TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node034.lawrence 2023-09-05T12:53:08.904 f 1 f def2-TZVP v 2-7 v def2-TZVP o 8-24,56,62,67 o def2-TZVP c 25,28-29,33-34,39-40,45-46,50-51,57,63-64,68,70,74,78,82,86,90,94,98,102, c def2-TZVP h 26-27,30-32,35-38,41-44,47-49,52-55,58-61,65-66,69,71-73,75-77,79-81,83-85, h def2-TZVP uhf dft pbe0 m4 rij f v o c h def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP 5s3p2d1f 6s4p4d1f 5s3p2d1f 5s3p2d1f 3s1p 980.9350032000012 AuxInfo=1/0/N:64,63,62;70,68,67;94,25,13;106,57,14;110,29,16;86,34,18;78,39,19;114,40,20;102,45,21;90,46,22;82,50,23;118,51,24;74,28,15;98,33,17;1;8;9;10;11;12;56;3;5;6;7;2;4/CRV:;;10*3.1;2*3-1;;;;;;;;;;;;;/rA:127nF2VVVVVVO1O1O1O1O1O3O3OO3OO3O3O3O3O3O3O3CHHCCHHHCCHHHHCCHHHHCCHHHCCHHHHO1CHHHHO3CCHHO3CHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHHHHHHH/rB:;s1;;s1;;;s2;s4;s5;s6;s7;s2s7;s3s6;s4;s3s5;s2;s3s5;s4s6;s5s7;s4s6;s5s7;s3s6;s2s7;s13;s25;s25;s15;s16;s28;s28;s29;s17;s18;s33;s34;s33;s34;s19;s20;s39;s40;s39;s40;s21;s22;s46;s45;s46;s23;s24;s50;s51;s50;s51;s3;s14;s57;s57;s29;s45;s4;s62;s63;s63;s63;s2;s67;s68;s68;s68;s67;s62;s28;s74;s74;s74;s39;s78;s78;s78;s50;s82;s82;s82;s34;s86;s86;s86;s46;s90;s90;s90;s25;s94;s94;s94;s33;s98;s98;s98;s45;s102;s102;s102;s57;s106;s106;s106;s29;s110;s110;s110;s40;s114;s114;s114;s51;s118;s118;s118;s70;s70;s70;s64;s64;s64;/rC:-1.147,-.5393,.1235;3.599,-.8106,-.0846;-3.1847,.0262,.3537;1.1774,3.4062,-.3999;-1.8427,-2.5074,.0256;-1.7942,2.7943,.371;1.2341,-2.8979,-.1426;4.999,-1.5257,-.0563;1.5821,4.9332,-.4577;-2.6252,-3.8753,-.1554;-2.6054,4.0541,.855;1.8391,-4.3489,-.1758;2.4722,-1.8459,-1.3355;-2.4265,1.3878,1.5907;1.7998,2.2374,-1.7731;-2.8638,-1.5972,1.5065;3.8253,.6932,1.1437;-3.0975,-1.3555,-1.1262;-.6607,3.5371,-1.1194;-.257,-3.0115,1.1496;.0813,2.6372,1.0237;-.3164,-2.7041,-1.282;-2.7048,1.5868,-.8243;2.2579,-1.6644,1.0466;2.9648,-2.2192,-2.6068;2.119,-2.4927,-3.2438;3.434,-1.3379,-3.0579;1.0574,1.8035,-2.9007;-3.7443,-2.1201,2.461;.3785,2.5996,-3.2169;1.7674,1.6389,-3.7234;-3.1983,-2.8441,3.0824;4.612,.6887,2.3048;-4.3133,-1.8491,-1.6373;4.2848,1.516,2.9518;-4.9633,-.9963,-1.8706;4.4494,-.2327,2.8765;-4.8325,-2.4434,-.8779;-1.0552,4.5295,-2.044;-.3724,-3.8655,2.2628;-1.9751,4.1965,-2.5387;.5264,-3.771,2.8833;-.2817,4.6045,-2.8197;-1.2137,-3.5132,2.8707;.5602,1.6676,1.9497;-.5235,-2.8336,-2.6632;-1.4624,-2.331,-2.9085;1.3987,1.1304,1.5002;.2622,-2.3018,-3.207;-3.0071,1.6451,-2.1939;2.1001,-1.554,2.4438;-2.1845,2.1371,-2.7233;1.0411,-1.6897,2.6747;-3.0601,.6177,-2.5686;2.3672,-.5383,2.7449;-4.7546,.1713,.5079;-2.6793,1.4878,2.9667;-1.9356,2.156,3.4182;-2.5376,.4958,3.4147;-4.0545,-1.3033,3.1275;-.2274,.928,2.0995;2.9526,2.9227,.6016;4.0216,3.8543,.6622;3.8858,4.7676,1.8574;4.96,3.2926,.7085;4.0239,4.4392,-.2605;3.6473,.6442,-1.5249;4.8556,1.3589,-1.7536;5.342,1.5562,-.7934;5.7707,.5679,-2.6559;4.591,2.3228,-2.1999;2.8306,1.3313,-1.584;3.3061,1.9634,.8195;.2911,.5391,-2.6013;-.2831,.2204,-3.4755;.9711,-.2667,-2.3234;-.4009,.6727,-1.7688;-1.2777,5.886,-1.4111;-2.0571,5.825,-.651;-.3581,6.2413,-.9459;-1.585,6.6008,-2.1805;-4.316,2.3701,-2.4166;-5.1155,1.8624,-1.8726;-4.2545,3.3958,-2.0429;-4.5695,2.3977,-3.4804;-4.1048,-2.6932,-2.8757;-3.6186,-2.1158,-3.6672;-3.4882,-3.5624,-2.6406;-5.0689,-3.047,-3.2537;-.5651,-4.2914,-3.063;-1.3504,-4.8042,-2.5036;-.7628,-4.396,-4.1338;.3865,-4.7763,-2.8293;3.9419,-3.3724,-2.5371;3.4657,-4.2432,-2.0835;4.2772,-3.6337,-3.5451;4.8102,-3.1053,-1.9329;6.0923,.8157,2.0026;6.3158,1.7655,1.5098;6.6767,.768,2.9261;6.4055,.0016,1.3461;.9899,2.3211,3.2403;.1594,2.8634,3.6971;1.3389,1.5641,3.9484;1.8007,3.0278,3.0559;-4.0736,2.0094,3.2377;-4.1867,3.0025,2.7982;-4.815,1.3488,2.7838;-4.2568,2.0721,4.3146;-4.9726,-2.7851,1.8758;-5.5996,-3.1867,2.6784;-5.5523,-2.0563,1.3072;-4.6759,-3.602,1.2155;-.5701,-5.315,1.8742;-1.4779,-5.4245,1.2797;.2784,-5.6616,1.2813;-.652,-5.9339,2.773;2.9626,-2.5724,3.1555;2.8297,-2.5048,4.2387;2.7048,-3.5833,2.8316;4.0181,-2.4137,2.9193;5.3031,.3948,-3.6276;6.0007,-.398,-2.2008;6.7076,1.1089,-2.8117;2.9354,5.3009,1.8053;4.6968,5.5011,1.8691;3.9232,4.1987,2.7898;/R:/0/N:64,74,70,98,78,102,94,118,82,106,90,114,86,110,63,28,68,33,39,45,25,51,50,57,46,40,34,29,1,9,8,11,12,56,10,62,15,67,17,19,21,13,24,23,14,22,20,18,16,4,2,6,7,3,5/E:(1,3)(2,4)(5,6,7,8)(9,10,11,12)(13,14)(15,17)(16,18)(19,20,21,22)(23,24,25,26)(27,28)(30,31)(32,33)(34,35)(36,38)(37,39)(40,41,42,43)(44,45,46,47)(48,49)(50,51)(52,53)(54,55)/CRV:29.2,30.1,31.1,32.1,33.1,34.1,35.1,36.3,38.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,54.6,55.6 disp3 f v o c h 1 6 20 28 72 46 92 46 46 8 31 45 31 31 6 def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP [5s3p2d1f|11s6p2d1f] [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] c1 c1(z) ridft 0.20972738 0.08789596 -0.02459303 0.25703073 0.08983771 -0.03010977 2023-09-05T13:55:49.912 -8376.842517365 980.9350032000012 AuxInfo=1/0/N:64,63,62;70,68,67;94,25,13;106,57,14;110,29,16;86,34,18;78,39,19;114,40,20;102,45,21;90,46,22;82,50,23;118,51,24;74,28,15;98,33,17;1;8;9;10;11;12;56;3;5;6;7;2;4/CRV:;;10*3.1;2*3-1;;;;;;;;;;;;;/rA:127nF2VVVVVVO1O1O1O1O1O3O3OO3OO3O3O3O3O3O3O3CHHCCHHHCCHHHHCCHHHHCCHHHCCHHHHO1CHHHHO3CCHHO3CHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHHHHHHH/rB:;s1;;s1;;;s2;s4;s5;s6;s7;s2s7;s3s6;s4;s3s5;s2;s3s5;s4s6;s5s7;s4s6;s5s7;s3s6;s2s7;s13;s25;s25;s15;s16;s28;s28;s29;s17;s18;s33;s34;s33;s34;s19;s20;s39;s40;s39;s40;s21;s22;s46;s45;s46;s23;s24;s50;s51;s50;s51;s3;s14;s57;s57;s29;s45;s4;s62;s63;s63;s63;s2;s67;s68;s68;s68;s67;s62;s28;s74;s74;s74;s39;s78;s78;s78;s50;s82;s82;s82;s34;s86;s86;s86;s46;s90;s90;s90;s25;s94;s94;s94;s33;s98;s98;s98;s45;s102;s102;s102;s57;s106;s106;s106;s29;s110;s110;s110;s40;s114;s114;s114;s51;s118;s118;s118;s70;s70;s70;s64;s64;s64;/rC:-1.147,-.5393,.1235;3.599,-.8106,-.0846;-3.1847,.0262,.3537;1.1774,3.4062,-.3999;-1.8427,-2.5074,.0256;-1.7942,2.7943,.371;1.2341,-2.8979,-.1426;4.999,-1.5257,-.0563;1.5821,4.9332,-.4577;-2.6252,-3.8753,-.1554;-2.6054,4.0541,.855;1.8391,-4.3489,-.1758;2.4722,-1.8459,-1.3355;-2.4265,1.3878,1.5907;1.7998,2.2374,-1.7731;-2.8638,-1.5972,1.5065;3.8253,.6932,1.1437;-3.0975,-1.3555,-1.1262;-.6607,3.5371,-1.1194;-.257,-3.0115,1.1496;.0813,2.6372,1.0237;-.3164,-2.7041,-1.282;-2.7048,1.5868,-.8243;2.2579,-1.6644,1.0466;2.9648,-2.2192,-2.6068;2.119,-2.4927,-3.2438;3.434,-1.3379,-3.0579;1.0574,1.8035,-2.9007;-3.7443,-2.1201,2.461;.3785,2.5996,-3.2169;1.7674,1.6389,-3.7234;-3.1983,-2.8441,3.0824;4.612,.6887,2.3048;-4.3133,-1.8491,-1.6373;4.2848,1.516,2.9518;-4.9633,-.9963,-1.8706;4.4494,-.2327,2.8765;-4.8325,-2.4434,-.8779;-1.0552,4.5295,-2.044;-.3724,-3.8655,2.2628;-1.9751,4.1965,-2.5387;.5264,-3.771,2.8833;-.2817,4.6045,-2.8197;-1.2137,-3.5132,2.8707;.5602,1.6676,1.9497;-.5235,-2.8336,-2.6632;-1.4624,-2.331,-2.9085;1.3987,1.1304,1.5002;.2622,-2.3018,-3.207;-3.0071,1.6451,-2.1939;2.1001,-1.554,2.4438;-2.1845,2.1371,-2.7233;1.0411,-1.6897,2.6747;-3.0601,.6177,-2.5686;2.3672,-.5383,2.7449;-4.7546,.1713,.5079;-2.6793,1.4878,2.9667;-1.9356,2.156,3.4182;-2.5376,.4958,3.4147;-4.0545,-1.3033,3.1275;-.2274,.928,2.0995;2.9526,2.9227,.6016;4.0216,3.8543,.6622;3.8858,4.7676,1.8574;4.96,3.2926,.7085;4.0239,4.4392,-.2605;3.6473,.6442,-1.5249;4.8556,1.3589,-1.7536;5.342,1.5562,-.7934;5.7707,.5679,-2.6559;4.591,2.3228,-2.1999;2.8306,1.3313,-1.584;3.3061,1.9634,.8195;.2911,.5391,-2.6013;-.2831,.2204,-3.4755;.9711,-.2667,-2.3234;-.4009,.6727,-1.7688;-1.2777,5.886,-1.4111;-2.0571,5.825,-.651;-.3581,6.2413,-.9459;-1.585,6.6008,-2.1805;-4.316,2.3701,-2.4166;-5.1155,1.8624,-1.8726;-4.2545,3.3958,-2.0429;-4.5695,2.3977,-3.4804;-4.1048,-2.6932,-2.8757;-3.6186,-2.1158,-3.6672;-3.4882,-3.5624,-2.6406;-5.0689,-3.047,-3.2537;-.5651,-4.2914,-3.063;-1.3504,-4.8042,-2.5036;-.7628,-4.396,-4.1338;.3865,-4.7763,-2.8293;3.9419,-3.3724,-2.5371;3.4657,-4.2432,-2.0835;4.2772,-3.6337,-3.5451;4.8102,-3.1053,-1.9329;6.0923,.8157,2.0026;6.3158,1.7655,1.5098;6.6767,.768,2.9261;6.4055,.0016,1.3461;.9899,2.3211,3.2403;.1594,2.8634,3.6971;1.3389,1.5641,3.9484;1.8007,3.0278,3.0559;-4.0736,2.0094,3.2377;-4.1867,3.0025,2.7982;-4.815,1.3488,2.7838;-4.2568,2.0721,4.3146;-4.9726,-2.7851,1.8758;-5.5996,-3.1867,2.6784;-5.5523,-2.0563,1.3072;-4.6759,-3.602,1.2155;-.5701,-5.315,1.8742;-1.4779,-5.4245,1.2797;.2784,-5.6616,1.2813;-.652,-5.9339,2.773;2.9626,-2.5724,3.1555;2.8297,-2.5048,4.2387;2.7048,-3.5833,2.8316;4.0181,-2.4137,2.9193;5.3031,.3948,-3.6276;6.0007,-.398,-2.2008;6.7076,1.1089,-2.8117;2.9354,5.3009,1.8053;4.6968,5.5011,1.8691;3.9232,4.1987,2.7898;/R:/0/N:64,74,70,98,78,102,94,118,82,106,90,114,86,110,63,28,68,33,39,45,25,51,50,57,46,40,34,29,1,9,8,11,12,56,10,62,15,67,17,19,21,13,24,23,14,22,20,18,16,4,2,6,7,3,5/E:(1,3)(2,4)(5,6,7,8)(9,10,11,12)(13,14)(15,17)(16,18)(19,20,21,22)(23,24,25,26)(27,28)(30,31)(32,33)(34,35)(36,38)(37,39)(40,41,42,43)(44,45,46,47)(48,49)(50,51)(52,53)(54,55)/CRV:29.2,30.1,31.1,32.1,33.1,34.1,35.1,36.3,38.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,54.6,55.6 a 2221 277 2221 277 16144.006938696 -0.177383454 nppa 1082 nspa 92 nsph 32 nps 2664 npspher 963 disex 10.0000 disex2 3940.24 rsolv [A] 1.3000 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 2171.15 volume 7135.01 cosmo 0.938756 correction 0.059254 total 0.998010 -8376.8425173650121 -8376.8462050797 -0.0625730719 -0.0662607865 f v o c 1.72 2.22 1.72 2.00 1 2-7 8-24,56,62,67 25,28,29,33,34,39,40,45,46,50,51,57,63,64,68,70,74,78,82,86,90,94, 12.07455948 547.000000 -548.000000 -1.000000 6.000000 140.595809 -137.513797 3.082012 49.141225 -48.065955 1.075270 -16.470045 16.076058 -0.393987 8.3570 -330.167861 82.774336 17079.210612 -17423.319440 -344.108828 14603.746566 -14969.569183 -365.822617 6044.402600 -6324.974739 -280.572139 953.908817 -938.989554 14.919263 -287.020682 293.592611 6.571929 136.833242 -144.277365 -7.444123 alpha a 1-277 beta a 1-271