ChemShell job c 1,3-6,9-17 c def2-TZVPD n 2,8 n def2-TZVPD h 7,18-21,26 h def2-TZVPD s 22-25,30 s def2-TZVPD li 27-29,31 li def2-TZVPD uhf dft cam-b3lyp m4 rij c n h s li def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD 6s3p3d1f 6s3p3d1f 3s2p 6s6p3d1f 5s4p 384.25219999999985 AuxInfo=1/1/N:15,16,14,11,1,3,9,13,17,10,5,6,12,4,2,8,22,25,24,23;28;29;27;31;30/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15-1,17.1,18.1;;;;;/rA:31nC3NC3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHS3S3SS1HLi2Li2LiSLi2/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s13;s17;s23;s10;s8;s22s24;s22s23;;s29;s2s30;/rC:-1.4103,-2.4875,-.277;-2.3751,-1.6113,-.2005;-.0338,-2.1658,-.3013;-2.0324,-.2989,-.1423;.3347,-.8056,-.2986;-.7107,.1316,-.2263;-1.699,-3.533,-.316;-3.0226,.6076,-.001;-.4364,1.5226,-.2151;-2.8192,1.9564,.0587;-1.487,2.4036,-.0719;1.7007,-.3947,-.3307;1.9497,1.0331,-.5538;.9136,1.9167,-.4294;.956,-3.1538,-.2966;2.2654,-2.7699,-.1759;2.6465,-1.4143,-.1516;.6857,-4.2022,-.3221;3.0345,-3.5227,-.0645;1.1124,2.9712,-.5787;-1.3081,3.4703,-.0576;3.4552,1.7119,-1.1476;4.3733,-1.208,.2204;4.51,-.0284,1.9136;-4.1199,3.0014,.2796;-4.0111,.2526,.0919;4.3338,2.1269,1.0157;5.0963,.1277,-1.6556;-7.8715,-1.7518,.3862;-5.8816,-.8133,.2527;-4.3017,-2.2811,-.2488;/R:/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,29,31,27,28,8,2,25,30,24,22,23/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,21.1,24.3,25.3 c n h s li 14 2 6 5 4 52 52 11 72 23 37 37 9 46 17 def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD [6s3p3d1f|12s6p3d1f] [6s3p3d1f|12s6p3d1f] [3s2p|5s2p] [6s6p3d1f|15s10p4d1f] [5s4p|11s4p] c1 c1(z) ChemShell job 0.00074796 0.00017910 0.00070846 0.00206358 -0.01414364 -0.00326208 Memory allocated for RI-J 749 MByte 2025-08-11T18:31:07.082 -2668.062501446 384.25219999999985 AuxInfo=1/1/N:15,16,14,11,1,3,9,13,17,10,5,6,12,4,2,8,22,25,24,23;28;29;27;31;30/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15-1,17.1,18.1;;;;;/rA:31nC3NC3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHS3S3SS1HLi2Li2LiSLi2/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s13;s17;s23;s10;s8;s22s24;s22s23;;s29;s2s30;/rC:-1.4103,-2.4875,-.277;-2.3751,-1.6113,-.2005;-.0338,-2.1658,-.3013;-2.0324,-.2989,-.1423;.3347,-.8056,-.2986;-.7107,.1316,-.2263;-1.699,-3.533,-.316;-3.0226,.6076,-.001;-.4364,1.5226,-.2151;-2.8192,1.9564,.0587;-1.487,2.4036,-.0719;1.7007,-.3947,-.3307;1.9497,1.0331,-.5538;.9136,1.9167,-.4294;.956,-3.1538,-.2966;2.2654,-2.7699,-.1759;2.6465,-1.4143,-.1516;.6857,-4.2022,-.3221;3.0345,-3.5227,-.0645;1.1124,2.9712,-.5787;-1.3081,3.4703,-.0576;3.4552,1.7119,-1.1476;4.3733,-1.208,.2204;4.51,-.0284,1.9136;-4.1199,3.0014,.2796;-4.0111,.2526,.0919;4.3338,2.1269,1.0157;5.0963,.1277,-1.6556;-7.8715,-1.7518,.3862;-5.8816,-.8133,.2527;-4.3017,-2.2811,-.2488;/R:/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,29,31,27,28,8,2,25,30,24,22,23/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,21.1,24.3,25.3 a 944 98 944 98 nppa 1082 nspa 92 nsph 32 nps 1270 npspher 600 disex 10.0000 disex2 5060.00 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 1279.41 volume 2821.13 cosmo -0.066597 correction 0.063517 total -0.003080 -2668.0625014457128 -2668.0732646540 -0.1900764854 -0.2008396937 c n h s li 2.00 1.83 1.30 2.16 1.57 1,3-6,9-17 2,8 7,18-21,26 22-25,30 27-29,31 -0.00000000 196.000000 -196.000000 0.000000 -0.000000 0.404462 5.382654 5.787116 -2.772153 -3.212625 -5.984778 -0.639368 -2.330649 -2.970017 22.4667 -105.911186 152.409117 8514.260281 -8590.823497 -76.563216 2271.492085 -2379.715673 -108.223588 365.153195 -498.099949 -132.946754 -371.147180 451.347609 80.200429 65.658020 -85.401466 -19.743446 -29.842278 40.894313 11.052035 alpha a 1-98 beta a 1-98