TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node019.lawrence 2024-02-09T14:43:46.158 c 1-9,11-13 c def2-TZVP h 10,14-22 h def2-TZVP n 23-24 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:1,6,11,12,2,5,9,13,3,4,8,7,24,23/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/rA:24nC3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHHNN/rB:s1;s2;s3;s4;s1s5;;s7;s8;s9;s9;s11;s7s12;;s1;s2;s5;s6;;s11;s12;s13;s4s7s19;s3s8s14;/rC:-14.2314,-.2583,.1679;-12.8494,-.2494,.0015;-12.1688,.9401,-.1923;-12.8796,2.1492,-.1981;-14.2507,2.1346,-.0104;-14.9316,.9328,.1616;-10.7977,3.3732,-.1938;-10.0868,2.1641,-.1889;-8.7168,2.1799,.0075;-8.1728,1.2406,.0133;-8.0374,3.3828,.1785;-8.7378,4.5737,.1743;-10.1187,4.5637,-.0008;-10.2915,.1301,-.2678;-14.7486,-1.2,.3048;-12.2931,-1.1815,.0089;-14.7945,3.0741,-.0125;-16.0066,.9399,.2936;-12.6742,4.1827,-.2858;-6.9632,3.3765,.3171;-8.2216,5.5162,.31;-10.6751,5.4957,-.0018;-12.1694,3.3247,-.4326;-10.7954,.9874,-.4214; disp3 c h n 12 10 2 46 8 46 31 6 31 def2-TZVP def2-TZVP def2-TZVP [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] [5s3p2d1f|11s6p2d1f] c1 c1(z) ridft -21.70099290 4.07621645 -0.12853602 -21.70103888 4.07625437 -0.11528881 2024-02-09T14:44:44.610 -572.3719745701 172.1418 AuxInfo=1/0/N:1,6,11,12,2,5,9,13,3,4,8,7,24,23/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/rA:24nC3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHHNN/rB:s1;s2;s3;s4;s1s5;;s7;s8;s9;s9;s11;s7s12;;s1;s2;s5;s6;;s11;s12;s13;s4s7s19;s3s8s14;/rC:-14.2314,-.2583,.1679;-12.8494,-.2494,.0015;-12.1688,.9401,-.1923;-12.8796,2.1492,-.1981;-14.2507,2.1346,-.0104;-14.9316,.9328,.1616;-10.7977,3.3732,-.1938;-10.0868,2.1641,-.1889;-8.7168,2.1799,.0075;-8.1728,1.2406,.0133;-8.0374,3.3828,.1785;-8.7378,4.5737,.1743;-10.1187,4.5637,-.0008;-10.2915,.1301,-.2678;-14.7486,-1.2,.3048;-12.2931,-1.1815,.0089;-14.7945,3.0741,-.0125;-16.0066,.9399,.2936;-12.6742,4.1827,-.2858;-6.9632,3.3765,.3171;-8.2216,5.5162,.31;-10.6751,5.4957,-.0018;-12.1694,3.3247,-.4326;-10.7954,.9874,-.4214; a 494 48 494 48 814.007564788 -0.011245651 nppa 1082 nspa 92 nsph 32 nps 820 npspher 286 disex 10.0000 disex2 4353.25 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 757.93 volume 1526.11 cosmo -0.033920 correction 0.033771 total -0.000149 -572.3719745700756 -572.3720082030 -0.0133951158 -0.0134287488 c h n 2.00 1.30 1.83 1-9,11-13 10,14-22 23,24 -0.00000000 96.000000 -96.000000 0.000000 0.000000 -2083.299732 2083.299109 -0.000623 391.320420 -391.320008 0.000412 -11.067725 11.318449 0.250724 0.6373 -57.212382 19.886895 46892.734893 -46948.167554 -55.432661 2495.545338 -2545.172129 -49.626792 16.710329 -83.288021 -66.577692 -7789.205996 7783.955499 -5.250497 243.980750 -249.377213 -5.396462 -44.949963 45.914951 0.964988 alpha a 1-48 beta a 1-48