ChemShell job c 1,3-6,8-14,18,20-22,29-31 c def2-TZVPD n 2,7,19 n def2-TZVPD h 15-17,23-26 h def2-TZVPD s 27-28 s def2-TZVPD uhf dft cam-b3lyp m4 rij c n h s def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD 6s3p3d1f 6s3p3d1f 3s2p 6s6p3d1f 334.3533999999999 AuxInfo=1/0/N:13,12,22,21,10,9,8,11,18,30,6,5,14,31,3,29,4,1,20,7,2,19,27,28/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1/rA:31nC3N2C3C3C3C3N2C3C3C3C3C3C3C3HHHC3NC3C3C3HHHHS1SC3C3C3/rB:s1;s1;s2;s3;s4s5;s4;s6;s7;s8s9;s5;s11;s8s12;s3;s13;s10;s9;s14;s1;s18s19;;s18s21;s21;s22;s19;s12;s20;;s11s28;s21s28;s14s29s30;/rC:-1.5818,-2.626,-.445;-2.6409,-1.8988,-.2494;-.2864,-2.0939,-.586;-2.4612,-.547,-.1882;-.0477,-.7233,-.528;-1.1858,.0734,-.3227;-3.5594,.1887,.0036;-1.0659,1.476,-.257;-3.4332,1.5035,.0625;-2.2311,2.1997,-.0594;1.272,-.1272,-.6749;1.35,1.3049,-.5978;.2452,2.0597,-.4006;.7577,-2.9773,-.7978;.334,3.137,-.348;-2.2226,3.2797,.0009;-4.3498,2.0614,.2181;.6775,-4.3697,-.8987;-1.672,-4.0081,-.5307;-.6705,-4.9214,-.7463;3.1443,-4.3996,-1.2687;1.8741,-5.0467,-1.1318;4.0202,-5.0055,-1.4518;1.8545,-6.1258,-1.2183;-2.6017,-4.3976,-.4276;2.3168,1.7794,-.7021;-1.0172,-6.5337,-.8202;4.0448,-1.4279,-1.1673;2.286,-1.0397,-.8775;3.1685,-3.0299,-1.1575;1.9727,-2.3895,-.9266; c n h s 19 3 7 2 52 52 11 72 37 37 9 46 def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD [6s3p3d1f|12s6p3d1f] [6s3p3d1f|12s6p3d1f] [3s2p|5s2p] [6s6p3d1f|15s10p4d1f] c1 c1(z) ChemShell job 0.17497059 -3.59252575 -1.21946468 0.16717072 -3.54842117 -1.21612273 Memory allocated for RI-J 772 MByte 2025-10-09T15:45:45.766 -1688.789228771 334.3533999999999 AuxInfo=1/0/N:13,12,22,21,10,9,8,11,18,30,6,5,14,31,3,29,4,1,20,7,2,19,27,28/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1/rA:31nC3N2C3C3C3C3N2C3C3C3C3C3C3C3HHHC3NC3C3C3HHHHS1SC3C3C3/rB:s1;s1;s2;s3;s4s5;s4;s6;s7;s8s9;s5;s11;s8s12;s3;s13;s10;s9;s14;s1;s18s19;;s18s21;s21;s22;s19;s12;s20;;s11s28;s21s28;s14s29s30;/rC:-1.5818,-2.626,-.445;-2.6409,-1.8988,-.2494;-.2864,-2.0939,-.586;-2.4612,-.547,-.1882;-.0477,-.7233,-.528;-1.1858,.0734,-.3227;-3.5594,.1887,.0036;-1.0659,1.476,-.257;-3.4332,1.5035,.0625;-2.2311,2.1997,-.0594;1.272,-.1272,-.6749;1.35,1.3049,-.5978;.2452,2.0597,-.4006;.7577,-2.9773,-.7978;.334,3.137,-.348;-2.2226,3.2797,.0009;-4.3498,2.0614,.2181;.6775,-4.3697,-.8987;-1.672,-4.0081,-.5307;-.6705,-4.9214,-.7463;3.1443,-4.3996,-1.2687;1.8741,-5.0467,-1.1318;4.0202,-5.0055,-1.4518;1.8545,-6.1258,-1.2183;-2.6017,-4.3976,-.4276;2.3168,1.7794,-.7021;-1.0172,-6.5337,-.8202;4.0448,-1.4279,-1.1673;2.286,-1.0397,-.8775;3.1685,-3.0299,-1.1575;1.9727,-2.3895,-.9266; a 969 87 969 87 nppa 1082 nspa 92 nsph 32 nps 1278 npspher 520 disex 10.0000 disex2 5236.99 rsolv [A] 1.3000 routf 0.8500 phsran 0.0 ampran 0.10E-04 cavity closed epsilon 89.800 refind 1.300 fepsi 0.9833887 V1.0 V1.0 area 1083.92 volume 2353.19 cosmo -0.044090 correction 0.042564 total -0.001526 -1688.7892287712471 -1688.7906622249 -0.0293597327 -0.0307931864 c n h s 2.00 1.83 1.30 2.16 1,3-6,8-14,18,20-22,29-31 2,7,19 15-17,23-26 27,28 0.00000000 174.000000 -174.000000 -0.000000 -0.000000 29.087705 -26.173228 2.914476 -617.425283 620.170622 2.745339 -211.605356 211.372563 -0.232793 10.1940 -119.103284 36.357579 3156.970438 -3274.402400 -117.431962 6447.382764 -6573.616816 -126.234052 352.137472 -465.781310 -113.643838 -757.837731 738.233778 -19.603954 -521.579482 517.827781 -3.751701 1136.632680 -1137.347437 -0.714758 alpha a 1-87 beta a 1-87