TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node056.lawrence Local memory allocated for RDGRAD: 20 MiB 2023-07-12T21:52:51.018 v 1-6 v def2-TZVP o 7-24,145-146 o def2-TZVP c 25-26,29,35-36,39,45-46,49,55-56,59,65-66,69,75-76,79,85-86,89,95-96,99, c def2-TZVP h 27-28,30-34,37-38,40-44,47-48,50-54,57-58,60-64,67-68,70-74,77-78,80-84, h def2-TZVP cl 169 cl def2-TZVP uhf dft pbe0 m4 rij v o c h cl def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP 6s4p4d1f 5s3p2d1f 5s3p2d1f 3s1p 5s5p2d1f 1165.5394000000015 AuxInfo=1/0/N:163,160,159,145;153,150,149,146;79,76,75,12;49,46,45,14;99,96,95,15;129,126,125,16;69,66,65,17;59,56,55,18;139,136,135,19;109,106,105,20;29,26,25,21;89,86,85,23;119,116,115,13;39,36,35,22;169;7;8;9;10;11;24;1;2;3;4;6;5/CRV:;;10*4.1;2*4-1;;;;;;;;;;;;;/rA:169VVVVVVO1O1O1O1O1O3OO3O3O3O3O3O3O3O3OO3O1CCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHO3O3HHCCHHCHHHHHCCHHCHHHHHCl0/rB:;;;;;s1;s3;s4;s5;s6;s1s6;s5;s1s3;s2s4;s1s3;s2s4;s3s5;s4s6;s3s5;s4s6;s5;s1s6;s2;s21;s25;s25;s25;s26;s26;s26;s29;s29;s29;s22;s35;s35;s35;s36;s36;s36;s39;s39;s39;s14;s45;s45;s45;s46;s46;s46;s49;s49;s49;s18;s55;s55;s55;s56;s56;s56;s59;s59;s59;s17;s65;s65;s65;s66;s66;s66;s69;s69;s69;s12;s75;s75;s75;s76;s76;s76;s79;s79;s79;s23;s85;s85;s85;s86;s86;s86;s89;s89;s89;s15;s95;s95;s95;s96;s96;s96;s99;s99;s99;s20;s105;s105;s105;s106;s106;s106;s109;s109;s109;s13;s115;s115;s115;s116;s116;s116;s119;s119;s119;s16;s125;s125;s125;s126;s126;s126;s129;s129;s129;s19;s135;s135;s135;s136;s136;s136;s139;s139;s139;s2;s2;s145;s146;s146;s149;s149;s149;s150;s150;s150;s153;s153;s153;s145;s159;s159;s159;s160;s160;s160;s163;s163;s163;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; disp3 c1 c1(z) v o c h cl 6 20 42 100 1 92 46 46 8 63 45 31 31 6 37 def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] [5s5p2d1f|14s9p3d1f] c1 c1(z) c1 c1(z) v o c h cl 6 20 42 100 1 92 46 46 8 63 45 31 31 6 37 def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] [5s5p2d1f|14s9p3d1f] c1 c1(z) rdgrad node056.lawrence TURBOMOLE 9 Jul 2018 at 10:31:25 7.3 Local memory allocated for RDGRAD: 20 MiB statpt node056.lawrence TURBOMOLE 1 Jul 2018 at 20:38:15 7.3 2023-07-12T21:59:39.071 1165.5394000000015 AuxInfo=1/0/N:163,160,159,145;153,150,149,146;79,76,75,12;49,46,45,14;99,96,95,15;129,126,125,16;69,66,65,17;59,56,55,18;139,136,135,19;109,106,105,20;29,26,25,21;89,86,85,23;119,116,115,13;39,36,35,22;169;7;8;9;10;11;24;1;2;3;4;6;5/CRV:;;10*4.1;2*4-1;;;;;;;;;;;;;/rA:169VVVVVVO1O1O1O1O1O3OO3O3O3O3O3O3O3O3OO3O1CCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHO3O3HHCCHHCHHHHHCCHHCHHHHHCl0/rB:;;;;;s1;s3;s4;s5;s6;s1s6;s5;s1s3;s2s4;s1s3;s2s4;s3s5;s4s6;s3s5;s4s6;s5;s1s6;s2;s21;s25;s25;s25;s26;s26;s26;s29;s29;s29;s22;s35;s35;s35;s36;s36;s36;s39;s39;s39;s14;s45;s45;s45;s46;s46;s46;s49;s49;s49;s18;s55;s55;s55;s56;s56;s56;s59;s59;s59;s17;s65;s65;s65;s66;s66;s66;s69;s69;s69;s12;s75;s75;s75;s76;s76;s76;s79;s79;s79;s23;s85;s85;s85;s86;s86;s86;s89;s89;s89;s15;s95;s95;s95;s96;s96;s96;s99;s99;s99;s20;s105;s105;s105;s106;s106;s106;s109;s109;s109;s13;s115;s115;s115;s116;s116;s116;s119;s119;s119;s16;s125;s125;s125;s126;s126;s126;s129;s129;s129;s19;s135;s135;s135;s136;s136;s136;s139;s139;s139;s2;s2;s145;s146;s146;s149;s149;s149;s150;s150;s150;s153;s153;s153;s145;s159;s159;s159;s160;s160;s160;s163;s163;s163;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -0.06916763 -0.03164388 0.00062982 -0.06521846 -0.00182752 -0.00911288 ridft node056.lawrence TURBOMOLE 9 Jul 2018 at 10:31:25 7.3 2023-07-12T21:59:42.940 1165.5394000000015 AuxInfo=1/0/N:163,160,159,145;153,150,149,146;79,76,75,12;49,46,45,14;99,96,95,15;129,126,125,16;69,66,65,17;59,56,55,18;139,136,135,19;109,106,105,20;29,26,25,21;89,86,85,23;119,116,115,13;39,36,35,22;169;7;8;9;10;11;24;1;2;3;4;6;5/CRV:;;10*4.1;2*4-1;;;;;;;;;;;;;/rA:169VVVVVVO1O1O1O1O1O3OO3O3O3O3O3O3O3O3OO3O1CCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHO3O3HHCCHHCHHHHHCCHHCHHHHHCl0/rB:;;;;;s1;s3;s4;s5;s6;s1s6;s5;s1s3;s2s4;s1s3;s2s4;s3s5;s4s6;s3s5;s4s6;s5;s1s6;s2;s21;s25;s25;s25;s26;s26;s26;s29;s29;s29;s22;s35;s35;s35;s36;s36;s36;s39;s39;s39;s14;s45;s45;s45;s46;s46;s46;s49;s49;s49;s18;s55;s55;s55;s56;s56;s56;s59;s59;s59;s17;s65;s65;s65;s66;s66;s66;s69;s69;s69;s12;s75;s75;s75;s76;s76;s76;s79;s79;s79;s23;s85;s85;s85;s86;s86;s86;s89;s89;s89;s15;s95;s95;s95;s96;s96;s96;s99;s99;s99;s20;s105;s105;s105;s106;s106;s106;s109;s109;s109;s13;s115;s115;s115;s116;s116;s116;s119;s119;s119;s16;s125;s125;s125;s126;s126;s126;s129;s129;s129;s19;s135;s135;s135;s136;s136;s136;s139;s139;s139;s2;s2;s145;s146;s146;s149;s149;s149;s150;s150;s150;s153;s153;s153;s145;s159;s159;s159;s160;s160;s160;s163;s163;s163;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -0.06919888 -0.03164093 0.00058482 -0.06524534 -0.00182519 -0.00915181 rdgrad node056.lawrence TURBOMOLE 9 Jul 2018 at 10:31:25 7.3 2023-07-12T21:52:51.018 statpt node056.lawrence TURBOMOLE 1 Jul 2018 at 20:38:15 7.3 2023-07-12T21:59:39.071 1165.5394000000015 AuxInfo=1/0/N:163,160,159,145;153,150,149,146;79,76,75,12;49,46,45,14;99,96,95,15;129,126,125,16;69,66,65,17;59,56,55,18;139,136,135,19;109,106,105,20;29,26,25,21;89,86,85,23;119,116,115,13;39,36,35,22;169;7;8;9;10;11;24;1;2;3;4;6;5/CRV:;;10*4.1;2*4-1;;;;;;;;;;;;;/rA:169VVVVVVO1O1O1O1O1O3OO3O3O3O3O3O3O3O3OO3O1CCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHO3O3HHCCHHCHHHHHCCHHCHHHHHCl0/rB:;;;;;s1;s3;s4;s5;s6;s1s6;s5;s1s3;s2s4;s1s3;s2s4;s3s5;s4s6;s3s5;s4s6;s5;s1s6;s2;s21;s25;s25;s25;s26;s26;s26;s29;s29;s29;s22;s35;s35;s35;s36;s36;s36;s39;s39;s39;s14;s45;s45;s45;s46;s46;s46;s49;s49;s49;s18;s55;s55;s55;s56;s56;s56;s59;s59;s59;s17;s65;s65;s65;s66;s66;s66;s69;s69;s69;s12;s75;s75;s75;s76;s76;s76;s79;s79;s79;s23;s85;s85;s85;s86;s86;s86;s89;s89;s89;s15;s95;s95;s95;s96;s96;s96;s99;s99;s99;s20;s105;s105;s105;s106;s106;s106;s109;s109;s109;s13;s115;s115;s115;s116;s116;s116;s119;s119;s119;s16;s125;s125;s125;s126;s126;s126;s129;s129;s129;s19;s135;s135;s135;s136;s136;s136;s139;s139;s139;s2;s2;s145;s146;s146;s149;s149;s149;s150;s150;s150;s153;s153;s153;s145;s159;s159;s159;s160;s160;s160;s163;s163;s163;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -0.06916763 -0.03164388 0.00062982 -0.06521846 -0.00182752 -0.00911288 ridft 2023-07-12T21:59:42.940 -0.06919888 -0.03164093 0.00058482 -0.06524534 -0.00182519 -0.00915181 2023-07-12T22:13:28.148 -23.09 -0.00 -0.00 -0.00 0.0000 0.0000 0.0000 8.19 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 101.06 102.51 103.75 105.33 109.45 113.10 115.43 115.88 116.57 124.48 126.01 128.50 129.43 134.53 137.53 140.18 142.53 146.42 147.73 155.18 155.92 162.68 164.29 169.74 170.73 173.79 174.72 179.44 182.16 187.97 189.75 193.18 197.10 198.19 202.04 203.65 207.29 208.16 211.64 214.90 217.48 218.56 220.51 221.23 224.39 225.34 225.99 227.90 228.40 229.62 231.41 234.10 234.88 235.62 236.22 237.09 238.10 239.37 242.84 245.95 248.57 249.80 252.04 258.12 259.75 263.34 264.30 273.03 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-0.0000030324 -0.0000040345 -0.0000061980 0.0000159622 -0.0000275313 -9287.002774372 2023-07-12T21:59:41.166 1165.5394000000015 AuxInfo=1/0/N:163,160,159,145;153,150,149,146;79,76,75,12;49,46,45,14;99,96,95,15;129,126,125,16;69,66,65,17;59,56,55,18;139,136,135,19;109,106,105,20;29,26,25,21;89,86,85,23;119,116,115,13;39,36,35,22;169;7;8;9;10;11;24;1;2;3;4;6;5/CRV:;;10*4.1;2*4-1;;;;;;;;;;;;;/rA:169VVVVVVO1O1O1O1O1O3OO3O3O3O3O3O3O3O3OO3O1CCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHCCHHCHHHHHO3O3HHCCHHCHHHHHCCHHCHHHHHCl0/rB:;;;;;s1;s3;s4;s5;s6;s1s6;s5;s1s3;s2s4;s1s3;s2s4;s3s5;s4s6;s3s5;s4s6;s5;s1s6;s2;s21;s25;s25;s25;s26;s26;s26;s29;s29;s29;s22;s35;s35;s35;s36;s36;s36;s39;s39;s39;s14;s45;s45;s45;s46;s46;s46;s49;s49;s49;s18;s55;s55;s55;s56;s56;s56;s59;s59;s59;s17;s65;s65;s65;s66;s66;s66;s69;s69;s69;s12;s75;s75;s75;s76;s76;s76;s79;s79;s79;s23;s85;s85;s85;s86;s86;s86;s89;s89;s89;s15;s95;s95;s95;s96;s96;s96;s99;s99;s99;s20;s105;s105;s105;s106;s106;s106;s109;s109;s109;s13;s115;s115;s115;s116;s116;s116;s119;s119;s119;s16;s125;s125;s125;s126;s126;s126;s129;s129;s129;s19;s135;s135;s135;s136;s136;s136;s139;s139;s139;s2;s2;s145;s146;s146;s149;s149;s149;s150;s150;s150;s153;s153;s153;s145;s159;s159;s159;s160;s160;s160;s163;s163;s163;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; a 2829 337 2829 337 yes 0.0000009 0.0000010 yes 0.0000692 0.0005000 yes 0.0000088 0.0005000 yes 0.0002942 0.0010000 yes 0.0000703 0.0001000 a 2829 337 2829 337 22030.897078809 -0.231151826 333a|334a|335a|336a|337a|338a|339a|340a|341a|342a -0.15568 -0.15309 -0.14950 -0.14425 -0.13343 0.03855 0.04807 0.04831 0.04900 0.05008 -4.2364 -4.1658 -4.0680 -3.9253 -3.6307 1.0489 1.3080 1.3146 1.3334 1.3628 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 alpha 327a|328a|329a|330a|331a|332a|333a|334a|335a|336a -0.18891 -0.18341 -0.17721 -0.17008 -0.15987 0.05144 0.05856 0.06157 0.06595 0.06954 -5.1405 -4.9909 -4.8222 -4.6281 -4.3504 1.3997 1.5935 1.6754 1.7945 1.8923 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 12.07885858 667.000000 -668.000000 -1.000000 6.000000 -43.518639 43.911425 0.392785 -1.217402 1.595832 0.378429 -6.104255 6.081600 -0.022655 1.3875 -413.457972 56.460887 23332.891877 -23772.429071 -439.537194 20857.382408 -21280.806167 -423.423759 11627.650079 -12005.063042 -377.412962 452.973749 -448.976653 3.997096 -419.179972 421.767200 2.587228 206.589178 -207.362049 -0.772871 a 2829 337 2829 337 yes 0.0000009 0.0000010 yes 0.0000692 0.0005000 yes 0.0000088 0.0005000 yes 0.0002942 0.0010000 yes 0.0000703 0.0001000 a 2829 337 2829 337 22030.897078809 -0.231151826 333a|334a|335a|336a|337a|338a|339a|340a|341a|342a -0.15568 -0.15309 -0.14950 -0.14425 -0.13343 0.03855 0.04807 0.04831 0.04900 0.05008 -4.2364 -4.1658 -4.0680 -3.9253 -3.6307 1.0489 1.3080 1.3146 1.3334 1.3628 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 alpha 327a|328a|329a|330a|331a|332a|333a|334a|335a|336a -0.18891 -0.18341 -0.17721 -0.17008 -0.15987 0.05144 0.05856 0.06157 0.06595 0.06954 -5.1405 -4.9909 -4.8222 -4.6281 -4.3504 1.3997 1.5935 1.6754 1.7945 1.8923 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 12.07885858 667.000000 -668.000000 -1.000000 6.000000 -43.518639 43.911425 0.392785 -1.217402 1.595832 0.378429 -6.104255 6.081600 -0.022655 1.3875 -413.457972 56.460887 23332.891877 -23772.429071 -439.537194 20857.382408 -21280.806167 -423.423759 11627.650079 -12005.063042 -377.412962 452.973749 -448.976653 3.997096 -419.179972 421.767200 2.587228 206.589178 -207.362049 -0.772871 alpha a 1-337 beta a 1-331