Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 1-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 62 62 292 (5D, 7F) def2SVP 81 81 C1[X(C11H14BIN2)] C1[X(C11H14BIN2)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 297.84657 0 1 AuxInfo=1/0/N:21,25,2,1,3,6,4,14,13,5,12,11,29,18,17/E:(1,2)(4,5)(6,7)(8,9)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:29nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHCHHHCHHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s2;s18;s21;s21;s21;s17;s25;s25;s25;s11;/rC:-3.4524,.7205,.4012;-3.6569,-.6312,.1163;-2.5844,-1.4027,-.3297;-1.3214,-.8297,-.4707;-1.0749,.5279,-.1698;-2.1887,1.285,.2528;-4.2884,1.3385,.7386;-2.7363,-2.4557,-.5813;-.5144,-1.4506,-.8741;-2.0489,2.3464,.476;.3316,1.2058,-.285;1.6268,.4461,-.1036;3.1845,-1.1417,.3932;3.8538,-.0099,.0594;3.557,-2.1159,.6934;4.9199,.1867,.0083;1.838,-.8599,.2812;2.9034,.9431,-.2411;.3793,1.6987,-1.3561;-4.6482,-1.0761,.2293;3.1639,2.331,-.6493;2.7028,2.5166,-1.5969;2.759,2.9997,.0813;4.2194,2.4871,-.7296;.7336,-1.7466,.675;.0115,-1.1898,1.2348;.2712,-2.1511,-.2011;1.1143,-2.5443,1.278;.3576,2.852,1.1892; /usr/local/CompChem/Gaussian/g16/g16 Output=48_I_p.log chk=48_I_p.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 12 12 12 12 12 12 1 1 1 1 11 12 12 12 1 1 14 14 1 1 12 1 1 1 12 1 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 0 0 0 1 1 1 1 3 0 0 0 1 1 2 2 1 1 0 1 1 1 0 1 1 1 5 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 14 14 17 18 21 21 21 25 25 25 2 6 7 3 20 4 8 5 9 6 11 10 12 19 29 17 18 14 15 17 16 18 25 21 22 23 24 26 27 28 1.3964 1.392 1.0931 1.3944 1.0925 1.3941 1.0932 1.4122 1.0952 1.4116 1.5656 1.0936 1.5125 1.18 2.21 1.3779 1.3769 1.3565 1.0853 1.3802 1.0853 1.379 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 19 11 11 17 14 14 15 13 13 16 12 12 13 12 12 14 18 18 18 22 22 23 17 17 17 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 21 21 21 21 21 21 25 25 25 25 25 25 6 7 7 3 20 20 4 8 8 5 9 9 6 11 11 5 10 10 12 19 29 19 29 29 17 18 18 15 17 17 16 18 18 13 25 25 14 21 21 22 23 24 23 24 24 26 27 28 27 28 28 120.2503 119.886 119.8634 119.2222 120.4005 120.3726 120.1123 119.9775 119.9057 122.125 118.1489 119.6599 116.2124 123.8766 119.9108 122.0533 119.2063 118.7391 122.8876 106.5013 106.5013 106.5013 106.5013 107.0894 129.8588 126.923 103.1725 130.3601 106.9203 122.7186 130.3385 106.8692 122.7914 111.4512 122.0976 126.021 111.5793 122.1961 126.2223 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 20 20 2 2 8 8 3 3 9 9 4 4 11 11 4 4 4 6 6 6 5 5 19 19 29 29 11 11 18 18 11 11 17 17 15 15 17 17 14 14 15 15 13 13 16 16 12 12 12 13 13 13 12 12 12 14 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 25 25 25 25 25 25 21 21 21 21 21 21 3 20 3 20 5 10 5 10 4 8 4 8 5 9 5 9 6 11 6 11 1 10 1 10 12 19 29 12 19 29 17 18 17 18 17 18 13 25 13 25 14 21 14 21 16 18 16 18 12 25 12 25 12 21 12 21 26 27 28 26 27 28 22 23 24 22 23 24 -0.609 -179.829 179.1795 -0.0405 -0.7098 179.7031 179.5016 -0.0854 0.8356 -178.3968 -179.9441 0.8235 0.2431 -176.7864 179.476 2.4466 -1.4774 178.6972 175.5085 -4.3169 1.7094 -178.7017 -178.4578 1.1311 -28.8813 94.0976 -151.8602 151.2994 -85.7217 28.3205 -5.8186 177.0655 -128.7975 54.0866 117.1603 -59.9556 -176.752 -3.8585 0.8803 173.7738 177.1008 -2.3843 -0.6258 179.8891 0.393 -179.9574 -179.2542 0.3954 -0.8243 -173.379 179.4952 6.9405 0.1536 179.6135 179.8359 -0.7042 -38.1845 81.8156 -158.1844 133.6309 -106.3691 13.6309 -57.7233 62.2767 -177.7233 122.8702 -117.1298 2.8702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 292 A 515 308 1164.3332696411 29 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 20 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00233 0.00736 0.00754 0.01060 0.01423 0.01647 0.01864 0.01977 0.02081 0.02128 0.02156 0.02157 0.02167 0.02172 0.02244 0.02268 0.02431 0.03486 0.04698 0.05153 0.06977 0.07430 0.07482 0.07630 0.07681 0.11114 0.11769 0.15634 0.15864 0.15937 0.15996 0.15998 0.16000 0.16006 0.16018 0.16026 0.16028 0.16101 0.16202 0.16469 0.17572 0.20042 0.21999 0.22021 0.22754 0.23506 0.23895 0.25043 0.26067 0.26478 0.27326 0.28510 0.29830 0.34401 0.34446 0.34462 0.34524 0.34560 0.35358 0.35361 0.35635 0.36038 0.37028 0.37173 0.37233 0.37266 0.37322 0.37665 0.37952 0.41015 0.41544 0.44381 0.44668 0.45513 0.46400 0.46881 0.48351 0.51243 0.54455 0.57826 -5.67806521e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.63305 2.63862 2.06549 2.63717 2.06469 2.63390 2.06578 2.65902 2.07096 2.64694 3.04264 2.06609 3.04415 2.29972 4.37347 2.55034 2.55036 2.56532 2.05165 2.60258 2.05157 2.60309 2.75061 2.74655 2.07227 2.07533 2.07155 2.07371 2.07354 2.07180 2.10108 2.09350 2.08861 2.08007 2.10221 2.10088 2.09268 2.09598 2.09452 2.12983 2.07077 2.08258 2.03952 2.04378 2.19986 2.12303 2.08109 2.07904 1.97202 1.95891 2.01243 1.90398 1.76977 1.83234 2.24160 2.19343 1.84732 2.28269 1.86572 2.13478 2.28377 1.86210 2.13732 1.92379 2.18308 2.17442 1.92581 2.17293 2.18187 1.92659 1.91287 1.89444 1.90094 1.91422 1.91480 1.90723 1.93103 1.89107 1.90052 1.91179 1.92211 -0.01082 3.13813 3.13217 -0.00207 0.00114 -3.13286 3.14133 0.00734 0.00553 -3.12966 3.13978 0.00459 0.00964 -3.13407 -3.13835 0.00112 -0.01875 3.11548 3.12498 -0.02398 0.01331 -3.13587 -3.12017 0.01383 -1.02450 1.13739 -3.04875 2.10897 -2.01233 0.08472 -0.66700 2.52487 -2.85878 0.33308 1.49719 -1.59413 -3.09329 -0.01541 0.00585 3.08374 3.09320 0.02535 -0.00746 -3.07531 -0.00058 -3.14149 3.13843 -0.00248 -0.00210 -3.08036 3.13718 0.05891 0.00628 3.07368 -3.13470 -0.06730 -0.82198 1.27042 -2.90402 2.24698 -1.94380 0.16494 -1.10077 0.99295 3.08393 2.12526 -2.06420 0.02678 0.00000 -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 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00009 0.00003 0.00002 0.00001 -0.00000 0.00002 -0.00008 0.00008 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00000 0.00004 -0.00000 -0.00005 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00007 0.00000 0.00004 -0.00002 -0.00001 -0.00006 -0.00005 0.00002 -0.00000 0.00007 0.00006 0.00004 0.00011 -0.00014 0.00000 -0.00013 0.00001 -0.00016 -0.00002 0.00009 0.00012 -0.00003 0.00000 -0.00005 -0.00010 0.00006 0.00002 -0.00013 -0.00007 -0.00000 0.00005 -0.00001 -0.00004 0.00010 0.00007 -0.00007 -0.00002 -0.00003 0.00002 0.00051 0.00057 0.00052 0.00054 0.00060 0.00055 -0.00005 -0.00002 -0.00004 -0.00010 -0.00008 -0.00010 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00007 -0.00003 -0.00003 -0.00002 -0.00000 0.00001 0.00007 -0.00009 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00004 -0.00002 -0.00003 -0.00000 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00003 0.00000 0.00003 0.00001 -0.00005 0.00001 -0.00003 0.00003 0.00004 0.00001 -0.00003 -0.00005 0.00030 0.00030 0.00027 0.00036 0.00037 0.00033 0.00005 -0.00012 0.00005 -0.00012 0.00005 -0.00012 -0.00002 -0.00012 0.00012 0.00002 -0.00003 0.00000 -0.00017 -0.00014 -0.00005 -0.00010 -0.00003 -0.00008 -0.00002 0.00007 -0.00000 0.00009 0.00016 0.00012 0.00011 0.00007 0.00005 0.00004 0.00004 -0.00006 -0.00007 -0.00007 -0.00009 -0.00010 -0.00010 -0.00005 -0.00005 -0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00004 0.00003 -0.00000 -0.00000 -0.00003 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00004 -0.00000 -0.00005 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00008 -0.00002 0.00007 0.00002 0.00001 -0.00009 -0.00010 0.00032 0.00030 0.00034 0.00043 0.00041 0.00045 -0.00009 -0.00012 -0.00008 -0.00011 -0.00011 -0.00013 0.00007 0.00000 0.00009 0.00002 -0.00009 -0.00010 -0.00011 -0.00012 -0.00017 -0.00018 -0.00003 -0.00003 -0.00003 0.00003 0.00009 0.00016 0.00009 0.00010 0.00009 0.00009 0.00055 0.00060 0.00056 0.00048 0.00053 0.00049 -0.00014 -0.00012 -0.00014 -0.00015 -0.00013 -0.00015 2.63305 2.63862 2.06549 2.63717 2.06469 2.63390 2.06578 2.65901 2.07096 2.64694 3.04266 2.06609 3.04419 2.29975 4.37347 2.55034 2.55034 2.56533 2.05165 2.60257 2.05157 2.60309 2.75059 2.74656 2.07228 2.07533 2.07156 2.07370 2.07355 2.07182 2.10109 2.09350 2.08860 2.08006 2.10221 2.10089 2.09267 2.09598 2.09451 2.12984 2.07076 2.08259 2.03951 2.04379 2.19986 2.12303 2.08108 2.07905 1.97201 1.95892 2.01242 1.90397 1.76977 1.83237 2.24159 2.19343 1.84733 2.28268 1.86572 2.13478 2.28377 1.86210 2.13731 1.92378 2.18310 2.17441 1.92582 2.17291 2.18189 1.92659 1.91285 1.89444 1.90096 1.91422 1.91479 1.90721 1.93106 1.89108 1.90055 1.91179 1.92206 -0.01082 3.13811 3.13217 -0.00209 0.00113 -3.13285 3.14133 0.00734 0.00554 -3.12965 3.13980 0.00461 0.00965 -3.13406 -3.13834 0.00114 -0.01877 3.11556 3.12496 -0.02390 0.01333 -3.13586 -3.12026 0.01373 -1.02418 1.13768 -3.04841 2.10940 -2.01193 0.08516 -0.66709 2.52475 -2.85886 0.33298 1.49708 -1.59426 -3.09323 -0.01541 0.00594 3.08376 3.09311 0.02525 -0.00757 -3.07543 -0.00075 3.14151 3.13840 -0.00252 -0.00213 -3.08034 3.13728 0.05907 0.00638 3.07378 -3.13461 -0.06721 -0.82143 1.27102 -2.90347 2.24747 -1.94327 0.16543 -1.10092 0.99283 3.08379 2.12511 -2.06433 0.02663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001203 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.659626e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 14 14 17 18 21 21 21 25 25 25 2 6 7 3 20 4 8 5 9 6 11 10 12 19 29 17 18 14 15 17 16 18 25 21 22 23 24 26 27 28 1.3933 1.3963 1.093 1.3955 1.0926 1.3938 1.0932 1.4071 1.0959 1.4007 1.6101 1.0933 1.6109 1.217 2.3143 1.3496 1.3496 1.3575 1.0857 1.3772 1.0856 1.3775 1.4556 1.4534 1.0966 1.0982 1.0962 1.0974 1.0973 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 19 11 11 17 14 14 15 13 13 16 12 12 13 12 12 14 18 18 18 22 22 23 17 17 17 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 21 21 21 21 21 21 25 25 25 25 25 25 6 7 7 3 20 20 4 8 8 5 9 9 6 11 11 5 10 10 12 19 29 19 29 29 17 18 18 15 17 17 16 18 18 13 25 25 14 21 21 22 23 24 23 24 24 26 27 28 27 28 28 120.383 119.9485 119.6685 119.1791 120.4478 120.3717 119.9015 120.0906 120.0069 122.0304 118.6462 119.3233 116.856 117.0997 126.0427 121.6407 119.2377 119.1202 112.9887 112.2374 115.3035 109.0898 101.4006 104.9856 128.434 125.6744 105.8437 130.7885 106.8977 122.3136 130.8502 106.6906 122.4592 110.2253 125.0814 124.5849 110.3411 124.4998 125.0121 110.3852 109.5992 108.5433 108.9156 109.6768 109.71 109.2763 110.64 108.3502 108.8918 109.5373 110.1287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 6 6 7 7 2 2 7 7 1 1 20 20 2 2 8 8 3 3 9 9 4 4 11 11 4 4 4 6 6 6 5 5 19 19 29 29 11 11 18 18 11 11 17 17 15 15 17 17 14 14 15 15 13 13 16 16 12 12 12 13 13 13 12 12 12 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 25 25 25 25 25 25 21 21 21 21 21 3 20 3 20 5 10 5 10 4 8 4 8 5 9 5 9 6 11 6 11 1 10 1 10 12 19 29 12 19 29 17 18 17 18 17 18 13 25 13 25 14 21 14 21 16 18 16 18 12 25 12 25 12 21 12 21 26 27 28 26 27 28 22 23 24 22 23 -0.6199 179.8014 179.4603 -0.1184 0.0651 -179.4995 179.9851 0.4205 0.3171 -179.3161 179.8961 0.263 0.5525 -179.5691 -179.814 0.0643 -1.0743 178.5037 179.0481 -1.3738 0.7629 -179.672 -178.7725 0.7926 -58.6993 65.1674 -174.6806 120.8351 -115.2982 4.8538 -38.2161 144.6643 -163.796 19.0843 85.7829 -91.3368 -177.2327 -0.883 0.3353 176.6851 177.2276 1.4525 -0.4274 -176.2025 -0.0333 180.0056 179.8187 -0.1424 -0.1201 -176.4919 179.7473 3.3756 0.3601 176.1088 -179.605 -3.8563 -47.0961 72.7896 -166.3884 128.7427 -111.3715 9.4504 -63.0698 56.8919 176.6965 121.7683 -118.27 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.130935 5.525767 5.155231 5.944768 1.097358 0.000000 3.628695 3.672986 3.289195 2.807461 2.753235 3.194826 4.415209 3.911429 3.179191 3.771226 3.330798 2.908085 3.174024 4.196024 3.454026 5.228399 2.109176 4.047000 4.395681 4.477490 5.329808 5.478375 5.677859 6.108725 1.097272 1.785478 0.000000 5.131161 5.380657 5.087489 4.500311 4.188304 4.545585 5.741290 5.672573 4.715651 4.783026 4.237934 3.342786 2.590336 3.886757 2.434725 4.806645 2.079765 4.199894 5.357429 6.133296 5.619015 6.083981 5.912382 6.204500 1.096350 1.791885 1.798321 0.000000 4.932843 5.898737 5.778680 4.654585 3.336757 3.557801 5.432024 6.761623 5.003961 2.970634 2.314341 3.070023 4.776393 4.793417 5.623469 5.652341 3.789995 3.823392 2.879880 6.942111 4.113620 4.524386 3.446285 5.036494 4.060035 3.321775 4.619568 4.877112 0.000000 C11H14BIN2 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 0 297.84657 AuxInfo=1/0/N:21,25,2,1,3,6,4,14,13,5,12,11,29,18,17/E:(1,2)(4,5)(6,7)(8,9)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:29nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHCHHHCHHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s2;s18;s21;s21;s21;s17;s25;s25;s25;s11;/rC:-3.758,-.7211,-.2889;-4.3682,.4496,.1567;-3.5985,1.4105,.8137;-2.2357,1.1938,1.0099;-1.592,.0286,.5537;-2.3906,-.9239,-.0919;-4.3507,-1.486,-.7971;-4.0641,2.3294,1.1795;-1.6522,1.9588,1.5346;-1.9295,-1.8457,-.4566;-.0067,-.0824,.8118;.8259,1.1224,.1409;1.5919,2.6716,-1.2792;2.4209,2.6548,-.2044;1.6149,3.2722,-2.1833;3.3106,3.2369,.0153;.618,1.7254,-1.0484;1.9304,1.6998,.6587;.264,-.1417,1.9969;-5.4375,.6108,.0003;2.5632,1.2972,1.9037;1.8807,1.4548,2.7475;2.8286,.2326,1.8546;3.4692,1.898,2.0445;-.4312,1.3722,-1.9934;-.4493,.2828,-2.124;-1.4107,1.7022,-1.625;-.2075,1.8529,-2.953;1.0219,-1.9294,-.13; 0.4657193 0.3551001 0.2424711 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= 308 308 308 308 308 MxSgAt= 29 MxSgA2= 29. 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= 308 308 308 308 308 MxSgAt= 29 MxSgA2= 29. 1 1.91859687e+00 2.37629575e+00 -2.18116752e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 6 6 6 6 6 6 1 1 1 1 5 6 6 6 1 1 7 7 1 1 6 1 1 1 6 1 1 1 53 -0.001861618 -0.003508789 -0.002871864 0.000300332 0.000806801 0.002239569 -0.001073766 0.001210813 -0.001508010 -0.023527080 0.019073944 -0.026876711 -0.024599031 -0.017706558 0.005910709 -0.001651492 -0.007441118 -0.003648345 0.000227227 0.000171584 -0.000291812 -0.000204534 -0.000376417 -0.000377209 -0.031481691 0.022817477 -0.017679650 -0.004336852 -0.004316992 -0.000512868 -0.025766592 0.018334979 -0.009466598 0.070930234 -0.047376714 0.017098303 -0.005369867 0.000461723 -0.002261078 -0.006300859 0.003794659 -0.001628826 -0.000967493 -0.000554702 0.000255872 -0.000060284 0.001267358 -0.000137604 -0.016311621 0.014562001 0.004480306 -0.017012235 0.008606060 -0.007164194 0.005189203 0.013217614 -0.018559611 0.000020310 -0.000267149 0.000433504 0.004362679 -0.026966610 0.004933307 -0.009690450 0.003531533 -0.016745214 -0.007114019 0.011366097 0.011879171 0.019609011 -0.000272043 -0.001682873 0.048636624 -0.004786324 0.011803446 -0.007914620 0.005137040 0.008912816 0.014237084 -0.021038876 0.007905865 0.012103502 -0.012956643 0.012982603 0.009627896 0.023209252 0.022576996 0.070930234 0.015781009 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -859.209117169628 -859.209117869418 -0.000000699790 -859.209117912480 -0.000000043062 -859.209117913354 -0.000000000874 -859.209117913838 -0.000000000484 -859.209117913859 -0.000000000022 -859.209117914 6 6.685362011623e+02 -4.226690395200e+03 1.550919093500e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572666568 LenY= 1572571263 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. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT7501.900S Tue Oct 1 19:34:15 2024 Mulliken charges: 1 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 C C C C C C H H H H B C C C H H N N H H C H H H C H H H I -0.011173 -0.030883 -0.009863 -0.124131 0.050383 -0.044378 0.009953 -0.001476 -0.002207 0.030510 -0.255820 0.346576 0.056324 0.062864 0.063515 0.065583 -0.314851 -0.302783 -0.014616 0.008956 0.156352 0.074894 0.071873 0.039634 0.154799 0.109928 0.051716 0.036791 -0.278469 -0.00000 -14.54274 -14.54176 -10.38242 -10.36789 -10.36712 -10.36190 -10.35492 -10.28822 -10.28627 -10.28505 -10.28453 -10.27753 -10.26953 -6.89878 -6.83360 -4.91680 -4.90836 -4.90804 -1.95102 -1.94852 -1.94822 -1.94102 -1.94101 -1.17478 -1.05685 -0.92947 -0.90786 -0.86882 -0.81947 -0.81739 -0.80882 -0.74213 -0.73935 -0.70408 -0.67382 -0.66880 -0.65527 -0.60868 -0.59720 -0.58295 -0.56401 -0.56173 -0.55757 -0.55602 -0.51772 -0.51362 -0.51024 -0.50541 -0.49602 -0.48533 -0.46451 -0.44786 -0.41636 -0.40428 -0.39798 -0.37735 -0.37385 -0.32609 -0.31516 -0.30293 -0.29098 -0.28694 0.04037 0.07295 0.07398 0.07947 0.12222 0.13589 0.14341 0.15286 0.16407 0.17549 0.18197 0.18847 0.19423 0.19885 0.20783 0.21581 0.21927 0.22942 0.23731 0.24591 0.25519 0.26419 0.28439 0.29612 0.30543 0.31280 0.32418 0.36687 0.37598 0.38503 0.38777 0.40073 0.41253 0.42471 0.42970 0.44189 0.44612 0.46429 0.47625 0.47710 0.49495 0.49888 0.50935 0.51680 0.52000 0.52204 0.53726 0.54045 0.54790 0.55292 0.56342 0.57510 0.57945 0.58581 0.59720 0.60179 0.60961 0.62168 0.63145 0.64256 0.66600 0.67009 0.67352 0.67838 0.68381 0.69319 0.70535 0.71869 0.72220 0.73525 0.74124 0.74584 0.75343 0.75608 0.76319 0.76977 0.77365 0.77989 0.79162 0.79740 0.80947 0.81620 0.82063 0.83441 0.83487 0.84139 0.84978 0.86570 0.87508 0.88975 0.89344 0.91690 0.93525 0.95970 0.97370 0.98524 0.99323 1.02723 1.03830 1.05717 1.06863 1.09876 1.12950 1.16247 1.17028 1.18018 1.20270 1.23266 1.25305 1.26103 1.27767 1.29281 1.30827 1.31450 1.32668 1.35310 1.36571 1.37958 1.38996 1.39880 1.40532 1.42201 1.45492 1.52919 1.55521 1.58041 1.59956 1.60448 1.61453 1.62402 1.63959 1.66071 1.67286 1.71057 1.71915 1.73257 1.73725 1.77519 1.78370 1.79420 1.80294 1.82229 1.84662 1.85142 1.85544 1.86125 1.86394 1.86425 1.87285 1.87712 1.88697 1.90743 1.91755 1.93089 1.93671 1.95074 1.97404 1.98971 1.99536 2.03644 2.04707 2.05472 2.07868 2.08788 2.09409 2.09654 2.12388 2.12767 2.13410 2.15486 2.16759 2.17730 2.19459 2.21150 2.22385 2.25810 2.28915 2.31116 2.32702 2.36305 2.38192 2.38626 2.39587 2.41406 2.41958 2.43006 2.44622 2.46747 2.47382 2.48360 2.49195 2.53588 2.54571 2.58281 2.63859 2.64420 2.69347 2.71511 2.72885 2.73138 2.75053 2.76987 2.78602 2.82130 2.82628 2.83103 2.83881 2.86045 2.86820 2.92626 2.95411 2.96919 2.98661 2.99101 3.00181 3.02032 3.04000 3.10006 3.15321 3.20677 3.22127 3.32816 3.42277 3.44505 3.57279 3.71667 18.91617 19.01079 19.17687 56.76954 1-A. Mulliken charges: 1 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 C C C C C C H H H H B C C C H H N N H H C H H H C H H H I -0.011907 -0.032747 -0.008863 -0.087860 0.051408 -0.061445 0.012359 0.008413 0.002026 0.016718 -0.164902 0.250057 0.053430 0.051250 0.064446 0.063750 -0.266402 -0.269544 -0.064419 0.012134 0.088141 0.086513 0.098775 0.053617 0.110197 0.090559 0.087428 0.053496 -0.286629 -0.00000 1.18237062e+00 2.82634986e+00 -6.35444736e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0053 7.1839 -1.6151 7.9529 -101.7745 -104.7979 -104.3467 11.7017 6.9639 -0.8844 1.8652 -1.1582 -0.7070 11.7017 6.9639 -0.8844 82.5425 -54.1524 -24.4760 38.1428 3.5912 3.8762 39.1366 -6.5340 -16.2658 -2.8070 -3008.3962 -1809.7095 -691.4482 -4.7177 84.0604 -10.4105 -12.2027 30.3111 -13.2557 -749.2229 -662.0276 -385.7629 47.6539 -11.8747 -5.4482 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -859.2091179 8.786E-9 5.344E-6 6.5932978,-2.7120497,-3.8812481,-1.9249857,-7.1685021,-4.0446951 C01 [X(C11H14B1I1N2)] 2.2189748 -2.0753969 -0.747611 0.000002600 -0.000000047 0.000000656 -0.000003289 -0.000002091 0.000001137 0.000002742 -0.000002776 -0.000000931 -0.000004854 -0.000000798 0.000002411 0.000002905 0.000004183 0.000010204 -0.000001278 -0.000001188 -0.000005605 0.000000510 0.000000153 0.000001194 0.000000665 -0.000001743 0.000001516 0.000001171 -0.000000694 -0.000002002 -0.000001866 0.000000635 0.000000605 -0.000006021 -0.000002508 -0.000001987 0.000023550 0.000008639 0.000000627 -0.000009602 0.000004061 0.000014745 0.000005490 0.000008380 -0.000001200 -0.000000909 -0.000003040 -0.000008541 0.000000995 0.000004987 0.000003002 -0.000005566 -0.000008032 0.000000311 -0.000005867 -0.000014971 -0.000005275 0.000001867 0.000001680 -0.000008280 0.000001427 -0.000002756 0.000002332 -0.000009874 0.000008195 -0.000010241 0.000001223 -0.000002354 -0.000002758 -0.000000098 -0.000001748 0.000000126 0.000000585 0.000002433 -0.000000510 0.000002597 0.000011328 -0.000000490 0.000002601 0.000001275 0.000000781 0.000001883 -0.000007036 0.000002886 -0.000001023 -0.000004069 0.000001860 -0.000002565 -0.000000098 0.000003426 297.84657 AuxInfo=1/0/N:21,25,2,1,3,6,4,14,13,5,12,11,29,18,17/E:(1,2)(4,5)(6,7)(8,9)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:29nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHCHHHCHHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s2;s18;s21;s21;s21;s17;s25;s25;s25;s11;/rC:-3.3199,.0405,.6799;-3.4616,-.8336,-.3959;-2.428,-.9389,-1.3276;-1.2702,-.179,-1.1699;-1.095,.6972,-.0829;-2.1527,.7918,.8305;-4.1253,.1394,1.4123;-2.528,-1.6116,-2.1834;-.4745,-.2725,-1.9176;-2.058,1.4658,1.6862;.3041,1.4895,.0024;1.5797,.508,.0709;2.9773,-1.1622,.5809;3.661,-.2753,-.1864;3.2911,-2.0978,1.0338;4.6889,-.2827,-.5355;1.7012,-.6652,.7267;2.7833,.7412,-.4933;.4498,2.2676,-.9219;-4.3732,-1.4243,-.513;3.1262,1.9436,-1.2342;2.5012,2.031,-2.131;2.9643,2.8257,-.6002;4.1818,1.8854,-1.5241;.6638,-1.2789,1.5426;.2369,-.5234,2.2143;-.136,-1.6848,.9105;1.1198,-2.0806,2.1353;.6045,2.764,1.9106; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 81 C1[X(C11H14BIN2)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/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 0 297.84657 AuxInfo=1/0/N:21,25,2,1,3,6,4,14,13,5,12,11,29,18,17/E:(1,2)(4,5)(6,7)(8,9)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:29nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHCHHHCHHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s2;s18;s21;s21;s21;s17;s25;s25;s25;s11;/rC:-3.3199,.0405,.6799;-3.4616,-.8336,-.3959;-2.428,-.9389,-1.3276;-1.2702,-.179,-1.1699;-1.095,.6972,-.0829;-2.1527,.7918,.8305;-4.1253,.1394,1.4123;-2.528,-1.6116,-2.1834;-.4745,-.2725,-1.9176;-2.058,1.4658,1.6862;.3041,1.4895,.0024;1.5797,.508,.0709;2.9773,-1.1622,.5809;3.661,-.2753,-.1864;3.2911,-2.0978,1.0338;4.6889,-.2827,-.5355;1.7012,-.6652,.7267;2.7833,.7412,-.4933;.4498,2.2676,-.9219;-4.3732,-1.4243,-.513;3.1262,1.9436,-1.2342;2.5013,2.031,-2.131;2.9643,2.8257,-.6002;4.1818,1.8854,-1.5241;.6638,-1.2789,1.5426;.2369,-.5234,2.2143;-.136,-1.6848,.9105;1.1198,-2.0806,2.1353;.6045,2.764,1.9106; 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 12 12 12 12 12 12 1 1 1 1 11 12 12 12 1 1 14 14 1 1 12 1 1 1 12 1 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 0 0 0 1 1 1 1 3 0 0 0 1 1 2 2 1 1 0 1 1 1 0 1 1 1 5 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "48_I_p.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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 14 14 17 18 21 21 21 25 25 25 2 6 7 3 20 4 8 5 9 6 11 10 12 19 29 17 18 14 15 17 16 18 25 21 22 23 24 26 27 28 1.3933 1.3963 1.093 1.3955 1.0926 1.3938 1.0932 1.4071 1.0959 1.4007 1.6101 1.0933 1.6109 1.217 2.3143 1.3496 1.3496 1.3575 1.0857 1.3772 1.0856 1.3775 1.4556 1.4534 1.0966 1.0982 1.0962 1.0974 1.0973 1.0963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 19 11 11 17 14 14 15 13 13 16 12 12 13 12 12 14 18 18 18 22 22 23 17 17 17 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 21 21 21 21 21 21 25 25 25 25 25 25 6 7 7 3 20 20 4 8 8 5 9 9 6 11 11 5 10 10 12 19 29 19 29 29 17 18 18 15 17 17 16 18 18 13 25 25 14 21 21 22 23 24 23 24 24 26 27 28 27 28 28 120.383 119.9485 119.6685 119.1791 120.4478 120.3717 119.9015 120.0906 120.0069 122.0304 118.6462 119.3233 116.856 117.0997 126.0427 121.6407 119.2377 119.1202 112.9887 112.2374 115.3035 109.0898 101.4006 104.9856 128.434 125.6744 105.8437 130.7885 106.8977 122.3136 130.8502 106.6906 122.4592 110.2253 125.0814 124.5849 110.3411 124.4998 125.0121 110.3852 109.5992 108.5433 108.9156 109.6768 109.71 109.2763 110.64 108.3502 108.8918 109.5373 110.1287 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 20 20 2 2 8 8 3 3 9 9 4 4 11 11 4 4 4 6 6 6 5 5 19 19 29 29 11 11 18 18 11 11 17 17 15 15 17 17 14 14 15 15 13 13 16 16 12 12 12 13 13 13 12 12 12 14 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 25 25 25 25 25 25 21 21 21 21 21 21 3 20 3 20 5 10 5 10 4 8 4 8 5 9 5 9 6 11 6 11 1 10 1 10 12 19 29 12 19 29 17 18 17 18 17 18 13 25 13 25 14 21 14 21 16 18 16 18 12 25 12 25 12 21 12 21 26 27 28 26 27 28 22 23 24 22 23 24 -0.6199 179.8014 179.4603 -0.1184 0.0651 -179.4995 179.9851 0.4205 0.3171 -179.3161 179.8961 0.263 0.5525 -179.5691 -179.814 0.0643 -1.0743 178.5037 179.0481 -1.3738 0.7629 -179.672 -178.7725 0.7926 -58.6993 65.1674 -174.6806 120.8351 -115.2982 4.8538 -38.2161 144.6643 -163.796 19.0843 85.7829 -91.3368 -177.2327 -0.883 0.3353 176.6851 177.2276 1.4525 -0.4274 -176.2025 -0.0333 -179.9944 179.8187 -0.1424 -0.1201 -176.4919 179.7473 3.3756 0.3601 176.1088 -179.605 -3.8563 -47.0961 72.7896 -166.3884 128.7427 -111.3715 9.4504 -63.0698 56.8919 176.6965 121.7683 -118.27 1.5346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00090 0.00128 0.00223 0.00715 0.00927 0.01118 0.01226 0.01327 0.01523 0.01796 0.01846 0.01947 0.02222 0.02525 0.02577 0.02706 0.02918 0.03070 0.03101 0.04082 0.04954 0.05191 0.05875 0.05905 0.06010 0.06072 0.08387 0.09399 0.10283 0.10636 0.10960 0.11499 0.11992 0.12180 0.12726 0.13296 0.13505 0.13576 0.15439 0.16241 0.17978 0.18072 0.18170 0.18417 0.18769 0.18862 0.19370 0.19528 0.20697 0.21873 0.22910 0.23567 0.26024 0.28012 0.28851 0.33878 0.34688 0.34958 0.35219 0.35279 0.35381 0.35529 0.35583 0.36120 0.36193 0.36298 0.36429 0.37301 0.38306 0.38382 0.38514 0.42263 0.42968 0.43856 0.45014 0.48418 0.48673 0.48948 0.52376 0.53310 0.59867 Angle between quadratic step and forces= 76.71 degrees. 1 2 0.00037033 0.00000010 0.00000009 0.00000000 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 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 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 2.63305 2.63862 2.06549 2.63717 2.06469 2.63390 2.06578 2.65902 2.07096 2.64694 3.04264 2.06609 3.04415 2.29972 4.37347 2.55034 2.55036 2.56532 2.05165 2.60258 2.05157 2.60309 2.75061 2.74655 2.07227 2.07533 2.07155 2.07371 2.07354 2.07180 2.10108 2.09350 2.08861 2.08007 2.10221 2.10088 2.09268 2.09598 2.09452 2.12983 2.07077 2.08258 2.03952 2.04378 2.19986 2.12303 2.08109 2.07904 1.97202 1.95891 2.01243 1.90398 1.76977 1.83234 2.24160 2.19343 1.84732 2.28269 1.86572 2.13478 2.28377 1.86210 2.13732 1.92379 2.18308 2.17442 1.92581 2.17293 2.18187 1.92659 1.91287 1.89444 1.90094 1.91422 1.91480 1.90723 1.93103 1.89107 1.90052 1.91179 1.92211 -0.01082 3.13813 3.13217 -0.00207 0.00114 -3.13286 3.14133 0.00734 0.00553 -3.12966 3.13978 0.00459 0.00964 -3.13407 -3.13835 0.00112 -0.01875 3.11548 3.12498 -0.02398 0.01331 -3.13587 -3.12017 0.01383 -1.02450 1.13739 -3.04875 2.10897 -2.01233 0.08472 -0.66700 2.52487 -2.85878 0.33308 1.49719 -1.59413 -3.09329 -0.01541 0.00585 3.08374 3.09320 0.02535 -0.00746 -3.07531 -0.00058 -3.14149 3.13843 -0.00248 -0.00210 -3.08036 3.13718 0.05891 0.00628 3.07368 -3.13470 -0.06730 -0.82198 1.27042 -2.90402 2.24698 -1.94380 0.16494 -1.10077 0.99295 3.08393 2.12526 -2.06420 0.02678 0.00000 -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 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00003 0.00004 0.00001 -0.00003 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00002 -0.00000 0.00003 -0.00006 -0.00002 -0.00001 0.00007 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00004 0.00004 0.00002 -0.00003 -0.00001 0.00007 -0.00000 -0.00004 -0.00001 0.00003 0.00002 0.00004 -0.00001 -0.00007 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00004 0.00004 0.00002 0.00002 0.00002 0.00002 -0.00005 0.00004 -0.00005 0.00004 0.00005 0.00003 -0.00005 -0.00006 0.00034 0.00033 0.00039 0.00043 0.00042 0.00049 -0.00004 -0.00013 -0.00006 -0.00015 -0.00012 -0.00021 -0.00002 -0.00009 0.00006 -0.00001 -0.00001 -0.00007 -0.00008 -0.00015 -0.00036 -0.00030 -0.00010 -0.00004 -0.00001 0.00005 0.00022 0.00028 0.00008 0.00014 0.00013 0.00019 0.00057 0.00064 0.00058 0.00050 0.00057 0.00051 -0.00086 -0.00079 -0.00087 -0.00094 -0.00087 -0.00094 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00003 0.00004 0.00001 -0.00003 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00002 -0.00000 0.00003 -0.00006 -0.00002 -0.00001 0.00007 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00004 0.00004 0.00002 -0.00003 -0.00001 0.00007 -0.00000 -0.00004 -0.00001 0.00003 0.00002 0.00004 -0.00001 -0.00007 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00004 0.00004 0.00002 0.00002 0.00002 0.00002 -0.00005 0.00004 -0.00005 0.00004 0.00005 0.00003 -0.00005 -0.00006 0.00034 0.00033 0.00039 0.00043 0.00042 0.00049 -0.00004 -0.00013 -0.00006 -0.00015 -0.00012 -0.00021 -0.00002 -0.00009 0.00006 -0.00001 -0.00001 -0.00007 -0.00008 -0.00015 -0.00036 -0.00030 -0.00010 -0.00004 -0.00001 0.00005 0.00022 0.00028 0.00008 0.00014 0.00013 0.00019 0.00057 0.00064 0.00058 0.00050 0.00057 0.00051 -0.00086 -0.00079 -0.00087 -0.00094 -0.00087 -0.00094 2.63304 2.63862 2.06549 2.63717 2.06469 2.63389 2.06578 2.65902 2.07097 2.64693 3.04263 2.06609 3.04418 2.29975 4.37351 2.55035 2.55034 2.56534 2.05165 2.60256 2.05157 2.60309 2.75060 2.74658 2.07228 2.07532 2.07156 2.07370 2.07355 2.07181 2.10109 2.09350 2.08859 2.08006 2.10222 2.10089 2.09267 2.09598 2.09451 2.12985 2.07075 2.08258 2.03950 2.04377 2.19989 2.12304 2.08107 2.07906 1.97202 1.95894 2.01236 1.90395 1.76976 1.83241 2.24158 2.19343 1.84734 2.28267 1.86573 2.13479 2.28378 1.86209 2.13731 1.92377 2.18310 2.17441 1.92582 2.17289 2.18192 1.92660 1.91284 1.89443 1.90100 1.91422 1.91476 1.90722 1.93107 1.89108 1.90056 1.91178 1.92204 -0.01084 3.13809 3.13215 -0.00210 0.00113 -3.13285 3.14132 0.00734 0.00555 -3.12964 3.13982 0.00463 0.00966 -3.13405 -3.13833 0.00114 -0.01880 3.11551 3.12493 -0.02394 0.01336 -3.13584 -3.12022 0.01377 -1.02416 1.13771 -3.04836 2.10940 -2.01191 0.08520 -0.66703 2.52474 -2.85884 0.33293 1.49708 -1.59434 -3.09332 -0.01550 0.00591 3.08373 3.09320 0.02528 -0.00754 -3.07546 -0.00094 3.14139 3.13833 -0.00252 -0.00211 -3.08031 3.13741 0.05920 0.00636 3.07382 -3.13457 -0.06711 -0.82141 1.27106 -2.90344 2.24749 -1.94323 0.16545 -1.10164 0.99216 3.08307 2.12432 -2.06507 0.02584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001743 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.263195e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 14 14 17 18 21 21 21 25 25 25 2 6 7 3 20 4 8 5 9 6 11 10 12 19 29 17 18 14 15 17 16 18 25 21 22 23 24 26 27 28 1.3933 1.3963 1.093 1.3955 1.0926 1.3938 1.0932 1.4071 1.0959 1.4007 1.6101 1.0933 1.6109 1.217 2.3143 1.3496 1.3496 1.3575 1.0857 1.3772 1.0856 1.3775 1.4556 1.4534 1.0966 1.0982 1.0962 1.0974 1.0973 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 19 11 11 17 14 14 15 13 13 16 12 12 13 12 12 14 18 18 18 22 22 23 17 17 17 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 21 21 21 21 21 21 25 25 25 25 25 25 6 7 7 3 20 20 4 8 8 5 9 9 6 11 11 5 10 10 12 19 29 19 29 29 17 18 18 15 17 17 16 18 18 13 25 25 14 21 21 22 23 24 23 24 24 26 27 28 27 28 28 120.383 119.9485 119.6685 119.1791 120.4478 120.3717 119.9015 120.0906 120.0069 122.0304 118.6462 119.3233 116.856 117.0997 126.0427 121.6407 119.2377 119.1202 112.9887 112.2374 115.3035 109.0898 101.4006 104.9856 128.434 125.6744 105.8437 130.7885 106.8977 122.3136 130.8502 106.6906 122.4592 110.2253 125.0814 124.5849 110.3411 124.4998 125.0121 110.3852 109.5992 108.5433 108.9156 109.6768 109.71 109.2763 110.64 108.3502 108.8918 109.5373 110.1287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 6 6 7 7 2 2 7 7 1 1 20 20 2 2 8 8 3 3 9 9 4 4 11 11 4 4 4 6 6 6 5 5 19 19 29 29 11 11 18 18 11 11 17 17 15 15 17 17 14 14 15 15 13 13 16 16 12 12 12 13 13 13 12 12 12 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 25 25 25 25 25 25 21 21 21 21 21 3 20 3 20 5 10 5 10 4 8 4 8 5 9 5 9 6 11 6 11 1 10 1 10 12 19 29 12 19 29 17 18 17 18 17 18 13 25 13 25 14 21 14 21 16 18 16 18 12 25 12 25 12 21 12 21 26 27 28 26 27 28 22 23 24 22 23 -0.6199 179.8014 179.4603 -0.1184 0.0651 -179.4995 179.9851 0.4205 0.3171 -179.3161 179.8961 0.263 0.5525 -179.5691 -179.814 0.0643 -1.0743 178.5037 179.0481 -1.3738 0.7629 -179.672 -178.7725 0.7926 -58.6993 65.1674 -174.6806 120.8351 -115.2982 4.8538 -38.2161 144.6643 -163.796 19.0843 85.7829 -91.3368 -177.2327 -0.883 0.3353 176.6851 177.2276 1.4525 -0.4274 -176.2025 -0.0333 180.0056 179.8187 -0.1424 -0.1201 -176.4919 179.7473 3.3756 0.3601 176.1088 -179.605 -3.8563 -47.0961 72.7896 -166.3884 128.7427 -111.3715 9.4504 -63.0698 56.8919 176.6965 121.7683 -118.27 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 292 A 292 515 308 62 62 1148.0507044381 29 29 29 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 -0.0247218144 0.000000 1.393348 0.000000 2.405187 1.395529 0.000000 2.769687 2.414428 1.393798 0.000000 2.442047 2.835834 2.450081 1.407091 0.000000 1.396299 2.420554 2.780009 2.392192 1.400699 0.000000 1.093012 2.157931 3.398596 3.862643 3.424802 2.157586 0.000000 3.399328 2.161535 1.093166 2.159086 3.434576 3.873116 4.306568 0.000000 3.865417 3.398960 2.146674 1.095903 2.165939 3.391291 4.958388 2.465916 0.000000 2.153210 3.404676 3.873245 3.388634 2.155885 1.093327 2.471350 4.966382 4.303039 0.000000 3.961355 4.442461 3.889725 2.576126 1.610098 2.684831 4.840435 4.734462 2.719716 2.900964 0.000000 4.959433 5.237588 4.484534 3.183355 2.685766 3.819428 5.872117 5.142778 2.963647 4.093837 1.610896 0.000000 6.411867 6.520879 5.736728 4.698294 4.525679 5.495210 7.268591 6.176752 4.353114 5.786447 3.809487 2.236795 0.000000 7.041524 7.147449 6.230407 5.029228 4.855428 5.997564 7.959453 6.639049 4.483208 6.264552 3.797124 2.238606 1.357507 0.000000 6.957198 7.017138 6.294977 5.416930 5.319388 6.166428 7.755650 6.666934 5.120724 6.460433 4.780547 3.262816 1.085685 2.224218 0.000000 8.106996 8.170273 7.190844 5.993718 5.883739 7.058870 9.036686 7.520987 5.345212 7.315358 4.759865 3.264999 2.224720 1.085643 2.776853 0.000000 5.070728 5.286127 4.620133 3.558524 3.214084 4.121413 5.921603 5.220241 3.446817 4.426477 2.668179 1.349582 1.377224 2.196910 2.161948 3.265851 0.000000 6.254380 6.441126 5.538629 4.211395 3.900206 5.110679 7.191798 6.049974 3.697244 5.358552 2.636687 1.349595 2.194185 1.377498 3.263304 2.163645 2.153441 0.000000 4.662282 5.019242 4.327539 3.000958 2.357218 3.467257 5.559574 5.050432 2.880544 3.706003 1.216959 2.314793 4.517771 4.161515 5.563568 4.962168 3.589596 2.821143 0.000000 2.162888 1.092588 2.164045 3.407439 3.928418 3.412754 2.492680 2.496036 4.301084 4.306838 5.534697 6.285845 7.436091 8.122457 7.847702 9.133741 6.245919 7.476991 6.087597 0.000000 6.988443 7.198220 6.258323 4.882459 4.549435 5.784111 7.927323 6.746176 4.282921 5.969341 3.114386 2.481095 3.600430 2.511431 4.637198 2.808373 3.561148 1.453412 2.713917 8.252522 0.000000 6.763847 6.838975 5.810579 4.475703 4.348176 5.653768 7.748776 6.210036 3.769166 5.973069 3.109974 2.831445 4.216367 3.231887 5.261752 3.561561 4.009507 2.103635 2.392951 7.862259 1.096599 0.000000 6.991965 7.397547 6.616475 5.223402 4.612570 5.689190 7.843967 7.236127 4.812438 5.683374 3.037291 2.781881 4.159124 3.205022 5.197739 3.555346 3.942364 2.095070 2.595693 8.479913 1.098218 1.785896 0.000000 8.033500 8.190645 7.190573 5.840536 5.597593 6.845816 8.982068 7.595078 5.147092 7.029731 4.186053 3.348427 3.894841 2.594057 4.816805 2.436254 4.210104 2.080260 3.799483 9.228450 1.096219 1.792697 1.794386 0.000000 4.284270 4.579817 4.232378 3.508265 3.104903 3.567506 4.996342 4.917485 3.779138 3.868071 3.188343 2.489589 2.508218 3.602783 2.798601 4.638194 1.455558 3.566266 4.324025 5.442201 4.915178 5.275164 5.170252 5.638621 0.000000 3.914466 4.537374 4.451886 3.720568 2.922447 3.058484 4.484484 5.307423 4.200201 3.082554 2.991441 2.731525 3.253673 4.189214 3.633258 5.238346 2.092232 3.926171 4.203649 5.431593 5.130935 5.525767 5.155231 5.944768 1.097358 0.000000 3.628695 3.672986 3.289195 2.807461 2.753235 3.194826 4.415209 3.911429 3.179191 3.771226 3.330798 2.908085 3.174024 4.196024 3.454026 5.228399 2.109176 4.047000 4.395681 4.477490 5.329808 5.478375 5.677859 6.108725 1.097272 1.785478 0.000000 5.131161 5.380657 5.087489 4.500311 4.188304 4.545585 5.741290 5.672573 4.715651 4.783026 4.237934 3.342786 2.590336 3.886757 2.434725 4.806645 2.079765 4.199894 5.357429 6.133296 5.619015 6.083981 5.912382 6.204500 1.096350 1.791885 1.798321 0.000000 4.932843 5.898737 5.778680 4.654585 3.336757 3.557801 5.432024 6.761623 5.003961 2.970634 2.314341 3.070023 4.776393 4.793417 5.623469 5.652341 3.789995 3.823392 2.879880 6.942111 4.113620 4.524386 3.446285 5.036494 4.060035 3.321775 4.619568 4.877112 0.000000 C11H14BIN2 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 0 297.84657 AuxInfo=1/0/N:21,25,2,1,3,6,4,14,13,5,12,11,29,18,17/E:(1,2)(4,5)(6,7)(8,9)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:29nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHCHHHCHHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s2;s18;s21;s21;s21;s17;s25;s25;s25;s11;/rC:-3.758,-.7211,-.2889;-4.3682,.4496,.1567;-3.5985,1.4105,.8137;-2.2357,1.1938,1.0099;-1.592,.0286,.5537;-2.3906,-.9239,-.0919;-4.3507,-1.486,-.7971;-4.0641,2.3294,1.1795;-1.6522,1.9588,1.5346;-1.9295,-1.8457,-.4566;-.0067,-.0824,.8118;.8259,1.1224,.1409;1.5919,2.6716,-1.2792;2.4209,2.6548,-.2044;1.6149,3.2722,-2.1833;3.3106,3.2369,.0153;.618,1.7254,-1.0484;1.9304,1.6998,.6587;.264,-.1417,1.9969;-5.4375,.6108,.0003;2.5632,1.2972,1.9037;1.8807,1.4548,2.7475;2.8286,.2326,1.8546;3.4692,1.898,2.0445;-.4312,1.3722,-1.9934;-.4493,.2828,-2.124;-1.4107,1.7022,-1.625;-.2075,1.8529,-2.953;1.0219,-1.9294,-.13; 0.4657193 0.3551001 0.2424711 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= 308 308 308 308 308 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -859.209117913856 -859.209117914 1 6.685362001173e+02 -4.226690406322e+03 1.550919105667e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572666568 LenY= 1572571263 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. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8692 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= 87 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= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.58D-14 1.11D-09 XBig12= 9.19D+01 3.80D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.58D-14 1.11D-09 XBig12= 8.37D+00 4.84D-01. 87 vectors produced by pass 2 Test12= 1.58D-14 1.11D-09 XBig12= 2.00D-01 9.76D-02. 87 vectors produced by pass 3 Test12= 1.58D-14 1.11D-09 XBig12= 2.95D-03 5.28D-03. 87 vectors produced by pass 4 Test12= 1.58D-14 1.11D-09 XBig12= 2.61D-05 4.76D-04. 87 vectors produced by pass 5 Test12= 1.58D-14 1.11D-09 XBig12= 1.82D-07 5.17D-05. 83 vectors produced by pass 6 Test12= 1.58D-14 1.11D-09 XBig12= 9.47D-10 3.65D-06. 29 vectors produced by pass 7 Test12= 1.58D-14 1.11D-09 XBig12= 4.52D-12 2.11D-07. 3 vectors produced by pass 8 Test12= 1.58D-14 1.11D-09 XBig12= 1.94D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 637 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.265 2.831 171.955 12.452 9.761 129.887 201.036 -1.185 201.088 16.116 17.210 161.321 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT3304.900S Tue Oct 1 19:38:57 2024 -14.54275 -14.54176 -10.38242 -10.36789 -10.36712 -10.36190 -10.35492 -10.28822 -10.28627 -10.28505 -10.28453 -10.27753 -10.26952 -6.89878 -6.83360 -4.91680 -4.90836 -4.90804 -1.95102 -1.94852 -1.94822 -1.94102 -1.94101 -1.17478 -1.05685 -0.92947 -0.90786 -0.86882 -0.81947 -0.81739 -0.80882 -0.74213 -0.73935 -0.70408 -0.67382 -0.66880 -0.65527 -0.60868 -0.59720 -0.58295 -0.56401 -0.56173 -0.55757 -0.55602 -0.51772 -0.51362 -0.51024 -0.50541 -0.49602 -0.48533 -0.46451 -0.44786 -0.41636 -0.40428 -0.39798 -0.37735 -0.37385 -0.32609 -0.31516 -0.30293 -0.29098 -0.28694 0.04037 0.07295 0.07398 0.07947 0.12222 0.13589 0.14341 0.15286 0.16407 0.17549 0.18197 0.18847 0.19423 0.19885 0.20783 0.21581 0.21927 0.22942 0.23731 0.24591 0.25519 0.26419 0.28439 0.29612 0.30543 0.31280 0.32418 0.36687 0.37598 0.38503 0.38777 0.40073 0.41253 0.42471 0.42970 0.44189 0.44612 0.46429 0.47625 0.47710 0.49495 0.49888 0.50935 0.51680 0.52000 0.52204 0.53726 0.54045 0.54790 0.55292 0.56342 0.57510 0.57945 0.58581 0.59720 0.60179 0.60961 0.62168 0.63145 0.64256 0.66600 0.67009 0.67352 0.67838 0.68381 0.69319 0.70535 0.71869 0.72220 0.73525 0.74124 0.74584 0.75343 0.75608 0.76319 0.76977 0.77365 0.77989 0.79162 0.79740 0.80947 0.81620 0.82063 0.83441 0.83487 0.84139 0.84978 0.86570 0.87508 0.88975 0.89344 0.91690 0.93525 0.95970 0.97370 0.98524 0.99323 1.02723 1.03830 1.05717 1.06863 1.09876 1.12950 1.16247 1.17028 1.18018 1.20270 1.23266 1.25305 1.26103 1.27767 1.29281 1.30827 1.31450 1.32668 1.35310 1.36571 1.37958 1.38996 1.39880 1.40532 1.42201 1.45492 1.52919 1.55521 1.58041 1.59956 1.60448 1.61453 1.62402 1.63959 1.66071 1.67286 1.71057 1.71915 1.73257 1.73725 1.77519 1.78370 1.79420 1.80294 1.82229 1.84662 1.85142 1.85544 1.86125 1.86394 1.86425 1.87285 1.87712 1.88697 1.90743 1.91755 1.93089 1.93671 1.95074 1.97404 1.98971 1.99536 2.03644 2.04707 2.05472 2.07868 2.08788 2.09409 2.09654 2.12388 2.12767 2.13410 2.15486 2.16759 2.17730 2.19459 2.21150 2.22385 2.25810 2.28915 2.31116 2.32702 2.36305 2.38192 2.38626 2.39587 2.41406 2.41958 2.43006 2.44622 2.46747 2.47382 2.48360 2.49195 2.53588 2.54571 2.58281 2.63859 2.64420 2.69347 2.71511 2.72885 2.73138 2.75053 2.76987 2.78602 2.82130 2.82628 2.83103 2.83881 2.86045 2.86820 2.92626 2.95411 2.96919 2.98661 2.99101 3.00181 3.02032 3.04000 3.10006 3.15321 3.20677 3.22127 3.32816 3.42277 3.44505 3.57279 3.71667 18.91617 19.01079 19.17687 56.76954 1-A. Mulliken charges: 1 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 C C C C C C H H H H B C C C H H N N H H C H H H C H H H I -0.011907 -0.032748 -0.008863 -0.087860 0.051409 -0.061444 0.012359 0.008413 0.002026 0.016718 -0.164902 0.250057 0.053430 0.051249 0.064446 0.063750 -0.266401 -0.269544 -0.064419 0.012134 0.088141 0.086513 0.098775 0.053617 0.110197 0.090559 0.087428 0.053496 -0.286629 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 14 17 18 21 25 29 C C C C C C B C C C N N C C I 0.000452 -0.020614 -0.000450 -0.085834 0.051409 -0.044727 -0.229321 0.250057 0.117876 0.114999 -0.266401 -0.269544 0.327046 0.341679 -0.286629 -0.00000 1.18237204e+00 2.82634710e+00 -6.35447983e-01 1.94264525e+02 2.83112167e+00 1.71954715e+02 1.24521361e+01 9.76090497e+00 1.29887002e+02 -6.9188 -3.6790 -0.0005 -0.0004 0.0004 3.4604 29.9919 45.4482 58.1362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.9221 45.4406 58.1280 78.4659 98.4533 128.4100 135.2865 148.2991 197.6655 222.6891 250.7229 282.5357 294.6154 340.8237 416.5284 465.8223 483.3048 550.3562 597.7890 620.7082 639.8078 640.8978 702.6204 726.6836 731.5810 759.0390 768.0508 794.2207 825.4155 869.5496 884.9676 943.1815 952.4812 1017.4309 1019.2103 1036.3205 1047.2165 1064.3632 1073.1731 1096.3764 1102.6222 1107.4441 1144.4426 1147.9021 1151.3976 1174.4811 1195.4295 1205.6892 1242.3103 1263.2790 1321.0723 1362.9432 1412.4881 1428.0196 1448.6590 1457.2965 1463.6348 1464.5959 1474.3341 1475.9284 1496.9851 1533.8372 1546.2513 1562.2136 1648.3891 1658.0889 1688.5075 2540.6395 3081.1530 3081.4165 3162.9055 3189.6871 3191.3407 3193.1169 3199.6569 3201.6488 3204.3252 3207.6837 3219.4076 3298.7980 3318.9857 3.8708 4.1042 4.8253 6.0088 6.2835 1.1260 1.2199 1.8383 6.3286 4.2387 4.3639 5.0998 3.4134 2.7926 2.8293 3.6228 3.0287 4.7038 4.8889 4.1480 6.2451 3.2526 3.7940 1.4635 1.5257 3.2781 2.8168 3.0949 3.9113 1.3978 1.2552 1.2421 1.4116 1.6968 3.2551 1.3497 2.0832 2.2033 1.7750 1.3006 1.1681 1.5009 2.0983 1.3345 1.3570 1.0946 3.0600 1.1264 3.4310 1.5027 1.7773 2.8872 3.4091 6.2233 1.2843 1.1767 1.0948 1.0557 1.4086 1.9009 1.1766 2.3949 3.5445 4.6522 5.1515 5.8813 6.1722 1.0901 1.0340 1.0339 1.0890 1.1077 1.0866 1.1080 1.0916 1.1081 1.1081 1.0956 1.1006 1.0927 1.1129 0.0020 0.0050 0.0096 0.0218 0.0359 0.0109 0.0132 0.0238 0.1457 0.1238 0.1616 0.2399 0.1746 0.1911 0.2892 0.4632 0.4168 0.8394 1.0293 0.9416 1.5062 0.7871 1.1035 0.4553 0.4811 1.1128 0.9790 1.1502 1.5701 0.6227 0.5792 0.6510 0.7545 1.0349 1.9922 0.8540 1.3460 1.4706 1.2044 0.9211 0.8368 1.0845 1.6192 1.0360 1.0599 0.8896 2.5764 0.9647 3.1198 1.4129 1.8275 3.1600 4.0073 7.4772 1.5880 1.4724 1.3818 1.3342 1.8040 2.4398 1.5535 3.3197 4.9930 6.6894 8.2471 9.5266 10.3680 4.1456 5.7839 5.7838 6.4185 6.6401 6.5200 6.6562 6.5847 6.6925 6.7035 6.6415 6.7212 7.0061 7.2227 0.5324 0.7466 1.2537 1.9634 0.4480 0.6830 1.1570 3.3601 1.9563 2.3507 2.5427 2.0227 0.7244 1.8815 0.0136 5.0874 0.5110 38.7660 0.8291 4.2629 0.8715 0.2849 10.0124 43.3475 36.2808 7.8964 22.0689 1.9480 7.9374 0.0562 0.0703 96.8133 3.4245 0.0870 0.8508 2.1597 15.7283 4.3565 0.3547 5.7348 17.0562 8.1659 21.6816 0.9625 1.7844 0.0704 26.1816 2.7603 35.8172 16.3575 6.3743 1.2176 0.2527 1.2679 4.4822 5.4846 12.5693 0.8102 16.8477 18.8747 5.8147 5.5649 32.9697 65.3804 10.2085 1.0034 3.2235 109.3299 32.6873 7.9526 14.3096 0.2921 0.2120 0.3709 7.4422 2.9038 4.5410 20.5799 24.1424 5.0698 2.5090 -0.04 -0.08 0.21 0.00 -0.00 0.06 0.05 0.09 -0.12 0.05 0.09 -0.15 0.01 0.01 0.01 -0.03 -0.08 0.18 -0.07 -0.15 0.35 0.08 0.15 -0.25 0.08 0.16 -0.29 -0.07 -0.14 0.30 0.01 -0.02 0.00 0.01 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-858.956881 -858.955937 -859.015702 158.281 53.962 125.787 0.000 0.000 0.000 0.889 2.981 43.110 0.889 2.981 33.349 156.504 48.001 49.328 1 0.594 1.984 5.835 2 0.595 1.979 5.007 3 0.596 1.974 4.520 4 0.600 1.964 3.929 5 0.604 1.950 3.485 6 0.611 1.925 2.970 7 0.613 1.918 2.869 8 0.618 1.905 2.694 9 0.637 1.843 2.155 10 0.648 1.807 1.937 11 0.663 1.762 1.725 12 0.682 1.706 1.518 13 0.689 1.684 1.447 14 0.720 1.594 1.208 15 0.780 1.434 0.904 16 0.823 1.326 0.749 17 0.839 1.287 0.701 18 0.906 1.139 0.543 19 0.956 1.036 0.453 20 0.981 0.988 0.415 0.108385e-88 -88.965032 -204.849556 0.217337e+21 20.337134 46.827982 0.231470e+06 5.364495 12.352206 0.100000e+01 0.000000 0.000000 0.216640e+09 8.335739 19.193748 0.433412e+07 6.636901 15.282028 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0053 7.1839 -1.6151 7.9529 -101.7746 -104.7979 -104.3467 11.7017 6.9639 -0.8844 1.8651 -1.1582 -0.7070 11.7017 6.9639 -0.8844 82.5427 -54.1524 -24.4760 38.1428 3.5911 3.8762 39.1366 -6.5340 -16.2658 -2.8070 -3008.3969 -1809.7096 -691.4482 -4.7175 84.0605 -10.4106 -12.2027 30.3111 -13.2557 -749.2230 -662.0276 -385.7629 47.6538 -11.8747 -5.4482 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -859.2091179 4.425E-9 5.343E-6 0.2376301 0.2522371 -858.9568809 -858.9559367 -859.0157021 6.5932907,-2.7120451,-3.8812457,-1.9250041,-7.1685039,-4.0447068 C01 [X(C11H14B1I1N2)] 2.2189753 -2.0753961 -0.7476066 0.0542397 0.017565 -0.1014371 0.0014558 -0.0632598 0.0521047 -0.1150749 0.0407892 0.0207406 -0.0252972 0.0825823 -0.0029319 0.0551024 -0.0847546 0.0169295 -0.0012214 0.0206963 -0.1138891 -0.0369943 0.0221625 -0.0135848 0.0568558 -0.050441 0.0942942 -0.0139805 0.0987435 0.0293844 -0.1442025 -0.060818 -0.1741682 -0.024252 -0.1272674 0.0134028 -0.1154691 0.0409364 0.0135941 -0.0773151 0.0864821 0.0570324 0.0207767 -0.1918542 -0.0734752 -0.0729579 -0.1415084 -0.2648462 -0.2108343 -0.0419641 -0.0212153 -0.0213517 -0.0458579 0.0609184 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-0.025943 0.0870062 -0.0595301 0.0190113 -0.0032808 0.0793301 0.0035477 0.0664376 0.0491092 -0.407424 -0.0036144 -0.0302604 0.0472669 -0.5709441 -0.1916735 0.0074919 -0.3072322 -0.5466531 190.5997778|15.6722013|157.9639428|-13.0050371|20.1900902|147.5425221 0.000002737 0.000000083 0.000000740 -0.000003312 -0.000002087 0.000001146 0.000002731 -0.000002802 -0.000000953 -0.000004777 -0.000000679 0.000002540 0.000002833 0.000004161 0.000010240 -0.000001245 -0.000001160 -0.000005591 0.000000501 0.000000142 0.000001183 0.000000650 -0.000001800 0.000001446 0.000001196 -0.000000712 -0.000002044 -0.000001889 0.000000553 0.000000504 -0.000006134 -0.000002482 -0.000001989 0.000023458 0.000008377 0.000000821 -0.000009844 0.000004120 0.000014770 0.000005541 0.000008273 -0.000001165 -0.000000917 -0.000002977 -0.000008566 0.000001037 0.000004992 0.000002979 -0.000005479 -0.000008038 0.000000316 -0.000005795 -0.000014918 -0.000005359 0.000001868 0.000001684 -0.000008277 0.000001361 -0.000002798 0.000002312 -0.000009865 0.000008242 -0.000010255 0.000001195 -0.000002352 -0.000002797 -0.000000105 -0.000001723 0.000000148 0.000000626 0.000002430 -0.000000521 0.000002707 0.000011435 -0.000000488 0.000002641 0.000001193 0.000000718 0.000001883 -0.000007038 0.000002891 -0.000001055 -0.000004014 0.000001824 -0.000002548 -0.000000106 0.000003428 297.84657 AuxInfo=1/0/N:21,25,2,1,3,6,4,14,13,5,12,11,29,18,17/E:(1,2)(4,5)(6,7)(8,9)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:29nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHCHHHCHHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s2;s18;s21;s21;s21;s17;s25;s25;s25;s11;/rC:-3.3199,.0405,.6799;-3.4616,-.8336,-.3959;-2.428,-.9389,-1.3276;-1.2702,-.179,-1.1699;-1.095,.6972,-.0829;-2.1527,.7918,.8305;-4.1253,.1394,1.4123;-2.528,-1.6116,-2.1834;-.4745,-.2725,-1.9176;-2.058,1.4658,1.6862;.3041,1.4895,.0024;1.5797,.508,.0709;2.9773,-1.1622,.5809;3.661,-.2753,-.1864;3.2911,-2.0978,1.0338;4.6889,-.2827,-.5355;1.7012,-.6652,.7267;2.7833,.7412,-.4933;.4498,2.2676,-.9219;-4.3732,-1.4243,-.513;3.1262,1.9436,-1.2342;2.5012,2.031,-2.131;2.9643,2.8257,-.6002;4.1818,1.8854,-1.5241;.6638,-1.2789,1.5426;.2369,-.5234,2.2143;-.136,-1.6848,.9105;1.1198,-2.0806,2.1353;.6045,2.764,1.9106; Gaussian 16 1-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 81 C1[X(C11H14BIN2)] RwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.84657 AuxInfo=1/0/N:21,25,2,1,3,6,4,14,13,5,12,11,29,18,17/E:(1,2)(4,5)(6,7)(8,9)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:29nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHCHHHCHHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s2;s18;s21;s21;s21;s17;s25;s25;s25;s11;/rC:-3.3199,.0405,.6799;-3.4616,-.8336,-.3959;-2.428,-.9389,-1.3276;-1.2702,-.179,-1.1699;-1.095,.6972,-.0829;-2.1527,.7918,.8305;-4.1253,.1394,1.4123;-2.528,-1.6116,-2.1834;-.4745,-.2725,-1.9176;-2.058,1.4658,1.6862;.3041,1.4895,.0024;1.5797,.508,.0709;2.9773,-1.1622,.5809;3.661,-.2753,-.1864;3.2911,-2.0978,1.0338;4.6889,-.2827,-.5355;1.7012,-.6652,.7267;2.7833,.7412,-.4933;.4498,2.2676,-.9219;-4.3732,-1.4243,-.513;3.1262,1.9436,-1.2342;2.5013,2.031,-2.131;2.9643,2.8257,-.6002;4.1818,1.8854,-1.5241;.6638,-1.2789,1.5426;.2369,-.5234,2.2143;-.136,-1.6848,.9105;1.1198,-2.0806,2.1353;.6045,2.764,1.9106; chk=48_I_p.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 12 12 12 12 12 12 1 1 1 1 11 12 12 12 1 1 14 14 1 1 12 1 1 1 12 1 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 0 0 0 1 1 1 1 3 0 0 0 1 1 2 2 1 1 0 1 1 1 0 1 1 1 5 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "48_I_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 773 A 680 A 680 1061 773 62 62 1148.0507044381 29 29 29 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 -0.0247218144 0.000000 1.393348 0.000000 2.405187 1.395529 0.000000 2.769687 2.414428 1.393798 0.000000 2.442047 2.835834 2.450081 1.407091 0.000000 1.396299 2.420554 2.780009 2.392192 1.400699 0.000000 1.093012 2.157931 3.398596 3.862643 3.424802 2.157586 0.000000 3.399328 2.161535 1.093166 2.159086 3.434576 3.873116 4.306568 0.000000 3.865417 3.398960 2.146674 1.095903 2.165939 3.391291 4.958388 2.465916 0.000000 2.153210 3.404676 3.873245 3.388634 2.155885 1.093327 2.471350 4.966382 4.303039 0.000000 3.961355 4.442461 3.889725 2.576126 1.610098 2.684831 4.840435 4.734462 2.719716 2.900964 0.000000 4.959433 5.237588 4.484534 3.183355 2.685766 3.819428 5.872117 5.142778 2.963647 4.093837 1.610896 0.000000 6.411867 6.520879 5.736728 4.698294 4.525679 5.495210 7.268591 6.176752 4.353114 5.786447 3.809487 2.236795 0.000000 7.041524 7.147449 6.230407 5.029228 4.855428 5.997564 7.959453 6.639049 4.483208 6.264552 3.797124 2.238606 1.357507 0.000000 6.957198 7.017138 6.294977 5.416930 5.319388 6.166428 7.755650 6.666934 5.120724 6.460433 4.780547 3.262816 1.085685 2.224218 0.000000 8.106996 8.170273 7.190844 5.993718 5.883739 7.058870 9.036686 7.520987 5.345212 7.315358 4.759865 3.264999 2.224720 1.085643 2.776853 0.000000 5.070728 5.286127 4.620133 3.558524 3.214084 4.121413 5.921603 5.220241 3.446817 4.426477 2.668179 1.349582 1.377224 2.196910 2.161948 3.265851 0.000000 6.254380 6.441126 5.538629 4.211395 3.900206 5.110679 7.191798 6.049974 3.697244 5.358552 2.636687 1.349595 2.194185 1.377498 3.263304 2.163645 2.153441 0.000000 4.662282 5.019242 4.327539 3.000958 2.357218 3.467257 5.559574 5.050432 2.880544 3.706003 1.216959 2.314793 4.517771 4.161515 5.563568 4.962168 3.589596 2.821143 0.000000 2.162888 1.092588 2.164045 3.407439 3.928418 3.412754 2.492680 2.496036 4.301084 4.306838 5.534697 6.285845 7.436091 8.122457 7.847702 9.133741 6.245919 7.476991 6.087597 0.000000 6.988443 7.198220 6.258323 4.882459 4.549435 5.784111 7.927323 6.746176 4.282921 5.969341 3.114386 2.481095 3.600430 2.511431 4.637198 2.808373 3.561148 1.453412 2.713917 8.252522 0.000000 6.763847 6.838975 5.810579 4.475703 4.348176 5.653768 7.748776 6.210036 3.769166 5.973069 3.109974 2.831445 4.216367 3.231887 5.261752 3.561561 4.009507 2.103635 2.392951 7.862259 1.096599 0.000000 6.991965 7.397547 6.616475 5.223402 4.612570 5.689190 7.843967 7.236127 4.812438 5.683374 3.037291 2.781881 4.159124 3.205022 5.197739 3.555346 3.942364 2.095070 2.595693 8.479913 1.098218 1.785896 0.000000 8.033500 8.190645 7.190573 5.840536 5.597593 6.845816 8.982068 7.595078 5.147092 7.029731 4.186053 3.348427 3.894841 2.594057 4.816805 2.436254 4.210104 2.080260 3.799483 9.228450 1.096219 1.792697 1.794386 0.000000 4.284270 4.579817 4.232378 3.508265 3.104903 3.567506 4.996342 4.917485 3.779138 3.868071 3.188343 2.489589 2.508218 3.602783 2.798601 4.638194 1.455558 3.566266 4.324025 5.442201 4.915178 5.275164 5.170252 5.638621 0.000000 3.914466 4.537374 4.451886 3.720568 2.922447 3.058484 4.484484 5.307423 4.200201 3.082554 2.991441 2.731525 3.253673 4.189214 3.633258 5.238346 2.092232 3.926171 4.203649 5.431593 5.130935 5.525767 5.155231 5.944768 1.097358 0.000000 3.628695 3.672986 3.289195 2.807461 2.753235 3.194826 4.415209 3.911429 3.179191 3.771226 3.330798 2.908085 3.174024 4.196024 3.454026 5.228399 2.109176 4.047000 4.395681 4.477490 5.329808 5.478375 5.677859 6.108725 1.097272 1.785478 0.000000 5.131161 5.380657 5.087489 4.500311 4.188304 4.545585 5.741290 5.672573 4.715651 4.783026 4.237934 3.342786 2.590336 3.886757 2.434725 4.806645 2.079765 4.199894 5.357429 6.133296 5.619015 6.083981 5.912382 6.204500 1.096350 1.791885 1.798321 0.000000 4.932843 5.898737 5.778680 4.654585 3.336757 3.557801 5.432024 6.761623 5.003961 2.970634 2.314341 3.070023 4.776393 4.793417 5.623469 5.652341 3.789995 3.823392 2.879880 6.942111 4.113620 4.524386 3.446285 5.036494 4.060035 3.321775 4.619568 4.877112 0.000000 C11H14BIN2 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 0 297.84657 AuxInfo=1/0/N:21,25,2,1,3,6,4,14,13,5,12,11,29,18,17/E:(1,2)(4,5)(6,7)(8,9)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:29nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHCHHHCHHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s2;s18;s21;s21;s21;s17;s25;s25;s25;s11;/rC:-3.758,-.7211,-.2889;-4.3682,.4496,.1567;-3.5985,1.4105,.8137;-2.2357,1.1938,1.0099;-1.592,.0286,.5537;-2.3906,-.9239,-.0919;-4.3507,-1.486,-.7971;-4.0641,2.3294,1.1795;-1.6522,1.9588,1.5346;-1.9295,-1.8457,-.4566;-.0067,-.0824,.8118;.8259,1.1224,.1409;1.5919,2.6716,-1.2792;2.4209,2.6548,-.2044;1.6149,3.2722,-2.1833;3.3106,3.2369,.0153;.618,1.7254,-1.0484;1.9304,1.6998,.6587;.264,-.1417,1.9969;-5.4375,.6108,.0003;2.5632,1.2972,1.9037;1.8807,1.4548,2.7475;2.8286,.2326,1.8546;3.4692,1.898,2.0445;-.4312,1.3722,-1.9934;-.4493,.2828,-2.124;-1.4107,1.7022,-1.625;-.2075,1.8529,-2.953;1.0219,-1.9294,-.13; 0.4657193 0.3551001 0.2424711 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= 768 768 768 768 768 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -859.525708176784 -859.666869644074 -0.141161467290 -859.812850017044 -0.145980372969 -859.813071312463 -0.000221295419 -859.813114417835 -0.000043105372 -859.813120910102 -0.000006492267 -859.813121261513 -0.000000351412 -859.813121336364 -0.000000074851 -859.813121344121 -0.000000007757 -859.813121344903 -0.000000000782 -859.813121345031 -0.000000000127 -859.813121345025 0.000000000005 -859.813121345 12 6.723082571924e+02 -4.231591130748e+03 1.551443769587e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571652362 LenY= 1571054060 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. 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3.75312 3.76425 3.77727 3.78634 3.78832 3.80283 3.81986 3.82170 3.83859 3.86242 3.86358 3.87074 3.87727 3.88233 3.89053 3.89665 3.91990 3.92521 3.93451 3.94188 3.94342 3.95071 3.96176 3.96888 3.97775 3.98910 4.00436 4.01213 4.02251 4.02917 4.03227 4.03683 4.05140 4.06536 4.07873 4.08965 4.09698 4.10423 4.12090 4.12919 4.14145 4.15220 4.16692 4.17803 4.18137 4.18559 4.19718 4.20319 4.23538 4.24070 4.24934 4.25518 4.27497 4.27861 4.29190 4.29930 4.31148 4.31757 4.33197 4.33613 4.34298 4.34570 4.35581 4.37632 4.38602 4.39020 4.39908 4.40243 4.41744 4.42965 4.43265 4.47285 4.48435 4.48535 4.50259 4.52879 4.53880 4.56867 4.58017 4.58158 4.59553 4.61103 4.62480 4.63253 4.66183 4.68645 4.69946 4.71110 4.72035 4.72874 4.73801 4.74743 4.75717 4.80213 4.80766 4.81564 4.82952 4.84282 4.87435 4.88469 4.89148 4.90139 4.90325 4.91435 4.93599 4.94419 4.95680 4.96393 4.97656 4.98960 5.01624 5.02996 5.04004 5.04577 5.05906 5.06987 5.07743 5.09288 5.11271 5.13253 5.16903 5.18223 5.19599 5.20555 5.25051 5.27136 5.27677 5.27740 5.29642 5.30813 5.31957 5.35752 5.37873 5.38663 5.40192 5.41041 5.41447 5.42319 5.42483 5.43325 5.44454 5.45025 5.47468 5.48831 5.52074 5.52151 5.52816 5.53808 5.54966 5.55906 5.60375 5.60729 5.64469 5.66971 5.68677 5.69446 5.71771 5.72100 5.78887 5.79476 5.81774 5.84348 5.90345 5.90773 6.02676 6.03238 6.04900 6.09487 6.12526 6.21746 6.23174 6.26689 6.28788 6.67479 6.68159 15.56722 22.87481 23.00488 23.19684 23.27098 23.29519 23.37243 23.51771 23.66698 23.74035 23.81808 24.04868 33.17508 33.28705 34.88864 34.91359 35.12176 43.11202 119.82029 1-A. Mulliken charges: 1 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 C C C C C C H H H H B C C C H H N N H H C H H H C H H H I -0.167585 -0.098771 -0.156702 -0.110375 -0.113804 -0.143657 0.114395 0.111365 0.088265 0.123766 -0.113920 0.097293 -0.079004 -0.074397 0.151647 0.152592 -0.028714 -0.032609 0.024044 0.114882 -0.140886 0.116926 0.129623 0.093336 -0.146814 0.130932 0.128991 0.094680 -0.265502 -0.00000 2.8213 7.1053 -1.4549 7.7821 -102.5704 -105.7467 -105.1788 11.9673 6.9370 -0.9251 1.9282 -1.2481 -0.6802 11.9673 6.9370 -0.9251 79.9838 -52.9186 -24.2394 37.3453 4.3937 4.2458 39.2114 -5.8358 -15.8812 -3.6315 -3025.8248 -1837.7293 -706.3839 -0.2397 86.0178 -6.3387 -12.1689 29.1190 -16.1176 -755.8735 -672.8792 -391.1495 50.2816 -12.8865 -4.2297 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-10-01T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-859.8131213 RMSD=7.443e-09 Dipole=2.1361523,-2.0439501,-0.7957827 Quadrupole=6.7671799,-2.8304274,-3.9367525,-2.0194131,-7.2053996,-4.1442168 PG=C01 [X(C11H14B1I1N2)] 0 -3.3199338042 0.040507457 0.6799330915 0 -3.461580567 -0.8335508657 -0.3958811259 0 -2.4279984324 -0.938851235 -1.3276112397 0 -1.2702452723 -0.1789847867 -1.16986821 0 -1.0949717618 0.6971872572 -0.0828968812 0 -2.1526534549 0.79179543 0.8305128948 0 -4.1252550098 0.1394470154 1.4122885739 0 -2.5280024323 -1.6116098441 -2.1834186782 0 -0.4745277208 -0.2724601829 -1.917597125 0 -2.0580315406 1.4657737349 1.686178869 0 0.3041225456 1.4894520547 0.0023568309 0 1.5797068602 0.5080387734 0.0709061471 0 2.9773419571 -1.1622209233 0.5809076332 0 3.6609520565 -0.2752589177 -0.1864261233 0 3.2910607943 -2.0977557655 1.0337509017 0 4.6889079131 -0.2827359961 -0.5355282649 0 1.7012268391 -0.6652135815 0.7267144647 0 2.7833303696 0.7411549165 -0.4933213426 0 0.4498319223 2.2675656525 -0.9219257905 0 -4.3731822322 -1.4243333888 -0.5129590321 0 3.1261961279 1.9436478448 -1.2341731964 0 2.5012498297 2.0309743356 -2.1310265249 0 2.9643183397 2.8256555274 -0.6001860074 0 4.1817823136 1.8854265404 -1.5240763353 0 0.6637709385 -1.2788865511 1.5426434028 0 0.236858106 -0.5233711355 2.2143103779 0 -0.1359736929 -1.6847991922 0.9104651675 0 1.1198455615 -2.0805939845 2.135301697 0 0.6044652164 2.7640031709 1.9106253151