TURBOMOLE 7.8.1 26 Feb 2024 at 17:12:58 argon-itf-cf44-07.hpc Memory allocated for RI-J 927 MByte 2026-06-16T14:54:33.047 np 1 np def-TZVP np def-ecp c 2,5-6,8,10,12,14,21,24,27-28,32,36,40-41,45,49,53,56,65,68,71-72,76,80, c def2-TZVP h 3-4,7,9,11,13,15,22-23,25-26,29-31,33-35,37-39,42-44,46-48,50-52,54-55, h def2-TZVP p 16,60,111 p def2-TZVP n 17-20,61-64,112-115 n def2-TZVP uhf dft pbe m4 rij c h p n np def2-TZVP def2-TZVP def2-TZVP def2-TZVP def-TZVP 5s3p2d1f 3s1p 5s5p2d1f 5s3p2d1f 10s9p5d4f1g 1086.5259830000014 AuxInfo=1/0/N:56,165,28,32,36,41,45,49,53,162,21,24,27,40,17,20,18,19,16;100,107,72,76,80,85,89,93,97,104,65,68,71,84,61,64,62,63,60;151,158,123,127,131,136,140,144,148,155,116,119,122,135,112,115,113,114,111;2,10,8,12,6,14,5;1/E:3*(1,2)(3,4,5,6,7,8)(9,10)(11,12)(13,14)(17,18);(3,4)(5,6);/CRV:3*15.1,19.4;1.3,2.3,3.3,4.3,5.3,6.3,7.3;/rA:168nNpCHHC3C3HC3HC3HC3HC3HP4N2NNNCHHCHHCCHHHCHHHCHHHCCHHHCHHHCHHHCHHCHHHP4N2NNNCHHCHHCCHHHCHHHCHHHCCHHHCHHHCHHHCHHCHHHCHHCHHHP4N2NNNCHHCHHCCHHHCHHHCHHHCCHHHCHHHCHHHCHHCHHHCHHCHHHCHHCHHH/rB:s1;s2;s2;s2;s5;s6;s6;s8;s8;s10;s10;s12;s5s12;s14;;s1s16;s16;s16;s16;s18;s21;s21;s19s21;s24;s24;s18;s27;s28;s28;s28;s27;s32;s32;s32;s27;s36;s36;s36;s19;s40;s41;s41;s41;s40;s45;s45;s45;s40;s49;s49;s49;s20;s53;s53;s53;s56;s56;s56;;s1s60;s60;s60;s60;s62;s65;s65;s63s65;s68;s68;s62;s71;s72;s72;s72;s71;s76;s76;s76;s71;s80;s80;s80;s63;s84;s85;s85;s85;s84;s89;s89;s89;s84;s93;s93;s93;s64;s97;s97;s97;s100;s100;s100;s64;s104;s104;s104;s107;s107;s107;;s1s111;s111;s111;s111;s113;s116;s116;s114s116;s119;s119;s113;s122;s123;s123;s123;s122;s127;s127;s127;s122;s131;s131;s131;s114;s135;s136;s136;s136;s135;s140;s140;s140;s135;s144;s144;s144;s115;s148;s148;s148;s151;s151;s151;s115;s155;s155;s155;s158;s158;s158;s20;s162;s162;s162;s165;s165;s165;/rC:-.6205,-.0011,-.025;-3.1126,.0189,-.525;-3.3054,1.0908,-.6775;-3.3158,-.5459,-1.4426;-3.7404,-.5377,.6655;-4.1738,-1.8895,.725;-4.0619,-2.514,-.1648;-4.7741,-2.4193,1.8631;-5.1109,-3.4591,1.8553;-4.9599,-1.6357,3.0086;-5.4387,-2.0511,3.8968;-4.5199,-.3078,2.9876;-4.6475,.3228,3.8711;-3.919,.2264,1.8506;-3.6038,1.2716,1.8541;.2709,-1.9223,-3.0281;.0608,-.9528,-1.8139;.4213,-3.5788,-2.7264;1.7506,-1.8669,-3.8999;-.9714,-1.7567,-4.1549;1.6705,-4.1481,-3.2145;1.5101,-4.7339,-4.1412;2.1201,-4.8241,-2.47;2.6091,-2.9735,-3.4779;3.1767,-2.737,-2.559;3.3318,-3.23,-4.2667;-.4421,-4.3877,-1.8301;.1796,-4.4392,-.4226;1.1959,-4.8604,-.4581;-.4205,-5.071,.2487;.2389,-3.4298,.0092;-.5717,-5.8101,-2.4047;-.9815,-5.7816,-3.4251;-1.2544,-6.3997,-1.7767;.3917,-6.3382,-2.4315;-1.8506,-3.7856,-1.7413;-1.8253,-2.7491,-1.3804;-2.4491,-4.3772,-1.0347;-2.3503,-3.7971,-2.7193;2.4208,-.5789,-4.2357;3.2635,-.0561,-3.0564;2.6283,.0953,-2.1735;3.7318,.9022,-3.3224;4.071,-.7537,-2.7935;3.3245,-.8028,-5.4608;4.1534,-1.4914,-5.2446;3.7668,.1531,-5.7763;2.7439,-1.211,-6.3007;1.3691,.4796,-4.5987;.7576,.1624,-5.4529;1.8792,1.4145,-4.87;.7071,.688,-3.7473;-1.047,-2.6772,-5.2892;-2.0615,-3.1142,-5.3296;-.367,-3.5141,-5.0811;-.7,-2.0649,-6.6471;-.8249,-2.8161,-7.4411;.3427,-1.7203,-6.6628;-1.3504,-1.2127,-6.8929;1.2417,-1.4943,2.8301;.4007,-.9084,1.6405;2.7237,-2.3027,2.5353;.6,-2.8212,3.6653;1.6257,-.2874,3.9423;2.5122,-3.7497,2.5766;3.4496,-4.2736,2.8143;2.135,-4.1444,1.6145;1.4777,-3.9833,3.674;.9191,-4.9099,3.4675;1.9729,-4.1056,4.6574;3.7459,-1.7907,1.5821;3.4075,-2.1783,.1301;3.3849,-3.27,-.0009;4.1738,-1.7792,-.5503;2.4299,-1.7739,-.1686;5.1156,-2.3769,1.9698;5.3448,-2.1559,3.0222;5.8999,-1.9307,1.3416;5.1601,-3.4653,1.8231;3.8386,-.2633,1.6827;2.884,.2123,1.4237;4.6004,.0978,.9776;4.1236,.0505,2.6957;-.8165,-2.9782,4.0797;-1.6017,-3.7165,2.9807;-1.6017,-3.1242,2.0564;-2.6464,-3.8724,3.2836;-1.1573,-4.7007,2.7672;-1.4599,-1.6074,4.3286;-.9492,-1.0677,5.1375;-2.5114,-1.7491,4.6101;-1.4451,-.9852,3.4247;-.8709,-3.78,5.3926;-.4867,-4.8031,5.2732;-1.9133,-3.8555,5.7326;-.287,-3.2823,6.1808;2.4326,-.6145,5.1169;3.3173,.0493,5.1476;2.8287,-1.6284,4.9696;1.6921,-.5333,6.4522;.856,-1.245,6.4828;1.2896,.4728,6.6402;2.3782,-.7756,7.2773;1.0279,1.043,3.874;.2331,1.1526,4.6376;.535,1.1154,2.8959;2.0329,2.1839,4.0256;2.8053,2.1383,3.2449;2.5341,2.1792,5.0049;1.507,3.1453,3.933;-.1187,3.668,-.2217;-.2303,2.1078,-.1034;-.6743,4.6033,1.083;1.4214,4.4191,-.1964;-.8544,4.2247,-1.6315;.368,5.4126,1.7002;.2401,6.4843,1.4528;.353,5.324,2.799;1.6982,4.891,1.1614;2.0783,4.0821,1.8128;2.4474,5.6953,1.1487;-1.9553,4.4011,1.8019;-3.0246,3.8658,.8395;-3.2432,4.5873,.0423;-3.9535,3.674,1.3944;-2.705,2.924,.3753;-1.7598,3.3977,2.9551;-1.4377,2.4263,2.5566;-2.6943,3.2547,3.5181;-.9946,3.7491,3.6632;-2.4431,5.7508,2.3573;-1.7599,6.1616,3.1138;-3.4245,5.6189,2.8344;-2.5498,6.49,1.5499;2.5781,3.8976,-.9799;2.1121,3.4861,-2.3814;1.4032,2.6495,-2.3364;2.9837,3.1604,-2.9659;1.6383,4.3264,-2.9057;3.2222,2.6813,-.2897;3.6197,2.9378,.7029;4.058,2.2954,-.8913;2.4776,1.8835,-.1696;3.6134,5.0257,-1.1323;3.1488,5.9197,-1.5732;4.4251,4.6931,-1.795;4.0705,5.3053,-.173;-.78,5.642,-1.9858;-.3579,5.7376,-3.0037;-.0462,6.108,-1.3143;-2.1054,6.4019,-1.9176;-2.8726,5.954,-2.5657;-1.9576,7.4405,-2.2487;-2.4956,6.425,-.8911;-1.6984,3.3603,-2.4545;-1.5816,2.3435,-2.0572;-2.765,3.6272,-2.3241;-1.353,3.3722,-3.9437;-2.0021,2.6595,-4.4729;-.3105,3.0713,-4.1143;-1.5063,4.3597,-4.4034;-1.8843,-.6165,-4.1482;-1.6411,.0802,-4.9743;-1.6951,-.074,-3.2127;-3.3605,-1.0024,-4.2331;-3.6184,-1.4666,-5.1966;-3.983,-.1027,-4.1231;-3.6344,-1.7023,-3.4313;/R:/0/N:56,165,100,107,151,158,28,32,36,41,45,49,72,76,80,85,89,93,123,127,131,136,140,144,53,162,97,104,148,155,10,8,12,6,14,21,24,65,68,116,119,2,5,27,40,71,84,122,135,17,61,112,20,64,115,18,19,62,63,113,114,1,16,60,111/E:(1,2,3,4,5,6)(7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24)(25,26,27,28,29,30)(32,33)(34,35)(36,37,38,39,40,41)(44,45,46,47,48,49)(50,51,52)(53,54,55)(56,57,58,59,60,61)(63,64,65)/CRV:31.3,32.3,33.3,34.3,35.3,43.3,50.2,51.2,52.2,63.4,64.4,65.4 1 5 2 105.00000 disp3 c1 c1(z) np c h p n 1 49 103 3 12 168 46 8 63 46 99 31 6 37 31 def-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP [10s9p5d4f1g|14s13p10d8f1g] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] [5s5p2d1f|14s9p3d1f] [5s3p2d1f|11s6p2d1f] c1 c1(z) rdgrad argon-itf-cf44-07.hpc TURBOMOLE 26 Feb 2024 at 17:12:58 7.8.1 Memory allocated for RDGRAD: 320 MiB statpt argon-itf-cf44-07.hpc TURBOMOLE 26 Feb 2024 at 17:03:36 7.8.1 2026-06-16T14:55:42.249 408.075461 AuxInfo=1/0/N:2,10,8,12,6,14,5;17,18,19,20,16;1/E:(3,4)(5,6);(1,2,3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.1,2.1,3.1,4.1,5.4;/rA:20nNpCHHC3C3HC3HC3HC3HC3HP4N2N1N1N1/rB:s1;s2;s2;s2;s5;s6;s6;s8;s8;s10;s10;s12;s5s12;s14;;s1s16;s16;s16;s16;/rC:-.6204,-.0011,-.025;-3.1126,.019,-.5249;-3.3054,1.0908,-.6774;-3.3157,-.5457,-1.4426;-3.7403,-.5377,.6655;-4.1736,-1.8895,.725;-4.0617,-2.514,-.1648;-4.7739,-2.4194,1.8632;-5.1106,-3.4592,1.8552;-4.9598,-1.6358,3.0087;-5.4386,-2.0513,3.8968;-4.5198,-.3079,2.9877;-4.6475,.3227,3.8712;-3.919,.2264,1.8507;-3.6039,1.2716,1.8542;.2708,-1.9224,-3.0281;.0607,-.9529,-1.8139;.4212,-3.5788,-2.7264;1.7505,-1.867,-3.8999;-.9715,-1.7568,-4.1548;/R:/0/N:10,8,12,6,14,2,5,18,19,20,17,1,16/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.1,9.1,10.1,11.2,12.2,13.4 -0.04688936 0.00490640 -0.01897431 0.03881109 0.01836635 -0.03186079 ridft 2026-06-16T14:55:51.994 -0.04692984 0.00488357 -0.01897090 0.03877947 0.01834929 -0.03185771 2026-06-16T15:02:44.572 -4122.204928634 2026-06-16T14:55:51.063 1086.5259830000014 AuxInfo=1/0/N:56,165,28,32,36,41,45,49,53,162,21,24,27,40,17,20,18,19,16;100,107,72,76,80,85,89,93,97,104,65,68,71,84,61,64,62,63,60;151,158,123,127,131,136,140,144,148,155,116,119,122,135,112,115,113,114,111;2,10,8,12,6,14,5;1/E:3*(1,2)(3,4,5,6,7,8)(9,10)(11,12)(13,14)(17,18);(3,4)(5,6);/CRV:3*15.1,19.4;1.3,2.3,3.3,4.3,5.3,6.3,7.3;/rA:168nNpCHHC3C3HC3HC3HC3HC3HP4N2NNNCHHCHHCCHHHCHHHCHHHCCHHHCHHHCHHHCHHCHHHP4N2NNNCHHCHHCCHHHCHHHCHHHCCHHHCHHHCHHHCHHCHHHCHHCHHHP4N2NNNCHHCHHCCHHHCHHHCHHHCCHHHCHHHCHHHCHHCHHHCHHCHHHCHHCHHH/rB:s1;s2;s2;s2;s5;s6;s6;s8;s8;s10;s10;s12;s5s12;s14;;s1s16;s16;s16;s16;s18;s21;s21;s19s21;s24;s24;s18;s27;s28;s28;s28;s27;s32;s32;s32;s27;s36;s36;s36;s19;s40;s41;s41;s41;s40;s45;s45;s45;s40;s49;s49;s49;s20;s53;s53;s53;s56;s56;s56;;s1s60;s60;s60;s60;s62;s65;s65;s63s65;s68;s68;s62;s71;s72;s72;s72;s71;s76;s76;s76;s71;s80;s80;s80;s63;s84;s85;s85;s85;s84;s89;s89;s89;s84;s93;s93;s93;s64;s97;s97;s97;s100;s100;s100;s64;s104;s104;s104;s107;s107;s107;;s1s111;s111;s111;s111;s113;s116;s116;s114s116;s119;s119;s113;s122;s123;s123;s123;s122;s127;s127;s127;s122;s131;s131;s131;s114;s135;s136;s136;s136;s135;s140;s140;s140;s135;s144;s144;s144;s115;s148;s148;s148;s151;s151;s151;s115;s155;s155;s155;s158;s158;s158;s20;s162;s162;s162;s165;s165;s165;/rC:-.6205,-.0011,-.025;-3.1126,.0189,-.525;-3.3054,1.0908,-.6775;-3.3158,-.5459,-1.4426;-3.7404,-.5377,.6655;-4.1738,-1.8895,.725;-4.0619,-2.514,-.1648;-4.7741,-2.4193,1.8631;-5.1109,-3.4591,1.8553;-4.9599,-1.6357,3.0086;-5.4387,-2.0511,3.8968;-4.5199,-.3078,2.9876;-4.6475,.3228,3.8711;-3.919,.2264,1.8506;-3.6038,1.2716,1.8541;.2709,-1.9223,-3.0281;.0608,-.9528,-1.8139;.4213,-3.5788,-2.7264;1.7506,-1.8669,-3.8999;-.9714,-1.7567,-4.1549;1.6705,-4.1481,-3.2145;1.5101,-4.7339,-4.1412;2.1201,-4.8241,-2.47;2.6091,-2.9735,-3.4779;3.1767,-2.737,-2.559;3.3318,-3.23,-4.2667;-.4421,-4.3877,-1.8301;.1796,-4.4392,-.4226;1.1959,-4.8604,-.4581;-.4205,-5.071,.2487;.2389,-3.4298,.0092;-.5717,-5.8101,-2.4047;-.9815,-5.7816,-3.4251;-1.2544,-6.3997,-1.7767;.3917,-6.3382,-2.4315;-1.8506,-3.7856,-1.7413;-1.8253,-2.7491,-1.3804;-2.4491,-4.3772,-1.0347;-2.3503,-3.7971,-2.7193;2.4208,-.5789,-4.2357;3.2635,-.0561,-3.0564;2.6283,.0953,-2.1735;3.7318,.9022,-3.3224;4.071,-.7537,-2.7935;3.3245,-.8028,-5.4608;4.1534,-1.4914,-5.2446;3.7668,.1531,-5.7763;2.7439,-1.211,-6.3007;1.3691,.4796,-4.5987;.7576,.1624,-5.4529;1.8792,1.4145,-4.87;.7071,.688,-3.7473;-1.047,-2.6772,-5.2892;-2.0615,-3.1142,-5.3296;-.367,-3.5141,-5.0811;-.7,-2.0649,-6.6471;-.8249,-2.8161,-7.4411;.3427,-1.7203,-6.6628;-1.3504,-1.2127,-6.8929;1.2417,-1.4943,2.8301;.4007,-.9084,1.6405;2.7237,-2.3027,2.5353;.6,-2.8212,3.6653;1.6257,-.2874,3.9423;2.5122,-3.7497,2.5766;3.4496,-4.2736,2.8143;2.135,-4.1444,1.6145;1.4777,-3.9833,3.674;.9191,-4.9099,3.4675;1.9729,-4.1056,4.6574;3.7459,-1.7907,1.5821;3.4075,-2.1783,.1301;3.3849,-3.27,-.0009;4.1738,-1.7792,-.5503;2.4299,-1.7739,-.1686;5.1156,-2.3769,1.9698;5.3448,-2.1559,3.0222;5.8999,-1.9307,1.3416;5.1601,-3.4653,1.8231;3.8386,-.2633,1.6827;2.884,.2123,1.4237;4.6004,.0978,.9776;4.1236,.0505,2.6957;-.8165,-2.9782,4.0797;-1.6017,-3.7165,2.9807;-1.6017,-3.1242,2.0564;-2.6464,-3.8724,3.2836;-1.1573,-4.7007,2.7672;-1.4599,-1.6074,4.3286;-.9492,-1.0677,5.1375;-2.5114,-1.7491,4.6101;-1.4451,-.9852,3.4247;-.8709,-3.78,5.3926;-.4867,-4.8031,5.2732;-1.9133,-3.8555,5.7326;-.287,-3.2823,6.1808;2.4326,-.6145,5.1169;3.3173,.0493,5.1476;2.8287,-1.6284,4.9696;1.6921,-.5333,6.4522;.856,-1.245,6.4828;1.2896,.4728,6.6402;2.3782,-.7756,7.2773;1.0279,1.043,3.874;.2331,1.1526,4.6376;.535,1.1154,2.8959;2.0329,2.1839,4.0256;2.8053,2.1383,3.2449;2.5341,2.1792,5.0049;1.507,3.1453,3.933;-.1187,3.668,-.2217;-.2303,2.1078,-.1034;-.6743,4.6033,1.083;1.4214,4.4191,-.1964;-.8544,4.2247,-1.6315;.368,5.4126,1.7002;.2401,6.4843,1.4528;.353,5.324,2.799;1.6982,4.891,1.1614;2.0783,4.0821,1.8128;2.4474,5.6953,1.1487;-1.9553,4.4011,1.8019;-3.0246,3.8658,.8395;-3.2432,4.5873,.0423;-3.9535,3.674,1.3944;-2.705,2.924,.3753;-1.7598,3.3977,2.9551;-1.4377,2.4263,2.5566;-2.6943,3.2547,3.5181;-.9946,3.7491,3.6632;-2.4431,5.7508,2.3573;-1.7599,6.1616,3.1138;-3.4245,5.6189,2.8344;-2.5498,6.49,1.5499;2.5781,3.8976,-.9799;2.1121,3.4861,-2.3814;1.4032,2.6495,-2.3364;2.9837,3.1604,-2.9659;1.6383,4.3264,-2.9057;3.2222,2.6813,-.2897;3.6197,2.9378,.7029;4.058,2.2954,-.8913;2.4776,1.8835,-.1696;3.6134,5.0257,-1.1323;3.1488,5.9197,-1.5732;4.4251,4.6931,-1.795;4.0705,5.3053,-.173;-.78,5.642,-1.9858;-.3579,5.7376,-3.0037;-.0462,6.108,-1.3143;-2.1054,6.4019,-1.9176;-2.8726,5.954,-2.5657;-1.9576,7.4405,-2.2487;-2.4956,6.425,-.8911;-1.6984,3.3603,-2.4545;-1.5816,2.3435,-2.0572;-2.765,3.6272,-2.3241;-1.353,3.3722,-3.9437;-2.0021,2.6595,-4.4729;-.3105,3.0713,-4.1143;-1.5063,4.3597,-4.4034;-1.8843,-.6165,-4.1482;-1.6411,.0802,-4.9743;-1.6951,-.074,-3.2127;-3.3605,-1.0024,-4.2331;-3.6184,-1.4666,-5.1966;-3.983,-.1027,-4.1231;-3.6344,-1.7023,-3.4313;/R:/0/N:56,165,100,107,151,158,28,32,36,41,45,49,72,76,80,85,89,93,123,127,131,136,140,144,53,162,97,104,148,155,10,8,12,6,14,21,24,65,68,116,119,2,5,27,40,71,84,122,135,17,61,112,20,64,115,18,19,62,63,113,114,1,16,60,111/E:(1,2,3,4,5,6)(7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24)(25,26,27,28,29,30)(32,33)(34,35)(36,37,38,39,40,41)(44,45,46,47,48,49)(50,51,52)(53,54,55)(56,57,58,59,60,61)(63,64,65)/CRV:31.3,32.3,33.3,34.3,35.3,43.3,50.2,51.2,52.2,63.4,64.4,65.4 a 2719 281 2719 281 yes 0.0000001 0.0000010 yes 0.0000482 0.0005000 yes 0.0000103 0.0005000 yes 0.0003159 0.0010000 yes 0.0000880 0.0001000 15229.832655355 -0.197964128 a 2719 281 2719 281 277a|278a|279a|280a|281a|282a|283a|284a|285a|286a -0.15814 -0.13656 -0.11652 -0.11324 -0.11231 -0.09176 -0.08395 -0.08194 -0.07564 -0.02060 -4.3033 -3.7159 -3.1706 -3.0814 -3.0561 -2.4970 -2.2845 -2.2298 -2.0583 -0.5604 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 alpha 274a|275a|276a|277a|278a|279a|280a|281a|282a|283a -0.17333 -0.16277 -0.15827 -0.15718 -0.13321 -0.05215 -0.04724 -0.04421 -0.03998 -0.03928 -4.7166 -4.4291 -4.3068 -4.2772 -3.6250 -1.4190 -1.2854 -1.2031 -1.0879 -1.0688 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 3.81113780 559.000000 -559.000000 -0.000000 3.000000 94.355080 -92.567707 1.787373 11.484959 -11.378161 0.106798 -16.886648 16.546566 -0.340083 4.6325 -339.072724 28.397606 10823.111964 -11178.524871 -355.412906 19168.457371 -19493.779113 -325.321742 18619.348491 -18955.832015 -336.483524 -814.499905 810.683511 -3.816394 -172.184753 175.002646 2.817892 -78.803655 82.664370 3.860715 alpha a 1-281 beta a 1-278