TURBOMOLE 7.8.1 26 Feb 2024 at 17:12:58 argon-itf-cf44-07.hpc Memory allocated for RI-J 938 MByte 2026-05-15T19:00:21.622 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 tpssh 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:.0968,3.4476,15.2917;-2.0067,2.7355,14.0884;-2.5436,3.6927,14.104;-1.7285,2.5134,13.0534;-2.801,1.6595,14.6903;-2.7778,.3427,14.1859;-2.1814,.1332,13.3039;-3.515,-.6783,14.7702;-3.4761,-1.6756,14.343;-4.3077,-.4337,15.891;-4.8883,-1.2294,16.3434;-4.343,.8592,16.4118;-4.9548,1.0747,17.2825;-3.6043,1.8799,15.8291;-3.6496,2.8792,16.2507;2.4184,2.7008,12.5672;1.5613,3.2293,13.7543;2.9982,1.1308,12.6351;3.9704,3.3543,12.3173;1.5851,2.8384,11.1259;4.4502,1.0359,12.5657;4.7747,.6801,11.578;4.8349,.3381,13.3148;4.985,2.4384,12.838;5.1454,2.5719,13.9147;5.9386,2.5909,12.3283;2.2107,-.0692,13.004;2.3233,-.3104,14.5163;3.3687,-.448,14.8066;1.7715,-1.2079,14.8079;1.9224,.5423,15.0689;2.7532,-1.2806,12.2315;2.714,-1.0979,11.1546;2.1417,-2.1579,12.4547;3.7837,-1.5157,12.507;.7386,.1129,12.6233;.3029,.9876,13.1079;.1789,-.7675,12.9462;.6253,.2248,11.5438;4.2265,4.8112,12.4825;4.4056,5.1863,13.9631;3.5152,4.9079,14.5286;4.5645,6.2631,14.0579;5.2724,4.6859,14.4009;5.4916,5.1763,11.6944;6.3825,4.699,12.1091;5.6497,6.2571,11.7329;5.391,4.8761,10.6487;3.049,5.6086,11.9101;2.8938,5.3824,10.8549;3.2598,6.6758,12.0083;2.1302,5.3915,12.4573;2.1529,2.2601,9.9088;1.3997,1.6183,9.4357;2.9699,1.6046,10.212;2.6686,3.2834,8.8988;3.0355,2.7724,8.0043;3.4902,3.8593,9.3274;1.8832,3.9763,8.5872;1.3247,1.8403,18.3904;.7599,2.49,17.094;2.9735,1.4595,18.508;.8487,.2663,18.7352;1.0165,2.7987,19.7245;3.1766,.0358,18.2408;4.0953,-.316,18.7145;3.2429,-.1731,17.166;1.9605,-.6708,18.8349;1.7546,-1.5874,18.2757;2.144,-.9504,19.8812;4.0393,2.3971,18.0682;4.2713,2.3131,16.551;4.603,1.3154,16.2535;5.0508,3.0222,16.2609;3.3584,2.5518,16.0016;5.3365,2.0456,18.8115;5.17,2.0512,19.8913;6.1073,2.783,18.5732;5.721,1.0647,18.5224;3.653,3.8338,18.4331;2.7276,4.1301,17.9379;4.4477,4.5083,18.1055;3.5225,3.9422,19.5107;-.5239,-.2552,18.518;-.6751,-.7444,17.0712;-.4973,.0824,16.3828;-1.6814,-1.1272,16.8917;.0416,-1.5412,16.851;-1.5554,.8447,18.7954;-1.4899,1.1915,19.8282;-2.5552,.4452,18.6193;-1.4149,1.6946,18.1273;-.7794,-1.4093,19.4972;-.1128,-2.2559,19.3168;-1.8056,-1.7643,19.3774;-.6456,-1.0783,20.5303;1.4792,2.3621,21.0408;2.0546,3.1731,21.5052;2.1823,1.5443,20.8785;.3681,1.9127,21.9872;-.1519,1.0436,21.5819;-.3664,2.7047,22.1553;.7918,1.6397,22.9576;.0977,3.9313,19.6617;-.8884,3.6503,20.0564;-.0362,4.1657,18.6063;.6056,5.1644,20.4037;1.5649,5.4962,20.0008;.727,4.9832,21.4748;-.117,5.9762,20.2908;-.8222,6.974,15.8728;-.3933,5.4918,15.6635;-2.0017,7.2803,17.0339;.2681,8.074,16.5612;-1.2844,7.6666,14.4238;-1.5507,8.1558,18.1074;-2.009,9.1497,18.0203;-1.8184,7.7512,19.0882;-.0313,8.2441,17.9836;.4411,7.4639,18.5922;.3257,9.2134,18.3364;-3.2284,6.4694,17.2217;-3.7303,5.9617,15.8657;-3.9967,6.7904,15.2088;-4.6155,5.3399,16.0171;-2.9705,5.3546,15.3727;-2.9276,5.2703,18.1341;-2.1721,4.6349,17.6696;-3.8295,4.6775,18.3101;-2.5485,5.6019,19.1044;-4.3226,7.3457,17.8467;-4.053,7.6868,18.8488;-5.2458,6.7675,17.9307;-4.5211,8.2218,17.2249;1.7046,8.1037,16.1675;1.8252,7.9373,14.6504;1.4665,6.9567,14.3351;2.8768,8.0229,14.369;1.2594,8.7073,14.1241;2.4951,6.9798,16.857;2.4879,7.0885,17.9441;3.5372,6.9947,16.5289;2.0594,6.0132,16.6018;2.2872,9.4701,16.5534;1.6989,10.2762,16.108;3.3142,9.5453,16.1876;2.3141,9.6136,17.6359;-1.6211,9.0896,14.3678;-1.1343,9.5295,13.4895;-1.1673,9.5609,15.2407;-3.1182,9.3937,14.3331;-3.6107,8.9182,13.4816;-3.278,10.4724,14.25;-3.5984,9.0444,15.2482;-1.5866,6.8574,13.2439;-1.3733,5.8233,13.5116;-2.6591,6.914,13.0173;-.7787,7.2445,12.0071;-1.0526,6.5922,11.1739;.2907,7.1349,12.1909;-.9713,8.2742,11.6956;.3865,3.6622,10.9898;.6141,4.5739,10.4212;.1132,3.9749,11.997;-.7849,2.9333,10.3366;-.5821,2.6817,9.2923;-1.6704,3.5733,10.3569;-1.0188,2.0123,10.8734;/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 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 2026-05-15T19:04:27.939 408.075461 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:.0969,3.4476,15.2917;-2.0066,2.7356,14.0885;-2.5435,3.6929,14.1041;-1.7284,2.5136,13.0535;-2.801,1.6596,14.6902;-2.7779,.3428,14.1857;-2.1815,.1335,13.3037;-3.5151,-.6781,14.7699;-3.4762,-1.6754,14.3426;-4.3078,-.4336,15.8908;-4.8884,-1.2294,16.3431;-4.343,.8591,16.4117;-4.9547,1.0746,17.2825;-3.6042,1.8799,15.8291;-3.6495,2.8791,16.2509;2.4184,2.7008,12.5672;1.5614,3.2294,13.7543;2.9982,1.1308,12.6351;3.9704,3.3543,12.3173;1.5852,2.8384,11.1259;/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 1.00623716 6.73505038 29.34225685 1.07079229 6.76917975 29.36564159 ridft 2026-05-15T19:04:29.739 1.00617731 6.73504092 29.34224462 1.07074439 6.76917260 29.36563135 2026-05-15T19:11:03.595 -4126.256802228 2026-05-15T19:04:29.226 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:.0968,3.4476,15.2917;-2.0067,2.7355,14.0884;-2.5436,3.6927,14.104;-1.7285,2.5134,13.0534;-2.801,1.6595,14.6903;-2.7778,.3427,14.1859;-2.1814,.1332,13.3039;-3.515,-.6783,14.7702;-3.4761,-1.6756,14.343;-4.3077,-.4337,15.891;-4.8883,-1.2294,16.3434;-4.343,.8592,16.4118;-4.9548,1.0747,17.2825;-3.6043,1.8799,15.8291;-3.6496,2.8792,16.2507;2.4184,2.7008,12.5672;1.5613,3.2293,13.7543;2.9982,1.1308,12.6351;3.9704,3.3543,12.3173;1.5851,2.8384,11.1259;4.4502,1.0359,12.5657;4.7747,.6801,11.578;4.8349,.3381,13.3148;4.985,2.4384,12.838;5.1454,2.5719,13.9147;5.9386,2.5909,12.3283;2.2107,-.0692,13.004;2.3233,-.3104,14.5163;3.3687,-.448,14.8066;1.7715,-1.2079,14.8079;1.9224,.5423,15.0689;2.7532,-1.2806,12.2315;2.714,-1.0979,11.1546;2.1417,-2.1579,12.4547;3.7837,-1.5157,12.507;.7386,.1129,12.6233;.3029,.9876,13.1079;.1789,-.7675,12.9462;.6253,.2248,11.5438;4.2265,4.8112,12.4825;4.4056,5.1863,13.9631;3.5152,4.9079,14.5286;4.5645,6.2631,14.0579;5.2724,4.6859,14.4009;5.4916,5.1763,11.6944;6.3825,4.699,12.1091;5.6497,6.2571,11.7329;5.391,4.8761,10.6487;3.049,5.6086,11.9101;2.8938,5.3824,10.8549;3.2598,6.6758,12.0083;2.1302,5.3915,12.4573;2.1529,2.2601,9.9088;1.3997,1.6183,9.4357;2.9699,1.6046,10.212;2.6686,3.2834,8.8988;3.0355,2.7724,8.0043;3.4902,3.8593,9.3274;1.8832,3.9763,8.5872;1.3247,1.8403,18.3904;.7599,2.49,17.094;2.9735,1.4595,18.508;.8487,.2663,18.7352;1.0165,2.7987,19.7245;3.1766,.0358,18.2408;4.0953,-.316,18.7145;3.2429,-.1731,17.166;1.9605,-.6708,18.8349;1.7546,-1.5874,18.2757;2.144,-.9504,19.8812;4.0393,2.3971,18.0682;4.2713,2.3131,16.551;4.603,1.3154,16.2535;5.0508,3.0222,16.2609;3.3584,2.5518,16.0016;5.3365,2.0456,18.8115;5.17,2.0512,19.8913;6.1073,2.783,18.5732;5.721,1.0647,18.5224;3.653,3.8338,18.4331;2.7276,4.1301,17.9379;4.4477,4.5083,18.1055;3.5225,3.9422,19.5107;-.5239,-.2552,18.518;-.6751,-.7444,17.0712;-.4973,.0824,16.3828;-1.6814,-1.1272,16.8917;.0416,-1.5412,16.851;-1.5554,.8447,18.7954;-1.4899,1.1915,19.8282;-2.5552,.4452,18.6193;-1.4149,1.6946,18.1273;-.7794,-1.4093,19.4972;-.1128,-2.2559,19.3168;-1.8056,-1.7643,19.3774;-.6456,-1.0783,20.5303;1.4792,2.3621,21.0408;2.0546,3.1731,21.5052;2.1823,1.5443,20.8785;.3681,1.9127,21.9872;-.1519,1.0436,21.5819;-.3664,2.7047,22.1553;.7918,1.6397,22.9576;.0977,3.9313,19.6617;-.8884,3.6503,20.0564;-.0362,4.1657,18.6063;.6056,5.1644,20.4037;1.5649,5.4962,20.0008;.727,4.9832,21.4748;-.117,5.9762,20.2908;-.8222,6.974,15.8728;-.3933,5.4918,15.6635;-2.0017,7.2803,17.0339;.2681,8.074,16.5612;-1.2844,7.6666,14.4238;-1.5507,8.1558,18.1074;-2.009,9.1497,18.0203;-1.8184,7.7512,19.0882;-.0313,8.2441,17.9836;.4411,7.4639,18.5922;.3257,9.2134,18.3364;-3.2284,6.4694,17.2217;-3.7303,5.9617,15.8657;-3.9967,6.7904,15.2088;-4.6155,5.3399,16.0171;-2.9705,5.3546,15.3727;-2.9276,5.2703,18.1341;-2.1721,4.6349,17.6696;-3.8295,4.6775,18.3101;-2.5485,5.6019,19.1044;-4.3226,7.3457,17.8467;-4.053,7.6868,18.8488;-5.2458,6.7675,17.9307;-4.5211,8.2218,17.2249;1.7046,8.1037,16.1675;1.8252,7.9373,14.6504;1.4665,6.9567,14.3351;2.8768,8.0229,14.369;1.2594,8.7073,14.1241;2.4951,6.9798,16.857;2.4879,7.0885,17.9441;3.5372,6.9947,16.5289;2.0594,6.0132,16.6018;2.2872,9.4701,16.5534;1.6989,10.2762,16.108;3.3142,9.5453,16.1876;2.3141,9.6136,17.6359;-1.6211,9.0896,14.3678;-1.1343,9.5295,13.4895;-1.1673,9.5609,15.2407;-3.1182,9.3937,14.3331;-3.6107,8.9182,13.4816;-3.278,10.4724,14.25;-3.5984,9.0444,15.2482;-1.5866,6.8574,13.2439;-1.3733,5.8233,13.5116;-2.6591,6.914,13.0173;-.7787,7.2445,12.0071;-1.0526,6.5922,11.1739;.2907,7.1349,12.1909;-.9713,8.2742,11.6956;.3865,3.6622,10.9898;.6141,4.5739,10.4212;.1132,3.9749,11.997;-.7849,2.9333,10.3366;-.5821,2.6817,9.2923;-1.6704,3.5733,10.3569;-1.0188,2.0123,10.8734;/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 0.0000003 0.0000010 yes 0.0000820 0.0005000 yes 0.0000130 0.0005000 yes 0.0006212 0.0010000 yes 0.0000951 0.0001000 15276.200152244 -0.265202122 a 2719 281 2719 281 277a|278a|279a|280a|281a|282a|283a|284a|285a|286a -0.17816 -0.16601 -0.16277 -0.16118 -0.14708 -0.06095 -0.05713 -0.05474 -0.04972 0.00417 -4.8479 -4.5175 -4.4292 -4.3860 -4.0023 -1.6586 -1.5547 -1.4896 -1.3530 0.1135 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 -0.19239 -0.18200 -0.17743 -0.17505 -0.14718 -0.02704 -0.02069 -0.02024 -0.01329 -0.01036 -5.2351 -4.9525 -4.8282 -4.7633 -4.0050 -0.7359 -0.5630 -0.5508 -0.3616 -0.2818 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 3.77818652 559.000000 -559.000000 -0.000000 3.000000 651.810385 -650.010039 1.800346 3799.214825 -3798.348579 0.866246 16443.503192 -16443.157311 0.345881 5.1537 -324.554793 99.801491 14069.934940 -14412.517836 -342.582896 43612.926551 -43931.538547 -318.611996 500959.097798 -501271.567284 -312.469486 2067.234700 -2068.155789 -0.921089 16432.345032 -16385.802138 46.542894 110908.481708 -110878.484522 29.997186 alpha a 1-281 beta a 1-278