ChemShell job c 1-3,5-7,10,12-20 c def2-TZVPD h 4,8-9,11,21-24 h def2-TZVPD s 25-28 s def2-TZVPD li 29-37 li def2-TZVPD uhf dft cam-b3lyp m4 rij c h s li def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD 6s3p3d1f 3s2p 6s6p3d1f 5s4p 382.9001999999997 AuxInfo=1/0/N:5,2,7,17,18,10,20,14,19,1,6,16,13,15,3,12,25;29;30;31;32;33;34;35;36;37;26;27;28/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1;;;;;;;;;;;;/rA:37nC3C3C3HC3C3C3HHC3HC3C3CC3C3C3C3C3C3HHHHS5S5SSLi5Li2Li2Li3Li4Li4Li2Li3Li2/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s6;s10;s3;s12;s10s13;s13;s12;s1;s16s17;s15;s16s19;s19;s20;s18;s17;s15;;;;s26s27s28;s27s28;s25s26;s26s28s29;s25s26s27s29;s14s25s27;s27s28;s14s27s34;s25s26;/rC:-2.0368,-2.5946,-.0535;-3.1109,-1.673,.0808;-.716,-2.0914,-.2794;-4.1126,-2.0513,.2516;-2.8792,-.3097,-.0065;-.5023,-.6877,-.3695;-1.6069,.1939,-.226;-3.7123,.3775,.0987;-1.4407,1.2634,-.2934;.8162,-.2354,-.6042;.9313,.8534,-.643;.3916,-2.9854,-.4163;1.7079,-2.4607,-.65;1.9353,-1.0508,-.7594;2.7773,-3.42,-.7612;.1543,-4.395,-.322;-2.2211,-3.9879,.0248;-1.1582,-4.8582,-.1047;2.5276,-4.7823,-.6602;1.2535,-5.2795,-.4524;3.3566,-5.4764,-.7511;1.0893,-6.3486,-.3833;-1.3261,-5.9278,-.0384;-3.2206,-4.3754,.1916;4.4437,-2.8828,-1.0562;7.4715,-1.9837,-2.1782;4.7858,.8617,-2.2938;8.2865,1.8503,-1.8639;7.081,.2027,-3.044;6.4443,1.2275,-.5897;6.2456,-4.0101,-2.29;9.0637,-.3399,-1.4677;5.1679,-1.4307,-2.7692;3.9502,-.5651,-.5124;6.2899,2.7115,-2.7951;2.508,.2162,-2.3811;6.6186,-2.3437,-.0188;/R:/0/N:5,2,7,17,18,20,19,10,1,16,6,15,3,12,13,14,30,35,31,37,36,32,34,33,29,28,25,26,27/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,20.2,21.3,22.3,23.4,24.4,25.5,27.5,28.5 c h s li 16 8 4 9 52 11 72 23 37 9 46 17 def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD [6s3p3d1f|12s6p3d1f] [3s2p|5s2p] [6s6p3d1f|15s10p4d1f] [5s4p|11s4p] c1 c1(z) ChemShell job 5.46682729 -2.94304928 -2.00834617 5.18915743 -3.03187835 -1.94597715 Memory allocated for RI-J 937 MByte 2025-11-05T20:25:19.210 -2275.627350098 382.9001999999997 AuxInfo=1/0/N:5,2,7,17,18,10,20,14,19,1,6,16,13,15,3,12,25;29;30;31;32;33;34;35;36;37;26;27;28/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1;;;;;;;;;;;;/rA:37nC3C3C3HC3C3C3HHC3HC3C3CC3C3C3C3C3C3HHHHS5S5SSLi5Li2Li2Li3Li4Li4Li2Li3Li2/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s6;s10;s3;s12;s10s13;s13;s12;s1;s16s17;s15;s16s19;s19;s20;s18;s17;s15;;;;s26s27s28;s27s28;s25s26;s26s28s29;s25s26s27s29;s14s25s27;s27s28;s14s27s34;s25s26;/rC:-2.0368,-2.5946,-.0535;-3.1109,-1.673,.0808;-.716,-2.0914,-.2794;-4.1126,-2.0513,.2516;-2.8792,-.3097,-.0065;-.5023,-.6877,-.3695;-1.6069,.1939,-.226;-3.7123,.3775,.0987;-1.4407,1.2634,-.2934;.8162,-.2354,-.6042;.9313,.8534,-.643;.3916,-2.9854,-.4163;1.7079,-2.4607,-.65;1.9353,-1.0508,-.7594;2.7773,-3.42,-.7612;.1543,-4.395,-.322;-2.2211,-3.9879,.0248;-1.1582,-4.8582,-.1047;2.5276,-4.7823,-.6602;1.2535,-5.2795,-.4524;3.3566,-5.4764,-.7511;1.0893,-6.3486,-.3833;-1.3261,-5.9278,-.0384;-3.2206,-4.3754,.1916;4.4437,-2.8828,-1.0562;7.4715,-1.9837,-2.1782;4.7858,.8617,-2.2938;8.2865,1.8503,-1.8639;7.081,.2027,-3.044;6.4443,1.2275,-.5897;6.2456,-4.0101,-2.29;9.0637,-.3399,-1.4677;5.1679,-1.4307,-2.7692;3.9502,-.5651,-.5124;6.2899,2.7115,-2.7951;2.508,.2162,-2.3811;6.6186,-2.3437,-.0188;/R:/0/N:5,2,7,17,18,20,19,10,1,16,6,15,3,12,13,14,30,35,31,37,36,32,34,33,29,28,25,26,27/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,20.2,21.3,22.3,23.4,24.4,25.5,27.5,28.5 a 1001 98 1001 98 nppa 1082 nspa 92 nsph 32 nps 1520 npspher 680 disex 10.0000 disex2 4610.50 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 1353.68 volume 3116.98 cosmo -0.077233 correction 0.074345 total -0.002888 -2275.6273500976918 -2275.6350624286 -0.2196898655 -0.2274021964 c h s li 2.00 1.30 2.16 1.57 1-3,5-7,10,12-20 4,8,9,11,21-24 25-28 29-37 0.79265224 195.000000 -195.000000 -0.000000 1.000000 1011.885699 -1001.407598 10.478100 -591.216278 592.347507 1.131229 -379.465544 377.541313 -1.924231 27.2303 -99.559760 127.283770 14628.388676 -14683.930871 -55.542195 5014.646376 -5147.822497 -133.176121 1317.780639 -1427.741602 -109.960963 -934.209305 873.059662 -61.149642 -3870.728138 3863.764747 -6.963391 487.677876 -482.705641 4.972235 alpha a 1-98 beta a 1-97