Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 1-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 34 35 201 (5D, 7F) def2SVP 66 66 C1[X(C7H15BN)] C1[X(C7H15BN)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 108.89259999999999 0 2 AuxInfo=1/0/N:3,11,15,1,8,18,2,22,21/E:(1,2,3)(4,5,6)/CRV:9.4/rA:24nCCCHHHHCHHCHHHCHHCHHN4BHH/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;s21;s22;s22;/rC:-.8229,-1.2095,0;-.1672,1.1986,0;-1.3407,.2228,.0008;-1.1962,-1.7562,-.9032;-1.1963,-1.7572,.9026;-1.9784,.405,-.9015;-1.9768,.4046,.9043;1.2018,-.4776,-1.2431;2.3215,-.4845,-1.2565;.8513,-1.017,-2.1597;.6834,.9544,-1.2434;1.5392,1.6765,-1.2581;.0681,1.1438,-2.1597;-.5483,2.2529,0;.6847,.9549,1.2427;1.5411,1.6763,1.2555;.0707,1.1457,2.1595;1.2019,-.4775,1.243;2.3216,-.4855,1.2569;.8506,-1.0164,2.1596;.7033,-1.2095,0;1.2404,-2.6954,0;1.9239,-3.0757,-.8835;.9581,-3.4248,.8835; /usr/local/CompChem/Gaussian/g16/g16 Output=QB1.log chk=QB1.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 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 14 11 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 2 3 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 2 2 2 3 3 8 8 8 8 11 11 15 15 15 18 18 18 21 22 22 3 4 5 21 3 11 14 15 6 7 9 10 11 21 12 13 16 17 18 19 20 21 22 23 24 1.5229 1.1198 1.1198 1.5262 1.5262 1.5262 1.121 1.5262 1.1198 1.1198 1.1198 1.1198 1.5229 1.5262 1.1198 1.1198 1.1198 1.1198 1.523 1.1198 1.1198 1.5262 1.58 1.18 1.18 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 3 3 3 11 11 14 1 1 1 2 2 6 9 9 9 10 10 11 2 2 2 8 8 12 2 2 2 16 16 17 15 15 15 19 19 20 1 1 1 8 8 18 21 21 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 4 5 21 5 21 21 11 14 15 14 15 15 2 6 7 6 7 7 10 11 21 11 21 21 8 12 13 12 13 13 16 17 18 17 18 18 19 20 21 20 21 21 8 18 22 18 22 22 23 24 24 110.2558 110.2554 109.8743 107.4693 109.4722 109.474 109.0642 109.8742 109.0651 109.8752 109.0672 109.8724 109.8736 110.2561 110.2558 109.4746 109.4724 107.4686 107.4686 110.2543 109.4716 110.2569 109.4757 109.8738 109.8742 109.4759 109.4711 110.2576 110.2551 107.4672 109.4719 109.4747 109.8738 107.4666 110.2564 110.2576 110.2578 110.2562 109.8743 107.4643 109.4741 109.4742 109.0637 109.0686 109.8741 109.0639 109.874 109.8741 120.0 120.0 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 4 4 4 5 5 5 21 21 21 3 3 3 4 4 4 5 5 5 11 11 11 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 3 3 3 11 11 11 14 14 14 9 9 9 10 10 10 21 21 21 9 9 9 10 10 10 11 11 11 2 2 2 16 16 16 17 17 17 15 15 15 19 19 19 20 20 20 1 1 8 8 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 3 3 3 3 3 3 3 3 3 21 21 21 21 21 21 21 21 21 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 2 6 7 2 6 7 2 6 7 8 18 22 8 18 22 8 18 22 1 6 7 1 6 7 1 6 7 8 12 13 8 12 13 8 12 13 16 17 18 16 17 18 16 17 18 2 12 13 2 12 13 2 12 13 1 18 22 1 18 22 1 18 22 19 20 21 19 20 21 19 20 21 1 8 22 1 8 22 1 8 22 23 24 23 24 23 24 -120.6933 0.0551 118.5613 120.8001 -118.4515 0.0547 0.0524 120.8008 -120.693 -59.542 59.4764 179.9687 61.6752 -179.3064 -58.8141 179.2401 -61.7415 58.7509 59.4794 -61.7392 -179.3038 179.9705 58.7519 -58.8127 -59.5413 179.24 61.6755 -59.5417 179.2366 61.6739 179.9679 58.7461 -58.8166 59.4778 -61.744 -179.3067 -179.299 -61.737 59.4837 61.6822 179.2441 -59.5352 -58.8097 58.7523 179.973 -120.6921 0.0593 118.5642 120.8021 -118.4465 0.0584 0.0517 120.8031 -120.692 -179.3055 61.6732 -58.8162 -61.7407 179.2379 58.7486 59.4798 -59.5415 179.9691 120.794 -120.7038 0.0447 0.0487 118.5509 -120.7007 -118.4563 0.0458 120.7943 -59.5342 59.4841 179.9735 179.245 -61.7367 58.7526 61.6849 -179.2968 -58.8075 120.1635 -59.8365 0.1656 -179.8344 -119.8326 60.1674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 201 A 330 210 494.2759969946 24 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 25 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00220 0.00628 0.00667 0.01766 0.01990 0.02004 0.02257 0.03280 0.03324 0.03792 0.04346 0.04366 0.04767 0.04796 0.04899 0.04931 0.05099 0.05259 0.05431 0.05441 0.06711 0.07208 0.07671 0.07698 0.07773 0.07870 0.08025 0.08082 0.08148 0.08499 0.08769 0.08919 0.09116 0.10027 0.10590 0.12586 0.12624 0.15833 0.17784 0.17969 0.21204 0.25471 0.25718 0.25827 0.26220 0.27257 0.27561 0.27778 0.29788 0.30009 0.30299 0.31280 0.31488 0.31573 0.31581 0.31581 0.31582 0.31582 0.31584 0.31591 0.31601 0.31648 0.31781 0.32945 0.33828 -3.54915900e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.91496 2.07501 2.07318 2.81764 2.89547 2.89571 2.07764 2.89552 2.07861 2.08025 2.07445 2.07475 2.91376 2.81737 2.07879 2.08012 2.08010 2.07884 2.91796 2.07363 2.07449 2.82431 3.03828 2.30040 2.30071 1.96957 1.96704 1.93923 1.86456 1.85288 1.86324 1.89458 1.92595 1.89529 1.92573 1.89601 1.92551 1.89860 1.92403 1.93357 1.92522 1.91729 1.86520 1.86473 1.96335 1.85650 1.97475 1.85765 1.93933 1.89886 1.92566 1.91649 1.92529 1.93250 1.86510 1.91804 1.92612 1.89557 1.86622 1.93253 1.92554 1.96766 1.96366 1.94049 1.86846 1.86131 1.85531 1.90091 1.89923 1.91919 1.89791 1.91931 1.92685 1.92686 1.92583 2.13666 -1.92655 0.18651 2.24744 2.24263 -1.92750 0.13343 0.15227 2.26533 -1.95692 -1.12443 0.94202 3.05449 1.02304 3.08948 -1.08123 3.00764 -1.20910 0.90337 0.93969 -1.17264 3.05886 3.05202 0.93968 -1.11200 -1.11866 3.05219 1.00051 -1.11506 3.05380 1.00247 3.05567 0.94134 -1.10999 0.94284 -1.17149 3.06037 3.05942 -1.16984 0.94298 1.00198 3.05590 -1.11447 -1.11099 0.94294 3.05575 -1.92604 0.18851 2.24944 2.24184 -1.92680 0.13413 0.15329 2.26784 -1.95442 3.08446 1.01718 -1.09453 -1.21481 3.00111 0.88939 0.94221 -1.12506 3.04641 2.23954 -1.92846 0.15034 0.13201 2.24720 -1.95719 -1.93047 0.18472 2.26352 -1.12365 0.94468 3.05176 3.00815 -1.20671 0.90038 1.01888 3.08721 -1.08889 2.91569 -0.95171 0.82257 -3.04484 -1.27168 1.14410 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00003 0.00003 -0.00008 0.00001 0.00001 0.00007 -0.00004 0.00004 -0.00004 0.00003 -0.00003 0.00004 -0.00007 -0.00004 0.00005 0.00008 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00006 -0.00008 -0.00007 0.00008 -0.00001 -0.00004 0.00005 -0.00000 -0.00001 0.00008 -0.00007 -0.00000 0.00004 -0.00004 0.00002 -0.00001 -0.00007 0.00001 0.00006 0.00001 -0.00003 -0.00003 0.00004 -0.00004 0.00003 0.00003 -0.00002 -0.00001 -0.00000 0.00169 0.00172 0.00172 0.00168 0.00171 0.00171 0.00163 0.00166 0.00166 -0.00093 -0.00101 -0.00097 -0.00101 -0.00109 -0.00104 -0.00096 -0.00105 -0.00100 -0.00098 -0.00093 -0.00097 -0.00094 -0.00089 -0.00093 -0.00090 -0.00085 -0.00089 -0.00089 -0.00084 -0.00088 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-0.00107 -0.00100 -0.00103 -0.00103 -0.00095 -0.00098 -0.00101 -0.00093 -0.00096 0.00164 0.00166 0.00159 0.00167 0.00169 0.00163 0.00168 0.00169 0.00163 -0.00091 -0.00099 -0.00096 -0.00093 -0.00101 -0.00098 -0.00097 -0.00105 -0.00103 -0.00062 -0.00066 -0.00062 -0.00066 -0.00061 -0.00065 2.91495 2.07501 2.07318 2.81764 2.89549 2.89573 2.07764 2.89553 2.07861 2.08026 2.07446 2.07475 2.91373 2.81738 2.07879 2.08013 2.08011 2.07883 2.91794 2.07363 2.07450 2.82431 3.03827 2.30040 2.30071 1.96954 1.96706 1.93915 1.86457 1.85289 1.86332 1.89454 1.92599 1.89525 1.92577 1.89598 1.92555 1.89853 1.92399 1.93362 1.92531 1.91728 1.86520 1.86475 1.96334 1.85650 1.97477 1.85771 1.93925 1.89880 1.92574 1.91648 1.92524 1.93255 1.86509 1.91804 1.92620 1.89550 1.86622 1.93256 1.92550 1.96768 1.96364 1.94042 1.86847 1.86138 1.85531 1.90087 1.89920 1.91923 1.89787 1.91934 1.92688 1.92684 1.92582 2.13666 -1.92487 0.18823 2.24915 2.24431 -1.92578 0.13515 0.15389 2.26699 -1.95527 -1.12535 0.94100 3.05353 1.02203 3.08839 -1.08227 3.00668 -1.21015 0.90237 0.93871 -1.17357 3.05789 3.05108 0.93880 -1.11292 -1.11955 3.05134 0.99962 -1.11594 3.05297 1.00160 3.05474 0.94046 -1.11091 0.94186 -1.17241 3.05940 3.05846 -1.17076 0.94202 1.00110 3.05507 -1.11534 -1.11190 0.94206 3.05484 -1.92435 0.19023 2.25115 2.24349 -1.92511 0.13581 0.15490 2.26949 -1.95278 3.08338 1.01619 -1.09556 -1.21584 3.00016 0.88841 0.94120 -1.12599 3.04544 2.24118 -1.92680 0.15194 0.13369 2.24889 -1.95556 -1.92879 0.18641 2.26515 -1.12456 0.94369 3.05080 3.00722 -1.20772 0.89939 1.01791 3.08616 -1.08992 2.91507 -0.95237 0.82194 -3.04550 -1.27229 1.14345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.003542 0.000974 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.774501e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 2 2 2 2 3 3 8 8 8 8 11 11 15 15 15 18 18 18 21 22 22 3 4 5 21 3 11 14 15 6 7 9 10 11 21 12 13 16 17 18 19 20 21 22 23 24 1.5425 1.098 1.0971 1.491 1.5322 1.5323 1.0994 1.5322 1.1 1.1008 1.0978 1.0979 1.5419 1.4909 1.1001 1.1008 1.1007 1.1001 1.5441 1.0973 1.0978 1.4946 1.6078 1.2173 1.2175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 3 3 3 11 11 14 1 1 1 2 2 6 9 9 9 10 10 11 2 2 2 8 8 12 2 2 2 16 16 17 15 15 15 19 19 20 1 1 1 8 8 18 21 21 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 4 5 21 5 21 21 11 14 15 14 15 15 2 6 7 6 7 7 10 11 21 11 21 21 8 12 13 12 13 13 16 17 18 17 18 18 19 20 21 20 21 21 8 18 22 18 22 22 23 24 24 112.8483 112.703 111.1094 106.8315 106.1624 106.7557 108.5513 110.3491 108.5921 110.3364 108.6336 110.3237 108.782 110.2389 110.7852 110.307 109.8528 106.8684 106.841 112.4919 106.3698 113.1446 106.4358 111.1155 108.7969 110.3322 109.8069 110.311 110.7243 106.8622 109.8958 110.3586 108.6083 106.9264 110.7257 110.3251 112.7384 112.5092 111.1819 107.0546 106.6452 106.3013 108.9141 108.8179 109.9617 108.7424 109.9686 110.4002 110.4012 110.3421 122.4215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 4 4 4 5 5 5 21 21 21 3 3 3 4 4 4 5 5 5 11 11 11 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 3 3 3 11 11 11 14 14 14 9 9 9 10 10 10 21 21 21 9 9 9 10 10 10 11 11 11 2 2 2 16 16 16 17 17 17 15 15 15 19 19 19 20 20 20 1 1 8 8 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 3 3 3 3 3 3 3 3 3 21 21 21 21 21 21 21 21 21 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 2 6 7 2 6 7 2 6 7 8 18 22 8 18 22 8 18 22 1 6 7 1 6 7 1 6 7 8 12 13 8 12 13 8 12 13 16 17 18 16 17 18 16 17 18 2 12 13 2 12 13 2 12 13 1 18 22 1 18 22 1 18 22 19 20 21 19 20 21 19 20 21 1 8 22 1 8 22 1 8 22 23 24 23 24 23 -110.3834 10.6861 128.7687 128.493 -110.4374 7.6452 8.7244 129.794 -112.1234 -64.4248 53.9737 175.0094 58.6159 177.0144 -61.9498 172.3253 -69.2763 51.7595 53.8405 -67.1873 175.2599 174.8677 53.84 -63.7129 -64.0947 174.8775 57.3247 -63.8882 174.9699 57.4373 175.0767 53.9348 -63.5978 54.0206 -67.1213 175.3461 175.292 -67.0269 54.0286 57.4091 175.0902 -63.8544 -63.6548 54.0263 175.0818 -110.3538 10.801 128.8834 128.4477 -110.3974 7.685 8.7827 129.9375 -111.9801 176.7263 58.2804 -62.7122 -69.6033 171.9508 50.9583 53.9846 -64.4613 174.5462 128.3161 -110.4926 8.6139 7.5637 128.755 -112.1385 -110.6079 10.5834 129.6899 -64.3804 54.1261 174.8531 172.3543 -69.1392 51.5878 58.3776 176.8841 -62.3888 167.057 -54.5291 47.1295 -174.4565 -72.8621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0200072630 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.89259999999999 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5.524828 2.720449 2.647858 2.648958 4.232038 4.782470 4.782910 5.940224 4.722483 5.225278 5.523954 3.434192 3.383597 3.827987 2.398583 1.180000 0.000000 2.976637 4.839756 4.400945 3.258509 2.724451 5.145535 4.824733 3.642520 3.883753 3.881981 4.876189 5.563102 5.561046 5.940214 4.402898 5.147782 4.827488 2.979093 3.261615 2.727715 2.398583 1.180000 2.043820 0.000000 C7H15BN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.89259999999999 AuxInfo=1/0/N:3,11,15,1,8,18,2,22,21/E:(1,2,3)(4,5,6)/CRV:9.4/rA:24nCCCHHHHCHHCHHHCHHCHHN4BHH/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;s21;s22;s22;/rC:.4704,-.7208,-1.2412;-1.5714,0,0;-1.0525,-.7215,-1.2408;.8576,-.2094,-2.1591;.8586,-1.7712,-1.2525;-1.4407,-.2113,-2.159;-1.4398,-1.7722,-1.2509;.4705,1.4353,-.0037;.8577,1.9745,.8981;.8586,1.9703,-.9076;-1.0525,1.4353,-.0045;-1.4407,1.9755,.8964;-1.4397,1.9694,-.9093;-2.6924,0,.0001;-1.0525,-.7138,1.2453;-1.4398,-.1973,2.1603;-1.4406,-1.7641,1.2625;.4705,-.7144,1.2449;.8586,-.199,2.1601;.8578,-1.765,1.2611;.9893,0,0;2.5693,0,0;3.1593,1.0219,.0003;3.1593,-1.022,-.0003; 2.4373472 1.6257953 1.6148752 -14.52841 -10.35332 -10.35246 -10.35244 -10.32600 -10.31854 -10.31775 -10.31772 -6.77680 -1.07270 -0.92629 -0.87354 -0.87350 -0.74181 -0.73348 -0.73347 -0.64763 -0.60830 -0.60817 -0.60227 -0.53387 -0.51956 -0.51813 -0.51770 -0.49400 -0.49312 -0.48747 -0.48741 -0.44226 -0.42118 -0.40680 -0.40661 -0.39465 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2.12318 2.16501 2.18348 2.18935 2.20117 2.25471 2.29656 2.32529 2.33088 2.35991 2.38473 2.39305 2.39929 2.45376 2.45542 2.53313 2.54625 2.58734 2.59559 2.63534 2.64317 2.65044 2.67984 2.68011 2.74008 2.75668 2.76651 2.78414 2.86372 2.88335 2.92830 2.93083 2.97775 2.98204 2.99774 3.02606 3.04070 3.05350 3.05804 3.11791 3.14505 3.15597 3.17348 3.18544 -14.52925 -10.35319 -10.35176 -10.35174 -10.32601 -10.31856 -10.31750 -10.31746 -6.77020 -1.07173 -0.92570 -0.87309 -0.87222 -0.74084 -0.73311 -0.73175 -0.64209 -0.60773 -0.60742 -0.60183 -0.52199 -0.51905 -0.51779 -0.51636 -0.49345 -0.49122 -0.48682 -0.48673 -0.43116 -0.42078 -0.40660 -0.40633 -0.39225 -0.34428 0.09009 0.09095 0.12884 0.13215 0.15353 0.16103 0.16327 0.16382 0.19862 0.20548 0.20569 0.21054 0.21162 0.22944 0.23111 0.24094 0.27034 0.28329 0.29622 0.29762 0.30743 0.30820 0.34074 0.35419 0.37248 0.37760 0.37997 0.43444 0.44458 0.46501 0.50521 0.52865 0.55229 0.56455 0.56774 0.57210 0.62309 0.62766 0.64222 0.64417 0.64775 0.66321 0.68267 0.69589 0.70572 0.71105 0.71981 0.72163 0.72360 0.72466 0.73044 0.74087 0.75805 0.76836 0.77313 0.77568 0.78712 0.79815 0.79845 0.82720 0.83797 0.85042 0.85697 0.86038 0.89153 0.92841 0.98944 1.03804 1.07803 1.09441 1.13004 1.16468 1.16688 1.24316 1.26076 1.27294 1.33486 1.34105 1.35304 1.37271 1.42238 1.47102 1.49149 1.49647 1.52971 1.53697 1.58375 1.61200 1.65276 1.65942 1.69253 1.73357 1.74657 1.75820 1.76621 1.78261 1.80840 1.82215 1.82500 1.83410 1.85987 1.86036 1.86387 1.88811 1.89384 1.90215 1.91055 1.91079 1.91939 1.94845 1.96498 1.96775 1.98345 1.99581 2.00186 2.01426 2.03820 2.06216 2.06664 2.09995 2.10099 2.10558 2.11793 2.12360 2.16544 2.18513 2.19010 2.20213 2.25485 2.29915 2.32602 2.33127 2.36019 2.38489 2.39309 2.39972 2.45481 2.45587 2.53361 2.54732 2.58795 2.59625 2.63594 2.64416 2.65102 2.68032 2.68041 2.74115 2.75852 2.77113 2.78482 2.86588 2.88399 2.93119 2.93184 2.97820 2.98326 2.99927 3.02639 3.04213 3.05399 3.05897 3.11817 3.14572 3.15613 3.17390 3.18637 2-A. -6.2283 -0.0133 0.0006 6.2283 -78.7704 -54.9310 -55.7922 -0.1023 0.0023 0.0002 -15.6058 8.2335 7.3723 -0.1023 0.0023 0.0002 -85.0587 -1.3060 -0.0108 -8.0462 -0.0382 0.0050 -10.6589 1.2670 0.0136 0.0007 -964.3074 -369.4812 -362.5540 -0.4612 0.0151 2.3330 0.0003 0.0456 0.0004 -204.2992 -211.1068 -122.2636 0.0026 -0.0347 -2.8113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.89259999999999 AuxInfo=1/0/N:3,11,15,1,8,18,2,22,21/E:(1,2,3)(4,5,6)/CRV:9.4/rA:24nCCCHHHHCHHCHHHCHHCHHN4BHH/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;s21;s22;s22;/rC:-.8201,-1.1866,-.0772;-.1688,1.2253,.0098;-1.3499,.2525,.089;-1.1186,-1.6434,-1.0301;-1.1636,-1.8588,.7188;-2.0854,.4803,-.6965;-1.8666,.3696,1.054;1.1891,-.4668,-1.2314;2.283,-.464,-1.1397;.9456,-1.0713,-2.115;.5983,.9562,-1.2891;1.4003,1.6976,-1.42;-.0785,1.0624,-2.1507;-.5271,2.2645,.0337;.7652,.9571,1.1945;1.6642,1.587,1.1128;.271,1.2254,2.14;1.1448,-.5396,1.1937;2.2287,-.7023,1.2464;.6958,-1.0875,2.0323;.6704,-1.2163,-.0516;1.1899,-2.7373,-.0956;2.3837,-2.7713,-.3312;.6832,-3.3837,.8031; 0.000000 2.499809 0.000000 1.542532 1.532219 0.000000 1.098047 3.195826 2.213700 0.000000 1.097078 3.317269 2.211168 1.762644 0.000000 2.182477 2.174260 1.099953 2.357190 2.885264 0.000000 2.190061 2.169128 1.100819 2.992451 2.360584 1.767601 0.000000 2.426328 2.499623 2.950894 2.598157 3.358003 3.450459 3.906412 0.000000 3.358591 3.191610 3.901440 3.601959 4.156741 4.491221 4.767191 1.097751 0.000000 2.698829 3.321390 3.446730 2.401152 3.619326 3.688754 4.475194 1.097909 1.763183 0.000000 2.841088 1.532345 2.487922 3.126136 3.880735 2.789192 3.451042 1.541893 2.208512 2.216666 0.000000 3.879659 2.174763 3.453858 4.202320 4.878151 3.762339 4.307782 2.182905 2.351647 2.890812 1.100050 0.000000 3.147553 2.168603 2.699779 3.107898 4.236154 2.545806 3.734628 2.188677 2.988063 2.366988 1.100753 1.767555 0.000000 3.465243 1.099440 2.174409 4.093068 4.228023 2.478865 2.534950 3.464965 4.088733 4.232432 2.174358 2.479796 2.533403 0.000000 2.953969 1.532242 2.488476 3.906446 3.446177 3.453916 2.700295 2.844743 3.125934 3.885892 2.489225 2.790605 3.451611 2.174108 0.000000 3.909072 2.169639 3.451697 4.771989 4.474995 4.307932 3.735298 3.152738 3.108569 4.242914 2.702512 2.548987 3.736740 2.534811 1.100740 0.000000 3.453115 2.175025 2.789305 4.495569 3.686490 3.762091 2.545803 3.882406 4.202173 4.882123 3.455151 3.764548 4.307984 2.480479 1.100072 1.768298 0.000000 2.427858 2.498402 2.841044 3.359508 2.700819 3.879109 3.148781 2.426597 2.597232 3.357052 2.949626 3.449915 3.904836 3.464635 1.544119 2.190649 2.185063 0.000000 3.358821 3.315575 3.880479 4.156016 3.622630 4.877034 4.237657 2.697414 2.398576 3.616877 3.440637 3.681858 4.469670 4.226947 2.213200 2.361712 2.889203 1.097318 0.000000 2.599551 3.191720 3.123637 3.602618 2.403606 4.199972 3.105831 3.358639 3.601291 4.154853 3.901012 4.491308 4.766456 4.089709 2.210718 2.989396 2.354125 1.097772 1.765161 0.000000 1.491031 2.582601 2.501848 2.083352 2.090434 3.299892 3.189672 1.490889 2.085744 2.086725 2.501292 3.300973 3.187411 3.682039 2.507139 3.194126 3.305272 1.494559 2.092213 2.088025 0.000000 2.538696 4.190383 3.927302 2.720067 2.640776 4.630515 4.507343 2.538688 2.729999 2.629273 3.926329 4.633207 4.502153 5.289817 3.936143 4.514959 4.641677 2.548314 2.649746 2.737453 1.607790 0.000000 3.583311 4.754428 4.822883 3.745207 3.810288 5.538912 5.463419 2.747361 2.446947 2.853062 4.242584 4.703605 4.906105 5.827939 4.341471 4.647360 5.152108 2.973296 2.606446 3.357110 2.330530 1.217317 0.000000 2.803980 4.753778 4.226812 3.104120 2.396458 4.984489 4.544413 3.592124 3.854679 3.732483 4.818632 5.592530 5.391915 5.827419 4.359206 5.076068 4.816774 2.907649 3.126469 2.604503 2.329845 1.217484 2.133852 0.000000 C7H15BN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.89259999999999 AuxInfo=1/0/N:3,11,15,1,8,18,2,22,21/E:(1,2,3)(4,5,6)/CRV:9.4/rA:24nCCCHHHHCHHCHHHCHHCHHN4BHH/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;s21;s22;s22;/rC:.4468,-1.1694,-.7999;-1.5933,.001,.0469;-1.0855,-1.2651,-.6508;.7664,-1.037,-1.842;.9656,-2.0579,-.419;-1.5579,-1.3724,-1.6383;-1.3662,-2.1533,-.0642;.4537,1.2525,-.6542;.8279,2.0789,-.0359;.9313,1.3498,-1.638;-1.0861,1.2216,-.7284;-1.5074,2.1454,-.3051;-1.4246,1.1662,-1.7743;-2.6921,.0021,.0848;-1.0118,.0447,1.4638;-1.2947,.9878,1.9559;-1.427,-.7717,2.0732;.5241,-.0836,1.3702;1.05,.7076,1.9194;.8902,-1.0429,1.7585;.9875,-.0007,-.0483;2.594,-.0014,-.114;3.0348,1.0668,.2686;3.0331,-1.067,.2784; 2.4996737 1.6285807 1.6184428 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 24 MxSgA2= 24. 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 24 MxSgA2= 24. 1 0.7538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C H H H H C H H C H H H C H H C H H N B H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 14 11 1 1 0.06265 -0.00086 0.01536 0.00027 0.00018 -0.00014 0.00024 0.00305 -0.00025 -0.00025 -0.00108 0.00020 0.00020 0.00003 0.01547 -0.00014 0.00024 0.06308 0.00028 0.00018 -0.04990 0.09516 -0.01199 -0.01151 70.43338 -0.97007 17.27177 1.22022 0.81046 -0.62654 1.08180 3.42354 -1.10377 -1.10269 -1.21195 0.89286 0.88343 0.11752 17.38866 -0.62728 1.07938 70.91149 1.23080 0.81589 -16.12333 136.49195 -53.61062 -51.44751 25.13238 -0.34614 6.16300 0.43540 0.28919 -0.22356 0.38601 1.22160 -0.39385 -0.39347 -0.43245 0.31859 0.31523 0.04194 6.20471 -0.22383 0.38515 25.30298 0.43918 0.29113 -5.75320 48.70372 -19.12960 -18.35775 23.49405 -0.32358 5.76124 0.40702 0.27034 -0.20899 0.36085 1.14197 -0.36818 -0.36782 -0.40426 0.29782 0.29468 0.03920 5.80023 -0.20924 0.36004 23.65353 0.41055 0.27215 -5.37816 45.52881 -17.88258 -17.16104 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.007313 0.003605 0.017276 0.003421 0.000417 0.002371 0.002018 0.001143 0.001331 0.001348 0.002548 0.001786 0.001789 0.001933 0.017371 0.002372 0.002022 0.007364 0.003413 0.000430 -0.017105 -0.235145 -0.025190 -0.025101 -0.001191 -0.002149 -0.009218 -0.009357 0.004119 -0.001992 -0.000119 -0.005622 0.002681 0.002661 -0.000901 -0.000482 -0.000488 -0.001102 -0.009271 -0.001987 -0.000122 -0.001380 -0.009367 0.004090 0.005849 -0.220849 0.014033 0.014863 -0.006122 -0.001456 -0.008058 0.005936 -0.004535 -0.000379 -0.001898 0.004479 -0.004013 -0.004009 -0.001647 -0.001304 -0.001301 -0.000831 -0.008100 -0.000385 -0.001900 -0.005984 0.005954 -0.004521 0.011256 0.455994 0.011157 0.010238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.018170 -0.000180 0.001676 0.002290 0.006509 -0.000127 0.002102 -0.008166 -0.007259 -0.007267 -0.002201 -0.001725 -0.001723 -0.000177 0.001645 -0.000147 0.002099 0.018112 0.002238 0.006495 -0.001071 -0.000367 0.037026 -0.036607 0.013186 0.000001 0.001696 0.007145 0.003002 0.002382 0.000962 -0.000053 -0.001054 0.001071 0.000002 -0.000629 0.000640 0.000001 -0.001717 -0.002385 -0.000975 -0.013376 -0.007156 -0.003033 0.000008 -0.000010 0.000012 -0.000010 0.009295 0.000000 0.000398 -0.000369 0.004228 -0.000603 0.000430 0.000068 0.002928 -0.002968 -0.000004 0.000320 -0.000326 -0.000000 -0.000393 0.000619 -0.000441 -0.009362 0.000461 -0.004279 -0.000000 -0.000205 0.000013 -0.000011 0.688 -0.6609 -0.2999 -0.1076 -0.5015 0.8584 0.7177 0.5583 0.4161 -0.0159 -0.0132 0.0291 -2.132 -1.772 3.904 -0.761 -0.632 1.393 -0.711 -0.591 1.302 1 C 13 0.0312 0.9995 -3.0E-4 -3.0E-4 3.0E-4 1.0 0.9995 -0.0312 3.0E-4 -0.0022 -0.0015 0.0036 -0.289 -0.195 0.484 -0.103 -0.07 0.173 -0.096 -0.065 0.162 2 C 13 -0.0464 0.9719 -0.2306 -0.0798 0.2265 0.9707 0.9957 0.0635 0.0671 -0.0094 -0.0081 0.0175 -1.26 -1.088 2.348 -0.45 -0.388 0.838 -0.42 -0.363 0.783 3 C 13 -0.2329 0.9642 0.1271 0.7254 0.2593 -0.6377 0.6478 0.0563 0.7598 -0.01 -0.002 0.012 -5.314 -1.089 6.403 -1.896 -0.389 2.285 -1.772 -0.363 2.136 4 H 1 -0.1284 -0.303 0.9443 0.8127 -0.5778 -0.0749 0.5684 0.7578 0.3204 -0.0063 -0.0045 0.0108 -3.361 -2.395 5.756 -1.199 -0.854 2.054 -1.121 -0.799 1.92 5 H 1 -0.2534 0.7983 0.5464 -0.4414 -0.598 0.669 0.8608 -0.0717 0.5039 -0.0024 -0.0014 0.0038 -1.262 -0.753 2.015 -0.45 -0.269 0.719 -0.421 -0.251 0.672 6 H 1 -0.2546 0.0599 0.9652 -0.4798 0.8587 -0.1799 0.8396 0.5089 0.1899 -0.0021 -0.0014 0.0035 -1.134 -0.738 1.872 -0.405 -0.263 0.668 -0.378 -0.246 0.625 7 H 1 0.5556 0.8315 -0.0018 0.0329 -0.0199 0.9993 0.8308 -0.5552 -0.0384 -0.0111 0.0045 0.0066 -1.487 0.601 0.886 -0.53 0.214 0.316 -0.496 0.2 0.296 8 C 13 0.5173 0.6198 -0.5901 0.5595 0.2768 0.7812 -0.6475 0.7343 0.2037 -0.0062 -0.0037 0.0099 -3.289 -1.99 5.279 -1.174 -0.71 1.884 -1.097 -0.664 1.761 9 H 1 0.5143 0.6207 0.5918 -0.562 -0.2774 0.7793 -0.6478 0.7334 -0.2061 -0.0062 -0.0037 0.0099 -3.303 -1.987 5.29 -1.179 -0.709 1.888 -1.102 -0.663 1.765 10 H 1 0.4378 0.8991 0.0088 -0.0045 -0.0076 1.0 0.8991 -0.4378 8.0E-4 -0.002 -0.0016 0.0036 -0.265 -0.221 0.486 -0.094 -0.079 0.173 -0.088 -0.074 0.162 11 C 13 0.397 0.4497 0.8001 0.2984 0.7611 -0.5759 0.868 -0.4674 -0.1679 -0.0014 -0.0014 0.0028 -0.766 -0.748 1.514 -0.273 -0.267 0.54 -0.255 -0.249 0.505 12 H 1 -0.3976 -0.447 0.8013 0.2971 0.7635 0.5734 0.8681 -0.4661 0.1708 -0.0014 -0.0014 0.0028 -0.767 -0.749 1.516 -0.274 -0.267 0.541 -0.256 -0.25 0.506 13 H 1 0.0581 0.9983 -0.0 -5.0E-4 1.0E-4 1.0 0.9983 -0.0581 5.0E-4 -0.0011 -8.0E-4 0.0019 -0.594 -0.443 1.037 -0.212 -0.158 0.37 -0.198 -0.148 0.346 14 H 1 -0.0451 0.9727 0.2275 0.0798 -0.2234 0.9714 0.9958 0.062 -0.0675 -0.0094 -0.0082 0.0176 -1.267 -1.094 2.36 -0.452 -0.39 0.842 -0.422 -0.365 0.787 15 C 13 -0.2529 0.7948 -0.5517 0.4424 0.6021 0.6647 0.8604 -0.076 -0.5039 -0.0024 -0.0014 0.0038 -1.265 -0.753 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-3.0E-4 -6.0E-4 1.0 0.5157 0.8568 7.0E-4 -0.0475 0.0112 0.0363 -25.332 5.953 19.379 -9.039 2.124 6.915 -8.45 1.986 6.464 23 H 1 -2.45038344e+00 -5.25222614e-03 2.46979668e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 1 1 1 1 6 1 1 6 1 1 1 6 1 1 6 1 1 7 5 1 1 0.001534881 -0.007728735 0.000010407 -0.005610925 0.015364999 0.000088822 -0.018911064 0.014326034 0.000617161 0.012570928 0.002176723 0.011782928 0.012190945 0.002320540 -0.011819643 0.005345870 -0.000899334 0.010660720 0.005193983 -0.000602315 -0.010616393 0.003028950 -0.008796202 0.000283560 -0.014663066 -0.007600521 0.004867711 0.004461090 -0.000676592 0.016619262 -0.000548920 0.019202871 -0.010462388 -0.010006165 -0.006413250 -0.001212145 0.007343335 -0.000122517 0.009423170 0.004415927 -0.012226283 0.000001453 -0.001148606 0.020758894 0.011473772 -0.010002734 -0.006434068 0.001255952 0.007228526 0.000114490 -0.009369157 0.003195012 -0.007115328 0.001055884 -0.014754723 -0.007680807 -0.004992764 0.004526976 -0.000459796 -0.016522113 0.004000625 -0.008353611 -0.001633384 0.002117431 -0.001341775 -0.002713495 0.007826529 0.003640143 -0.014775199 -0.009334804 -0.001453561 0.015975877 0.020758894 0.008840832 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7541 0.7541 0.7542 0.7539 0.7535 0.7525 0.7530 0.7527 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 open 1 1 1 -354.961209631892 -354.961221159024 -0.000011527132 -354.961221866725 -0.000000707701 -354.961221884664 -0.000000017939 -354.961221885728 -0.000000001063 -354.961221885922 -0.000000000194 -354.961221885930 -0.000000000008 -354.961221885929 0.000000000001 -354.961221885934 -0.000000000005 -354.961221886 9 0.7528 3.505493154282e+02 -1.812576911691e+03 6.098659721299e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572770258 LenY= 1572725717 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7528 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C H H H H C H H C H H H C H H C H H N B H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 14 11 1 1 0.02228 -0.00012 0.00345 0.00007 0.00004 -0.00005 0.00017 0.01826 -0.00021 -0.00026 0.00111 0.00019 0.00010 0.00004 0.01690 -0.00011 0.00016 0.05438 0.00047 0.00023 -0.02320 0.20396 -0.00586 -0.00582 25.04383 -0.13327 3.87909 0.33241 0.15951 -0.22406 0.75789 20.52919 -0.93753 -1.14076 1.24632 0.87049 0.43102 0.17737 18.99337 -0.50137 0.73450 61.13754 2.09616 1.01032 -7.49712 292.54869 -26.20525 -26.02843 8.93626 -0.04755 1.38415 0.11861 0.05692 -0.07995 0.27043 7.32532 -0.33453 -0.40705 0.44472 0.31061 0.15380 0.06329 6.77731 -0.17890 0.26209 21.81540 0.74796 0.36051 -2.67516 104.38865 -9.35068 -9.28759 8.35372 -0.04445 1.29392 0.11088 0.05321 -0.07474 0.25280 6.84780 -0.31273 -0.38052 0.41573 0.29036 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-0.60869 -0.60768 -0.60751 -0.53003 -0.51853 -0.51709 -0.51427 -0.49331 -0.49217 -0.48847 -0.48757 -0.43082 -0.42640 -0.40878 -0.40815 -0.38530 -0.35169 0.07104 0.09876 0.13735 0.14019 0.15981 0.17105 0.17237 0.17397 0.20221 0.20897 0.21478 0.21763 0.22687 0.23131 0.23613 0.23753 0.26667 0.27925 0.28286 0.28852 0.30056 0.32261 0.34127 0.34362 0.37300 0.37429 0.39763 0.42961 0.45237 0.48243 0.50900 0.52771 0.55607 0.56294 0.56927 0.58894 0.59177 0.63015 0.64541 0.65763 0.66208 0.66993 0.68836 0.70672 0.71181 0.71484 0.73184 0.73384 0.73528 0.73942 0.74338 0.74878 0.75388 0.76625 0.77261 0.78123 0.78564 0.79798 0.80516 0.82866 0.83658 0.83905 0.84475 0.85353 0.88899 0.93350 0.99312 1.04353 1.05912 1.11871 1.13046 1.16484 1.16563 1.19069 1.27446 1.28629 1.31062 1.35132 1.36529 1.37744 1.39299 1.46108 1.46796 1.47916 1.54357 1.54987 1.59775 1.62614 1.64265 1.66806 1.66992 1.74418 1.74911 1.76437 1.78361 1.78950 1.80701 1.82031 1.83863 1.85048 1.86379 1.88362 1.89096 1.89323 1.89805 1.91046 1.91800 1.92218 1.93613 1.96018 1.96415 1.97683 1.99462 2.01009 2.02206 2.03382 2.05147 2.06868 2.07935 2.08456 2.10334 2.11691 2.13283 2.15385 2.16664 2.19164 2.19456 2.19716 2.20749 2.27905 2.29923 2.30430 2.38763 2.41509 2.41872 2.44216 2.47811 2.48105 2.52295 2.56769 2.61252 2.61663 2.67421 2.67840 2.68891 2.69829 2.70977 2.71062 2.73158 2.78899 2.83350 2.84255 2.88606 2.89594 2.95405 2.98687 2.99992 3.00419 3.06012 3.06240 3.07630 3.09817 3.15126 3.17650 3.18155 3.24538 3.24676 2-A. -2.39300529e+00 1.75807044e-03 2.20689255e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0824 0.0045 0.5609 6.1082 -77.4571 -55.6592 -56.3257 0.0117 1.9808 0.0147 -14.3097 7.4881 6.8216 0.0117 1.9808 0.0147 -85.5541 0.2334 1.1915 -9.4093 0.0696 6.1965 -11.4535 -0.2143 1.6610 0.0130 -967.6751 -365.6148 -358.8560 0.2010 21.0233 -1.6780 0.1081 10.1879 -0.0766 -204.0725 -207.9391 -120.5086 0.1506 0.1404 1.7138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -354.9612219 0.752797 0. 0.750005 3.262E-9 2.929E-6 4.0431716,-9.2599974,5.2168259,4.597412,0.1910191,-1.1370661 C01 [X(C7H15B1N1)] -0.7126437 2.2887982 0.1694789 0.000007943 -0.000003358 -0.000001875 0.000002109 -0.000006009 -0.000001700 -0.000000918 -0.000000231 0.000002160 0.000000973 -0.000003377 0.000001947 0.000000276 -0.000001310 0.000000752 -0.000001404 -0.000002808 0.000000698 -0.000001087 0.000000664 -0.000000635 0.000003871 -0.000003771 -0.000000008 -0.000000069 0.000000050 0.000000430 0.000001731 -0.000002010 0.000000980 -0.000005702 0.000000513 -0.000000865 -0.000002616 -0.000000573 -0.000003393 -0.000001520 -0.000002047 -0.000001499 -0.000002316 -0.000001526 -0.000003132 -0.000001539 0.000006826 -0.000003806 -0.000001939 0.000003076 -0.000002349 -0.000000217 0.000002790 -0.000002042 -0.000001697 -0.000005465 -0.000001029 0.000000012 0.000003349 0.000001112 0.000001130 0.000002727 0.000000946 -0.000003960 0.000009321 0.000004938 0.000000256 -0.000002067 0.000004172 0.000002888 0.000002879 0.000002214 0.000003797 0.000002359 0.000001982 108.89259999999999 AuxInfo=1/0/N:3,11,15,1,8,18,2,22,21/E:(1,2,3)(4,5,6)/CRV:9.4/rA:24nCCCHHHHCHHCHHHCHHCHHN4BHH/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;s21;s22;s22;/rC:-.8201,-1.1866,-.0772;-.1688,1.2253,.0098;-1.3499,.2525,.089;-1.1186,-1.6434,-1.0301;-1.1636,-1.8588,.7188;-2.0854,.4803,-.6965;-1.8666,.3696,1.054;1.1891,-.4668,-1.2314;2.283,-.464,-1.1397;.9456,-1.0713,-2.115;.5983,.9562,-1.2891;1.4003,1.6976,-1.42;-.0785,1.0624,-2.1507;-.5271,2.2645,.0337;.7652,.9571,1.1945;1.6642,1.587,1.1128;.271,1.2254,2.14;1.1448,-.5396,1.1937;2.2287,-.7023,1.2464;.6958,-1.0875,2.0323;.6704,-1.2163,-.0516;1.1899,-2.7373,-.0956;2.3837,-2.7713,-.3312;.6832,-3.3837,.8031; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 66 C1[X(C7H15BN)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.89259999999999 AuxInfo=1/0/N:3,11,15,1,8,18,2,22,21/E:(1,2,3)(4,5,6)/CRV:9.4/rA:24nCCCHHHHCHHCHHHCHHCHHN4BHH/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;s21;s22;s22;/rC:-.8201,-1.1866,-.0772;-.1688,1.2253,.0098;-1.3499,.2525,.089;-1.1186,-1.6434,-1.0301;-1.1636,-1.8588,.7188;-2.0854,.4803,-.6965;-1.8666,.3696,1.054;1.1891,-.4668,-1.2314;2.283,-.464,-1.1397;.9456,-1.0713,-2.115;.5983,.9562,-1.2891;1.4003,1.6976,-1.42;-.0785,1.0624,-2.1507;-.5271,2.2645,.0337;.7652,.9571,1.1945;1.6642,1.587,1.1128;.271,1.2254,2.14;1.1448,-.5396,1.1937;2.2287,-.7023,1.2464;.6958,-1.0875,2.0323;.6704,-1.2163,-.0516;1.1899,-2.7373,-.0956;2.3837,-2.7713,-.3312;.6832,-3.3837,.8031; 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 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 14 11 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 2 3 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "QB1.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 1 1 1 1 2 2 2 2 3 3 8 8 8 8 11 11 15 15 15 18 18 18 21 22 22 3 4 5 21 3 11 14 15 6 7 9 10 11 21 12 13 16 17 18 19 20 21 22 23 24 1.5425 1.098 1.0971 1.491 1.5322 1.5323 1.0994 1.5322 1.1 1.1008 1.0978 1.0979 1.5419 1.4909 1.1001 1.1008 1.1007 1.1001 1.5441 1.0973 1.0978 1.4946 1.6078 1.2173 1.2175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 5 3 3 3 11 11 14 1 1 1 2 2 6 9 9 9 10 10 11 2 2 2 8 8 12 2 2 2 16 16 17 15 15 15 19 19 20 1 1 1 8 8 18 21 21 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 4 5 21 5 21 21 11 14 15 14 15 15 2 6 7 6 7 7 10 11 21 11 21 21 8 12 13 12 13 13 16 17 18 17 18 18 19 20 21 20 21 21 8 18 22 18 22 22 23 24 24 112.8483 112.703 111.1094 106.8315 106.1624 106.7557 108.5513 110.3491 108.5921 110.3364 108.6336 110.3237 108.782 110.2389 110.7852 110.307 109.8528 106.8684 106.841 112.4919 106.3698 113.1446 106.4358 111.1155 108.7969 110.3322 109.8069 110.311 110.7243 106.8622 109.8958 110.3586 108.6083 106.9264 110.7257 110.3251 112.7384 112.5092 111.1819 107.0546 106.6452 106.3013 108.9141 108.8179 109.9617 108.7424 109.9686 110.4002 110.4012 110.3421 122.4215 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 4 4 4 5 5 5 21 21 21 3 3 3 4 4 4 5 5 5 11 11 11 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 3 3 3 11 11 11 14 14 14 9 9 9 10 10 10 21 21 21 9 9 9 10 10 10 11 11 11 2 2 2 16 16 16 17 17 17 15 15 15 19 19 19 20 20 20 1 1 8 8 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 3 3 3 3 3 3 3 3 3 21 21 21 21 21 21 21 21 21 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 2 6 7 2 6 7 2 6 7 8 18 22 8 18 22 8 18 22 1 6 7 1 6 7 1 6 7 8 12 13 8 12 13 8 12 13 16 17 18 16 17 18 16 17 18 2 12 13 2 12 13 2 12 13 1 18 22 1 18 22 1 18 22 19 20 21 19 20 21 19 20 21 1 8 22 1 8 22 1 8 22 23 24 23 24 23 24 -110.3834 10.6861 128.7687 128.493 -110.4374 7.6452 8.7244 129.794 -112.1234 -64.4248 53.9737 175.0094 58.6159 177.0144 -61.9498 172.3253 -69.2763 51.7595 53.8405 -67.1873 175.2599 174.8677 53.84 -63.7129 -64.0947 174.8775 57.3247 -63.8882 174.9699 57.4373 175.0767 53.9348 -63.5978 54.0206 -67.1213 175.3461 175.292 -67.0269 54.0286 57.4091 175.0902 -63.8544 -63.6548 54.0263 175.0818 -110.3538 10.801 128.8834 128.4477 -110.3974 7.685 8.7827 129.9375 -111.9801 176.7263 58.2804 -62.7122 -69.6033 171.9508 50.9583 53.9846 -64.4613 174.5462 128.3161 -110.4926 8.6139 7.5637 128.755 -112.1385 -110.6079 10.5834 129.6899 -64.3804 54.1261 174.8531 172.3543 -69.1392 51.5878 58.3776 176.8841 -62.3888 167.057 -54.5291 47.1295 -174.4565 -72.8621 65.5519 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00277 0.00443 0.00448 0.01931 0.01950 0.01985 0.02180 0.02755 0.02852 0.03870 0.03882 0.03916 0.03948 0.04101 0.04165 0.04185 0.04325 0.04734 0.04752 0.04790 0.06232 0.06605 0.06640 0.06930 0.07013 0.07042 0.07235 0.07384 0.08169 0.08214 0.08860 0.09294 0.09495 0.09799 0.09946 0.10699 0.10734 0.13332 0.19284 0.20545 0.20870 0.22953 0.23066 0.23549 0.23765 0.24820 0.24918 0.27612 0.28108 0.28517 0.29318 0.32562 0.33758 0.33915 0.33925 0.34158 0.34234 0.34272 0.34438 0.34626 0.34807 0.34831 0.35021 0.35082 0.35181 Angle between quadratic step and forces= 73.91 degrees. 1 2 0.00095307 0.00000056 0.00000046 0.00000012 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 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.91496 2.07501 2.07318 2.81764 2.89547 2.89571 2.07764 2.89552 2.07861 2.08025 2.07445 2.07475 2.91376 2.81737 2.07879 2.08012 2.08010 2.07884 2.91796 2.07363 2.07449 2.82431 3.03828 2.30040 2.30071 1.96957 1.96704 1.93923 1.86456 1.85288 1.86324 1.89458 1.92595 1.89529 1.92573 1.89601 1.92551 1.89860 1.92403 1.93357 1.92522 1.91729 1.86520 1.86473 1.96335 1.85650 1.97475 1.85765 1.93933 1.89886 1.92566 1.91649 1.92529 1.93250 1.86510 1.91804 1.92612 1.89557 1.86622 1.93253 1.92554 1.96766 1.96366 1.94049 1.86846 1.86131 1.85531 1.90091 1.89923 1.91919 1.89791 1.91931 1.92685 1.92686 1.92583 2.13666 -1.92655 0.18651 2.24744 2.24263 -1.92750 0.13343 0.15227 2.26533 -1.95692 -1.12443 0.94202 3.05449 1.02304 3.08948 -1.08123 3.00764 -1.20910 0.90337 0.93969 -1.17264 3.05886 3.05202 0.93968 -1.11200 -1.11866 3.05219 1.00051 -1.11506 3.05380 1.00247 3.05567 0.94134 -1.10999 0.94284 -1.17149 3.06037 3.05942 -1.16984 0.94298 1.00198 3.05590 -1.11447 -1.11099 0.94294 3.05575 -1.92604 0.18851 2.24944 2.24184 -1.92680 0.13413 0.15329 2.26784 -1.95442 3.08446 1.01718 -1.09453 -1.21481 3.00111 0.88939 0.94221 -1.12506 3.04641 2.23954 -1.92846 0.15034 0.13201 2.24720 -1.95719 -1.93047 0.18472 2.26352 -1.12365 0.94468 3.05176 3.00815 -1.20671 0.90038 1.01888 3.08721 -1.08889 2.91569 -0.95171 0.82257 -3.04484 -1.27168 1.14410 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00003 0.00002 -0.00007 0.00001 0.00001 0.00008 -0.00003 0.00004 -0.00005 0.00004 -0.00004 0.00004 -0.00007 -0.00004 0.00005 0.00008 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00006 -0.00008 -0.00006 0.00008 -0.00001 -0.00005 0.00005 -0.00001 -0.00001 0.00008 -0.00007 -0.00000 0.00003 -0.00004 0.00002 -0.00002 -0.00007 0.00001 0.00006 0.00000 -0.00003 -0.00003 0.00004 -0.00004 0.00003 0.00003 -0.00003 -0.00001 -0.00000 0.00165 0.00169 0.00168 0.00166 0.00169 0.00169 0.00159 0.00163 0.00162 -0.00091 -0.00099 -0.00094 -0.00099 -0.00107 -0.00102 -0.00094 -0.00103 -0.00098 -0.00096 -0.00092 -0.00095 -0.00092 -0.00087 -0.00091 -0.00087 -0.00083 -0.00086 -0.00086 -0.00081 -0.00084 -0.00090 -0.00085 -0.00089 -0.00095 -0.00090 -0.00094 -0.00094 -0.00090 -0.00094 -0.00086 -0.00081 -0.00085 -0.00090 -0.00086 -0.00089 0.00165 0.00168 0.00167 0.00162 0.00164 0.00164 0.00158 0.00161 0.00160 -0.00105 -0.00097 -0.00101 -0.00100 -0.00093 -0.00096 -0.00098 -0.00091 -0.00094 0.00160 0.00162 0.00156 0.00164 0.00165 0.00159 0.00164 0.00166 0.00160 -0.00089 -0.00097 -0.00094 -0.00091 -0.00099 -0.00096 -0.00095 -0.00103 -0.00101 -0.00061 -0.00064 -0.00060 -0.00064 -0.00059 -0.00063 -0.00002 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00003 0.00002 -0.00007 0.00000 0.00001 0.00008 -0.00003 0.00004 -0.00005 0.00004 -0.00004 0.00004 -0.00007 -0.00004 0.00005 0.00008 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00006 -0.00008 -0.00007 0.00008 -0.00000 -0.00005 0.00005 -0.00001 -0.00001 0.00008 -0.00007 -0.00000 0.00003 -0.00004 0.00002 -0.00002 -0.00007 0.00001 0.00006 0.00000 -0.00004 -0.00003 0.00004 -0.00004 0.00003 0.00003 -0.00003 -0.00001 -0.00000 0.00165 0.00169 0.00168 0.00165 0.00169 0.00169 0.00159 0.00163 0.00162 -0.00091 -0.00099 -0.00094 -0.00099 -0.00107 -0.00102 -0.00094 -0.00103 -0.00098 -0.00096 -0.00092 -0.00095 -0.00092 -0.00087 -0.00091 -0.00087 -0.00083 -0.00086 -0.00086 -0.00081 -0.00084 -0.00090 -0.00085 -0.00089 -0.00095 -0.00090 -0.00094 -0.00094 -0.00090 -0.00094 -0.00086 -0.00081 -0.00085 -0.00090 -0.00086 -0.00089 0.00165 0.00168 0.00167 0.00162 0.00164 0.00164 0.00158 0.00161 0.00160 -0.00105 -0.00097 -0.00101 -0.00100 -0.00093 -0.00096 -0.00098 -0.00091 -0.00094 0.00160 0.00162 0.00156 0.00164 0.00165 0.00159 0.00164 0.00166 0.00160 -0.00089 -0.00097 -0.00094 -0.00091 -0.00099 -0.00096 -0.00095 -0.00103 -0.00101 -0.00061 -0.00064 -0.00060 -0.00064 -0.00059 -0.00063 2.91495 2.07501 2.07318 2.81764 2.89549 2.89573 2.07764 2.89553 2.07861 2.08026 2.07446 2.07475 2.91373 2.81739 2.07879 2.08013 2.08011 2.07883 2.91794 2.07363 2.07450 2.82431 3.03827 2.30040 2.30071 1.96954 1.96706 1.93915 1.86457 1.85289 1.86331 1.89454 1.92599 1.89524 1.92577 1.89598 1.92555 1.89853 1.92399 1.93362 1.92530 1.91728 1.86520 1.86475 1.96334 1.85650 1.97477 1.85771 1.93926 1.89880 1.92574 1.91649 1.92524 1.93255 1.86509 1.91804 1.92620 1.89551 1.86622 1.93256 1.92550 1.96767 1.96364 1.94042 1.86847 1.86137 1.85531 1.90087 1.89920 1.91923 1.89787 1.91934 1.92688 1.92684 1.92582 2.13666 -1.92490 0.18819 2.24912 2.24428 -1.92581 0.13512 0.15386 2.26696 -1.95530 -1.12533 0.94102 3.05355 1.02205 3.08841 -1.08225 3.00670 -1.21013 0.90240 0.93873 -1.17356 3.05791 3.05110 0.93881 -1.11291 -1.11954 3.05136 0.99964 -1.11592 3.05299 1.00163 3.05476 0.94049 -1.11088 0.94189 -1.17239 3.05943 3.05848 -1.17074 0.94204 1.00112 3.05509 -1.11532 -1.11189 0.94208 3.05486 -1.92439 0.19019 2.25111 2.24345 -1.92515 0.13576 0.15487 2.26944 -1.95282 3.08341 1.01621 -1.09554 -1.21581 3.00018 0.88843 0.94123 -1.12597 3.04547 2.24114 -1.92684 0.15190 0.13365 2.24885 -1.95559 -1.92883 0.18637 2.26511 -1.12454 0.94371 3.05082 3.00724 -1.20770 0.89942 1.01793 3.08618 -1.08990 2.91509 -0.95235 0.82196 -3.04548 -1.27228 1.14347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.003460 0.000953 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.738448e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 2 2 2 2 3 3 8 8 8 8 11 11 15 15 15 18 18 18 21 22 22 3 4 5 21 3 11 14 15 6 7 9 10 11 21 12 13 16 17 18 19 20 21 22 23 24 1.5425 1.098 1.0971 1.491 1.5322 1.5323 1.0994 1.5322 1.1 1.1008 1.0978 1.0979 1.5419 1.4909 1.1001 1.1008 1.1007 1.1001 1.5441 1.0973 1.0978 1.4946 1.6078 1.2173 1.2175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 3 3 3 11 11 14 1 1 1 2 2 6 9 9 9 10 10 11 2 2 2 8 8 12 2 2 2 16 16 17 15 15 15 19 19 20 1 1 1 8 8 18 21 21 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 4 5 21 5 21 21 11 14 15 14 15 15 2 6 7 6 7 7 10 11 21 11 21 21 8 12 13 12 13 13 16 17 18 17 18 18 19 20 21 20 21 21 8 18 22 18 22 22 23 24 24 112.8483 112.703 111.1094 106.8315 106.1624 106.7557 108.5513 110.3491 108.5921 110.3364 108.6336 110.3237 108.782 110.2389 110.7852 110.307 109.8528 106.8684 106.841 112.4919 106.3698 113.1446 106.4358 111.1155 108.7969 110.3322 109.8069 110.311 110.7243 106.8622 109.8958 110.3586 108.6083 106.9264 110.7257 110.3251 112.7384 112.5092 111.1819 107.0546 106.6452 106.3013 108.9141 108.8179 109.9617 108.7424 109.9686 110.4002 110.4012 110.3421 122.4215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 4 4 4 5 5 5 21 21 21 3 3 3 4 4 4 5 5 5 11 11 11 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 3 3 3 11 11 11 14 14 14 9 9 9 10 10 10 21 21 21 9 9 9 10 10 10 11 11 11 2 2 2 16 16 16 17 17 17 15 15 15 19 19 19 20 20 20 1 1 8 8 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 3 3 3 3 3 3 3 3 3 21 21 21 21 21 21 21 21 21 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 2 6 7 2 6 7 2 6 7 8 18 22 8 18 22 8 18 22 1 6 7 1 6 7 1 6 7 8 12 13 8 12 13 8 12 13 16 17 18 16 17 18 16 17 18 2 12 13 2 12 13 2 12 13 1 18 22 1 18 22 1 18 22 19 20 21 19 20 21 19 20 21 1 8 22 1 8 22 1 8 22 23 24 23 24 23 -110.3834 10.6861 128.7687 128.493 -110.4374 7.6452 8.7244 129.794 -112.1234 -64.4248 53.9737 175.0094 58.6159 177.0144 -61.9498 172.3253 -69.2763 51.7595 53.8405 -67.1873 175.2599 174.8677 53.84 -63.7129 -64.0947 174.8775 57.3247 -63.8882 174.9699 57.4373 175.0767 53.9348 -63.5978 54.0206 -67.1213 175.3461 175.292 -67.0269 54.0286 57.4091 175.0902 -63.8544 -63.6548 54.0263 175.0818 -110.3538 10.801 128.8834 128.4477 -110.3974 7.685 8.7827 129.9375 -111.9801 176.7263 58.2804 -62.7122 -69.6033 171.9508 50.9583 53.9846 -64.4613 174.5462 128.3161 -110.4926 8.6139 7.5637 128.755 -112.1385 -110.6079 10.5834 129.6899 -64.3804 54.1261 174.8531 172.3543 -69.1392 51.5878 58.3776 176.8841 -62.3888 167.057 -54.5291 47.1295 -174.4565 -72.8621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 201 A 201 330 210 35 34 497.2206770673 24 24 24 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 -0.0202748206 0.000000 2.499809 0.000000 1.542532 1.532219 0.000000 1.098047 3.195826 2.213700 0.000000 1.097078 3.317269 2.211168 1.762644 0.000000 2.182477 2.174260 1.099953 2.357190 2.885264 0.000000 2.190061 2.169128 1.100819 2.992451 2.360584 1.767601 0.000000 2.426328 2.499623 2.950894 2.598157 3.358003 3.450459 3.906412 0.000000 3.358591 3.191610 3.901440 3.601959 4.156741 4.491221 4.767191 1.097751 0.000000 2.698829 3.321390 3.446730 2.401152 3.619326 3.688754 4.475194 1.097909 1.763183 0.000000 2.841088 1.532345 2.487922 3.126136 3.880735 2.789192 3.451042 1.541893 2.208512 2.216666 0.000000 3.879659 2.174763 3.453858 4.202320 4.878151 3.762339 4.307782 2.182905 2.351647 2.890812 1.100050 0.000000 3.147553 2.168603 2.699779 3.107898 4.236154 2.545806 3.734628 2.188677 2.988063 2.366988 1.100753 1.767555 0.000000 3.465243 1.099440 2.174409 4.093068 4.228023 2.478865 2.534950 3.464965 4.088733 4.232432 2.174358 2.479796 2.533403 0.000000 2.953969 1.532242 2.488476 3.906446 3.446177 3.453916 2.700295 2.844743 3.125934 3.885892 2.489225 2.790605 3.451611 2.174108 0.000000 3.909072 2.169639 3.451697 4.771989 4.474995 4.307932 3.735298 3.152738 3.108569 4.242914 2.702512 2.548987 3.736740 2.534811 1.100740 0.000000 3.453115 2.175025 2.789305 4.495569 3.686490 3.762091 2.545803 3.882406 4.202173 4.882123 3.455151 3.764548 4.307984 2.480479 1.100072 1.768298 0.000000 2.427858 2.498402 2.841044 3.359508 2.700819 3.879109 3.148781 2.426597 2.597232 3.357052 2.949626 3.449915 3.904836 3.464635 1.544119 2.190649 2.185063 0.000000 3.358821 3.315575 3.880479 4.156016 3.622630 4.877034 4.237657 2.697414 2.398576 3.616877 3.440637 3.681858 4.469670 4.226947 2.213200 2.361712 2.889203 1.097318 0.000000 2.599551 3.191720 3.123637 3.602618 2.403606 4.199972 3.105831 3.358639 3.601291 4.154853 3.901012 4.491308 4.766456 4.089709 2.210718 2.989396 2.354125 1.097772 1.765161 0.000000 1.491031 2.582601 2.501848 2.083352 2.090434 3.299892 3.189672 1.490889 2.085744 2.086725 2.501292 3.300973 3.187411 3.682039 2.507139 3.194126 3.305272 1.494559 2.092213 2.088025 0.000000 2.538696 4.190383 3.927302 2.720067 2.640776 4.630515 4.507343 2.538688 2.729999 2.629273 3.926329 4.633207 4.502153 5.289817 3.936143 4.514959 4.641677 2.548314 2.649746 2.737453 1.607790 0.000000 3.583311 4.754428 4.822883 3.745207 3.810288 5.538912 5.463419 2.747361 2.446947 2.853062 4.242584 4.703605 4.906105 5.827939 4.341471 4.647360 5.152108 2.973296 2.606446 3.357110 2.330530 1.217317 0.000000 2.803980 4.753778 4.226812 3.104120 2.396458 4.984489 4.544413 3.592124 3.854679 3.732483 4.818632 5.592530 5.391915 5.827419 4.359206 5.076068 4.816774 2.907649 3.126469 2.604503 2.329845 1.217484 2.133852 0.000000 C7H15BN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.89259999999999 AuxInfo=1/0/N:3,11,15,1,8,18,2,22,21/E:(1,2,3)(4,5,6)/CRV:9.4/rA:24nCCCHHHHCHHCHHHCHHCHHN4BHH/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;s21;s22;s22;/rC:.4468,-1.1694,-.7999;-1.5933,.001,.0469;-1.0855,-1.2651,-.6508;.7664,-1.037,-1.842;.9656,-2.0579,-.419;-1.5579,-1.3724,-1.6383;-1.3662,-2.1533,-.0642;.4537,1.2525,-.6542;.8279,2.0789,-.0359;.9313,1.3498,-1.638;-1.0861,1.2216,-.7284;-1.5074,2.1454,-.3051;-1.4246,1.1662,-1.7743;-2.6921,.0021,.0848;-1.0118,.0447,1.4638;-1.2947,.9878,1.9559;-1.427,-.7717,2.0732;.5241,-.0836,1.3702;1.05,.7076,1.9194;.8902,-1.0429,1.7585;.9875,-.0007,-.0483;2.594,-.0014,-.114;3.0348,1.0668,.2686;3.0331,-1.067,.2784; 2.4996737 1.6285807 1.6184428 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -354.961221885933 -354.961221886 1 0.7528 3.505493154636e+02 -1.812576910252e+03 6.098659706562e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572770258 LenY= 1572725717 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7528 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7174 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=840881717. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.53D-14 1.33D-09 XBig12= 6.92D+01 1.60D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.53D-14 1.33D-09 XBig12= 4.57D+00 3.91D-01. 72 vectors produced by pass 2 Test12= 1.53D-14 1.33D-09 XBig12= 1.42D-01 6.13D-02. 72 vectors produced by pass 3 Test12= 1.53D-14 1.33D-09 XBig12= 1.71D-03 6.18D-03. 72 vectors produced by pass 4 Test12= 1.53D-14 1.33D-09 XBig12= 1.08D-05 3.65D-04. 72 vectors produced by pass 5 Test12= 1.53D-14 1.33D-09 XBig12= 9.23D-08 4.47D-05. 71 vectors produced by pass 6 Test12= 1.53D-14 1.33D-09 XBig12= 6.36D-10 3.37D-06. 23 vectors produced by pass 7 Test12= 1.53D-14 1.33D-09 XBig12= 5.13D-12 2.36D-07. 3 vectors produced by pass 8 Test12= 1.53D-14 1.33D-09 XBig12= 3.60D-14 2.02D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.33D-09 XBig12= 3.31D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 531 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.605 0.023 88.739 0.082 -0.148 88.398 96.586 0.027 98.516 0.305 -0.116 98.129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C H H H H C H H C H H H C H H C H H N B H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 14 11 1 1 0.02228 -0.00012 0.00345 0.00007 0.00004 -0.00005 0.00017 0.01826 -0.00021 -0.00026 0.00111 0.00019 0.00010 0.00004 0.01690 -0.00011 0.00016 0.05438 0.00047 0.00023 -0.02320 0.20396 -0.00586 -0.00582 25.04382 -0.13326 3.87909 0.33241 0.15952 -0.22407 0.75789 20.52919 -0.93753 -1.14076 1.24631 0.87050 0.43102 0.17737 18.99336 -0.50136 0.73450 61.13755 2.09616 1.01032 -7.49712 292.54869 -26.20521 -26.02846 8.93626 -0.04755 1.38416 0.11861 0.05692 -0.07995 0.27043 7.32532 -0.33453 -0.40705 0.44471 0.31061 0.15380 0.06329 6.77730 -0.17890 0.26209 21.81540 0.74796 0.36051 -2.67516 104.38865 -9.35067 -9.28760 8.35372 -0.04445 1.29393 0.11088 0.05321 -0.07474 0.25280 6.84780 -0.31273 -0.38051 0.41572 0.29037 0.14377 0.05916 6.33550 -0.16724 0.24500 20.39329 0.69920 0.33701 -2.50077 97.58374 -8.74112 -8.68216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.006814 0.003541 0.007415 0.007218 0.000515 0.002385 0.001708 0.006570 0.000608 0.006373 0.005514 0.001745 0.002564 0.001850 0.017949 0.001643 0.001709 0.003467 0.000753 0.000385 -0.004072 -0.206136 -0.028148 -0.028189 -0.001274 -0.001896 -0.003668 -0.005938 0.004762 -0.001343 -0.000268 -0.004815 0.003304 -0.002795 -0.002728 -0.000340 -0.001439 -0.001070 -0.009904 -0.000639 -0.000985 -0.012394 -0.004812 -0.001679 -0.001319 -0.204009 0.018334 0.018075 -0.005540 -0.001645 -0.003747 -0.001280 -0.005277 -0.001042 -0.001440 -0.001755 -0.003912 -0.003579 -0.002786 -0.001405 -0.001125 -0.000780 -0.008045 -0.001004 -0.000724 0.008927 0.004059 0.001295 0.005391 0.410146 0.009814 0.010114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.013178 0.000044 0.002756 0.008193 0.008493 0.001337 0.001934 -0.013150 -0.007087 -0.010479 -0.002100 -0.001778 -0.001215 -0.000011 -0.001502 -0.001390 0.001000 0.003490 -0.001469 0.002858 -0.000140 -0.000300 0.024813 -0.024700 -0.003387 -0.000271 -0.000728 0.005696 -0.000862 0.001199 -0.000363 -0.007899 -0.001585 0.003518 -0.000016 -0.000148 0.001394 -0.000110 -0.004324 -0.002044 -0.002070 -0.019732 -0.005469 -0.005281 -0.007313 -0.072559 0.002306 0.002499 -0.004305 -0.000012 0.000174 0.004481 -0.001310 0.000384 -0.000302 0.005612 0.002237 -0.005858 -0.000253 0.000054 -0.000378 0.000003 0.000269 0.001147 -0.001152 -0.002949 0.005790 -0.005885 0.000364 0.003067 0.017339 -0.017466 -0.5263 0.8019 0.2828 0.3443 -0.1032 0.9332 0.7774 0.5886 -0.2218 -0.0114 -0.0063 0.0178 -1.536 -0.847 2.383 -0.548 -0.302 0.85 -0.512 -0.283 0.795 1 C 13 -0.0061 0.9992 0.0407 0.0523 -0.0403 0.9978 0.9986 0.0082 -0.052 -0.0019 -0.0017 0.0036 -0.254 -0.223 0.477 -0.091 -0.079 0.17 -0.085 -0.074 0.159 2 C 13 -0.2285 0.8711 -0.4347 -0.0495 0.4356 0.8988 0.9723 0.2269 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AuxInfo=1/0/N:3,11,15,1,8,18,2,22,21/E:(1,2,3)(4,5,6)/CRV:9.4/rA:24nCCCHHHHCHHCHHHCHHCHHN4BHH/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;s21;s22;s22;/rC:-.8201,-1.1866,-.0772;-.1688,1.2253,.0098;-1.3499,.2525,.089;-1.1186,-1.6434,-1.0301;-1.1636,-1.8588,.7188;-2.0854,.4803,-.6965;-1.8666,.3696,1.054;1.1891,-.4668,-1.2314;2.283,-.464,-1.1397;.9456,-1.0713,-2.115;.5983,.9562,-1.2891;1.4003,1.6976,-1.42;-.0785,1.0624,-2.1507;-.5271,2.2645,.0337;.7652,.9571,1.1945;1.6642,1.587,1.1128;.271,1.2254,2.14;1.1448,-.5396,1.1937;2.2287,-.7023,1.2464;.6958,-1.0875,2.0323;.6704,-1.2163,-.0516;1.1899,-2.7373,-.0956;2.3837,-2.7713,-.3312;.6832,-3.3837,.8031; chk=QB1.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 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 14 11 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 2 3 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "QB1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 714 549 35 34 497.2206770673 24 24 24 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 -0.0202748206 0.000000 2.499809 0.000000 1.542532 1.532219 0.000000 1.098047 3.195826 2.213700 0.000000 1.097078 3.317269 2.211168 1.762644 0.000000 2.182477 2.174260 1.099953 2.357190 2.885264 0.000000 2.190061 2.169128 1.100819 2.992451 2.360584 1.767601 0.000000 2.426328 2.499623 2.950894 2.598157 3.358003 3.450459 3.906412 0.000000 3.358591 3.191610 3.901440 3.601959 4.156741 4.491221 4.767191 1.097751 0.000000 2.698829 3.321390 3.446730 2.401152 3.619326 3.688754 4.475194 1.097909 1.763183 0.000000 2.841088 1.532345 2.487922 3.126136 3.880735 2.789192 3.451042 1.541893 2.208512 2.216666 0.000000 3.879659 2.174763 3.453858 4.202320 4.878151 3.762339 4.307782 2.182905 2.351647 2.890812 1.100050 0.000000 3.147553 2.168603 2.699779 3.107898 4.236154 2.545806 3.734628 2.188677 2.988063 2.366988 1.100753 1.767555 0.000000 3.465243 1.099440 2.174409 4.093068 4.228023 2.478865 2.534950 3.464965 4.088733 4.232432 2.174358 2.479796 2.533403 0.000000 2.953969 1.532242 2.488476 3.906446 3.446177 3.453916 2.700295 2.844743 3.125934 3.885892 2.489225 2.790605 3.451611 2.174108 0.000000 3.909072 2.169639 3.451697 4.771989 4.474995 4.307932 3.735298 3.152738 3.108569 4.242914 2.702512 2.548987 3.736740 2.534811 1.100740 0.000000 3.453115 2.175025 2.789305 4.495569 3.686490 3.762091 2.545803 3.882406 4.202173 4.882123 3.455151 3.764548 4.307984 2.480479 1.100072 1.768298 0.000000 2.427858 2.498402 2.841044 3.359508 2.700819 3.879109 3.148781 2.426597 2.597232 3.357052 2.949626 3.449915 3.904836 3.464635 1.544119 2.190649 2.185063 0.000000 3.358821 3.315575 3.880479 4.156016 3.622630 4.877034 4.237657 2.697414 2.398576 3.616877 3.440637 3.681858 4.469670 4.226947 2.213200 2.361712 2.889203 1.097318 0.000000 2.599551 3.191720 3.123637 3.602618 2.403606 4.199972 3.105831 3.358639 3.601291 4.154853 3.901012 4.491308 4.766456 4.089709 2.210718 2.989396 2.354125 1.097772 1.765161 0.000000 1.491031 2.582601 2.501848 2.083352 2.090434 3.299892 3.189672 1.490889 2.085744 2.086725 2.501292 3.300973 3.187411 3.682039 2.507139 3.194126 3.305272 1.494559 2.092213 2.088025 0.000000 2.538696 4.190383 3.927302 2.720067 2.640776 4.630515 4.507343 2.538688 2.729999 2.629273 3.926329 4.633207 4.502153 5.289817 3.936143 4.514959 4.641677 2.548314 2.649746 2.737453 1.607790 0.000000 3.583311 4.754428 4.822883 3.745207 3.810288 5.538912 5.463419 2.747361 2.446947 2.853062 4.242584 4.703605 4.906105 5.827939 4.341471 4.647360 5.152108 2.973296 2.606446 3.357110 2.330530 1.217317 0.000000 2.803980 4.753778 4.226812 3.104120 2.396458 4.984489 4.544413 3.592124 3.854679 3.732483 4.818632 5.592530 5.391915 5.827419 4.359206 5.076068 4.816774 2.907649 3.126469 2.604503 2.329845 1.217484 2.133852 0.000000 C7H15BN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.89259999999999 AuxInfo=1/0/N:3,11,15,1,8,18,2,22,21/E:(1,2,3)(4,5,6)/CRV:9.4/rA:24nCCCHHHHCHHCHHHCHHCHHN4BHH/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;s21;s22;s22;/rC:.4468,-1.1694,-.7999;-1.5933,.001,.0469;-1.0855,-1.2651,-.6508;.7664,-1.037,-1.842;.9656,-2.0579,-.419;-1.5579,-1.3724,-1.6383;-1.3662,-2.1533,-.0642;.4537,1.2525,-.6542;.8279,2.0789,-.0359;.9313,1.3498,-1.638;-1.0861,1.2216,-.7284;-1.5074,2.1454,-.3051;-1.4246,1.1662,-1.7743;-2.6921,.0021,.0848;-1.0118,.0447,1.4638;-1.2947,.9878,1.9559;-1.427,-.7717,2.0732;.5241,-.0836,1.3702;1.05,.7076,1.9194;.8902,-1.0429,1.7585;.9875,-.0007,-.0483;2.594,-.0014,-.114;3.0348,1.0668,.2686;3.0331,-1.067,.2784; 2.4996737 1.6285807 1.6184428 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 548 548 548 548 548 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -355.155671202578 -355.200167420874 -0.044496218296 -355.338042539471 -0.137875118597 -355.338441673197 -0.000399133726 -355.338475356781 -0.000033683584 -355.338478945668 -0.000003588886 -355.338479533055 -0.000000587387 -355.338479645597 -0.000000112542 -355.338479666872 -0.000000021275 -355.338479669504 -0.000000002632 -355.338479669765 -0.000000000261 -355.338479669803 -0.000000000038 -355.338479669802 0.000000000000 -355.338479669807 -0.000000000004 -355.338479670 14 0.7529 3.531116177904e+02 -1.815998808522e+03 6.103483088150e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572249176 LenY= 1571947226 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7529 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C H H H H C H H C H H H C H H C H H N B H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 14 11 1 1 0.01802 -0.00003 0.00275 0.00005 -0.00005 -0.00005 0.00018 0.01398 -0.00027 -0.00027 0.00083 0.00021 0.00010 0.00004 0.01371 -0.00012 0.00017 0.04513 0.00044 0.00015 -0.01266 0.12137 -0.00549 -0.00547 20.25446 -0.03255 3.09008 0.20319 -0.22165 -0.24243 0.82198 15.71438 -1.18522 -1.20042 0.92813 0.93295 0.43831 0.19335 15.41160 -0.53824 0.76618 50.73932 1.95218 0.66713 -4.09038 174.08203 -24.55677 -24.45616 7.22729 -0.01161 1.10262 0.07250 -0.07909 -0.08651 0.29330 5.60728 -0.42292 -0.42834 0.33118 0.33290 0.15640 0.06899 5.49924 -0.19206 0.27339 18.10505 0.69659 0.23805 -1.45955 62.11680 -8.76247 -8.72657 6.75616 -0.01086 1.03074 0.06778 -0.07393 -0.08087 0.27418 5.24175 -0.39535 -0.40042 0.30959 0.31120 0.14620 0.06450 5.14076 -0.17954 0.25557 16.92482 0.65118 0.22253 -1.36440 58.06752 -8.19126 -8.15770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.006309 0.003558 0.007569 0.007061 0.000353 0.002380 0.001689 0.006174 0.000580 0.006301 0.005585 0.001730 0.002555 0.001846 0.019261 0.001655 0.001721 0.003637 0.000520 0.000180 -0.001364 -0.211598 -0.028083 -0.028181 -0.001671 -0.001875 -0.003765 -0.005959 0.004770 -0.001353 -0.000246 -0.005573 0.003292 -0.002824 -0.002793 -0.000319 -0.001445 -0.001079 -0.010550 -0.000604 -0.000964 -0.011871 -0.004608 -0.001477 -0.001766 -0.212466 0.017366 0.017231 -0.004638 -0.001682 -0.003804 -0.001101 -0.005123 -0.001026 -0.001443 -0.000600 -0.003872 -0.003477 -0.002792 -0.001411 -0.001110 -0.000766 -0.008711 -0.001051 -0.000757 0.008234 0.004088 0.001298 0.003130 0.424064 0.010717 0.010951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.012958 0.000048 0.002857 0.008160 0.008305 0.001344 0.001907 -0.012888 -0.006953 -0.010445 -0.002157 -0.001755 -0.001219 -0.000012 -0.001625 -0.001376 0.000941 0.003605 -0.001226 0.002708 -0.000042 -0.000429 0.024945 -0.024828 -0.003941 -0.000284 -0.000764 0.005409 -0.000813 0.001217 -0.000356 -0.008724 -0.001536 0.003214 -0.000050 -0.000144 0.001414 -0.000094 -0.004372 -0.002055 -0.002048 -0.019267 -0.005253 -0.005169 -0.006950 -0.076219 0.000787 0.000991 -0.004810 -0.000024 0.000185 0.004469 -0.001307 0.000392 -0.000290 0.005798 0.002204 -0.005844 -0.000257 0.000043 -0.000385 -0.000001 0.000307 0.001181 -0.001183 -0.002828 0.005861 -0.005935 0.000415 0.003145 0.015025 -0.015160 -0.5272 0.8094 0.2589 0.3644 -0.0599 0.9293 0.7677 0.5843 -0.2633 -0.0116 -0.0059 0.0175 -1.563 -0.788 2.351 -0.558 -0.281 0.839 -0.521 -0.263 0.784 1 C 13 -0.0028 0.9933 0.1152 0.0546 -0.1149 0.9919 0.9985 0.0091 -0.0539 -0.0019 -0.0017 0.0036 -0.252 -0.227 0.48 -0.09 -0.081 0.171 -0.084 -0.076 0.16 2 C 13 -0.2321 0.8769 -0.421 -0.0458 0.4225 0.9052 0.9716 0.2294 -0.0579 -0.0046 -0.0037 0.0083 -0.619 -0.494 1.112 -0.221 -0.176 0.397 -0.206 -0.165 0.371 3 C 13 -0.3536 0.906 -0.2324 -0.4712 0.0421 0.881 0.808 0.4211 0.4121 -0.0103 -0.0038 0.0141 -5.49 -2.018 7.508 -1.959 -0.72 2.679 -1.831 -0.673 2.504 4 H 1 0.7688 -0.6119 -0.1855 0.2034 -0.0411 0.9782 0.6062 0.7898 -0.0929 -0.0061 -0.0052 0.0113 -3.234 -2.794 6.028 -1.154 -0.997 2.151 -1.079 -0.932 2.011 5 H 1 -0.3072 0.9516 0.0011 -0.2753 -0.09 0.9571 0.911 0.2937 0.2896 -0.0018 -0.0014 0.0032 -0.953 -0.754 1.707 -0.34 -0.269 0.609 -0.318 -0.252 0.569 6 H 1 -0.1795 0.4644 0.8673 -0.5006 0.7158 -0.4869 0.8468 0.5216 -0.104 -0.0015 -0.0014 0.0029 -0.813 -0.738 1.551 -0.29 -0.263 0.554 -0.271 -0.246 0.518 7 H 1 0.5357 0.8442 -0.0167 0.3932 -0.2319 0.8897 0.7473 -0.4832 -0.4562 -0.0139 -0.006 0.0198 -1.861 -0.801 2.661 -0.664 -0.286 0.95 -0.621 -0.267 0.888 8 C 13 0.7158 0.6512 -0.2522 0.3188 0.0167 0.9477 -0.6213 0.7587 0.1956 -0.0052 -0.0043 0.0096 -2.777 -2.321 5.098 -0.991 -0.828 1.819 -0.926 -0.774 1.7 9 H 1 0.3983 0.8038 0.4418 -0.4925 -0.2189 0.8423 0.7738 -0.5531 0.3087 -0.0112 -0.0038 0.015 -5.982 -2.048 8.03 -2.135 -0.731 2.865 -1.995 -0.683 2.678 10 H 1 0.2172 0.8981 0.3824 -0.0913 -0.3714 0.924 0.9718 -0.2356 0.0014 -0.0034 -0.0027 0.0061 -0.459 -0.36 0.82 -0.164 -0.129 0.292 -0.153 -0.12 0.273 11 C 13 0.1882 0.2609 0.9468 0.4617 0.8274 -0.3198 0.8669 -0.4973 -0.0353 -0.0014 -0.0013 0.0027 -0.762 -0.702 1.463 -0.272 -0.25 0.522 -0.254 -0.234 0.488 12 H 1 0.285 0.9572 -0.0504 -0.2843 0.1346 0.9492 0.9154 -0.2562 0.3105 -0.0018 -0.0016 0.0034 -0.954 -0.847 1.801 -0.34 -0.302 0.643 -0.318 -0.283 0.601 13 H 1 0.0042 1.0 0.0036 0.0359 -0.0038 0.9993 0.9993 -0.0041 -0.036 -0.0011 -8.0E-4 0.0018 -0.576 -0.411 0.987 -0.206 -0.147 0.352 -0.192 -0.137 0.329 14 H 1 0.0464 0.9975 -0.0533 0.1533 0.0456 0.9871 0.9871 -0.054 -0.1508 -0.0106 -0.0094 0.02 -1.428 -1.258 2.686 -0.51 -0.449 0.959 -0.476 -0.42 0.896 15 C 13 0.3391 -0.3371 0.8783 0.5027 0.8541 0.1337 0.7952 -0.3962 -0.4591 -0.0023 -0.0012 0.0035 -1.226 -0.656 1.882 -0.438 -0.234 0.672 -0.409 -0.219 0.628 16 H 1 0.2897 0.521 0.8029 -0.5099 0.7939 -0.3312 0.81 0.3134 -0.4956 -0.0023 -0.0011 0.0033 -1.208 -0.573 1.781 -0.431 -0.205 0.636 -0.403 -0.191 0.594 17 H 1 0.6936 -0.4733 0.5431 0.2862 0.8729 0.3952 -0.6611 -0.1186 0.7409 -0.0139 -0.012 0.0259 -1.866 -1.606 3.472 -0.666 -0.573 1.239 -0.623 -0.536 1.158 18 C 13 -0.1915 0.8442 -0.5006 0.8514 0.3966 0.3432 -0.4883 0.3605 0.7947 -0.0078 -0.0022 0.01 -4.165 -1.157 5.322 -1.486 -0.413 1.899 -1.389 -0.386 1.775 19 H 1 0.2595 0.6768 0.6889 0.8107 -0.5404 0.2255 -0.5249 -0.4999 0.6889 -0.0065 -0.0031 0.0095 -3.457 -1.634 5.092 -1.234 -0.583 1.817 -1.153 -0.545 1.698 20 H 1 0.8071 -0.0451 0.5887 0.0577 0.9983 -0.0027 -0.5876 0.0361 0.8084 -0.0064 -0.0018 0.0082 -0.248 -0.068 0.316 -0.088 -0.024 0.113 -0.083 -0.023 0.105 21 N 14 0.9931 0.007 0.1174 -0.0063 1.0 -0.0057 -0.1174 0.0049 0.9931 -0.2206 -0.2125 0.4331 -37.772 -36.38 74.152 -13.478 -12.981 26.459 -12.599 -12.135 24.734 22 B 11 0.8994 -0.4226 0.1119 -0.2969 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-10-01T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-355.3384797 S2=0.752854 S2-1=0. 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