TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node047.lawrence 2024-02-09T14:42:50.352 c 1-9,11-13 c def2-TZVP h 10,14-20 h def2-TZVP n 21-22 n def2-TZVP uhf dft pbe0 m4 rij c h n def2-TZVP def2-TZVP def2-TZVP 5s3p2d1f 3s1p 5s3p2d1f 172.1418 AuxInfo=1/0/N:1,6,11,12,2,5,9,13,3,4,8,7,22,21/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:22nC3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHN2N2/rB:s1;s2;s3;s4;s1s5;;s7;s8;s9;s9;s11;s7s12;s1;s2;s5;s6;s11;s12;s13;s4s7;s3s8;/rC:-14.1809,-.2523,-.0052;-12.8207,-.2612,-.014;-12.0986,.9625,-.0238;-12.8266,2.201,-.0302;-14.2471,2.1653,-.0252;-14.9009,.9725,-.0103;-10.869,3.3519,-.025;-10.141,2.1133,-.0186;-8.7205,2.1491,-.0049;-8.1938,1.2023,-.0011;-8.0669,3.342,.0079;-8.7869,4.5668,.0017;-10.147,4.5756,-.0172;-14.7291,-1.1873,.0067;-12.2496,-1.182,-.0092;-14.7739,3.1121,-.0283;-15.9846,.9484,-.0016;-6.9833,3.3662,.0226;-8.2387,5.5019,.0117;-10.7181,5.4964,-.0227;-12.1999,3.3753,-.0328;-10.7677,.939,-.0196; disp3 c h n 12 8 2 46 8 46 31 6 31 def2-TZVP def2-TZVP def2-TZVP [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] [5s3p2d1f|11s6p2d1f] c1 c1(z) ridft -21.70130902 4.07652076 -0.02868314 -21.70131219 4.07652418 -0.02769163 2024-02-09T14:43:50.583 -571.1523326958 172.1418 AuxInfo=1/0/N:1,6,11,12,2,5,9,13,3,4,8,7,22,21/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:22nC3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHN2N2/rB:s1;s2;s3;s4;s1s5;;s7;s8;s9;s9;s11;s7s12;s1;s2;s5;s6;s11;s12;s13;s4s7;s3s8;/rC:-14.1809,-.2523,-.0052;-12.8207,-.2612,-.014;-12.0986,.9625,-.0238;-12.8266,2.201,-.0302;-14.2471,2.1653,-.0252;-14.9009,.9725,-.0103;-10.869,3.3519,-.025;-10.141,2.1133,-.0186;-8.7205,2.1491,-.0049;-8.1938,1.2023,-.0011;-8.0669,3.342,.0079;-8.7869,4.5668,.0017;-10.147,4.5756,-.0172;-14.7291,-1.1873,.0067;-12.2496,-1.182,-.0092;-14.7739,3.1121,-.0283;-15.9846,.9484,-.0016;-6.9833,3.3662,.0226;-8.2387,5.5019,.0117;-10.7181,5.4964,-.0227;-12.1999,3.3753,-.0328;-10.7677,.939,-.0196; a 482 47 482 47 783.670369623 -0.009687323 nppa 1082 nspa 92 nsph 32 nps 759 npspher 279 disex 10.0000 disex2 4537.13 rsolv [A] 3.1800 routf 0.8500 phsran 0.0 ampran 0.10E-04 cavity closed epsilon 7.580 refind 1.300 fepsi 0.8143564 V1.0 V1.0 area 743.04 volume 1482.51 cosmo -0.031368 correction 0.031327 total -0.000041 -571.1523326957850 -571.1522398261 -0.0095375889 -0.0094447192 c h n 2.00 1.30 1.83 1-9,11-13 10,14-20 21,22 -0.00000000 94.000000 -94.000000 0.000000 0.000000 -2039.923346 2039.923179 -0.000167 383.193273 -383.193106 0.000166 -2.603013 2.621770 0.018757 0.0477 -53.712994 20.393827 45905.358897 -45950.290982 -44.932086 2433.601506 -2487.185007 -53.583501 0.125449 -62.748843 -62.623394 -7628.699327 7636.460157 7.760830 60.623148 -60.998634 -0.375486 -10.487138 10.567244 0.080106 alpha a 1-47 beta a 1-47