227.3967 234.5607 254.7975 370.0564 385.8021 405.0187 437.6988 477.1418 591.7514 596.6902 600.0702 611.6331 613.1189 701.0713 707.2489 734.8509 738.1127 823.7318 847.9129 865.0634 920.0887 939.2590 948.1684 970.0347 993.9176 999.8899 1023.1330 1032.6748 1043.8955 1051.4491 1054.7819 1060.3470 1065.8453 1079.0042 1103.3708 1168.7082 1169.2463 1171.7494 1178.1388 1219.9499 1228.7963 1254.2424 1265.4903 1294.9163 1301.8910 1334.8268 1348.6659 1360.8535 1374.6972 1388.2069 1419.4567 1443.3183 1447.0922 1468.3264 1478.5392 1483.7889 1484.8452 1486.8792 1491.6395 1503.6730 1627.3490 1660.0877 1670.3349 3075.3720 3078.5357 3088.2254 3089.2217 3091.2419 3163.3804 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0.000000996 -0.000001711 -0.000001589 315.83866999999987 AuxInfo=1/0/N:9,5,7,3,4,2;19,17,18,20,21,13,14,15,16;1/E:(2,3)(4,5);(2,3)(4,5)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;7.4;/rA:32nI0C2C3C3C3HC3HC3HHHBN4OOCCCCCHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;;s13;s13;s13;s14;s14;s14;s15s17;s16s18;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.4236,-2.0985,-.7601;-2.5021,-.9326,-.7465;-2.785,.0893,-1.6351;-3.0653,-1.0182,.5148;-3.6779,1.0914,-1.2298;-2.3262,.1169,-2.6283;-3.9653,-.0184,.9047;-2.8013,-1.8339,1.193;-4.263,1.0374,.0378;-3.9264,1.9109,-1.9106;-4.4304,-.0591,1.8935;-4.962,1.8172,.349;1.6338,.7105,.8996;1.5814,1.5587,-.4102;.5303,.9064,1.6184;2.8262,.1257,1.0153;.1052,1.5743,-.6383;2.5054,.7751,-1.2792;2.1132,2.9157,-.1322;-.4671,1.5263,.7967;3.4595,.087,-.2648;-.1575,.6505,-1.1721;-.2012,2.4599,-1.2103;1.9108,.0118,-1.801;3.0187,1.4343,-1.9918;1.5103,3.3998,.6463;3.1522,2.8414,.2133;2.0724,3.5131,-1.0529;-.6874,2.5246,1.2052;-1.3805,.92,.8235;3.6007,-.965,-.5488;4.437,.5862,-.1871; Gaussian 16 23-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C11H16BINO2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.83866999999987 AuxInfo=1/0/N:9,5,7,3,4,2;19,17,18,20,21,13,14,15,16;1/E:(2,3)(4,5);(2,3)(4,5)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;7.4;/rA:32nI0C2C3C3C3HC3HC3HHHBN4OOCCCCCHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;;s13;s13;s13;s14;s14;s14;s15s17;s16s18;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.4236,-2.0985,-.7601;-2.5021,-.9326,-.7465;-2.785,.0893,-1.6351;-3.0653,-1.0182,.5148;-3.6779,1.0914,-1.2298;-2.3262,.1169,-2.6283;-3.9653,-.0184,.9047;-2.8013,-1.8339,1.193;-4.263,1.0374,.0378;-3.9264,1.9109,-1.9106;-4.4304,-.0591,1.8935;-4.962,1.8172,.349;1.6338,.7105,.8996;1.5814,1.5587,-.4102;.5303,.9064,1.6184;2.8262,.1257,1.0153;.1052,1.5743,-.6383;2.5054,.7751,-1.2792;2.1132,2.9157,-.1322;-.4671,1.5263,.7967;3.4595,.087,-.2648;-.1575,.6505,-1.1721;-.2012,2.4599,-1.2103;1.9108,.0118,-1.801;3.0187,1.4343,-1.9918;1.5103,3.3998,.6463;3.1522,2.8414,.2133;2.0724,3.5131,-1.0529;-.6874,2.5246,1.2052;-1.3804,.92,.8235;3.6007,-.965,-.5488;4.437,.5862,-.1871; chk=88_PhI_a.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 127 12 12 12 12 1 12 1 12 1 1 1 11 14 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 1 0 1 0 1 1 1 3 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "88_PhI_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 839 A 739 A 739 1146 839 68 67 1333.0381158148 32 32 32 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 -0.0294965742 0.000000 3.149466 0.000000 3.980788 1.383413 0.000000 3.868369 1.383962 2.434604 0.000000 5.217102 2.390091 1.402075 2.805283 0.000000 3.994955 2.161852 1.094363 3.422558 2.175384 0.000000 5.134265 2.388104 2.802717 1.400652 2.422849 3.897010 0.000000 3.779463 2.159512 3.420092 1.093120 3.898179 4.316678 2.175828 0.000000 5.695095 2.756190 2.425282 2.426482 1.397148 3.421429 1.398136 3.422791 0.000000 6.026708 3.386649 2.167303 3.899290 1.094040 2.508774 3.413167 4.992217 2.161637 0.000000 5.895872 3.383874 3.896203 2.164297 3.412481 4.990490 1.093494 2.508859 2.161979 4.313547 0.000000 6.750340 3.848690 3.414948 3.415379 2.160649 4.324636 2.161351 4.325675 1.092501 2.487432 2.487709 0.000000 3.479888 4.744992 5.131873 5.021716 5.735327 5.336686 5.646352 5.121512 5.968348 6.344584 6.193078 6.710623 0.000000 3.852053 4.795326 4.767113 5.393358 5.343350 4.718983 5.914623 5.769619 5.884684 5.719384 6.638262 6.592424 1.561347 0.000000 3.833759 4.262591 4.716314 4.224918 5.084833 5.178515 4.644891 4.334679 5.048813 5.772744 5.061234 5.710175 1.331425 2.376026 0.000000 3.724447 5.710921 6.205720 6.022334 6.948144 6.310549 6.793964 5.961582 7.214077 7.572642 7.311884 7.997585 1.333124 2.373762 2.498905 0.000000 3.688554 3.618576 3.398819 4.254715 3.859432 3.463507 4.635337 4.839105 4.452640 4.240946 5.445125 5.168201 2.334060 1.493855 2.391489 3.498053 0.000000 3.586241 5.317438 5.346490 6.121030 6.191604 5.059421 6.875265 6.409360 6.900283 6.561716 7.672499 7.713573 2.347625 1.490967 3.509198 2.406096 2.609683 0.000000 5.328297 6.040456 5.851406 6.535319 6.170064 5.811338 6.828743 6.961784 6.649178 6.375581 7.467994 7.176093 2.481386 1.483676 3.099556 3.099827 2.467260 2.459982 0.000000 4.044227 3.545243 3.653950 3.647540 3.821736 4.144082 3.825610 4.110508 3.901746 4.409574 4.407287 4.526533 2.256036 2.377845 1.433203 3.585396 1.545649 3.702630 3.074249 0.000000 3.773447 6.067365 6.393095 6.663524 7.272108 6.249971 7.517146 6.709193 7.786645 7.783760 8.181113 8.619329 2.253448 2.390452 3.577475 1.428682 3.688233 1.553368 3.135533 4.314703 0.000000 2.839757 2.860844 2.726342 3.753053 3.548404 2.666194 4.388604 4.330761 4.297478 4.042091 5.306500 5.172841 2.739399 2.104607 2.885345 3.736619 1.098808 2.667958 3.371701 2.176947 3.771425 0.000000 4.622970 4.125333 3.532194 4.824576 3.736469 3.466432 4.978333 5.565356 4.480991 3.829995 5.819394 5.050758 3.298361 2.151747 3.309038 4.423391 1.097897 3.188835 2.593474 2.229463 4.463769 1.810346 0.000000 2.783640 4.634430 4.699378 5.584406 5.720678 4.318358 6.469229 5.880036 6.522954 6.139361 7.339315 7.424164 2.803292 2.106187 3.794536 2.963473 2.655896 1.099298 3.355379 3.833600 2.182677 2.254223 3.286773 0.000000 4.553320 6.134556 5.968199 7.022341 6.748601 5.541599 7.699156 7.395743 7.569665 6.961900 8.533194 8.325764 3.286702 2.140757 4.416394 3.285094 3.215646 1.098095 2.544136 4.464898 2.234284 3.372655 3.468479 1.813145 0.000000 5.778455 6.067053 5.883369 6.361801 5.980528 6.018261 6.460140 6.802993 6.267515 6.189660 6.986539 6.669631 2.704074 2.123896 2.850030 3.547910 2.637638 3.403986 1.097243 2.728175 3.950247 3.694200 2.694355 4.198679 3.619164 0.000000 5.726752 6.865552 6.800088 7.324291 7.196976 6.746176 7.701700 7.633021 7.633497 7.448701 8.290512 8.179764 2.705115 2.121638 3.548713 2.850355 3.408111 2.629745 1.097514 3.894808 2.812412 4.204018 3.662971 3.688540 2.619177 1.787552 0.000000 5.856096 6.386228 5.971221 7.027539 6.241993 5.776123 7.263442 7.575436 6.888789 6.267990 7.983013 7.370526 3.443722 2.115088 4.038413 4.039753 2.792985 2.781179 1.098304 3.717209 3.779273 3.630574 2.510596 3.583961 2.469444 1.793381 1.794530 0.000000 5.144881 4.365181 4.289331 4.322406 4.114280 4.814421 4.159624 4.844154 4.044710 4.536097 4.600009 4.416603 2.961777 2.947850 2.066899 4.258638 2.220285 4.407583 3.127991 1.100962 5.029865 3.073225 2.464775 4.701318 5.014443 2.430623 3.978270 3.700319 0.000000 3.856612 2.674875 2.950816 2.586651 3.086066 3.667967 2.751150 3.120814 2.989974 3.865075 3.377265 3.722587 3.022457 3.271477 2.069524 4.285280 2.184443 4.420634 4.135351 1.096571 5.030273 2.355935 2.810338 4.306422 5.248136 3.812773 4.960772 4.708170 1.789112 0.000000 3.379901 6.106118 6.562654 6.750529 7.594151 6.373643 7.762341 6.691410 8.135803 8.172045 8.443008 9.048045 2.962134 3.235091 4.198406 2.058138 4.321412 2.182011 4.176837 4.956210 1.098797 4.137920 5.159618 2.318969 2.859621 4.984985 3.907775 4.758427 5.800152 5.499866 0.000000 4.862481 7.125403 7.382475 7.704001 8.197269 7.205637 8.494554 7.755983 8.714599 8.641282 9.131095 9.494478 3.009128 3.024891 4.315707 2.062187 4.465954 2.227017 3.290885 5.089424 1.100320 4.699366 5.105930 3.052244 2.446965 4.144533 2.626234 3.861022 5.652927 5.914045 1.799007 0.000000 C11H16BINO2(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 0 315.83866999999987 AuxInfo=1/0/N:9,5,7,3,4,2;19,17,18,20,21,13,14,15,16;1/E:(2,3)(4,5);(2,3)(4,5)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;7.4;/rA:32nI0C2C3C3C3HC3HC3HHHBN4OOCCCCCHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;;s13;s13;s13;s14;s14;s14;s15s17;s16s18;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.3648,-2.0162,-.0642;-2.4955,-.7185,-.2955;-2.7341,.1093,-1.3779;-3.0488,-.5092,.9557;-3.569,1.22,-1.1911;-2.2852,-.0952,-2.3548;-3.8911,.5965,1.1279;-2.8206,-1.1785,1.7893;-4.1424,1.4628,.0596;-3.7815,1.8918,-2.0281;-4.3471,.7877,2.1032;-4.7964,2.3265,.2009;1.7381,1.0083,.9732;1.7161,1.5665,-.4848;.6541,1.4084,1.6348;2.8994,.3977,1.2089;.2403,1.6129,-.7117;2.5884,.5707,-1.1708;2.321,2.9212,-.4959;-.3182,1.8957,.7014;3.5161,.0593,-.0347;-.076,.6135,-1.0411;-.0254,2.3749,-1.4561;1.9492,-.2517,-1.522;3.1279,1.0386,-2.005;1.7527,3.5885,.1641;3.3584,2.8652,-.1421;2.3017,3.3148,-1.5211;-.4816,2.9676,.8924;-1.2617,1.358,.8537;3.599,-1.0348,-.0928;4.5192,.5107,-.0625; 0.4620037 0.2985210 0.2133793 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= 835 835 835 835 835 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -956.343553873118 -956.511121708727 -0.167567835609 -956.684645663918 -0.173523955191 -956.684957413032 -0.000311749114 -956.685006131436 -0.000048718404 -956.685014777118 -0.000008645682 -956.685015430341 -0.000000653223 -956.685015594737 -0.000000164396 -956.685015660243 -0.000000065506 -956.685015691352 -0.000000031109 -956.685015706940 -0.000000015588 -956.685015712975 -0.000000006034 -956.685015714768 -0.000000001794 -956.685015715358 -0.000000000589 -956.685015715500 -0.000000000142 -956.685015715501 -0.000000000002 -956.685015716 16 0.7628 7.688935738878e+02 -4.831537399246e+03 1.772950190402e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571438146 LenY= 1570733386 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. 0.7628 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 I C C C C H C H C H H H B N O O C C C C C H H H H H H H H H H H 127 13 13 13 13 1 13 1 13 1 1 1 11 14 17 17 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 0.00012 0.44192 0.00772 0.00528 0.03876 0.00858 0.03781 0.00853 -0.00502 0.00230 0.00221 0.00088 0.00001 -0.00022 -0.00017 0.00006 -0.00084 -0.00016 -0.00003 -0.00039 0.00125 0.00005 -0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00005 -0.00004 0.00004 0.10749 496.80213 8.68301 5.93636 43.57918 38.35446 42.50040 38.14812 -5.64130 10.29073 9.86304 3.92421 0.00806 -0.07250 0.10172 -0.03411 -0.94667 -0.17517 -0.02856 -0.43731 1.40688 0.23182 -0.01500 0.09095 -0.01505 0.00406 -0.02631 -0.00932 0.01912 0.22514 -0.18957 0.17483 0.03836 177.27135 3.09831 2.11824 15.55013 13.68582 15.16520 13.61220 -2.01295 3.67199 3.51938 1.40026 0.00287 -0.02587 0.03630 -0.01217 -0.33779 -0.06250 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1.93945 1.94530 1.95653 1.96564 1.97036 1.97919 1.99743 2.01081 2.01829 2.02619 2.04573 2.05431 2.07043 2.08222 2.10213 2.10523 2.12520 2.13757 2.16401 2.16849 2.19991 2.21016 2.21944 2.25360 2.27138 2.28670 2.28965 2.30503 2.32649 2.35038 2.37074 2.38074 2.40013 2.40056 2.42324 2.42762 2.44902 2.45568 2.47091 2.47994 2.48657 2.50735 2.51402 2.53138 2.55903 2.58417 2.60579 2.61493 2.62462 2.63096 2.64203 2.66333 2.66928 2.68263 2.69496 2.71183 2.71748 2.72009 2.72871 2.74045 2.75411 2.75949 2.77380 2.77792 2.79069 2.79345 2.80125 2.80192 2.81195 2.81790 2.83604 2.84041 2.84201 2.85107 2.86070 2.86707 2.88163 2.89717 2.89877 2.91034 2.92184 2.92812 2.94148 2.94482 2.95843 2.97148 2.98200 2.99974 3.01525 3.01648 3.02388 3.02921 3.04618 3.05522 3.06399 3.07438 3.08684 3.09531 3.09567 3.10323 3.11410 3.12269 3.13266 3.13563 3.14330 3.14917 3.15661 3.16064 3.16678 3.16866 3.18351 3.18830 3.19684 3.20325 3.21297 3.22515 3.22894 3.23480 3.24217 3.24439 3.24796 3.24994 3.25637 3.26261 3.26791 3.27085 3.27582 3.27982 3.28884 3.29327 3.29893 3.30411 3.31217 3.32485 3.33072 3.33994 3.34779 3.36187 3.37102 3.37267 3.38085 3.38525 3.39804 3.40106 3.40716 3.41217 3.42301 3.42777 3.43645 3.44315 3.45729 3.46034 3.46923 3.47248 3.48194 3.50045 3.50370 3.50639 3.51711 3.53077 3.54467 3.55826 3.56449 3.57727 3.58347 3.58944 3.59808 3.60059 3.60646 3.61046 3.62015 3.62902 3.63666 3.65076 3.66885 3.67085 3.68333 3.70093 3.70338 3.71043 3.71803 3.73014 3.73900 3.74882 3.74984 3.75764 3.76585 3.78148 3.78938 3.79479 3.80609 3.81610 3.82759 3.84170 3.84977 3.85535 3.86306 3.86777 3.87321 3.89258 3.90125 3.91382 3.92119 3.92948 3.93707 3.94412 3.95655 3.96449 3.97038 3.98689 3.98778 3.99512 4.00009 4.00729 4.03761 4.04593 4.06924 4.07418 4.08151 4.09668 4.10436 4.11135 4.12212 4.13783 4.14918 4.15769 4.16165 4.17286 4.18619 4.18764 4.20627 4.21095 4.22423 4.22939 4.23810 4.24644 4.26382 4.26959 4.27615 4.27738 4.28422 4.30113 4.30313 4.31217 4.32259 4.33036 4.33907 4.34287 4.35938 4.36490 4.37382 4.38157 4.38689 4.39978 4.40101 4.40732 4.42047 4.42786 4.43910 4.45018 4.45699 4.47826 4.49140 4.52054 4.52491 4.55601 4.57045 4.58009 4.59308 4.61763 4.62504 4.65823 4.66519 4.67746 4.68661 4.69546 4.70158 4.71118 4.71756 4.73320 4.74077 4.75811 4.76566 4.77335 4.77947 4.78898 4.81593 4.82014 4.83704 4.84064 4.86146 4.86234 4.87037 4.87812 4.90344 4.93732 4.93897 4.95329 4.97185 4.97314 4.99059 5.00697 5.01535 5.05269 5.05807 5.05861 5.07019 5.08854 5.11451 5.14052 5.17592 5.18425 5.18645 5.20645 5.21266 5.24955 5.24972 5.25490 5.25846 5.29693 5.29955 5.31860 5.33098 5.34224 5.35342 5.36591 5.38808 5.40394 5.40940 5.42019 5.42328 5.44166 5.44849 5.46798 5.47977 5.49334 5.51219 5.52044 5.53648 5.56374 5.57976 5.58830 5.60260 5.61075 5.61600 5.62851 5.66553 5.67306 5.69245 5.70563 5.72188 5.72644 5.75682 5.76586 5.77554 5.78733 5.79440 5.82222 5.89955 5.90120 5.92954 5.95356 5.97973 6.01556 6.02080 6.07868 6.08595 6.10312 6.15123 6.19339 6.22277 6.26522 6.32019 6.45011 6.59178 6.65577 6.83940 6.86616 6.94897 7.02148 7.03329 7.18110 7.23841 7.26792 7.36628 7.70410 16.63306 22.71785 22.97667 23.17380 23.26469 23.30188 23.31146 23.38854 23.46562 23.51608 23.84641 23.95673 33.06558 34.90676 34.98224 35.03107 43.06729 44.22549 44.33812 119.84802 2-A. 4.8006 11.3729 -2.8135 12.6611 -102.9943 -116.6148 -116.1874 7.1927 -10.0461 -5.5646 8.9379 -4.6826 -4.2553 7.1927 -10.0461 -5.5646 123.3698 -2.5019 -8.8625 30.3754 11.9036 -5.6642 3.5815 -20.0300 -2.8227 -2.9176 -3970.3737 -1834.9915 -677.4485 -45.0413 -116.6881 51.9216 -13.3043 -24.8395 -16.3781 -912.1904 -762.6241 -422.7883 -18.6166 -10.7898 -3.7379 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 CECILIA 2024-10-23T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-956.6850157 S2=0.762751 S2-1=0. 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