TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node030.lawrence 2023-07-20T15:42:48.845 c 1-2,4-5 c def2-TZVP n 3,6 n def2-TZVP h 7-10 h def2-TZVP uhf rij dft pbe0 m4 c n h def2-TZVP def2-TZVP def2-TZVP 5s3p2d1f 5s3p2d1f 3s1p 76.0562 AuxInfo=1/0/N:1,2,5,4,6,3/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.2,6.2/rA:10nC3C3N2C3C3N2HHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;/rC:-1.1293,.6987,0;-1.1293,-.6987,0;0,-1.4007,0;1.1293,-.6987,0;1.1293,.6987,0;0,1.4007,0;-2.0713,1.261,0;-2.0713,-1.261,0;2.0713,-1.261,0;2.0713,1.261,0; disp3 c n h 4 2 4 46 46 8 31 31 6 def2-TZVP def2-TZVP def2-TZVP [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] d2h c2(z) c2(x) mirror plane sigma(xy) ridft 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2023-07-20T15:42:53.745 -264.1087499357 76.0562 AuxInfo=1/0/N:1,2,5,4,6,3/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.2,6.2/rA:10nC3C3N2C3C3N2HHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;/rC:-1.1293,.6987,0;-1.1293,-.6987,0;0,-1.4007,0;1.1293,-.6987,0;1.1293,.6987,0;0,1.4007,0;-2.0713,1.261,0;-2.0713,-1.261,0;2.0713,-1.261,0;2.0713,1.261,0; ag b1g b2g b3g au b1u b2u b3u 40 33 14 18 14 18 40 33 6 3 1 1 0 1 5 4 210 21 209.016333620 -0.002293432 nppa 1082 nspa 92 nsph 32 nps 436 npspher 250 disex 10.0000 disex2 4576.00 rsolv [A] 1.3000 routf 0.8500 phsran 0.0 ampran 0.10E-04 cavity closed epsilon 2.380 refind 1.300 fepsi 0.4791667 V1.0 V1.0 area 401.67 volume 674.51 cosmo -0.022602 correction 0.022009 total -0.000593 -264.1087499357024 -264.1088138779 -0.0043533341 -0.0044172763 c n h 2.00 1.83 1.30 1,2,4,5 3,6 7-10 -0.00000000 42.000000 -42.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.0000 -25.539359 10.079540 170.596644 -189.807306 -19.210662 162.645500 -193.305328 -30.659827 0.000000 -26.747589 -26.747589 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 alpha ag b1g b2g b3g b1u b2u b3u 1-6 1-3 1 1 1 1-5 1-4 beta ag b1g b2g b3g b1u b2u b3u 1-6 1-3 1 1 1 1-5 1-4