Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 14-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 52 53 286 (5D, 7F) def2SVP 90 90 C1[X(C9H18BN4)] C1[X(C9H18BN4)] UwB97XD def2SVP FTS #pwB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 174.93409999999997 0 2 AuxInfo=1/0/N:23,27,6,5,31,3,1,32,7,4;12,15,19,11/E:(1,2)(3,4)(9,10);(2,3)/CRV:3.3,4.3,5.2,6.3,7.4,8.1;1.3/rA:32nB4HC3NC3C3NHHHNC3HHCHHHCHHHCHHHCHHHC2N1/rB:s1;s1;s3;s4;s5;s3s6;s5;s6;s1;;s11;s12;s12;s11;s15;s15;s15;s11;s19;s19;s19;s7;s23;s23;s23;s4;s27;s27;s27;s1;s31;/rC:-.0864,-.8498,-1.4574;.2221,-.7008,-2.6282;1.0095,-.29,-.4775;1.4781,-.745,.7138;2.3414,.1785,1.2736;2.4141,1.2263,.4181;1.5922,.9255,-.649;2.8318,.0076,2.2271;2.9743,2.1544,.478;-1.112,.0095,-1.2531;-2.374,1.124,.5288;-2.4558,.8485,-.8369;-3.1942,.0863,-1.1069;-2.4505,1.7355,-1.4818;-1.4757,2.1785,.9226;-1.6261,3.0604,.2818;-1.6763,2.4786,1.9628;-.4059,1.8837,.8572;-2.3715,-.0177,1.4106;-2.625,.2928,2.4364;-3.1124,-.7563,1.0752;-1.3863,-.5265,1.4374;1.3367,1.7828,-1.7872;1.7153,1.3214,-2.7094;.255,1.9373,-1.8973;1.8338,2.7468,-1.6258;1.1943,-2.0482,1.2931;.1193,-2.1756,1.4652;1.5242,-2.8471,.6171;1.7316,-2.1269,2.2457;-.6647,-2.2685,-1.1185;-1.1472,-3.2864,-.834; /usr/local/CompChem/Gaussian/g16/g16 Output=e12_TMA_TS.log chk=e12_TMA_TS.chk Mem=24000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 11 1 12 14 12 12 14 1 1 1 14 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 14 11.0093053 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 3 1 0 2 0 0 2 1 1 1 2 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 3 4 4 5 5 6 6 7 10 11 11 11 12 12 15 15 15 19 19 19 23 23 23 27 27 27 31 2 3 10 31 4 7 5 27 6 8 7 9 23 12 12 15 19 13 14 16 17 18 20 21 22 24 25 26 28 29 30 32 1.2199 1.573 1.3535 1.569 1.3587 1.3588 1.3825 1.4541 1.3547 1.0857 1.3801 1.0857 1.4477 1.638 1.3956 1.4401 1.4427 1.095 1.0967 1.1005 1.1011 1.1116 1.1013 1.0986 1.1092 1.0985 1.0982 1.0965 1.0961 1.0973 1.0965 1.1619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 10 1 1 4 3 3 5 4 4 6 5 5 7 3 3 6 12 12 15 10 10 10 11 11 13 11 11 11 16 16 17 11 11 11 20 20 21 7 7 7 24 24 25 4 4 4 28 28 29 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 3 10 31 10 31 31 4 7 7 5 27 27 6 8 8 7 9 9 6 23 23 15 19 19 11 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 112.2205 105.003 114.2661 102.0015 116.3625 105.1955 131.8594 122.5842 105.2041 110.2884 125.5999 123.9993 107.1246 122.1771 130.6972 106.7225 130.8487 122.4287 110.6604 123.5892 125.7274 116.6645 116.2315 114.2813 107.5591 97.7001 105.1229 114.7278 114.5496 114.9103 110.0147 110.1374 112.9589 107.8592 108.0507 107.6543 110.2324 110.1352 112.2904 108.5858 108.138 107.3389 110.5184 109.6367 108.959 108.3201 109.6703 109.7251 110.9866 110.395 108.3502 107.8729 109.6184 109.6089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A55 A56 A57 A58 1 1 1 1 10 31 10 31 12 32 12 32 9 13 9 13 -1 -1 -2 -2 184.1988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.7733 189.4818 181.5204 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 2 2 10 10 31 31 2 2 2 3 3 3 31 31 31 1 1 7 7 1 1 4 4 3 3 27 27 3 3 3 5 5 5 4 4 8 8 5 5 9 9 3 3 3 6 6 6 15 15 15 19 19 19 12 12 12 19 19 19 12 12 12 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 12 12 12 12 12 12 12 12 12 4 4 4 4 7 7 7 7 5 5 5 5 27 27 27 27 27 27 6 6 6 6 7 7 7 7 23 23 23 23 23 23 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 4 7 4 7 4 7 11 13 14 11 13 14 11 13 14 5 27 5 27 6 23 6 23 6 8 6 8 28 29 30 28 29 30 7 9 7 9 3 23 3 23 24 25 26 24 25 26 10 13 14 10 13 14 16 17 18 16 17 18 20 21 22 20 21 22 -141.949 45.9325 106.1669 -65.9515 -7.6883 -179.8068 -153.1857 89.3724 -29.3196 -33.8018 -151.2437 90.0643 86.4324 -31.0094 -149.7015 -173.1291 10.6119 -0.0057 -176.2648 173.9805 -4.3651 0.0557 -178.2899 -0.0461 -179.7076 176.2849 -3.3765 -60.8239 58.7349 178.771 123.4094 -117.0319 3.0043 0.0777 179.9157 179.6998 -0.4623 -0.085 178.2174 -179.9398 -1.6374 -66.1157 53.2168 173.3144 115.7913 -124.8763 -4.7786 76.2434 -176.2718 -40.2038 -63.2584 44.2264 -179.7056 46.9541 165.7188 -73.8736 -172.7689 -54.0043 66.4034 -162.064 -42.2669 77.2946 57.4806 177.2777 -63.1608 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 300 A 286 A 476 300 914.4911395847 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 5 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04252 0.00063 0.00140 0.00166 0.00201 0.00363 0.00520 0.00716 0.00746 0.00943 0.01015 0.01199 0.01391 0.01831 0.01990 0.03066 0.03418 0.03511 0.03801 0.03971 0.04685 0.04829 0.05162 0.05892 0.05920 0.05956 0.05995 0.06011 0.06070 0.06078 0.06130 0.06508 0.07293 0.08130 0.08732 0.10115 0.10234 0.10611 0.11084 0.11803 0.12747 0.13331 0.13398 0.13462 0.15416 0.15917 0.16875 0.17030 0.17099 0.17828 0.17942 0.18026 0.18675 0.20078 0.20656 0.21110 0.22249 0.22303 0.23063 0.24309 0.27515 0.29563 0.32168 0.33044 0.33964 0.34126 0.34359 0.34481 0.34863 0.34919 0.34976 0.35106 0.35335 0.35454 0.35464 0.35705 0.36179 0.37759 0.38312 0.38449 0.38923 0.39752 0.40415 0.43003 0.44453 0.45219 0.47251 0.53604 0.58684 1.26714 6.842092865e-12 0.00000000e+00 Linear search 1 2 0.00039460 0.00000008 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.30331 2.96362 2.58095 2.96212 2.57046 2.57057 2.61280 2.74678 2.55966 2.05165 2.60846 2.05162 2.73474 3.03344 2.63887 2.72180 2.72612 2.06994 2.07286 2.07955 2.08065 2.10053 2.08107 2.07615 2.09634 2.07609 2.07567 2.07222 2.07162 2.07384 2.07217 2.19573 1.96947 1.81690 1.99917 1.77546 2.03755 1.82733 2.29753 2.14336 1.83539 1.92466 2.19121 2.16510 1.87033 2.13215 2.28069 1.86340 2.28330 2.13648 1.93100 2.15768 2.19410 2.03452 2.02627 1.99352 1.88867 1.71754 1.82663 1.99921 1.99627 1.99990 1.92008 1.92216 1.97117 1.88253 1.88616 1.87908 1.92408 1.92203 1.95958 1.89465 1.88654 1.87507 1.92953 1.91524 1.90170 1.89033 1.91333 1.91369 1.93749 1.92707 1.89149 1.88242 1.91251 1.91288 3.22315 3.08483 3.29113 3.16610 -2.52781 0.75949 1.81907 -1.17682 -0.15754 3.12976 -2.63227 1.59627 -0.46842 -0.54707 -2.60173 1.61677 1.55723 -0.49743 -2.56211 -3.01536 0.19560 -0.00054 -3.07276 3.03016 -0.08240 0.00123 -3.11134 -0.00034 -3.13564 3.07313 -0.06217 -1.06358 1.02319 3.11847 2.15657 -2.03984 0.05544 0.00107 3.14024 3.13564 -0.00838 -0.00146 3.11037 -3.14088 -0.02905 -1.14703 0.93692 3.03239 2.02801 -2.17122 -0.07575 1.31605 -3.07114 -0.71210 -1.11149 0.78450 -3.13964 0.82407 2.89684 -1.28493 -3.01842 -0.94564 1.15578 -2.83501 -0.74484 1.34370 1.00404 3.09421 -1.10044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 0.00004 0.00006 0.00008 0.00006 2.30331 2.96363 2.58098 2.96211 2.57046 2.57058 2.61280 2.74678 2.55965 2.05165 2.60846 2.05162 2.73474 3.03340 2.63887 2.72180 2.72612 2.06994 2.07287 2.07955 2.08065 2.10053 2.08107 2.07615 2.09633 2.07609 2.07567 2.07222 2.07161 2.07384 2.07217 2.19573 1.96948 1.81690 1.99919 1.77543 2.03755 1.82732 2.29756 2.14334 1.83539 1.92466 2.19123 2.16507 1.87033 2.13215 2.28069 1.86340 2.28330 2.13648 1.93100 2.15768 2.19410 2.03452 2.02627 1.99351 1.88865 1.71751 1.82670 1.99922 1.99626 1.99989 1.92008 1.92215 1.97117 1.88253 1.88616 1.87908 1.92408 1.92204 1.95957 1.89466 1.88655 1.87505 1.92953 1.91523 1.90170 1.89034 1.91333 1.91370 1.93750 1.92708 1.89148 1.88244 1.91250 1.91286 3.22310 3.08480 3.29127 3.16613 -2.52761 0.75967 1.81928 -1.17663 -0.15730 3.12998 -2.63275 1.59581 -0.46891 -0.54754 -2.60217 1.61629 1.55672 -0.49791 -2.56263 -3.01539 0.19569 -0.00055 -3.07266 3.03019 -0.08237 0.00124 -3.11132 -0.00033 -3.13564 3.07303 -0.06227 -1.06333 1.02348 3.11873 2.15695 -2.03944 0.05582 0.00107 3.14022 3.13564 -0.00839 -0.00146 3.11035 -3.14087 -0.02906 -1.14704 0.93691 3.03238 2.02801 -2.17122 -0.07575 1.31621 -3.07103 -0.71201 -1.11132 0.78462 -3.13954 0.82408 2.89686 -1.28492 -3.01842 -0.94564 1.15577 -2.83497 -0.74477 1.34374 1.00410 3.09429 -1.10038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001320 0.000395 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.366023e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 3 4 4 5 5 6 6 7 10 11 11 11 12 12 15 15 15 19 19 19 23 23 23 27 27 27 31 2 3 10 31 4 7 5 27 6 8 7 9 23 12 12 15 19 13 14 16 17 18 20 21 22 24 25 26 28 29 30 32 1.2189 1.5683 1.3658 1.5675 1.3602 1.3603 1.3826 1.4535 1.3545 1.0857 1.3803 1.0857 1.4472 1.6052 1.3964 1.4403 1.4426 1.0954 1.0969 1.1005 1.101 1.1116 1.1013 1.0987 1.1093 1.0986 1.0984 1.0966 1.0963 1.0974 1.0965 1.1619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 10 1 1 4 3 3 5 4 4 6 5 5 7 3 3 6 12 12 15 10 10 10 11 11 13 11 11 11 16 16 17 11 11 11 20 20 21 7 7 7 24 24 25 4 4 4 28 28 29 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 3 10 31 10 31 31 4 7 7 5 27 27 6 8 8 7 9 9 6 23 23 15 19 19 11 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 112.8426 104.1008 114.5438 101.7262 116.7432 104.6982 131.6388 122.8056 105.1601 110.2748 125.5472 124.0509 107.162 122.1631 130.6737 106.7649 130.8234 122.4115 110.6381 123.626 125.7127 116.5696 116.097 114.2201 108.213 98.4078 104.6579 114.5463 114.3781 114.5856 110.0122 110.1315 112.9397 107.8608 108.0691 107.6634 110.2414 110.1242 112.2759 108.5555 108.0907 107.4334 110.5538 109.7351 108.9594 108.3082 109.6255 109.6466 111.01 110.4132 108.3743 107.8548 109.5789 109.5997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 A56 A57 1 1 1 10 31 10 12 32 12 9 13 9 -1 -1 -2 184.6728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.7475 188.5681 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 2 2 10 10 31 31 2 2 2 3 3 3 31 31 31 1 1 7 7 1 1 4 4 3 3 27 27 3 3 3 5 5 5 4 4 8 8 5 5 9 9 3 3 3 6 6 6 15 15 15 19 19 19 12 12 12 19 19 19 12 12 12 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 12 12 12 12 12 12 12 12 12 4 4 4 4 7 7 7 7 5 5 5 5 27 27 27 27 27 27 6 6 6 6 7 7 7 7 23 23 23 23 23 23 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 4 7 4 7 4 7 11 13 14 11 13 14 11 13 14 5 27 5 27 6 23 6 23 6 8 6 8 28 29 30 28 29 30 7 9 7 9 3 23 3 23 24 25 26 24 25 26 10 13 14 10 13 14 16 17 18 16 17 18 20 21 22 20 21 -144.8326 43.5157 104.2249 -67.4268 -9.0265 179.3218 -150.8177 91.4593 -26.8385 -31.3449 -149.0679 92.6343 89.2225 -28.5005 -146.7983 -172.7675 11.2073 -0.0312 -176.0563 173.6156 -4.7214 0.0705 -178.2666 -0.0193 -179.6588 176.0774 -3.562 -60.9388 58.6243 178.6751 123.5624 -116.8745 3.1764 0.0611 179.9222 179.6587 -0.4802 -0.0838 178.2108 -179.9593 -1.6647 -65.7202 53.6816 173.743 116.1965 -124.4017 -4.3403 75.4042 -175.9634 -40.8002 -63.6838 44.9485 -179.8883 47.2155 165.9769 -73.6209 -172.9426 -54.1811 66.2211 -162.4342 -42.676 76.9881 57.5271 177.2853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0281976552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.93409999999997 AuxInfo=1/0/N:23,27,6,5,31,3,1,32,7,4;12,15,19,11/E:(1,2)(3,4)(9,10);(2,3)/CRV:3.3,4.3,5.2,6.3,7.4,8.1;1.3/rA:32nB4HC3NC3C3NHHHNC3HHCHHHCHHHCHHHCHHHC2N1/rB:s1;s1;s3;s4;s5;s3s6;s5;s6;s1;;s11;s12;s12;s11;s15;s15;s15;s11;s19;s19;s19;s7;s23;s23;s23;s4;s27;s27;s27;s1;s31;/rC:-.0864,-.8499,-1.4574;.2221,-.7008,-2.6282;1.0095,-.29,-.4775;1.4781,-.745,.7138;2.3414,.1785,1.2736;2.4141,1.2263,.4181;1.5922,.9255,-.649;2.8318,.0077,2.2271;2.9743,2.1544,.478;-1.112,.0095,-1.2531;-2.374,1.124,.5288;-2.4558,.8485,-.8369;-3.1942,.0863,-1.1069;-2.4505,1.7355,-1.4818;-1.4757,2.1785,.9226;-1.6261,3.0604,.2818;-1.6763,2.4786,1.9628;-.4059,1.8837,.8572;-2.3715,-.0177,1.4106;-2.625,.2928,2.4364;-3.1124,-.7563,1.0752;-1.3863,-.5265,1.4374;1.3367,1.7828,-1.7872;1.7153,1.3214,-2.7094;.255,1.9373,-1.8973;1.8338,2.7468,-1.6257;1.1943,-2.0482,1.2931;.1193,-2.1756,1.4652;1.5242,-2.8471,.6171;1.7316,-2.1269,2.2457;-.6647,-2.2685,-1.1185;-1.1472,-3.2864,-.834; 0.000000 1.219934 0.000000 1.573045 2.326831 0.000000 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1.098552 1.786290 0.000000 3.189635 4.375627 3.076102 2.962387 3.797274 4.307423 3.915688 4.324471 5.207852 2.757010 2.127298 2.864735 3.180785 3.843299 2.754964 3.776064 3.064468 2.665850 1.109153 1.789849 1.778566 0.000000 3.010789 2.849189 2.473608 3.558734 3.598836 2.516671 1.447671 4.636842 2.819663 3.070233 4.423438 4.019871 4.885662 3.799826 3.925408 3.832943 4.860519 3.168522 5.217144 5.979418 5.868058 4.810943 0.000000 3.086765 2.515059 2.841861 4.005607 4.190814 3.206061 2.101745 5.228886 3.526801 3.440333 5.219870 4.596558 5.310022 4.362632 4.910023 4.810073 5.888265 4.187647 5.955667 6.809938 6.476592 5.498219 1.098523 0.000000 2.842281 2.737680 2.747028 3.938140 4.183491 3.244759 2.090563 5.232029 3.617126 2.449606 3.668657 3.107861 3.993477 2.744684 3.317440 3.090100 4.350119 2.833224 4.654401 5.457106 5.237416 4.459217 1.098237 1.780817 0.000000 4.080579 3.935484 3.349622 4.218125 3.906446 2.612666 2.080767 4.831467 2.465252 4.038497 4.998029 4.756713 5.712023 4.404363 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AuxInfo=1/0/N:23,27,6,5,31,3,1,32,7,4;12,15,19,11/E:(1,2)(3,4)(9,10);(2,3)/CRV:3.3,4.3,5.2,6.3,7.4,8.1;1.3/rA:32nB4HC3NC3C3NHHHNC3HHCHHHCHHHCHHHCHHHC2N1/rB:s1;s1;s3;s4;s5;s3s6;s5;s6;s1;;s11;s12;s12;s11;s15;s15;s15;s11;s19;s19;s19;s7;s23;s23;s23;s4;s27;s27;s27;s1;s31;/rC:-.076,.8714,1.448;.2059,.703,2.6218;1.0085,.2952,.4727;1.4623,.7308,-.7334;2.3164,-.2033,-1.2898;2.3987,-1.238,-.4195;1.5921,-.92,.6545;2.7948,-.0482,-2.252;2.9567,-2.1677,-.4731;-1.1231,.0216,1.232;-2.3758,-1.1266,-.5117;-2.456,-.7821,.8392;-3.1878,.0006,1.0666;-2.4759,-1.6384,1.5244;-1.4925,-2.2133,-.848;-1.6617,-3.0608,-.1668;-1.6916,-2.5598,-1.874;-.4185,-1.9328,-.7892;-2.3448,-.0278,-1.446;-2.5953,-.3814,-2.4584;-3.0752,.7386,-1.1526;-1.3495,.4604,-1.4881;1.3513,-1.7601,1.808;1.7369,-1.2833,2.7196;.2716,-1.9192,1.9321;1.8512,-2.7244,1.6571;1.1763,2.0269,-1.3259;.0995,2.1571,-1.4856;1.5185,2.8337,-.6653;1.7006,2.091,-2.2868;-.6424,2.2939,1.112;-1.1173,3.3164,.8308; 0.6848755 0.6082628 0.4676070 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= 300 300 300 300 300 MxSgAt= 32 MxSgA2= 32. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 300 300 300 300 300 MxSgAt= 32 MxSgA2= 32. 1 0.7598 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to 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. 9614 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 2.48D-14 1.01D-09 XBig12= 1.48D-01 1.12D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.48D-14 1.01D-09 XBig12= 2.15D-02 3.84D-02. 93 vectors produced by pass 2 Test12= 2.48D-14 1.01D-09 XBig12= 8.01D-04 5.84D-03. 93 vectors produced by pass 3 Test12= 2.48D-14 1.01D-09 XBig12= 2.46D-05 1.03D-03. 93 vectors produced by pass 4 Test12= 2.48D-14 1.01D-09 XBig12= 4.35D-07 7.32D-05. 93 vectors produced by pass 5 Test12= 2.48D-14 1.01D-09 XBig12= 4.38D-09 4.74D-06. 93 vectors produced by pass 6 Test12= 2.48D-14 1.01D-09 XBig12= 3.60D-11 5.88D-07. 49 vectors produced by pass 7 Test12= 2.48D-14 1.01D-09 XBig12= 2.61D-13 3.77D-08. 7 vectors produced by pass 8 Test12= 2.48D-14 1.01D-09 XBig12= 2.46D-15 3.64D-09. 1 vectors produced by pass 9 Test12= 2.48D-14 1.01D-09 XBig12= 4.61D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 708 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 157.271 -8.634 165.925 -10.318 -9.567 146.818 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 B H C N C C N H H H N C H H C H H H C H H H C H H H C H H H C N 11 1 13 14 13 13 14 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 14 0.08782 -0.00496 -0.01211 0.01883 -0.00078 -0.00092 0.01277 -0.00010 -0.00014 -0.02322 0.05472 0.25610 -0.00495 -0.00427 -0.00120 0.00097 0.00039 0.00369 -0.00124 0.00071 0.00071 0.00425 -0.00204 0.00116 0.00056 0.00007 -0.00031 0.00087 0.00090 0.00002 -0.02035 0.01088 125.96694 -22.17505 -13.60897 6.08438 -0.87342 -1.03788 4.12514 -0.46115 -0.63753 -103.81193 17.68081 287.90517 -22.13086 -19.10274 -1.34377 4.32110 1.74369 16.49144 -1.39269 3.16515 3.17871 18.99819 -2.28891 5.19338 2.51865 0.30799 -0.34724 3.88081 4.03950 0.09192 -22.87477 3.51500 44.94814 -7.91261 -4.85602 2.17106 -0.31166 -0.37034 1.47195 -0.16455 -0.22749 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-0.0567 -0.0522 0.109 -2.188 -2.015 4.203 -0.781 -0.719 1.5 -0.73 -0.672 1.402 4 N 14 -0.2898 0.7774 -0.5583 0.6968 -0.2286 -0.6799 0.6562 0.586 0.4754 -0.0069 -0.003 0.0099 -0.924 -0.406 1.33 -0.33 -0.145 0.474 -0.308 -0.135 0.443 5 C 13 0.0498 -0.6185 0.7842 -0.4354 0.6932 0.5743 0.8988 0.3701 0.2348 -0.0056 -0.0025 0.0082 -0.756 -0.34 1.096 -0.27 -0.121 0.391 -0.252 -0.114 0.366 6 C 13 -0.1491 -0.6121 0.7766 -0.5474 0.7052 0.4507 0.8235 0.3579 0.4402 -0.0499 -0.0451 0.095 -1.925 -1.74 3.665 -0.687 -0.621 1.308 -0.642 -0.58 1.223 7 N 14 -0.5358 0.7638 -0.3598 0.5254 0.6353 0.566 -0.6609 -0.1142 0.7417 -0.0016 -0.001 0.0026 -0.846 -0.552 1.399 -0.302 -0.197 0.499 -0.282 -0.184 0.467 8 H 1 0.1352 -0.0937 0.9864 0.6363 0.7714 -0.014 0.7595 -0.6295 -0.1639 -0.0016 -8.0E-4 0.0024 -0.836 -0.438 1.274 -0.298 -0.156 0.455 -0.279 -0.146 0.425 9 H 1 -0.4929 0.8154 -0.3036 -0.319 0.1553 0.935 0.8095 0.5577 0.1835 -0.0579 -0.0563 0.1142 -30.872 -30.043 60.915 -11.016 -10.72 21.736 -10.298 -10.021 20.319 10 H 1 -0.2076 -0.3148 0.9262 -0.4945 0.8507 0.1783 0.844 0.421 0.3323 -0.2105 -0.2095 0.42 -8.119 -8.081 16.2 -2.897 -2.883 5.781 -2.708 -2.695 5.404 11 N 14 -0.307 0.092 0.9473 -0.3993 0.891 -0.2159 0.8639 0.4446 0.2368 -0.3592 -0.3478 0.7071 -48.204 -46.677 94.881 -17.2 -16.655 33.856 -16.079 -15.57 31.649 12 C 13 -0.0249 -0.3349 0.9419 0.6672 0.6961 0.2651 0.7445 -0.635 -0.2061 -0.0439 -0.0073 0.0512 -23.447 -3.872 27.319 -8.366 -1.382 9.748 -7.821 -1.292 9.113 13 H 1 -0.4157 0.5247 0.7429 0.9052 0.1594 0.394 0.0883 0.8363 -0.5412 -0.0446 -0.0064 0.051 -23.797 -3.42 27.217 -8.491 -1.22 9.712 -7.938 -1.141 9.078 14 H 1 0.8248 0.5444 -0.1526 0.3724 -0.32 0.8712 -0.4254 0.7754 0.4667 -0.0103 -0.0056 0.0159 -1.38 -0.747 2.128 -0.493 -0.267 0.759 -0.46 -0.249 0.71 15 C 13 -0.4855 -0.385 0.7849 0.8217 0.1057 0.5601 -0.2986 0.9168 0.265 -0.0053 -0.0043 0.0096 -2.812 -2.308 5.12 -1.003 -0.824 1.827 -0.938 -0.77 1.708 16 H 1 -0.1783 0.7079 -0.6835 0.941 0.3256 0.0918 -0.2876 0.6268 0.7242 -0.0048 -0.0034 0.0082 -2.572 -1.795 4.367 -0.918 -0.64 1.558 -0.858 -0.599 1.457 17 H 1 0.0606 0.7742 -0.63 0.6882 0.4248 0.5882 0.723 -0.4692 -0.507 -0.0051 -0.0029 0.008 -2.719 -1.566 4.284 -0.97 -0.559 1.529 -0.907 -0.522 1.429 18 H 1 0.9753 -0.1408 -0.17 0.2177 0.7415 0.6347 0.0367 -0.656 0.7539 -0.0108 -0.0054 0.0163 -1.453 -0.731 2.184 -0.518 -0.261 0.779 -0.485 -0.244 0.729 19 C 13 -0.5072 0.7919 0.3401 0.8528 0.5181 0.0655 0.1243 -0.3232 0.9381 -0.0047 -0.0035 0.0081 -2.496 -1.85 4.346 -0.891 -0.66 1.551 -0.832 -0.617 1.45 20 H 1 0.7699 -0.1481 -0.6207 0.5304 0.6895 0.4933 -0.3549 0.709 -0.6094 -0.0054 -0.0041 0.0095 -2.897 -2.182 5.08 -1.034 -0.779 1.813 -0.966 -0.728 1.694 21 H 1 -0.4805 0.7877 0.3856 0.8251 0.2569 0.5032 -0.2973 -0.56 0.7733 -0.0052 -0.0025 0.0077 -2.77 -1.323 4.093 -0.989 -0.472 1.461 -0.924 -0.441 1.365 22 H 1 0.1445 0.6232 0.7686 0.6806 0.5012 -0.5343 0.7182 -0.6003 0.3517 -0.0027 -0.0012 0.004 -0.367 -0.165 0.532 -0.131 -0.059 0.19 -0.122 -0.055 0.177 23 C 13 -0.0941 0.762 0.6406 0.7314 0.4895 -0.4748 0.6754 -0.4239 0.6034 -0.002 -0.0013 0.0033 -1.084 -0.673 1.757 -0.387 -0.24 0.627 -0.362 -0.225 0.586 24 H 1 -0.1738 0.3917 0.9035 0.6825 0.7093 -0.1762 0.7099 -0.586 0.3906 -0.0042 -0.0018 0.0061 -2.254 -0.986 3.24 -0.804 -0.352 1.156 -0.752 -0.329 1.081 25 H 1 -0.0294 0.3914 0.9198 0.7711 0.5944 -0.2282 -0.636 0.7025 -0.3193 -0.0018 -9.0E-4 0.0027 -0.941 -0.493 1.434 -0.336 -0.176 0.512 -0.314 -0.164 0.478 26 H 1 0.1579 0.706 0.6904 0.9206 -0.358 0.1556 -0.3571 -0.6111 0.7064 -0.0025 -2.0E-4 0.0027 -0.336 -0.03 0.366 -0.12 -0.011 0.13 -0.112 -0.01 0.122 27 C 13 -0.1181 0.6929 0.7113 0.9588 -0.1067 0.2632 0.2583 0.7131 -0.6518 -0.0019 -8.0E-4 0.0027 -1.031 -0.404 1.435 -0.368 -0.144 0.512 -0.344 -0.135 0.479 28 H 1 0.5701 0.1522 0.8073 0.7059 -0.5935 -0.3866 0.4203 0.7903 -0.4458 -0.0018 -0.0011 0.0029 -0.973 -0.6 1.573 -0.347 -0.214 0.561 -0.325 -0.2 0.525 29 H 1 -0.0559 0.7914 0.6087 0.9112 -0.2088 0.3552 -0.4082 -0.5745 0.7095 -0.0014 -0.0011 0.0024 -0.731 -0.563 1.295 -0.261 -0.201 0.462 -0.244 -0.188 0.432 30 H 1 0.8769 0.4774 0.0558 -0.129 0.122 0.9841 -0.463 0.8702 -0.1686 -0.0148 -0.0038 0.0185 -1.98 -0.503 2.483 -0.707 -0.18 0.886 -0.66 -0.168 0.828 31 C 13 2.02558575e+00 -2.45307336e+00 -1.46647634e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 5 1 6 7 6 6 7 1 1 1 7 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 7 -0.001391216 0.001162554 0.000267390 -0.000002262 -0.000002110 -0.000002457 0.000005599 0.000005088 -0.000003340 -0.000000040 0.000001165 0.000000815 0.000006325 0.000004492 0.000003775 -0.000006076 -0.000000469 0.000004542 -0.000002335 -0.000011543 0.000005030 -0.000002519 -0.000003311 0.000000111 0.000002483 -0.000001959 0.000000170 0.004165467 -0.002893576 -0.001139106 -0.000003414 0.000014834 -0.000002980 -0.002784323 0.001729905 0.000863815 0.000001178 -0.000000958 -0.000004580 0.000002902 0.000003272 0.000004392 0.000000746 0.000006272 0.000002911 -0.000001011 -0.000000866 0.000001230 -0.000000543 -0.000001989 0.000001333 0.000000729 -0.000001951 0.000003389 0.000008314 -0.000004719 -0.000000726 -0.000002726 -0.000001979 0.000001519 -0.000001164 -0.000000910 -0.000000530 -0.000003246 0.000001489 -0.000001057 -0.000004921 0.000004178 -0.000009467 0.000001418 0.000002340 0.000004779 0.000009357 0.000006461 0.000003490 0.000000905 -0.000000402 0.000001541 -0.000000878 -0.000013411 -0.000001386 0.000001719 0.000001768 -0.000002962 0.000001417 0.000005561 0.000002380 -0.000001663 -0.000002683 -0.000001747 -0.000003487 -0.000014920 0.000000528 0.000003266 0.000008378 -0.000002803 0.004165467 0.000660437 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7608 0.7607 0.7607 open 1 1 1 -596.954423111462 -596.954427666922 -0.000004555460 -596.954427931188 -0.000000264266 -596.954427935863 -0.000000004675 -596.954427943232 -0.000000007369 -596.954427943502 -0.000000000270 -596.954427943554 -0.000000000052 -596.954427943564 -0.000000000010 -596.954427944 8 0.7608 5.902439726955e+02 -3.211189507282e+03 1.109470031069e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145540282 LenY= 3145449841 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. 0.7608 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 B H C N C C N H H H N C H H C H H H C H H H C H H H C H H H C N 11 1 13 14 13 13 14 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 14 0.08960 -0.00534 -0.01269 0.02116 -0.00098 -0.00114 0.01523 -0.00013 -0.00017 -0.02512 0.05169 0.25055 -0.00455 -0.00400 -0.00127 0.00090 0.00039 0.00354 -0.00120 0.00068 0.00066 0.00406 -0.00245 0.00131 0.00069 0.00007 -0.00066 0.00103 0.00107 0.00002 -0.02246 0.01201 128.51313 -23.87087 -14.26297 6.83818 -1.10559 -1.27598 4.92027 -0.57881 -0.74079 -112.30141 16.70233 281.66953 -20.33631 -17.86834 -1.43062 4.04426 1.73446 15.82627 -1.35181 3.03892 2.96682 18.13275 -2.75029 5.87216 3.10172 0.32615 -0.73997 4.59491 4.80409 0.10630 -25.25252 3.88180 45.85668 -8.51772 -5.08938 2.44003 -0.39450 -0.45530 1.75568 -0.20654 -0.26433 -40.07193 5.95981 100.50669 -7.25650 -6.37587 -0.51048 1.44309 0.61890 5.64721 -0.48236 1.08436 1.05864 6.47022 -0.98137 2.09533 1.10677 0.11638 -0.26404 1.63958 1.71422 0.03793 -9.01073 1.38512 42.86737 -7.96246 -4.75761 2.28097 -0.36879 -0.42562 1.64123 -0.19307 -0.24710 -37.45972 5.57130 93.95484 -6.78346 -5.96024 -0.47720 1.34902 0.57855 5.27907 -0.45091 1.01367 0.98963 6.04843 -0.91740 1.95874 1.03462 0.10879 -0.24683 1.53270 1.60247 0.03546 -8.42333 1.29483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.048745 -0.001597 -0.008970 0.038148 0.002699 0.006544 0.059319 0.000310 0.000929 0.060209 0.231275 0.428660 0.023407 -0.011740 -0.004805 -0.003257 -0.002363 0.002552 -0.009949 -0.003399 -0.003071 -0.001828 0.001004 0.000560 0.001440 0.000297 -0.000149 -0.000672 -0.000811 -0.000637 -0.008433 0.065798 0.009689 -0.008445 0.005313 -0.034843 -0.000991 -0.002319 -0.032893 -0.001437 0.000646 -0.007593 -0.092465 -0.137306 0.013789 0.018113 0.006602 0.007354 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-0.002233 -0.003325 0.001230 0.001421 0.003516 -0.001804 0.000997 0.001901 0.002181 0.000787 -0.001012 -0.000387 -0.001171 -0.001024 0.000608 0.021582 0.022269 0.001149 0.026369 0.043656 0.005733 0.002850 0.029219 -0.000125 0.000442 0.017333 0.080829 0.096989 0.015802 -0.040290 0.007426 0.002972 0.005767 0.003713 -0.010135 -0.003197 -0.005837 -0.004685 -0.002094 -0.001722 -0.002809 -0.001299 -0.002634 -0.002326 -0.001700 -0.001758 -0.004089 0.015344 -0.5434 0.763 -0.3501 -0.3507 0.1726 0.9205 0.7627 0.6229 0.1738 -0.0679 -0.0638 0.1318 -11.63 -10.931 22.561 -4.15 -3.9 8.05 -3.879 -3.646 7.525 1 B 11 -0.57 0.8077 0.1508 0.6673 0.5622 -0.4885 0.4794 0.1778 0.8594 -0.0128 -0.0018 0.0146 -6.83 -0.939 7.768 -2.437 -0.335 2.772 -2.278 -0.313 2.591 2 H 1 0.8533 -0.4868 -0.1868 -0.1735 -0.6028 0.7788 0.4917 0.6321 0.5988 -0.0279 -0.0216 0.0495 -3.74 -2.904 6.644 -1.334 -1.036 2.371 -1.247 -0.969 2.216 3 C 13 -0.3945 0.9075 -0.1443 -0.5625 -0.1143 0.8189 0.7267 0.4042 0.5555 -0.067 -0.0624 0.1294 -2.583 -2.406 4.989 -0.922 -0.859 1.78 -0.862 -0.803 1.664 4 N 14 -0.2772 0.7718 -0.5722 0.6905 -0.2541 -0.6772 0.6681 0.5828 0.4625 -0.0076 -0.0035 0.011 -1.018 -0.464 1.482 -0.363 -0.166 0.529 -0.34 -0.155 0.494 5 C 13 0.0497 -0.616 0.7862 -0.4612 0.684 0.5651 0.8859 0.3906 0.2501 -0.0063 -0.0028 0.0091 -0.845 -0.379 1.224 -0.302 -0.135 0.437 -0.282 -0.126 0.408 6 C 13 -0.1633 -0.5715 0.8042 -0.5448 0.7318 0.4094 0.8225 0.3713 0.4309 -0.0594 -0.0545 0.1139 -2.293 -2.102 4.395 -0.818 -0.75 1.568 -0.765 -0.701 1.466 7 N 14 -0.543 0.7589 -0.3595 0.5476 0.6446 0.5336 -0.6367 -0.0929 0.7655 -0.0017 -0.0011 0.0029 -0.917 -0.606 1.523 -0.327 -0.216 0.543 -0.306 -0.202 0.508 8 H 1 0.1313 -0.0916 0.9871 0.6739 0.7385 -0.0211 0.7271 -0.668 -0.1587 -0.0017 -9.0E-4 0.0026 -0.898 -0.49 1.388 -0.32 -0.175 0.495 -0.299 -0.163 0.463 9 H 1 -0.4538 0.8103 -0.3707 -0.3444 0.2242 0.9117 0.8219 0.5414 0.1773 -0.0596 -0.0579 0.1175 -31.782 -30.892 62.674 -11.34 -11.023 22.364 -10.601 -10.305 20.906 10 H 1 -0.2718 -0.1713 0.947 -0.4542 0.8903 0.0306 0.8484 0.4218 0.3198 -0.2001 -0.1988 0.3988 -7.716 -7.666 15.382 -2.753 -2.735 5.489 -2.574 -2.557 5.131 11 N 14 -0.3121 0.1419 0.9394 -0.3814 0.8869 -0.2607 0.8701 0.4397 0.2227 -0.3425 -0.3315 0.674 -45.964 -44.48 90.444 -16.401 -15.871 32.273 -15.332 -14.837 30.169 12 C 13 -0.0351 -0.2894 0.9566 0.6729 0.7008 0.2367 0.7389 -0.652 -0.1701 -0.0418 -0.0071 0.0488 -22.282 -3.771 26.053 -7.951 -1.346 9.296 -7.432 -1.258 8.69 13 H 1 -0.4104 0.5675 0.7138 0.9046 0.1543 0.3974 0.1154 0.8088 -0.5767 -0.0423 -0.0064 0.0488 -22.591 -3.429 26.02 -8.061 -1.223 9.284 -7.536 -1.144 8.679 14 H 1 0.8241 0.5302 -0.1995 0.3863 -0.2683 0.8825 -0.4144 0.8043 0.4259 -0.0097 -0.0053 0.015 -1.303 -0.712 2.015 -0.465 -0.254 0.719 -0.434 -0.238 0.672 15 C 13 -0.4536 -0.3286 0.8284 0.8473 0.1293 0.5152 -0.2763 0.9356 0.2197 -0.005 -0.0041 0.0091 -2.688 -2.167 4.855 -0.959 -0.773 1.733 -0.897 -0.723 1.62 16 H 1 0.1558 -0.6792 0.7173 0.9491 0.3041 0.0818 -0.2737 0.668 0.692 -0.0046 -0.0031 0.0078 -2.468 -1.678 4.146 -0.881 -0.599 1.479 -0.823 -0.56 1.383 17 H 1 0.0525 0.7224 -0.6894 0.701 0.465 0.5407 0.7112 -0.5117 -0.482 -0.005 -0.0025 0.0075 -2.669 -1.324 3.993 -0.952 -0.473 1.425 -0.89 -0.442 1.332 18 H 1 0.9682 -0.1817 -0.1717 0.2489 0.7642 0.595 0.0231 -0.6189 0.7851 -0.0103 -0.0051 0.0154 -1.38 -0.687 2.067 -0.492 -0.245 0.738 -0.46 -0.229 0.689 19 C 13 -0.495 0.8163 0.2978 0.8608 0.5073 0.0403 0.1181 -0.2763 0.9538 -0.0045 -0.0032 0.0077 -2.396 -1.733 4.129 -0.855 -0.618 1.473 -0.799 -0.578 1.377 20 H 1 0.7553 -0.2071 -0.6218 0.5566 0.7036 0.4418 -0.346 0.6797 -0.6467 -0.0052 -0.0038 0.009 -2.77 -2.052 4.822 -0.989 -0.732 1.721 -0.924 -0.684 1.609 21 H 1 -0.4493 0.8215 0.3511 0.8394 0.2536 0.4807 -0.3059 -0.5107 0.8035 -0.0051 -0.0021 0.0072 -2.731 -1.112 3.843 -0.974 -0.397 1.371 -0.911 -0.371 1.282 22 H 1 0.2139 0.6544 0.7253 0.7226 0.3936 -0.5683 0.6574 -0.6456 0.3886 -0.0028 -0.0011 0.0039 -0.382 -0.143 0.525 -0.136 -0.051 0.187 -0.127 -0.048 0.175 23 C 13 -0.0507 0.7916 0.609 0.7754 0.4155 -0.4755 0.6294 -0.4481 0.6348 -0.0021 -0.0013 0.0034 -1.12 -0.693 1.813 -0.4 -0.247 0.647 -0.374 -0.231 0.605 24 H 1 -0.1315 0.4392 0.8887 0.7457 0.6345 -0.2033 0.6532 -0.636 0.4109 -0.004 -0.0015 0.0055 -2.134 -0.813 2.947 -0.762 -0.29 1.052 -0.712 -0.271 0.983 25 H 1 -0.0364 0.4048 0.9137 0.8157 0.5402 -0.2068 -0.5773 0.7378 -0.3499 -0.0018 -0.001 0.0028 -0.985 -0.508 1.493 -0.352 -0.181 0.533 -0.329 -0.169 0.498 26 H 1 0.2163 0.6995 0.6811 0.9364 -0.3461 0.0581 -0.2763 -0.6253 0.7299 -0.0027 -3.0E-4 0.003 -0.361 -0.038 0.399 -0.129 -0.014 0.142 -0.12 -0.013 0.133 27 C 13 -0.0612 0.6987 0.7128 0.9815 -0.0875 0.17 0.1812 0.71 -0.6805 -0.002 -8.0E-4 0.0028 -1.065 -0.419 1.484 -0.38 -0.149 0.529 -0.355 -0.14 0.495 28 H 1 0.6001 0.1602 0.7837 0.6988 -0.5818 -0.4161 0.3893 0.7974 -0.4611 -0.002 -0.0012 0.0032 -1.068 -0.624 1.692 -0.381 -0.222 0.604 -0.356 -0.208 0.564 29 H 1 -0.057 0.8002 0.5971 0.927 -0.1797 0.3293 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1.91991 1.92617 1.93365 1.93927 1.94975 1.95882 1.96805 2.00016 2.01074 2.02764 2.05247 2.05770 2.06662 2.08722 2.09921 2.10582 2.10788 2.13255 2.13908 2.16419 2.18570 2.20395 2.21859 2.22772 2.25816 2.27704 2.29365 2.33237 2.35438 2.37217 2.37491 2.38644 2.39377 2.40624 2.41132 2.43377 2.44743 2.45009 2.47952 2.49007 2.50036 2.51145 2.53556 2.55423 2.59085 2.64714 2.66734 2.68316 2.72150 2.72661 2.72963 2.75763 2.76898 2.78988 2.79782 2.82468 2.83556 2.86697 2.87032 2.90938 2.92679 2.95003 2.96376 2.97447 2.98495 2.99317 3.00346 3.02321 3.03595 3.04846 3.08740 3.11370 3.15053 3.18893 3.19137 3.21177 3.27906 3.31152 3.42026 3.45947 3.56725 3.58181 -14.52762 -14.52715 -14.44854 -14.38474 -10.37166 -10.35904 -10.35788 -10.35778 -10.35063 -10.32660 -10.31947 -10.29959 -10.26710 -6.79617 -1.15896 -1.04427 -1.02321 -0.93264 -0.89906 -0.85817 -0.80536 -0.80175 -0.78268 -0.73039 -0.70545 -0.66280 -0.65418 -0.61117 -0.59883 -0.57521 -0.56401 -0.55528 -0.55510 -0.55411 -0.55113 -0.54094 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1.25920 1.27920 1.29028 1.30655 1.31913 1.33341 1.34553 1.36659 1.39053 1.42096 1.44837 1.49895 1.52836 1.56051 1.57711 1.58319 1.59274 1.59852 1.60818 1.61048 1.62666 1.64230 1.65006 1.66435 1.68736 1.69670 1.71188 1.72532 1.73752 1.75929 1.77968 1.78975 1.79947 1.81400 1.82706 1.84684 1.85858 1.86409 1.86911 1.87723 1.88171 1.89421 1.89916 1.90209 1.91505 1.92110 1.92708 1.93441 1.94038 1.95068 1.96137 1.97220 2.00152 2.01195 2.03333 2.05629 2.05911 2.07151 2.08957 2.09986 2.10706 2.10969 2.13312 2.14113 2.16567 2.18741 2.20838 2.22708 2.23134 2.26340 2.28230 2.29624 2.33339 2.36252 2.37326 2.37763 2.39078 2.39567 2.40930 2.41406 2.43995 2.44984 2.45132 2.48361 2.49046 2.50094 2.51501 2.53660 2.55584 2.59311 2.64798 2.67037 2.69203 2.72529 2.72926 2.73418 2.76002 2.77169 2.79468 2.80001 2.82647 2.83778 2.86871 2.87094 2.91249 2.93351 2.95181 2.96650 2.97482 2.98697 2.99707 3.01173 3.02599 3.03701 3.04959 3.08867 3.11594 3.15144 3.19414 3.19704 3.21273 3.28592 3.31738 3.42122 3.46041 3.56852 3.58221 2-A. 1.94379333e+00 -2.49440184e+00 -1.43830786e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9406 -6.3401 -3.6558 8.8302 -83.3135 -97.3278 -83.3307 3.0487 -0.3319 -11.5614 4.6772 -9.3372 4.6600 3.0487 -0.3319 -11.5614 23.8451 -91.4166 -26.1705 42.8535 -11.9851 -13.7756 11.6790 -12.2646 -20.8478 -0.9026 -1686.8738 -1649.7969 -807.1690 -52.0897 -23.3670 93.2657 -99.0147 0.6909 -45.6592 -517.9238 -373.8325 -371.4058 -23.5099 18.9975 8.1302 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -596.9544279 0.760752 0. 0.750058 8.754E-9 1.384E-6 3.4657894,-6.5803366,3.1145473,-2.3180756,0.1766353,-8.7929149 C01 [X(C9H18B1N4)] 1.9537863 2.459756 1.483719 0.000000939 0.000000685 -0.000001738 -0.000000277 0.000001832 -0.000000936 -0.000001395 0.000000541 -0.000000084 -0.000000154 -0.000002189 -0.000000377 -0.000000340 -0.000001568 -0.000000009 0.000000208 -0.000001367 0.000000894 0.000000196 0.000000784 0.000000843 -0.000000214 -0.000003022 0.000000005 0.000000642 -0.000001431 0.000002034 -0.000001324 0.000002002 -0.000000525 0.000000750 0.000000043 0.000001716 0.000000074 0.000001446 0.000000048 0.000000232 0.000002041 -0.000001374 0.000001217 0.000002688 0.000001701 0.000000361 -0.000000328 0.000001675 0.000000961 0.000000372 0.000002474 0.000000625 -0.000001177 0.000001941 0.000000553 -0.000000660 0.000001571 -0.000001170 -0.000000173 -0.000000683 0.000000060 -0.000001354 -0.000000036 -0.000000133 -0.000000128 -0.000000975 0.000000828 -0.000000704 -0.000001648 0.000000675 0.000001360 0.000001596 0.000000626 0.000001898 0.000001156 0.000000667 0.000001645 0.000001586 0.000000979 0.000000890 0.000002532 -0.000002018 -0.000001385 -0.000003165 0.000000041 -0.000001737 -0.000001253 0.000000643 -0.000000903 -0.000000529 -0.000001204 -0.000002744 -0.000002075 -0.000002085 0.000001606 -0.000003145 -0.000000963 0.000001038 -0.000003219 174.93409999999997 AuxInfo=1/0/N:23,27,6,5,31,3,1,32,7,4;12,15,19,11/E:(1,2)(3,4)(9,10);(2,3)/CRV:3.3,4.3,5.2,6.3,7.4,8.1;1.3/rA:32nB4HC3NC3C3NHHHNC3HHCHHHCHHHCHHHCHHHC2N1/rB:s1;s1;s3;s4;s5;s3s6;s5;s6;s1;;s11;s12;s12;s11;s15;s15;s15;s11;s19;s19;s19;s7;s23;s23;s23;s4;s27;s27;s27;s1;s31;/rC:-.0807,-.8445,-1.4689;.1991,-.6533,-2.6397;1.0075,-.2909,-.4846;1.4627,-.7519,.7114;2.3206,.1686,1.2846;2.4039,1.2203,.4351;1.5941,.9261,-.6434;2.8007,-.0071,2.2424;2.9645,2.1473,.506;-1.125,.0036,-1.2335;-2.3707,1.12,.5357;-2.4548,.8029,-.8217;-3.1893,.0269,-1.0631;-2.4738,1.6729,-1.4895;-1.4837,2.1974,.8918;-1.652,3.0588,.228;-1.6796,2.5238,1.9249;-.4106,1.9152,.825;-2.3407,.0026,1.4477;-2.588,.3365,2.4675;-3.0739,-.7557,1.1406;-1.3467,-.4891,1.4777;1.3531,1.7898,-1.7792;1.7353,1.3305,-2.7011;.2735,1.9543,-1.8976;1.8559,2.7496,-1.61;1.1744,-2.0588,1.2785;.0977,-2.1893,1.4379;1.513,-2.8531,.6011;1.7007,-2.1436,2.2368;-.6503,-2.2719,-1.1602;-1.1274,-3.2985,-.8986; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 90 C1[X(C9H18BN4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.93409999999997 AuxInfo=1/0/N:23,27,6,5,31,3,1,32,7,4;12,15,19,11/E:(1,2)(3,4)(9,10);(2,3)/CRV:3.3,4.3,5.2,6.3,7.4,8.1;1.3/rA:32nB4HC3NC3C3NHHHNC3HHCHHHCHHHCHHHCHHHC2N1/rB:s1;s1;s3;s4;s5;s3s6;s5;s6;s1;;s11;s12;s12;s11;s15;s15;s15;s11;s19;s19;s19;s7;s23;s23;s23;s4;s27;s27;s27;s1;s31;/rC:-.0807,-.8445,-1.4689;.1991,-.6533,-2.6397;1.0075,-.2909,-.4846;1.4627,-.7519,.7114;2.3206,.1686,1.2846;2.4039,1.2203,.4351;1.5941,.9261,-.6434;2.8007,-.0071,2.2424;2.9645,2.1473,.506;-1.125,.0036,-1.2335;-2.3707,1.12,.5357;-2.4548,.8029,-.8217;-3.1893,.0269,-1.0631;-2.4738,1.6729,-1.4895;-1.4837,2.1974,.8918;-1.652,3.0588,.228;-1.6796,2.5238,1.9249;-.4106,1.9152,.825;-2.3407,.0026,1.4477;-2.588,.3365,2.4675;-3.0739,-.7557,1.1406;-1.3467,-.4891,1.4777;1.3531,1.7898,-1.7792;1.7353,1.3305,-2.7011;.2735,1.9543,-1.8976;1.8559,2.7496,-1.61;1.1744,-2.0588,1.2785;.0977,-2.1893,1.4379;1.513,-2.8531,.6011;1.7007,-2.1436,2.2368;-.6503,-2.2719,-1.1602;-1.1274,-3.2985,-.8986; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 11 1 12 14 12 12 14 1 1 1 14 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 14 11.0093053 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 3 1 0 2 0 0 2 1 1 1 2 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 2 2.7500000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e12_TMA_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 3 4 4 5 5 6 6 7 10 11 11 11 12 12 15 15 15 19 19 19 23 23 23 27 27 27 31 2 3 10 31 4 7 5 27 6 8 7 9 23 12 12 15 19 13 14 16 17 18 20 21 22 24 25 26 28 29 30 32 1.2189 1.5683 1.3658 1.5675 1.3602 1.3603 1.3826 1.4535 1.3545 1.0857 1.3803 1.0857 1.4472 1.6052 1.3964 1.4403 1.4426 1.0954 1.0969 1.1005 1.101 1.1116 1.1013 1.0987 1.1093 1.0986 1.0984 1.0966 1.0963 1.0974 1.0965 1.1619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 10 1 1 4 3 3 5 4 4 6 5 5 7 3 3 6 12 12 15 10 10 10 11 11 13 11 11 11 16 16 17 11 11 11 20 20 21 7 7 7 24 24 25 4 4 4 28 28 29 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 3 10 31 10 31 31 4 7 7 5 27 27 6 8 8 7 9 9 6 23 23 15 19 19 11 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 112.8426 104.1008 114.5438 101.7262 116.7432 104.6982 131.6388 122.8056 105.1601 110.2748 125.5472 124.0509 107.162 122.1631 130.6737 106.7649 130.8234 122.4115 110.6381 123.626 125.7127 116.5696 116.097 114.2201 108.213 98.4078 104.6579 114.5463 114.3781 114.5856 110.0122 110.1315 112.9397 107.8608 108.0691 107.6634 110.2414 110.1242 112.2759 108.5555 108.0907 107.4334 110.5538 109.7351 108.9594 108.3082 109.6255 109.6466 111.01 110.4132 108.3743 107.8548 109.5789 109.5997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A55 A56 A57 A58 1 1 1 1 10 31 10 31 12 32 12 32 9 13 9 13 -1 -1 -2 -2 184.6728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.7475 188.5681 181.4039 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 2 2 10 10 31 31 2 2 2 3 3 3 31 31 31 1 1 7 7 1 1 4 4 3 3 27 27 3 3 3 5 5 5 4 4 8 8 5 5 9 9 3 3 3 6 6 6 15 15 15 19 19 19 12 12 12 19 19 19 12 12 12 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 12 12 12 12 12 12 12 12 12 4 4 4 4 7 7 7 7 5 5 5 5 27 27 27 27 27 27 6 6 6 6 7 7 7 7 23 23 23 23 23 23 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 4 7 4 7 4 7 11 13 14 11 13 14 11 13 14 5 27 5 27 6 23 6 23 6 8 6 8 28 29 30 28 29 30 7 9 7 9 3 23 3 23 24 25 26 24 25 26 10 13 14 10 13 14 16 17 18 16 17 18 20 21 22 20 21 22 -144.8326 43.5157 104.2249 -67.4268 -9.0265 179.3218 -150.8177 91.4593 -26.8385 -31.3449 -149.0679 92.6343 89.2225 -28.5005 -146.7983 -172.7675 11.2073 -0.0312 -176.0563 173.6156 -4.7214 0.0705 -178.2666 -0.0193 -179.6588 176.0774 -3.562 -60.9388 58.6243 178.6751 123.5624 -116.8745 3.1764 0.0611 179.9222 179.6587 -0.4802 -0.0838 178.2108 -179.9593 -1.6647 -65.7202 53.6816 173.743 116.1965 -124.4017 -4.3403 75.4042 -175.9634 -40.8002 -63.6838 44.9485 -179.8883 47.2155 165.9769 -73.6209 -172.9426 -54.1811 66.2211 -162.4342 -42.676 76.9881 57.5271 177.2853 -63.0506 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.04554 0.00063 0.00125 0.00195 0.00271 0.00354 0.00517 0.00705 0.00741 0.00915 0.00989 0.01202 0.01424 0.01828 0.02151 0.03055 0.03335 0.03531 0.03758 0.04074 0.04753 0.04844 0.05171 0.05902 0.05920 0.05970 0.05986 0.06000 0.06066 0.06112 0.06130 0.06502 0.07244 0.08039 0.08900 0.09857 0.10232 0.10604 0.10739 0.11431 0.12744 0.13312 0.13393 0.13450 0.15401 0.15946 0.16857 0.16904 0.17053 0.17814 0.17931 0.17996 0.18664 0.19985 0.20624 0.20983 0.22369 0.22397 0.23187 0.24460 0.27439 0.29731 0.32073 0.32986 0.33995 0.34130 0.34349 0.34465 0.34816 0.34879 0.34949 0.35058 0.35293 0.35446 0.35460 0.35651 0.36404 0.37787 0.38309 0.38452 0.38962 0.39689 0.40518 0.42817 0.44325 0.44973 0.46991 0.53792 0.58481 1.26569 R14 R3 D1 D2 A2 1 0.87106 -0.37615 0.11574 0.11498 0.09565 A25 R2 D52 A6 D49 Angle between quadratic step and forces= 81.49 degrees. 1 2 0.00040975 0.00000009 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.30331 2.96362 2.58095 2.96212 2.57046 2.57057 2.61280 2.74678 2.55966 2.05165 2.60846 2.05162 2.73474 3.03344 2.63887 2.72180 2.72612 2.06994 2.07286 2.07955 2.08065 2.10053 2.08107 2.07615 2.09634 2.07609 2.07567 2.07222 2.07162 2.07384 2.07217 2.19573 1.96947 1.81690 1.99917 1.77546 2.03755 1.82733 2.29753 2.14336 1.83539 1.92466 2.19121 2.16510 1.87033 2.13215 2.28069 1.86340 2.28330 2.13648 1.93100 2.15768 2.19410 2.03452 2.02627 1.99352 1.88867 1.71754 1.82663 1.99921 1.99627 1.99990 1.92008 1.92216 1.97117 1.88253 1.88616 1.87908 1.92408 1.92203 1.95958 1.89465 1.88654 1.87507 1.92953 1.91524 1.90170 1.89033 1.91333 1.91369 1.93749 1.92707 1.89149 1.88242 1.91251 1.91288 3.22315 3.08483 3.29113 3.16610 -2.52781 0.75949 1.81907 -1.17682 -0.15754 3.12976 -2.63227 1.59627 -0.46842 -0.54707 -2.60173 1.61677 1.55723 -0.49743 -2.56211 -3.01536 0.19560 -0.00054 -3.07276 3.03016 -0.08240 0.00123 -3.11134 -0.00034 -3.13564 3.07313 -0.06217 -1.06358 1.02319 3.11847 2.15657 -2.03984 0.05544 0.00107 3.14024 3.13564 -0.00838 -0.00146 3.11037 -3.14088 -0.02905 -1.14703 0.93692 3.03239 2.02801 -2.17122 -0.07575 1.31605 -3.07114 -0.71210 -1.11149 0.78450 -3.13964 0.82407 2.89684 -1.28493 -3.01842 -0.94564 1.15578 -2.83501 -0.74484 1.34370 1.00404 3.09421 -1.10044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00003 -0.00000 -0.00002 0.00003 -0.00002 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00008 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 0.00014 0.00004 0.00024 0.00021 0.00025 0.00023 0.00029 0.00026 -0.00052 -0.00049 -0.00052 -0.00050 -0.00048 -0.00051 -0.00055 -0.00052 -0.00056 -0.00002 0.00005 -0.00000 0.00008 0.00003 0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00007 -0.00008 0.00005 0.00008 0.00006 0.00014 0.00017 0.00014 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 0.00016 0.00011 0.00009 0.00018 0.00013 0.00011 0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00003 0.00005 0.00002 0.00005 0.00007 0.00004 0.00000 0.00000 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00003 -0.00000 -0.00002 0.00003 -0.00002 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00008 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 0.00014 0.00004 0.00024 0.00021 0.00025 0.00023 0.00029 0.00026 -0.00052 -0.00049 -0.00052 -0.00050 -0.00048 -0.00051 -0.00055 -0.00052 -0.00056 -0.00002 0.00005 -0.00000 0.00008 0.00003 0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00007 -0.00008 0.00005 0.00008 0.00006 0.00014 0.00017 0.00014 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 0.00016 0.00011 0.00009 0.00018 0.00013 0.00011 0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00003 0.00005 0.00002 0.00005 0.00007 0.00004 2.30331 2.96363 2.58099 2.96211 2.57046 2.57058 2.61280 2.74678 2.55965 2.05165 2.60846 2.05162 2.73474 3.03339 2.63887 2.72180 2.72612 2.06994 2.07287 2.07955 2.08065 2.10053 2.08107 2.07615 2.09633 2.07609 2.07567 2.07222 2.07161 2.07384 2.07217 2.19573 1.96949 1.81690 1.99919 1.77543 2.03755 1.82731 2.29756 2.14334 1.83539 1.92466 2.19123 2.16508 1.87033 2.13215 2.28069 1.86340 2.28330 2.13648 1.93100 2.15768 2.19410 2.03452 2.02627 1.99351 1.88864 1.71751 1.82670 1.99922 1.99626 1.99989 1.92008 1.92215 1.97117 1.88253 1.88616 1.87908 1.92408 1.92204 1.95957 1.89466 1.88655 1.87505 1.92953 1.91523 1.90170 1.89034 1.91333 1.91370 1.93751 1.92707 1.89148 1.88244 1.91250 1.91286 3.22310 3.08480 3.29127 3.16613 -2.52757 0.75970 1.81932 -1.17659 -0.15725 3.13002 -2.63278 1.59577 -0.46895 -0.54758 -2.60221 1.61626 1.55668 -0.49795 -2.56267 -3.01539 0.19566 -0.00054 -3.07269 3.03019 -0.08238 0.00123 -3.11134 -0.00034 -3.13564 3.07306 -0.06224 -1.06353 1.02327 3.11853 2.15671 -2.03968 0.05558 0.00107 3.14023 3.13564 -0.00839 -0.00147 3.11036 -3.14088 -0.02905 -1.14708 0.93687 3.03234 2.02797 -2.17127 -0.07580 1.31621 -3.07103 -0.71201 -1.11132 0.78463 -3.13953 0.82408 2.89686 -1.28491 -3.01842 -0.94564 1.15577 -2.83498 -0.74479 1.34372 1.00408 3.09428 -1.10040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001410 0.000410 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.031681e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 3 4 4 5 5 6 6 7 10 11 11 11 12 12 15 15 15 19 19 19 23 23 23 27 27 27 31 2 3 10 31 4 7 5 27 6 8 7 9 23 12 12 15 19 13 14 16 17 18 20 21 22 24 25 26 28 29 30 32 1.2189 1.5683 1.3658 1.5675 1.3602 1.3603 1.3826 1.4535 1.3545 1.0857 1.3803 1.0857 1.4472 1.6052 1.3964 1.4403 1.4426 1.0954 1.0969 1.1005 1.101 1.1116 1.1013 1.0987 1.1093 1.0986 1.0984 1.0966 1.0963 1.0974 1.0965 1.1619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 10 1 1 4 3 3 5 4 4 6 5 5 7 3 3 6 12 12 15 10 10 10 11 11 13 11 11 11 16 16 17 11 11 11 20 20 21 7 7 7 24 24 25 4 4 4 28 28 29 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 3 10 31 10 31 31 4 7 7 5 27 27 6 8 8 7 9 9 6 23 23 15 19 19 11 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 112.8426 104.1008 114.5438 101.7262 116.7432 104.6982 131.6388 122.8056 105.1601 110.2748 125.5472 124.0509 107.162 122.1631 130.6737 106.7649 130.8234 122.4115 110.6381 123.626 125.7127 116.5696 116.097 114.2201 108.213 98.4078 104.6579 114.5463 114.3781 114.5856 110.0122 110.1315 112.9397 107.8608 108.0691 107.6634 110.2414 110.1242 112.2759 108.5555 108.0907 107.4334 110.5538 109.7351 108.9594 108.3082 109.6255 109.6466 111.01 110.4132 108.3743 107.8548 109.5789 109.5997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 A56 A57 1 1 1 10 31 10 12 32 12 9 13 9 -1 -1 -2 184.6728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.7475 188.5681 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 2 2 10 10 31 31 2 2 2 3 3 3 31 31 31 1 1 7 7 1 1 4 4 3 3 27 27 3 3 3 5 5 5 4 4 8 8 5 5 9 9 3 3 3 6 6 6 15 15 15 19 19 19 12 12 12 19 19 19 12 12 12 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 12 12 12 12 12 12 12 12 12 4 4 4 4 7 7 7 7 5 5 5 5 27 27 27 27 27 27 6 6 6 6 7 7 7 7 23 23 23 23 23 23 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 4 7 4 7 4 7 11 13 14 11 13 14 11 13 14 5 27 5 27 6 23 6 23 6 8 6 8 28 29 30 28 29 30 7 9 7 9 3 23 3 23 24 25 26 24 25 26 10 13 14 10 13 14 16 17 18 16 17 18 20 21 22 20 21 -144.8326 43.5157 104.2249 -67.4268 -9.0265 179.3218 -150.8177 91.4593 -26.8385 -31.3449 -149.0679 92.6343 89.2225 -28.5005 -146.7983 -172.7675 11.2073 -0.0312 -176.0563 173.6156 -4.7214 0.0705 -178.2666 -0.0193 -179.6588 176.0774 -3.562 -60.9388 58.6243 178.6751 123.5624 -116.8745 3.1764 0.0611 179.9222 179.6587 -0.4802 -0.0838 178.2108 -179.9593 -1.6647 -65.7202 53.6816 173.743 116.1965 -124.4017 -4.3403 75.4042 -175.9634 -40.8002 -63.6838 44.9485 -179.8883 47.2155 165.9769 -73.6209 -172.9426 -54.1811 66.2211 -162.4342 -42.676 76.9881 57.5271 177.2853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 300 A 286 A 286 476 300 53 52 914.5492376242 32 32 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0281620509 0.000000 1.218860 0.000000 1.568282 2.330070 0.000000 2.672919 3.582791 1.360229 0.000000 3.791321 4.536087 2.250624 1.382634 0.000000 3.749882 4.222050 2.253739 2.202635 1.354511 0.000000 2.573231 2.902754 1.360289 2.160644 2.195141 1.380339 0.000000 4.772520 5.569583 3.276029 2.165308 1.085686 2.220430 3.264086 0.000000 4.703679 5.038517 3.279636 3.271506 2.221727 1.085670 2.165755 2.771852 0.000000 1.365782 2.040126 2.279364 3.324203 4.270907 4.088735 2.931352 5.243414 4.934161 0.000000 3.622344 4.453223 3.800520 4.269655 4.845049 4.776684 4.140897 5.561144 5.433327 2.434743 0.000000 2.961278 3.531132 3.646621 4.484974 5.257704 5.035922 4.054680 6.137165 5.739304 1.605225 1.396428 0.000000 3.253826 3.798632 4.248403 5.039517 5.990869 5.912020 4.885202 6.841547 6.695336 2.071415 2.102548 1.095364 0.000000 3.473425 3.725401 4.121426 5.120566 5.739799 5.263167 4.221547 6.676068 5.812333 2.161271 2.101837 1.096913 1.844676 0.000000 4.098061 4.840403 3.780485 4.172761 4.329306 4.034370 3.666761 5.003940 4.465173 3.075415 1.440313 2.413246 3.382522 2.631772 0.000000 4.537016 5.042866 4.336092 4.945381 5.025099 4.457935 3.980543 5.769224 4.713884 3.427546 2.090533 2.614506 3.636276 2.355056 1.100451 0.000000 5.041769 5.870169 4.576970 4.698555 4.685979 4.537953 4.457028 5.155442 4.870588 4.078539 2.092460 3.332615 4.176303 3.607408 1.101034 1.779466 0.000000 3.603670 4.355775 2.931368 3.261216 3.274365 2.925085 2.674489 4.002072 3.398113 2.898603 2.134961 2.850872 3.853729 3.110068 1.111553 1.790344 1.786204 0.000000 3.785650 4.856635 3.876877 3.946784 4.667076 5.001856 4.550518 5.202398 5.799250 2.943916 1.442601 2.409029 2.650378 3.381495 2.420826 3.361856 2.649709 2.787602 0.000000 4.814178 5.901774 4.694284 4.547153 5.051904 5.461713 5.245434 5.404272 6.160898 3.993612 2.095982 3.324788 3.594787 4.178180 2.676815 3.647247 2.429761 3.151372 1.101253 0.000000 3.971949 5.001342 4.417622 4.556880 5.475012 5.865862 5.272666 6.023688 6.729996 3.164072 2.092542 2.581327 2.341387 3.629856 3.363290 4.171989 3.648901 3.785047 1.098652 1.786008 0.000000 3.226646 4.401032 3.071195 2.923887 3.730809 4.251548 3.892252 4.244725 5.145983 2.764545 2.127200 2.860808 3.180696 3.840409 2.753004 3.773904 3.063973 2.661335 1.109333 1.789436 1.779870 0.000000 3.015276 2.835706 2.474857 3.560295 3.598811 2.516278 1.447160 4.636571 2.819029 3.103110 4.435528 4.048574 4.924815 3.839642 3.917577 3.830131 4.843157 3.147704 5.220204 5.973175 5.882467 4.805161 0.000000 3.089786 2.509829 2.840976 4.006932 4.192585 3.208500 2.101811 5.230831 3.530383 3.477888 5.232610 4.622520 5.351085 4.393424 4.901230 4.800102 5.872414 4.168913 5.965627 6.811251 6.499175 5.501950 1.098619 0.000000 2.853583 2.712229 2.752547 3.942722 4.184010 3.243253 2.091471 5.231961 3.613351 2.490432 3.689057 3.150781 4.050013 2.791748 3.305708 3.073451 4.330222 2.807517 4.672712 5.464456 5.270751 4.470816 1.098398 1.780891 0.000000 4.085045 3.922340 3.351216 4.219455 3.905920 2.611784 2.080362 4.830418 2.463657 4.070333 5.012347 4.795111 5.758957 4.463210 4.209110 3.972344 5.004634 3.429638 5.874189 6.495936 6.644986 5.502652 1.096570 1.794069 1.794121 0.000000 3.255441 4.275354 2.502379 1.453535 2.505000 3.602149 3.574837 2.789845 4.635996 3.981417 4.819182 5.076579 5.373582 5.907394 5.032923 5.939914 5.437211 4.302414 4.078491 4.615955 4.445818 2.976565 4.918707 5.257239 5.196621 5.650520 0.000000 3.207723 4.358433 2.850893 2.111190 3.244102 4.236644 4.034396 3.565808 5.281357 3.666145 4.225888 4.535877 4.687298 5.486234 4.694857 5.662842 5.060487 4.180980 3.278740 3.827854 3.493194 2.231275 5.268689 5.674610 5.322238 6.064075 1.096252 0.000000 3.295290 4.131313 2.828265 2.104721 3.201559 4.173002 3.979675 3.528701 5.207690 4.299527 5.556294 5.579773 5.759791 6.383543 5.879768 6.716184 6.391824 5.146534 4.870547 5.520389 5.072390 3.812444 5.220000 5.334397 5.558000 6.032946 1.097429 1.773090 0.000000 4.311912 5.315556 3.364321 2.078467 2.576218 3.880212 4.210625 2.402997 4.796253 4.963700 5.488231 5.941719 6.285849 6.773262 5.549137 6.506956 5.771249 4.787921 4.643423 4.959495 5.091588 3.549673 5.632099 6.037548 5.993564 6.226111 1.096545 1.791601 1.792792 0.000000 1.567484 2.351566 2.670001 3.205949 4.556176 4.905902 3.940978 5.349355 5.947436 2.325671 4.164180 3.581225 3.426458 4.358304 4.987927 5.598838 5.794439 4.640014 3.851194 4.870181 3.669649 3.259120 4.571000 4.587157 4.388403 5.630074 3.053213 2.704886 2.849471 4.133133 0.000000 2.728156 3.433340 3.711456 3.973182 5.354950 5.887958 5.031795 6.010705 6.955099 3.319095 4.808925 4.311547 3.916255 5.184270 5.791126 6.477664 6.494296 5.537775 4.227805 5.164998 3.796417 3.686152 5.728831 5.733352 5.527488 6.781225 3.402185 2.861893 3.069010 4.377480 1.161928 0.000000 C9H18BN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.93409999999997 AuxInfo=1/0/N:23,27,6,5,31,3,1,32,7,4;12,15,19,11/E:(1,2)(3,4)(9,10);(2,3)/CRV:3.3,4.3,5.2,6.3,7.4,8.1;1.3/rA:32nB4HC3NC3C3NHHHNC3HHCHHHCHHHCHHHCHHHC2N1/rB:s1;s1;s3;s4;s5;s3s6;s5;s6;s1;;s11;s12;s12;s11;s15;s15;s15;s11;s19;s19;s19;s7;s23;s23;s23;s4;s27;s27;s27;s1;s31;/rC:-.076,.8714,1.448;.2059,.703,2.6218;1.0085,.2952,.4727;1.4623,.7308,-.7334;2.3164,-.2033,-1.2898;2.3987,-1.238,-.4195;1.5921,-.92,.6545;2.7948,-.0482,-2.252;2.9567,-2.1677,-.4731;-1.1231,.0216,1.232;-2.3758,-1.1266,-.5117;-2.456,-.7821,.8392;-3.1878,.0006,1.0666;-2.4759,-1.6384,1.5244;-1.4925,-2.2133,-.848;-1.6617,-3.0608,-.1668;-1.6916,-2.5598,-1.874;-.4185,-1.9328,-.7892;-2.3448,-.0278,-1.446;-2.5953,-.3814,-2.4584;-3.0752,.7386,-1.1526;-1.3495,.4604,-1.4881;1.3513,-1.7601,1.808;1.7369,-1.2833,2.7196;.2716,-1.9192,1.9321;1.8512,-2.7244,1.6571;1.1763,2.0269,-1.3259;.0995,2.1571,-1.4856;1.5185,2.8337,-.6653;1.7006,2.091,-2.2868;-.6424,2.2939,1.112;-1.1173,3.3164,.8308; 0.6848755 0.6082628 0.4676070 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= 300 300 300 300 300 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -596.954427943560 -596.954427944 1 0.7608 5.902439740490e+02 -3.211189506751e+03 1.109470029185e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145540282 LenY= 3145449841 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. 0.7608 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9614 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.48D-14 1.01D-09 XBig12= 1.56D+02 6.95D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.48D-14 1.01D-09 XBig12= 1.85D+01 6.03D-01. 96 vectors produced by pass 2 Test12= 2.48D-14 1.01D-09 XBig12= 8.31D-01 9.32D-02. 96 vectors produced by pass 3 Test12= 2.48D-14 1.01D-09 XBig12= 1.29D-02 2.47D-02. 96 vectors produced by pass 4 Test12= 2.48D-14 1.01D-09 XBig12= 1.80D-04 1.59D-03. 96 vectors produced by pass 5 Test12= 2.48D-14 1.01D-09 XBig12= 1.68D-06 1.42D-04. 96 vectors produced by pass 6 Test12= 2.48D-14 1.01D-09 XBig12= 1.28D-08 7.59D-06. 50 vectors produced by pass 7 Test12= 2.48D-14 1.01D-09 XBig12= 9.51D-11 9.20D-07. 7 vectors produced by pass 8 Test12= 2.48D-14 1.01D-09 XBig12= 7.51D-13 6.44D-08. 3 vectors produced by pass 9 Test12= 2.48D-14 1.01D-09 XBig12= 6.29D-15 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 4.29D-15 Solved reduced A of dimension 732 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.381 -3.226 151.065 -9.335 -3.445 131.851 159.986 -8.513 166.609 -10.269 -8.955 147.341 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 B H C N C C N H H H N C H H C H H H C H H H C H H H C H H H C N 11 1 13 14 13 13 14 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 14 0.08960 -0.00534 -0.01269 0.02116 -0.00098 -0.00113 0.01523 -0.00013 -0.00017 -0.02512 0.05169 0.25055 -0.00455 -0.00400 -0.00127 0.00090 0.00039 0.00354 -0.00120 0.00068 0.00066 0.00406 -0.00245 0.00131 0.00069 0.00007 -0.00066 0.00103 0.00107 0.00002 -0.02246 0.01201 128.51285 -23.87088 -14.26288 6.83822 -1.10572 -1.27588 4.92028 -0.57878 -0.74082 -112.30136 16.70232 281.66994 -20.33640 -17.86843 -1.43062 4.04427 1.73444 15.82627 -1.35186 3.03894 2.96684 18.13274 -2.75029 5.87215 3.10173 0.32615 -0.74001 4.59494 4.80411 0.10631 -25.25236 3.88177 45.85658 -8.51773 -5.08935 2.44005 -0.39455 -0.45527 1.75568 -0.20652 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811.50 891.10 897.31 960.99 1032.54 1037.32 1131.36 1181.04 1233.09 1255.77 1271.73 1487.98 1502.55 1529.42 1550.79 1563.75 1574.69 1587.76 1605.14 1611.17 1629.40 1639.58 1654.69 1671.94 1695.60 1700.74 1817.03 1830.61 1965.44 1992.94 2009.02 2051.54 2066.64 2080.90 2087.36 2096.07 2100.12 2102.12 2113.02 2118.82 2124.93 2129.77 2133.33 2155.72 2181.18 2216.93 2233.88 2376.27 3357.50 3626.85 4273.73 4304.71 4420.41 4440.46 4445.10 4454.65 4472.91 4523.28 4548.29 4565.24 4595.81 4596.37 4610.41 4638.32 4743.07 4773.25 0.268096 0.284652 0.285596 0.222564 -596.686332 -596.669776 -596.668832 -596.731864 178.622 59.931 132.662 0.000 0.000 1.377 0.889 2.981 41.680 0.889 2.981 31.779 176.844 53.969 57.826 1 0.593 1.986 6.603 2 0.594 1.981 5.335 3 0.597 1.974 4.470 4 0.597 1.971 4.272 5 0.605 1.947 3.395 6 0.610 1.929 3.031 7 0.614 1.916 2.846 8 0.615 1.912 2.783 9 0.620 1.898 2.621 10 0.636 1.845 2.165 11 0.643 1.822 2.025 12 0.651 1.798 1.892 13 0.664 1.759 1.716 14 0.669 1.742 1.647 15 0.681 1.707 1.521 16 0.711 1.621 1.274 17 0.718 1.602 1.227 18 0.769 1.462 0.949 19 0.790 1.408 0.863 20 0.800 1.382 0.826 21 0.808 1.363 0.798 22 0.853 1.256 0.665 23 0.917 1.116 0.522 24 0.920 1.109 0.516 25 0.979 0.991 0.418 0.877393e+21 20.943194 48.223486 0.211422e+07 6.325150 14.564196 0.200000e+01 0.301030 0.693147 0.105521e+09 8.023338 18.474418 0.196642e+07 6.293676 14.491725 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9406 -6.3401 -3.6558 8.8302 -83.3135 -97.3278 -83.3307 3.0487 -0.3319 -11.5614 4.6772 -9.3371 4.6600 3.0487 -0.3319 -11.5614 23.8451 -91.4166 -26.1705 42.8535 -11.9851 -13.7756 11.6790 -12.2646 -20.8478 -0.9026 -1686.8738 -1649.7969 -807.1690 -52.0898 -23.3670 93.2657 -99.0147 0.6909 -45.6592 -517.9238 -373.8325 -371.4058 -23.5099 18.9975 8.1302 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -596.9544279 0.760752 0. 0.750058 4.012E-9 1.383E-6 0.2680957 0.2846519 -596.6697761 -596.6688319 -596.7318641 3.4657892,-6.5803351,3.1145459,-2.3180684,0.1766367,-8.7929158 C01 [X(C9H18B1N4)] 1.9537858 2.4597576 1.483718 -0.6672365 0.1195424 -0.2163596 0.1948345 0.1965871 0.0446409 -0.3137363 0.0190006 0.2144263 0.0341717 -0.0603463 0.1229772 -0.1566326 -0.1277401 -0.0186292 0.0438912 0.0051308 -0.3187341 1.0286725 0.05836 0.2621582 0.6664905 0.2222341 -0.0140412 0.9738291 -0.1229987 0.4306143 -0.2263428 -0.172517 0.0047544 0.2510847 -0.523078 0.3075311 -0.7174178 0.1513309 -0.502194 -0.0989488 0.2621508 -0.0606219 -0.0337527 0.2033546 -0.0718999 0.060588 0.12259 -0.1163748 -0.1520915 -0.0700544 0.2078945 0.0912298 -0.1342178 0.0593273 -0.0240772 -0.1170069 0.2006137 -0.3933882 -0.0196867 -0.1702712 -0.7461304 -0.4565444 0.0177977 0.1617006 0.2602977 -0.4316928 0.1331774 -0.0273836 -0.0313913 -0.0257302 0.0988697 0.0381233 -0.0545396 0.0201683 0.0687921 0.129926 -0.0310132 -0.0235898 -0.0535649 0.0635735 0.0075643 -0.0294467 0.0296478 0.1020809 0.5092706 -0.0888351 0.1827213 -0.5004435 -0.1169772 -0.2049307 -0.1861546 -0.0288261 -0.1102383 -0.7491575 0.1453529 0.1551228 0.3063477 -0.705478 -0.1326787 0.837606 -0.4250134 -0.863663 -0.0852966 -0.0805948 -0.1475807 0.049779 0.2440331 0.2421331 -0.5965344 0.3985014 0.6595778 -0.0826961 -0.0421916 -0.02874 -0.0362035 -0.0251787 -0.0459201 0.0146335 0.0003726 0.0297768 -0.0389084 0.0390896 -0.0159187 0.0597745 -0.0916701 0.1211214 0.0089181 0.0389309 -0.0236864 0.3000879 0.1028659 0.0197646 -0.1543001 0.5220863 0.1994976 -0.0236766 0.1368702 0.1789136 0.0389534 0.0107484 -0.0270623 0.0059023 -0.0790013 0.0456726 -0.0399495 0.1391418 0.0028187 0.0421449 -0.005691 0.0415846 0.0033046 0.0315664 -0.0380534 0.0575145 -0.1232898 -0.1206124 -0.0998475 -0.0956132 -0.0576877 0.1040716 -0.0681705 -0.0367498 0.0176623 -0.0047699 0.0213309 0.3758821 -0.1460577 -0.1263992 0.0906051 0.2375688 -0.2126103 -0.2086867 -0.0978504 0.3727365 0.0535369 0.0272965 0.032559 0.0384035 0.0209118 -0.076753 0.0994505 -0.0230911 -0.1444808 -0.0015526 -0.0631932 -0.0166353 -0.0745809 -0.0124562 0.0221599 -0.0706971 -0.0318494 0.0534888 -0.1095385 0.1094907 -0.0558881 -0.0572665 -0.0055899 0.0923607 0.0554375 0.0124762 -0.0233604 0.0768574 -0.029515 0.0082236 0.1249378 0.3219149 -0.1919126 -0.1886457 -0.1995649 0.3733705 0.0631126 0.0331249 0.0320107 0.0484024 0.0279841 -0.0418616 0.0792404 0.0432691 -0.0445648 -0.003161 0.0672987 -0.0408246 -0.0014577 0.0594005 0.0227134 0.0492448 0.0336587 0.030262 0.044707 -0.0847413 -0.0093391 -0.0679432 -0.0420627 0.0292893 -0.0462942 -0.0567343 0.0488348 0.0678182 0.049097 -0.0268485 -0.1412184 0.4781234 -0.1944871 0.0702222 -0.2014941 0.2397569 0.0002029 -0.0344089 0.0418435 0.0534435 0.0112628 0.0458972 0.00713 0.0235495 0.0897269 0.0715862 0.0140659 0.0435787 0.038735 -0.0284065 0.0440417 0.0698174 -0.0536907 0.0199742 0.0364926 0.0069453 -0.0975365 -0.0370909 0.0461949 -0.0281672 -0.0799128 0.0519404 -0.0425276 0.0695137 0.1851062 0.0492963 0.0447867 0.3012924 0.0446398 -0.0353624 -0.0660247 -0.0706492 -0.3679476 -0.1786923 -0.0517948 -0.0858178 -0.6703872 -0.0758166 0.0082455 0.0653275 -0.3243171 163.4397666|2.9983276|151.1795634|9.3188387|-3.0882111|131.6782202 0.000000902 0.000000725 -0.000001770 -0.000000284 0.000001831 -0.000000926 -0.000001404 0.000000635 -0.000000226 -0.000000169 -0.000002262 -0.000000313 -0.000000263 -0.000001439 -0.000000002 0.000000172 -0.000001373 0.000000836 0.000000247 0.000000823 0.000000898 -0.000000205 -0.000003033 0.000000035 0.000000609 -0.000001486 0.000002032 -0.000001289 0.000001978 -0.000000522 0.000000732 0.000000061 0.000001619 0.000000020 0.000001453 0.000000031 0.000000264 0.000002067 -0.000001362 0.000001215 0.000002665 0.000001729 0.000000407 -0.000000300 0.000001684 0.000000961 0.000000360 0.000002483 0.000000621 -0.000001177 0.000001949 0.000000536 -0.000000657 0.000001571 -0.000001159 -0.000000205 -0.000000665 0.000000049 -0.000001344 -0.000000001 -0.000000145 -0.000000140 -0.000000982 0.000000842 -0.000000713 -0.000001648 0.000000678 0.000001337 0.000001627 0.000000620 0.000001905 0.000001164 0.000000682 0.000001643 0.000001586 0.000000967 0.000000865 0.000002528 -0.000002046 -0.000001426 -0.000003135 0.000000029 -0.000001734 -0.000001252 0.000000659 -0.000000932 -0.000000558 -0.000001194 -0.000002742 -0.000002052 -0.000002059 0.000001655 -0.000003153 -0.000000996 0.000000963 -0.000003204 174.93409999999997 AuxInfo=1/0/N:23,27,6,5,31,3,1,32,7,4;12,15,19,11/E:(1,2)(3,4)(9,10);(2,3)/CRV:3.3,4.3,5.2,6.3,7.4,8.1;1.3/rA:32nB4HC3NC3C3NHHHNC3HHCHHHCHHHCHHHCHHHC2N1/rB:s1;s1;s3;s4;s5;s3s6;s5;s6;s1;;s11;s12;s12;s11;s15;s15;s15;s11;s19;s19;s19;s7;s23;s23;s23;s4;s27;s27;s27;s1;s31;/rC:-.0807,-.8445,-1.4689;.1991,-.6533,-2.6397;1.0075,-.2909,-.4846;1.4627,-.7519,.7114;2.3206,.1686,1.2846;2.4039,1.2203,.4351;1.5941,.9261,-.6434;2.8007,-.0071,2.2424;2.9645,2.1473,.506;-1.125,.0036,-1.2335;-2.3707,1.12,.5357;-2.4548,.8029,-.8217;-3.1893,.0269,-1.0631;-2.4738,1.6729,-1.4895;-1.4837,2.1974,.8918;-1.652,3.0588,.228;-1.6796,2.5238,1.9249;-.4106,1.9152,.825;-2.3407,.0026,1.4477;-2.588,.3365,2.4675;-3.0739,-.7557,1.1406;-1.3467,-.4891,1.4777;1.3531,1.7898,-1.7792;1.7353,1.3305,-2.7011;.2735,1.9543,-1.8976;1.8559,2.7496,-1.61;1.1744,-2.0588,1.2785;.0977,-2.1893,1.4379;1.513,-2.8531,.6011;1.7007,-2.1436,2.2368;-.6503,-2.2719,-1.1602;-1.1274,-3.2985,-.8986; Gaussian 16 14-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C9H18BN4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.93409999999997 AuxInfo=1/0/N:23,27,6,5,31,3,1,32,7,4;12,15,19,11/E:(1,2)(3,4)(9,10);(2,3)/CRV:3.3,4.3,5.2,6.3,7.4,8.1;1.3/rA:32nB4HC3NC3C3NHHHNC3HHCHHHCHHHCHHHCHHHC2N1/rB:s1;s1;s3;s4;s5;s3s6;s5;s6;s1;;s11;s12;s12;s11;s15;s15;s15;s11;s19;s19;s19;s7;s23;s23;s23;s4;s27;s27;s27;s1;s31;/rC:-.0807,-.8445,-1.4689;.1991,-.6533,-2.6397;1.0075,-.2909,-.4846;1.4627,-.7519,.7114;2.3206,.1686,1.2846;2.4039,1.2203,.4351;1.5941,.9261,-.6434;2.8007,-.0071,2.2424;2.9645,2.1473,.506;-1.125,.0036,-1.2335;-2.3707,1.12,.5357;-2.4548,.8029,-.8217;-3.1893,.0269,-1.0631;-2.4738,1.6729,-1.4895;-1.4837,2.1974,.8918;-1.652,3.0588,.228;-1.6796,2.5238,1.9249;-.4106,1.9152,.825;-2.3407,.0026,1.4477;-2.588,.3365,2.4675;-3.0739,-.7557,1.1406;-1.3467,-.4891,1.4777;1.3531,1.7898,-1.7792;1.7353,1.3305,-2.7011;.2735,1.9543,-1.8976;1.8559,2.7496,-1.61;1.1744,-2.0588,1.2785;.0977,-2.1893,1.4379;1.513,-2.8531,.6011;1.7007,-2.1436,2.2368;-.6503,-2.2719,-1.1602;-1.1274,-3.2985,-.8986; chk=e12_TMA_TS.chk Mem=24000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 11 1 12 14 12 12 14 1 1 1 14 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 14 11.0093053 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 3 1 0 2 0 0 2 1 1 1 2 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 2 2.7500000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e12_TMA_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 686 A 686 1020 774 53 52 914.5492376242 32 32 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0281620509 0.000000 1.218860 0.000000 1.568282 2.330070 0.000000 2.672919 3.582791 1.360229 0.000000 3.791321 4.536087 2.250624 1.382634 0.000000 3.749882 4.222050 2.253739 2.202635 1.354511 0.000000 2.573231 2.902754 1.360289 2.160644 2.195141 1.380339 0.000000 4.772520 5.569583 3.276029 2.165308 1.085686 2.220430 3.264086 0.000000 4.703679 5.038517 3.279636 3.271506 2.221727 1.085670 2.165755 2.771852 0.000000 1.365782 2.040126 2.279364 3.324203 4.270907 4.088735 2.931352 5.243414 4.934161 0.000000 3.622344 4.453223 3.800520 4.269655 4.845049 4.776684 4.140897 5.561144 5.433327 2.434743 0.000000 2.961278 3.531132 3.646621 4.484974 5.257704 5.035922 4.054680 6.137165 5.739304 1.605225 1.396428 0.000000 3.253826 3.798632 4.248403 5.039517 5.990869 5.912020 4.885202 6.841547 6.695336 2.071415 2.102548 1.095364 0.000000 3.473425 3.725401 4.121426 5.120566 5.739799 5.263167 4.221547 6.676068 5.812333 2.161271 2.101837 1.096913 1.844676 0.000000 4.098061 4.840403 3.780485 4.172761 4.329306 4.034370 3.666761 5.003940 4.465173 3.075415 1.440313 2.413246 3.382522 2.631772 0.000000 4.537016 5.042866 4.336092 4.945381 5.025099 4.457935 3.980543 5.769224 4.713884 3.427546 2.090533 2.614506 3.636276 2.355056 1.100451 0.000000 5.041769 5.870169 4.576970 4.698555 4.685979 4.537953 4.457028 5.155442 4.870588 4.078539 2.092460 3.332615 4.176303 3.607408 1.101034 1.779466 0.000000 3.603670 4.355775 2.931368 3.261216 3.274365 2.925085 2.674489 4.002072 3.398113 2.898603 2.134961 2.850872 3.853729 3.110068 1.111553 1.790344 1.786204 0.000000 3.785650 4.856635 3.876877 3.946784 4.667076 5.001856 4.550518 5.202398 5.799250 2.943916 1.442601 2.409029 2.650378 3.381495 2.420826 3.361856 2.649709 2.787602 0.000000 4.814178 5.901774 4.694284 4.547153 5.051904 5.461713 5.245434 5.404272 6.160898 3.993612 2.095982 3.324788 3.594787 4.178180 2.676815 3.647247 2.429761 3.151372 1.101253 0.000000 3.971949 5.001342 4.417622 4.556880 5.475012 5.865862 5.272666 6.023688 6.729996 3.164072 2.092542 2.581327 2.341387 3.629856 3.363290 4.171989 3.648901 3.785047 1.098652 1.786008 0.000000 3.226646 4.401032 3.071195 2.923887 3.730809 4.251548 3.892252 4.244725 5.145983 2.764545 2.127200 2.860808 3.180696 3.840409 2.753004 3.773904 3.063973 2.661335 1.109333 1.789436 1.779870 0.000000 3.015276 2.835706 2.474857 3.560295 3.598811 2.516278 1.447160 4.636571 2.819029 3.103110 4.435528 4.048574 4.924815 3.839642 3.917577 3.830131 4.843157 3.147704 5.220204 5.973175 5.882467 4.805161 0.000000 3.089786 2.509829 2.840976 4.006932 4.192585 3.208500 2.101811 5.230831 3.530383 3.477888 5.232610 4.622520 5.351085 4.393424 4.901230 4.800102 5.872414 4.168913 5.965627 6.811251 6.499175 5.501950 1.098619 0.000000 2.853583 2.712229 2.752547 3.942722 4.184010 3.243253 2.091471 5.231961 3.613351 2.490432 3.689057 3.150781 4.050013 2.791748 3.305708 3.073451 4.330222 2.807517 4.672712 5.464456 5.270751 4.470816 1.098398 1.780891 0.000000 4.085045 3.922340 3.351216 4.219455 3.905920 2.611784 2.080362 4.830418 2.463657 4.070333 5.012347 4.795111 5.758957 4.463210 4.209110 3.972344 5.004634 3.429638 5.874189 6.495936 6.644986 5.502652 1.096570 1.794069 1.794121 0.000000 3.255441 4.275354 2.502379 1.453535 2.505000 3.602149 3.574837 2.789845 4.635996 3.981417 4.819182 5.076579 5.373582 5.907394 5.032923 5.939914 5.437211 4.302414 4.078491 4.615955 4.445818 2.976565 4.918707 5.257239 5.196621 5.650520 0.000000 3.207723 4.358433 2.850893 2.111190 3.244102 4.236644 4.034396 3.565808 5.281357 3.666145 4.225888 4.535877 4.687298 5.486234 4.694857 5.662842 5.060487 4.180980 3.278740 3.827854 3.493194 2.231275 5.268689 5.674610 5.322238 6.064075 1.096252 0.000000 3.295290 4.131313 2.828265 2.104721 3.201559 4.173002 3.979675 3.528701 5.207690 4.299527 5.556294 5.579773 5.759791 6.383543 5.879768 6.716184 6.391824 5.146534 4.870547 5.520389 5.072390 3.812444 5.220000 5.334397 5.558000 6.032946 1.097429 1.773090 0.000000 4.311912 5.315556 3.364321 2.078467 2.576218 3.880212 4.210625 2.402997 4.796253 4.963700 5.488231 5.941719 6.285849 6.773262 5.549137 6.506956 5.771249 4.787921 4.643423 4.959495 5.091588 3.549673 5.632099 6.037548 5.993564 6.226111 1.096545 1.791601 1.792792 0.000000 1.567484 2.351566 2.670001 3.205949 4.556176 4.905902 3.940978 5.349355 5.947436 2.325671 4.164180 3.581225 3.426458 4.358304 4.987927 5.598838 5.794439 4.640014 3.851194 4.870181 3.669649 3.259120 4.571000 4.587157 4.388403 5.630074 3.053213 2.704886 2.849471 4.133133 0.000000 2.728156 3.433340 3.711456 3.973182 5.354950 5.887958 5.031795 6.010705 6.955099 3.319095 4.808925 4.311547 3.916255 5.184270 5.791126 6.477664 6.494296 5.537775 4.227805 5.164998 3.796417 3.686152 5.728831 5.733352 5.527488 6.781225 3.402185 2.861893 3.069010 4.377480 1.161928 0.000000 C9H18BN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.93409999999997 AuxInfo=1/0/N:23,27,6,5,31,3,1,32,7,4;12,15,19,11/E:(1,2)(3,4)(9,10);(2,3)/CRV:3.3,4.3,5.2,6.3,7.4,8.1;1.3/rA:32nB4HC3NC3C3NHHHNC3HHCHHHCHHHCHHHCHHHC2N1/rB:s1;s1;s3;s4;s5;s3s6;s5;s6;s1;;s11;s12;s12;s11;s15;s15;s15;s11;s19;s19;s19;s7;s23;s23;s23;s4;s27;s27;s27;s1;s31;/rC:-.076,.8714,1.448;.2059,.703,2.6218;1.0085,.2952,.4727;1.4623,.7308,-.7334;2.3164,-.2033,-1.2898;2.3987,-1.238,-.4195;1.5921,-.92,.6545;2.7948,-.0482,-2.252;2.9567,-2.1677,-.4731;-1.1231,.0216,1.232;-2.3758,-1.1266,-.5117;-2.456,-.7821,.8392;-3.1878,.0006,1.0666;-2.4759,-1.6384,1.5244;-1.4925,-2.2133,-.848;-1.6617,-3.0608,-.1668;-1.6916,-2.5598,-1.874;-.4185,-1.9328,-.7892;-2.3448,-.0278,-1.446;-2.5953,-.3814,-2.4584;-3.0752,.7386,-1.1526;-1.3495,.4604,-1.4881;1.3513,-1.7601,1.808;1.7369,-1.2833,2.7196;.2716,-1.9192,1.9321;1.8512,-2.7244,1.6571;1.1763,2.0269,-1.3259;.0995,2.1571,-1.4856;1.5185,2.8337,-.6653;1.7006,2.091,-2.2868;-.6424,2.2939,1.112;-1.1173,3.3164,.8308; 0.6848755 0.6082628 0.4676070 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= 769 769 769 769 769 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -597.289762751078 -597.444786351179 -0.155023600101 -597.605754233070 -0.160967881892 -597.606011740377 -0.000257507307 -597.606078170410 -0.000066430033 -597.606088213150 -0.000010042739 -597.606089072399 -0.000000859249 -597.606089490331 -0.000000417932 -597.606089600823 -0.000000110492 -597.606089648648 -0.000000047825 -597.606089661230 -0.000000012583 -597.606089663921 -0.000000002691 -597.606089664351 -0.000000000430 -597.606089664439 -0.000000000088 -597.606089664469 -0.000000000030 -597.606089664 15 0.7610 5.942080536126e+02 -3.216279391384e+03 1.109944172533e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144513074 LenY= 3143913224 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. 0.7610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 B H C N C C N H H H N C H H C H H H C H H H C H H H C H H H C N 11 1 13 14 13 13 14 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 14 0.06252 -0.00576 -0.01237 0.01088 -0.00156 -0.00154 0.00662 -0.00012 -0.00017 -0.02799 0.02607 0.15427 -0.00431 -0.00376 -0.00017 0.00080 0.00040 0.00385 -0.00015 0.00070 0.00060 0.00440 -0.00151 0.00129 0.00068 0.00006 -0.00001 0.00105 0.00105 0.00002 -0.01515 0.00319 89.67872 -25.76850 -13.91087 3.51684 -1.75800 -1.73614 2.13875 -0.55391 -0.75638 -125.09452 8.42376 173.43129 -19.26149 -16.78832 -0.19213 3.59573 1.80716 17.20410 -0.16909 3.13952 2.66458 19.66774 -1.70107 5.75604 3.04130 0.28231 -0.01584 4.67806 4.70422 0.10713 -17.02628 1.03017 31.99960 -9.19484 -4.96374 1.25489 -0.62730 -0.61950 0.76316 -0.19765 -0.26989 -44.63684 3.00581 61.88460 -6.87298 -5.99049 -0.06856 1.28305 0.64484 6.13885 -0.06033 1.12026 0.95079 7.01794 -0.60698 2.05390 1.08521 0.10073 -0.00565 1.66925 1.67858 0.03823 -6.07540 0.36759 29.91360 -8.59545 -4.64017 1.17309 -0.58641 -0.57912 0.71341 -0.18476 -0.25230 -41.72704 2.80986 57.85045 -6.42494 -5.59998 -0.06409 1.19941 0.60280 5.73867 -0.05640 1.04723 0.88881 6.56045 -0.56742 1.92001 1.01447 0.09417 -0.00528 1.56043 1.56916 0.03574 -5.67936 0.34363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.051132 -0.001032 -0.011490 0.038916 0.002576 0.006552 0.060136 0.000337 0.000961 0.061713 0.245607 0.447209 0.022672 -0.009219 -0.005158 -0.003291 -0.002461 0.002296 -0.010310 -0.003464 -0.003105 -0.002033 0.001130 0.000583 0.001433 0.000355 0.000037 -0.000602 -0.000769 -0.000601 -0.007322 0.069096 0.009923 -0.008444 0.006397 -0.036135 -0.000925 -0.002285 -0.033295 -0.001349 0.000592 -0.007503 -0.099786 -0.144238 0.015432 0.016170 0.007016 0.007324 0.001096 -0.001110 0.003018 -0.003303 0.002123 -0.001533 0.000204 -0.000777 0.000912 0.000885 -0.000314 0.000325 0.001472 -0.000134 0.010471 -0.029102 -0.061055 0.009477 0.005093 -0.002781 -0.001651 -0.004267 -0.026840 0.001012 -0.001553 -0.054210 -0.145821 -0.302971 -0.038104 -0.006951 -0.001858 -0.004034 0.001365 -0.001186 0.007292 0.006767 0.000982 0.003566 -0.001334 0.000194 -0.002345 -0.001239 0.000277 0.000277 -0.000703 0.000735 -0.003148 -0.039994 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.097636 0.007017 0.022217 0.059655 0.006515 0.004450 0.051673 0.000581 -0.001578 0.080722 0.229146 0.404554 -0.024817 0.013235 -0.009078 -0.003574 -0.001854 -0.003842 0.000456 0.000036 -0.002806 0.002413 -0.002358 -0.001346 -0.002798 -0.001576 0.000142 0.000551 0.001300 0.000828 -0.014793 0.059019 0.025497 0.007865 0.019824 0.080241 0.003951 0.002581 0.060927 -0.001936 -0.000419 0.025112 0.179480 0.212301 -0.005337 0.008750 -0.002730 -0.000388 -0.002281 -0.003174 0.001271 0.001447 0.003504 -0.001799 0.000950 0.001874 0.002167 0.000774 -0.001052 -0.000393 -0.001247 -0.001024 0.000762 0.022575 0.022584 0.001152 0.025306 0.045399 0.005828 0.002876 0.029535 -0.000131 0.000392 0.017365 0.089546 0.104669 0.016367 -0.039760 0.007248 0.002941 0.005829 0.003602 -0.010232 -0.003207 -0.005733 -0.004634 -0.002026 -0.001704 -0.002746 -0.001251 -0.002570 -0.002288 -0.001724 -0.001694 -0.003891 0.015515 -0.5114 0.7457 -0.4271 -0.3923 0.2396 0.8881 0.7646 0.6217 0.17 -0.07 -0.0662 0.1362 -11.978 -11.338 23.317 -4.274 -4.046 8.32 -3.996 -3.782 7.778 1 B 11 -0.5686 0.8076 0.1564 0.6445 0.5556 -0.5253 0.5111 0.1979 0.8364 -0.0132 -0.0014 0.0146 -7.023 -0.743 7.766 -2.506 -0.265 2.771 -2.343 -0.248 2.59 2 H 1 0.8791 -0.4313 -0.2031 -0.1342 -0.6327 0.7626 0.4574 0.6431 0.6141 -0.027 -0.0194 0.0464 -3.619 -2.602 6.221 -1.291 -0.929 2.22 -1.207 -0.868 2.075 3 C 13 -0.3903 0.9085 -0.1494 -0.568 -0.1099 0.8157 0.7246 0.4032 0.5589 -0.0692 -0.0648 0.134 -2.67 -2.498 5.168 -0.953 -0.891 1.844 -0.891 -0.833 1.724 4 N 14 -0.2695 0.7703 -0.5779 0.7 -0.2555 -0.6669 0.6613 0.5843 0.4704 -0.0076 -0.0036 0.0111 -1.017 -0.478 1.495 -0.363 -0.171 0.533 -0.339 -0.16 0.499 5 C 13 0.0559 -0.6172 0.7848 -0.47 0.6773 0.5661 0.8809 0.4005 0.2522 -0.0063 -0.003 0.0093 -0.851 -0.398 1.25 -0.304 -0.142 0.446 -0.284 -0.133 0.417 6 C 13 -0.1565 -0.5791 0.8001 -0.5463 0.7256 0.4184 0.8229 0.3716 0.4299 -0.0601 -0.0552 0.1153 -2.319 -2.128 4.447 -0.828 -0.759 1.587 -0.774 -0.71 1.483 7 N 14 -0.5501 0.7561 -0.3547 0.5278 0.6439 0.5539 -0.6472 -0.1175 0.7532 -0.0017 -0.001 0.0027 -0.913 -0.526 1.438 -0.326 -0.188 0.513 -0.304 -0.175 0.48 8 H 1 0.0949 -0.1069 0.9897 0.667 0.7449 0.0165 0.739 -0.6586 -0.1419 -0.0016 -8.0E-4 0.0024 -0.873 -0.433 1.306 -0.311 -0.155 0.466 -0.291 -0.145 0.436 9 H 1 -0.443 0.7997 -0.4053 -0.3578 0.2568 0.8978 0.822 0.5427 0.1723 -0.061 -0.0592 0.1203 -32.559 -31.613 64.172 -11.618 -11.28 22.898 -10.86 -10.545 21.405 10 H 1 -0.2793 -0.1769 0.9438 -0.4559 0.8895 0.0318 0.8451 0.4213 0.3291 -0.2157 -0.214 0.4297 -8.32 -8.254 16.574 -2.969 -2.945 5.914 -2.775 -2.753 5.529 11 N 14 -0.3191 0.1445 0.9366 -0.3794 0.8862 -0.266 0.8685 0.4402 0.228 -0.3592 -0.3489 0.708 -48.195 -46.814 95.008 -17.197 -16.704 33.901 -16.076 -15.615 31.691 12 C 13 -0.0287 -0.282 0.959 0.6878 0.6906 0.2237 0.7254 -0.666 -0.1741 -0.0428 -0.004 0.0467 -22.813 -2.125 24.938 -8.14 -0.758 8.898 -7.61 -0.709 8.318 13 H 1 -0.4037 0.5683 0.717 0.9094 0.1637 0.3823 0.0999 0.8064 -0.5829 -0.0434 -0.0032 0.0466 -23.152 -1.686 24.838 -8.261 -0.601 8.863 -7.723 -0.562 8.285 14 H 1 0.8385 0.5162 -0.1745 0.3531 -0.2707 0.8956 -0.4151 0.8125 0.4092 -0.0102 -0.0051 0.0153 -1.366 -0.688 2.054 -0.487 -0.245 0.733 -0.456 -0.229 0.685 15 C 13 -0.5139 -0.3364 0.7892 0.8118 0.1068 0.5741 -0.2774 0.9356 0.2182 -0.005 -0.004 0.0091 -2.686 -2.153 4.839 -0.959 -0.768 1.727 -0.896 -0.718 1.614 16 H 1 0.1806 -0.6712 0.719 0.9451 0.3208 0.062 -0.2723 0.6683 0.6923 -0.0046 -0.0032 0.0079 -2.48 -1.729 4.209 -0.885 -0.617 1.502 -0.827 -0.577 1.404 17 H 1 0.1193 0.754 -0.646 0.7023 0.3959 0.5917 0.7018 -0.5242 -0.4823 -0.0048 -0.0025 0.0073 -2.563 -1.357 3.92 -0.915 -0.484 1.399 -0.855 -0.453 1.308 18 H 1 0.9766 -0.1494 -0.155 0.2135 0.7627 0.6105 0.027 -0.6293 0.7767 -0.0106 -0.005 0.0156 -1.42 -0.677 2.097 -0.507 -0.242 0.748 -0.474 -0.226 0.699 19 C 13 -0.4603 0.8362 0.2981 0.8795 0.4753 0.0247 0.121 -0.2735 0.9542 -0.0045 -0.0034 0.0079 -2.383 -1.816 4.199 -0.85 -0.648 1.498 -0.795 -0.606 1.401 20 H 1 0.7781 -0.1744 -0.6034 0.5242 0.7096 0.4709 -0.346 0.6827 -0.6435 -0.0052 -0.0038 0.0089 -2.771 -2.003 4.774 -0.989 -0.715 1.704 -0.924 -0.668 1.593 21 H 1 -0.4684 0.813 0.3457 0.8337 0.2772 0.4777 -0.2926 -0.512 0.8076 -0.0049 -0.0023 0.0072 -2.611 -1.207 3.818 -0.932 -0.431 1.362 -0.871 -0.403 1.273 22 H 1 0.2082 0.647 0.7335 0.7076 0.4181 -0.5696 0.6752 -0.6376 0.3708 -0.0029 -0.001 0.0039 -0.383 -0.138 0.521 -0.137 -0.049 0.186 -0.128 -0.046 0.174 23 C 13 -0.0474 0.7784 0.626 0.7702 0.4276 -0.4733 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2025-07-14T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-597.6060897 S2=0.761003 S2-1=0. S2A=0.750065 RMSD=7.219e-09 Dipole=1.9779301,2.4971407,1.443988 Quadrupole=3.5883487,-7.0551124,3.4667636,-2.5567472,0.1215255,-8.8656224 PG=C01 [X(C9H18B1N4)] 0 -0.0807148835 -0.8445088851 -1.4688639291 0 0.1990815017 -0.6533386906 -2.6396699502 0 1.007525705 -0.29089853 -0.4846099701 0 1.4627352653 -0.7518740451 0.711428793 0 2.3206177003 0.168575573 1.2845655065 0 2.4038667295 1.2203084502 0.4350781127 0 1.594062004 0.9261319115 -0.6433525021 0 2.8006778239 -0.007103524 2.2423719951 0 2.9645359884 2.147290354 0.5060244834 0 -1.1250401317 0.0036481951 -1.2335468117 0 -2.3707037481 1.1199717829 0.535667225 0 -2.4548194584 0.8028992933 -0.8216835413 0 -3.1892955648 0.0269422033 -1.0630520817 0 -2.4738414657 1.6728709383 -1.4895196511 0 -1.483659982 2.1973904865 0.8917918507 0 -1.6520120831 3.0588310754 0.2280373566 0 -1.679555951 2.52376929 1.9249315671 0 -0.4106045654 1.9151906303 0.8249684847 0 -2.3406548143 0.0026328315 1.4476691007 0 -2.5879579308 0.3365046714 2.467536386 0 -3.0738863352 -0.7557401948 1.1406227608 0 -1.3466921071 -0.4890549596 1.4776929181 0 1.3530687942 1.7898481629 -1.7792175944 0 1.7353248438 1.3304532454 -2.7010642648 0 0.2735338144 1.9543474849 -1.8976360738 0 1.8558789301 2.7495505858 -1.6100491765 0 1.1744409409 -2.0588146239 1.2784876657 0 0.0977145555 -2.1892597835 1.4379036628 0 1.5129561084 -2.8531006839 0.6010903847 0 1.700706143 -2.1435547097 2.2367545357 0 -0.6502654967 -2.2718633633 -1.160193478 0 -1.1273933307 -3.2984991723 -0.8985747647