TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node034.lawrence Local memory allocated for RDGRAD: 8 MiB 2023-07-13T01:21:26.421 cl 1 cl def2-TZVP v 2-7 v def2-TZVP o 8-24,67 o def2-TZVP c 25,29-30,36-37,44-45,52-53,59-60,68 c def2-TZVP h 26-28,31-35,38-43,46-51,54-58,61-66,69-73 h def2-TZVP uhf dft pbe0 m4 rij cl v o c h def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP 5s5p2d1f 6s4p4d1f 5s3p2d1f 5s3p2d1f 3s1p 773.2196000000006 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disp3 c1 c1(z) cl v o c h 1 6 18 12 36 63 92 46 46 8 37 45 31 31 6 def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP [5s5p2d1f|14s9p3d1f] [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] c1 c1(z) c1 c1(z) cl v o c h 1 6 18 12 36 63 92 46 46 8 37 45 31 31 6 def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP [5s5p2d1f|14s9p3d1f] [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] c1 c1(z) rdgrad node034.lawrence TURBOMOLE 9 Jul 2018 at 10:31:25 7.3 Local memory allocated for RDGRAD: 8 MiB statpt node034.lawrence TURBOMOLE 1 Jul 2018 at 20:38:15 7.3 2023-07-13T01:23:09.133 773.2196000000006 AuxInfo=1/0/N:25,13;68,14;29,15;30,16;36,17;37,18;44,19;45,20;52,21;53,22;59,23;60,24;1;8;9;10;11;12;67;2;3;4;5;6;7/CRV:12*2.1;;;;;;;;;;;;;/rA:73nCl0VVVVVVO1O1O1O1O1O3O3O3O3O3O3O3O3O3O3O3O3CHHHCCHHHHHCCHHHHHHCCHHHHHHCCHHHHHCCHHHHHHO1CHHHHH/rB:;;;;;;s2;s4;s5;s6;s7;s2s7;s3s6;s2s4;s3s5;s2s4;s3s5;s4s6;s5s7;s4s6;s5s7;s3s6;s2s7;s13;s25;s25;s25;s15;s16;s29;s30;s29;s29;s30;s17;s18;s36;s37;s36;s37;s36;s37;s19;s20;s44;s45;s44;s45;s44;s45;s21;s22;s52;s53;s53;s52;s53;s23;s24;s59;s60;s59;s60;s59;s60;s3;s14;s68;s68;s68;s30;s52;/rC:;2.6095,-1.6235,-.0066;-2.6093,1.6233,.0066;2.705,1.4471,.003;-2.7048,-1.4472,-.003;.0993,3.0747,-.0032;-.0991,-3.0749,.0033;3.9458,-2.4474,-.0045;4.0892,2.1874,-.0004;-4.089,-2.1876,.0007;.1511,4.6438,-.0003;-.151,-4.6439,.0004;1.3975,-2.6201,-1.2416;-1.3974,2.62,1.2417;2.8309,-.0897,-1.235;-2.8307,.0896,1.235;2.9617,-.0998,1.2386;-2.9616,.0997,-1.2386;1.564,2.5188,-1.2401;-1.5638,-2.5189,1.2402;1.4923,2.4113,1.2331;-1.4921,-2.4115,-1.2331;-1.3423,2.5027,-1.2307;1.3425,-2.5027,1.2307;1.9076,-3.5894,-2.1208;2.716,-3.1644,-2.7255;2.3045,-4.4482,-1.5703;1.1177,-3.9415,-2.7923;2.3909,-.0398,-2.5653;-2.3909,.0397,2.5654;3.0076,.6665,-3.1307;-3.0079,-.6663,3.1309;2.4788,-1.0241,-3.0301;1.3472,.2821,-2.613;-1.3473,-.2826,2.6132;4.0564,-.142,2.1176;-4.0565,.1417,-2.1173;4.9979,-.2342,1.5671;-4.0969,-.7744,-2.7162;4.0961,.7737,2.7173;-3.9632,.9973,-2.7943;3.9634,-.9982,2.7939;-4.9978,.2349,-1.5666;2.1496,3.4411,-2.1227;-2.1494,-3.4412,2.1227;2.8368,2.9269,-2.8028;-2.837,-2.9271,2.8024;1.3768,3.939,-2.7181;-1.3768,-3.9388,2.7186;2.7093,4.2062,-1.5756;-2.7087,-4.2066,1.5756;1.2287,2.0531,2.5629;-1.2287,-2.0532,-2.5629;2.1301,1.6527,3.0322;-2.13,-1.6527,-3.032;-.9088,-2.9361,-3.1258;.4399,1.2976,2.6083;-.4398,-1.2977,-2.6083;-1.1666,2.0985,-2.5618;1.1668,-2.0986,2.5619;-.9095,1.0371,-2.6104;2.0917,-2.2674,3.123;-2.0916,2.2668,-3.1229;.3683,-2.6778,3.0307;-.3684,2.6781,-3.0308;.9102,-1.037,2.6105;-3.9456,2.4472,.0045;-1.9077,3.5894,2.1206;-1.118,3.9411,2.7928;-2.7167,3.1648,2.7247;-2.3037,4.4485,1.5699;-2.4785,1.0241,3.0301;.9088,2.9361,3.1257;/R:/0/N:25,60,29,36,45,53,44,52,30,37,59,68,8,12,9,10,11,67,13,24,15,17,20,22,19,21,16,18,23,14,2,7,4,5,6,3;1/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)(31,32,33,34,35,36);/CRV:13.1,14.1,15.1,16.1,17.1,18.1,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3; 0.00014913 -0.00012034 0.00005742 0.00014182 -0.00011745 0.00005769 ridft node034.lawrence TURBOMOLE 9 Jul 2018 at 10:31:25 7.3 2023-07-13T01:23:10.960 773.2196000000006 AuxInfo=1/0/N:25,13;68,14;29,15;30,16;36,17;37,18;44,19;45,20;52,21;53,22;59,23;60,24;1;8;9;10;11;12;67;2;3;4;5;6;7/CRV:12*2.1;;;;;;;;;;;;;/rA:73nCl0VVVVVVO1O1O1O1O1O3O3O3O3O3O3O3O3O3O3O3O3CHHHCCHHHHHCCHHHHHHCCHHHHHHCCHHHHHCCHHHHHHO1CHHHHH/rB:;;;;;;s2;s4;s5;s6;s7;s2s7;s3s6;s2s4;s3s5;s2s4;s3s5;s4s6;s5s7;s4s6;s5s7;s3s6;s2s7;s13;s25;s25;s25;s15;s16;s29;s30;s29;s29;s30;s17;s18;s36;s37;s36;s37;s36;s37;s19;s20;s44;s45;s44;s45;s44;s45;s21;s22;s52;s53;s53;s52;s53;s23;s24;s59;s60;s59;s60;s59;s60;s3;s14;s68;s68;s68;s30;s52;/rC:;2.6095,-1.6235,-.0066;-2.6092,1.6234,.0067;2.7051,1.4471,.003;-2.7048,-1.4472,-.0029;.0993,3.0747,-.0032;-.0991,-3.0749,.0032;3.9458,-2.4475,-.0045;4.0893,2.1874,-.0005;-4.089,-2.1876,.0007;.1512,4.6438,-.0003;-.1509,-4.6439,.0002;1.3976,-2.6201,-1.2416;-1.3973,2.62,1.2417;2.8309,-.0898,-1.2349;-2.8308,.0897,1.235;2.9618,-.0998,1.2386;-2.9616,.0997,-1.2386;1.564,2.5188,-1.2401;-1.5637,-2.519,1.2402;1.4924,2.4113,1.2331;-1.4921,-2.4115,-1.2331;-1.3423,2.5027,-1.2307;1.3425,-2.5027,1.2307;1.9077,-3.5893,-2.1209;2.7163,-3.1643,-2.7254;2.3042,-4.4482,-1.5705;1.1178,-3.9411,-2.7927;2.391,-.0398,-2.5653;-2.3909,.0397,2.5654;3.0077,.6666,-3.1307;-3.0079,-.6664,3.1308;2.4791,-1.0241,-3.0302;1.3473,.2819,-2.613;-1.3473,-.2823,2.6133;4.0564,-.1419,2.1177;-4.0566,.1417,-2.1172;4.9979,-.2344,1.5673;-4.0972,-.7745,-2.716;4.0962,.7738,2.7172;-3.9633,.9972,-2.7943;3.9632,-.998,2.7941;-4.9978,.2352,-1.5664;2.1496,3.441,-2.1227;-2.1494,-3.4412,2.1226;2.8366,2.9269,-2.803;-2.8368,-2.9272,2.8025;1.3768,3.9391,-2.718;-1.3767,-3.9391,2.7183;2.7094,4.2061,-1.5757;-2.7088,-4.2065,1.5755;1.2288,2.0532,2.5629;-1.2288,-2.0533,-2.5629;2.1302,1.653,3.0322;-2.1303,-1.6531,-3.032;-.9087,-2.9362,-3.1257;.4402,1.2975,2.6084;-.4401,-1.2976,-2.6084;-1.1666,2.0984,-2.5618;1.1667,-2.0985,2.5619;-.9094,1.0371,-2.6103;2.0916,-2.2671,3.123;-2.0916,2.2666,-3.1228;.3683,-2.6779,3.0307;-.3685,2.6781,-3.0308;.9099,-1.037,2.6104;-3.9456,2.4473,.0045;-1.9076,3.5894,2.1206;-1.1181,3.9408,2.793;-2.7169,3.1649,2.7245;-2.3033,4.4486,1.5699;-2.4788,1.0241,3.0302;.9087,2.9362,3.1256;/R:/0/N:25,60,29,36,45,53,44,52,30,37,59,68,8,12,9,10,11,67,13,24,15,17,20,22,19,21,16,18,23,14,2,7,4,5,6,3;1/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)(31,32,33,34,35,36);/CRV:13.1,14.1,15.1,16.1,17.1,18.1,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3; 0.00018477 -0.00012092 0.00005906 0.00017372 -0.00011799 0.00005915 rdgrad node034.lawrence TURBOMOLE 9 Jul 2018 at 10:31:25 7.3 2023-07-13T01:21:26.421 statpt node034.lawrence TURBOMOLE 1 Jul 2018 at 20:38:15 7.3 2023-07-13T01:23:09.133 773.2196000000006 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