TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node007.lawrence Local memory allocated for RDGRAD: 7 MiB 2023-07-11T01:01:39.292 v 1-5 v def2-TZVP o 6-22 o def2-TZVP c 23,27-28,34-35,42-43,50-51,57-58,65 c def2-TZVP h 24-26,29-33,36-41,44-49,52-56,59-64,66-72 h def2-TZVP uhf dft pbe0 m4 rij v o c h def2-TZVP def2-TZVP def2-TZVP def2-TZVP 6s4p4d1f 5s3p2d1f 5s3p2d1f 3s1p 670.8257000000002 AuxInfo=1/0/N:65,12;35,16;23,11;27,13;34,15;42,17;43,18;50,19;51,20;58,22;28,14;57,21;6;7;8;9;10;1;2;5;3;4/CRV:;;8*2.1;2*2-1;;;;;;;;;;/rA:72nVVVVVO1O1O1O1O1O3O3O3OO3O3O3O3O3O3OO3CHHHCCHHHHHCCHHHHHHCCHHHHHHCCHHHHHCCHHHHHHCHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;s1s5;s4;s1s2;s3;s1s2;s3;s2s4;s3s5;s2s4;s3s5;s4;s1s5;s11;s23;s23;s23;s13;s14;s27;s28;s27;s27;s28;s15;s16;s34;s35;s34;s35;s34;s35;s17;s18;s42;s43;s42;s43;s42;s43;s19;s20;s50;s51;s51;s50;s51;s21;s22;s57;s58;s57;s58;s57;s58;s12;s65;s65;s65;s28;s50;s12;s16;/rC:.1025,-2.965,-.0006;-2.5343,-1.3368,-.2082;2.3071,1.9285,-.0228;-2.4383,1.7674,.0238;2.6226,-1.1617,.2054;.1552,-4.5271,-.0001;-3.923,-2.0039,-.485;3.6109,2.7865,.1147;-3.7999,2.5309,-.1116;4.0551,-1.7314,.477;1.4221,-2.3003,1.3228;-1.2705,2.9554,-1.1808;-1.3541,-2.2016,1.0959;1.1344,2.4801,-1.4343;-1.258,-2.391,-1.3249;1.0611,3.0331,1.1833;-2.9282,.143,1.0652;2.9101,.3438,-1.0662;-2.1129,.2838,-1.2297;2.0889,.4245,1.2292;-1.307,2.3987,1.4357;1.5037,-2.1052,-1.0978;1.95,-3.1045,2.3568;2.3744,-2.4709,3.1415;1.162,-3.7252,2.7923;2.737,-3.7581,1.9718;-1.4297,-2.1315,2.4992;1.4045,2.3069,-2.8006;-.4287,-2.1601,2.9311;1.589,1.2555,-3.0428;-1.9085,-1.1984,2.8009;-2.0089,-2.9764,2.8828;.5478,2.6487,-3.3921;-1.731,-3.2305,-2.3575;1.206,4.4443,1.1363;-2.1988,-2.6281,-3.1422;2.1952,4.6987,1.5154;-.9029,-3.7963,-2.7934;.4394,4.9121,1.7585;-2.4711,-3.9358,-1.9709;1.1174,4.812,.1107;-4.0977,.1078,1.8565;4.0794,.3911,-1.8573;-4.9858,.2271,1.2305;4.9571,.5703,-1.231;-4.1664,-.8489,2.383;4.0022,1.1954,-2.5938;-4.0762,.9143,2.5944;4.2142,-.5576,-2.3854;-1.7741,.3117,-2.5989;1.7492,.4282,2.5986;-1.6393,1.3439,-2.9229;.8671,-.1937,2.7645;1.5404,1.4481,2.9224;-2.5758,-.1413,-3.1887;2.5817,.0344,3.1882;-1.5654,2.2089,2.802;1.5736,-2.0306,-2.5012;-1.6798,1.1477,3.0449;1.9905,-1.0684,-2.8033;-.7332,2.6071,3.3934;.5763,-2.1242,-2.9322;-2.4768,2.7363,3.1043;2.2064,-2.8361,-2.8849;-1.5079,4.3539,-1.1308;-2.511,4.5439,-1.5113;-.7726,4.8725,-1.7506;-1.4452,4.7242,-.1042;2.279,2.8932,-3.1034;-.8493,-.2449,-2.7646;-.2439,2.7615,-1.2434;.0497,2.7716,1.2452;/R:/0/N:35,28,65,57,43,51,42,50,23,58,27,34,8,9,10,7,6,16,14,12,21,18,20,17,19,11,22,13,15,3,4,5,2,1/E:(1,3)(2,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,20)(19,21)(22,23,24,25)(26,27,28,29)(30,31)(32,33)/CRV:13.1,14.1,15.1,16.1,17.1,18.3,20.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3 disp3 c1 c1(z) v o c h 5 17 12 38 92 46 46 8 45 31 31 6 def2-TZVP def2-TZVP def2-TZVP def2-TZVP [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] c1 c1(z) c1 c1(z) v o c h 5 17 12 38 92 46 46 8 45 31 31 6 def2-TZVP def2-TZVP def2-TZVP def2-TZVP [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] c1 c1(z) rdgrad node007.lawrence TURBOMOLE 9 Jul 2018 at 10:31:25 7.3 Local memory allocated for RDGRAD: 7 MiB statpt node007.lawrence TURBOMOLE 1 Jul 2018 at 20:38:15 7.3 2023-07-11T01:02:58.635 670.8257000000002 AuxInfo=1/0/N:65,12;35,16;23,11;27,13;34,15;42,17;43,18;50,19;51,20;58,22;28,14;57,21;6;7;8;9;10;1;2;5;3;4/CRV:;;8*2.1;2*2-1;;;;;;;;;;/rA:72nVVVVVO1O1O1O1O1O3O3O3OO3O3O3O3O3O3OO3CHHHCCHHHHHCCHHHHHHCCHHHHHHCCHHHHHCCHHHHHHCHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;s1s5;s4;s1s2;s3;s1s2;s3;s2s4;s3s5;s2s4;s3s5;s4;s1s5;s11;s23;s23;s23;s13;s14;s27;s28;s27;s27;s28;s15;s16;s34;s35;s34;s35;s34;s35;s17;s18;s42;s43;s42;s43;s42;s43;s19;s20;s50;s51;s51;s50;s51;s21;s22;s57;s58;s57;s58;s57;s58;s12;s65;s65;s65;s28;s50;s12;s16;/rC:.1025,-2.965,-.0006;-2.5343,-1.3369,-.2082;2.3071,1.9285,-.0228;-2.4382,1.7674,.0238;2.6226,-1.1617,.2054;.1552,-4.5271,-.0001;-3.923,-2.0039,-.485;3.6109,2.7865,.1147;-3.7999,2.5309,-.1116;4.0551,-1.7314,.477;1.422,-2.3003,1.3228;-1.2705,2.9554,-1.1808;-1.3541,-2.2016,1.0959;1.1344,2.4801,-1.4343;-1.258,-2.391,-1.3249;1.0611,3.0331,1.1833;-2.9282,.143,1.0652;2.9101,.3438,-1.0662;-2.1129,.2838,-1.2297;2.0889,.4246,1.2292;-1.307,2.3987,1.4357;1.5037,-2.1052,-1.0978;1.9499,-3.1045,2.3568;2.3745,-2.4709,3.1415;1.1619,-3.7251,2.7923;2.737,-3.7581,1.9718;-1.4297,-2.1315,2.4992;1.4045,2.3069,-2.8006;-.4287,-2.16,2.9311;1.589,1.2554,-3.0428;-1.9086,-1.1985,2.8009;-2.0088,-2.9765,2.8828;.5477,2.6487,-3.3921;-1.7309,-3.2305,-2.3575;1.206,4.4443,1.1363;-2.1988,-2.6281,-3.1422;2.1952,4.6987,1.5154;-.9029,-3.7963,-2.7934;.4394,4.9121,1.7585;-2.4711,-3.9359,-1.9709;1.1173,4.812,.1106;-4.0977,.1078,1.8565;4.0794,.3911,-1.8574;-4.9858,.2271,1.2304;4.9571,.5703,-1.231;-4.1664,-.8488,2.383;4.0022,1.1955,-2.5938;-4.0762,.9144,2.5943;4.2142,-.5576,-2.3854;-1.774,.3117,-2.5989;1.7492,.4283,2.5986;-1.6393,1.344,-2.9229;.867,-.1936,2.7645;1.5405,1.4481,2.9224;-2.5757,-.1414,-3.1887;2.5817,.0343,3.1882;-1.5654,2.209,2.802;1.5737,-2.0306,-2.5012;-1.68,1.1478,3.045;1.9906,-1.0685,-2.8033;-.7331,2.6069,3.3935;.5763,-2.1241,-2.9322;-2.4767,2.7364,3.1043;2.2063,-2.8361,-2.8849;-1.5079,4.3539,-1.1307;-2.511,4.5439,-1.5112;-.7726,4.8725,-1.7505;-1.4452,4.7242,-.1041;2.279,2.8932,-3.1035;-.8492,-.2448,-2.7646;-.2439,2.7615,-1.2434;.0497,2.7716,1.2452;/R:/0/N:35,28,65,57,43,51,42,50,23,58,27,34,8,9,10,7,6,16,14,12,21,18,20,17,19,11,22,13,15,3,4,5,2,1/E:(1,3)(2,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,20)(19,21)(22,23,24,25)(26,27,28,29)(30,31)(32,33)/CRV:13.1,14.1,15.1,16.1,17.1,18.3,20.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3 0.00125613 -0.05548686 -0.00046002 -0.00121446 0.01616391 -0.00038346 ridft node007.lawrence TURBOMOLE 9 Jul 2018 at 10:31:25 7.3 2023-07-11T01:03:00.509 670.8257000000002 AuxInfo=1/0/N:65,12;35,16;23,11;27,13;34,15;42,17;43,18;50,19;51,20;58,22;28,14;57,21;6;7;8;9;10;1;2;5;3;4/CRV:;;8*2.1;2*2-1;;;;;;;;;;/rA:72nVVVVVO1O1O1O1O1O3O3O3OO3O3O3O3O3O3OO3CHHHCCHHHHHCCHHHHHHCCHHHHHHCCHHHHHCCHHHHHHCHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;s1s5;s4;s1s2;s3;s1s2;s3;s2s4;s3s5;s2s4;s3s5;s4;s1s5;s11;s23;s23;s23;s13;s14;s27;s28;s27;s27;s28;s15;s16;s34;s35;s34;s35;s34;s35;s17;s18;s42;s43;s42;s43;s42;s43;s19;s20;s50;s51;s51;s50;s51;s21;s22;s57;s58;s57;s58;s57;s58;s12;s65;s65;s65;s28;s50;s12;s16;/rC:.1025,-2.965,-.0006;-2.5343,-1.3368,-.2082;2.3071,1.9285,-.0228;-2.4383,1.7674,.0238;2.6226,-1.1617,.2054;.1552,-4.5271,-.0001;-3.923,-2.0039,-.485;3.6109,2.7865,.1147;-3.7999,2.5309,-.1116;4.0551,-1.7314,.477;1.4221,-2.3003,1.3228;-1.2705,2.9554,-1.1808;-1.3541,-2.2016,1.0959;1.1344,2.4801,-1.4343;-1.258,-2.391,-1.3249;1.0611,3.0331,1.1833;-2.9282,.143,1.0652;2.9101,.3438,-1.0662;-2.1129,.2838,-1.2297;2.0889,.4245,1.2292;-1.307,2.3987,1.4357;1.5037,-2.1052,-1.0978;1.95,-3.1045,2.3568;2.3744,-2.4709,3.1415;1.162,-3.7252,2.7923;2.737,-3.7581,1.9718;-1.4297,-2.1315,2.4992;1.4045,2.3069,-2.8006;-.4287,-2.1601,2.9311;1.589,1.2555,-3.0428;-1.9085,-1.1984,2.8009;-2.0089,-2.9764,2.8828;.5478,2.6487,-3.3921;-1.731,-3.2305,-2.3575;1.206,4.4443,1.1363;-2.1988,-2.6281,-3.1422;2.1952,4.6987,1.5154;-.9029,-3.7963,-2.7934;.4394,4.9121,1.7585;-2.4711,-3.9358,-1.9709;1.1174,4.812,.1107;-4.0977,.1078,1.8565;4.0794,.3911,-1.8573;-4.9858,.2271,1.2305;4.9571,.5703,-1.231;-4.1664,-.8489,2.383;4.0022,1.1954,-2.5938;-4.0762,.9143,2.5944;4.2142,-.5576,-2.3854;-1.7741,.3117,-2.5989;1.7492,.4282,2.5986;-1.6393,1.3439,-2.9229;.8671,-.1937,2.7645;1.5404,1.4481,2.9224;-2.5758,-.1413,-3.1887;2.5817,.0344,3.1882;-1.5654,2.2089,2.802;1.5736,-2.0306,-2.5012;-1.6798,1.1477,3.0449;1.9905,-1.0684,-2.8033;-.7332,2.6071,3.3934;.5763,-2.1242,-2.9322;-2.4768,2.7363,3.1043;2.2064,-2.8361,-2.8849;-1.5079,4.3539,-1.1308;-2.511,4.5439,-1.5113;-.7726,4.8725,-1.7506;-1.4452,4.7242,-.1042;2.279,2.8932,-3.1034;-.8493,-.2449,-2.7646;-.2439,2.7615,-1.2434;.0497,2.7716,1.2452;/R:/0/N:35,28,65,57,43,51,42,50,23,58,27,34,8,9,10,7,6,16,14,12,21,18,20,17,19,11,22,13,15,3,4,5,2,1/E:(1,3)(2,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,20)(19,21)(22,23,24,25)(26,27,28,29)(30,31)(32,33)/CRV:13.1,14.1,15.1,16.1,17.1,18.3,20.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3 0.00124741 -0.05548426 -0.00045913 -0.00122226 0.01616624 -0.00038266 rdgrad node007.lawrence TURBOMOLE 9 Jul 2018 at 10:31:25 7.3 2023-07-11T01:01:39.292 statpt node007.lawrence TURBOMOLE 1 Jul 2018 at 20:38:15 7.3 2023-07-11T01:02:58.635 670.8257000000002 AuxInfo=1/0/N:65,12;35,16;23,11;27,13;34,15;42,17;43,18;50,19;51,20;58,22;28,14;57,21;6;7;8;9;10;1;2;5;3;4/CRV:;;8*2.1;2*2-1;;;;;;;;;;/rA:72nVVVVVO1O1O1O1O1O3O3O3OO3O3O3O3O3O3OO3CHHHCCHHHHHCCHHHHHHCCHHHHHHCCHHHHHCCHHHHHHCHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;s1s5;s4;s1s2;s3;s1s2;s3;s2s4;s3s5;s2s4;s3s5;s4;s1s5;s11;s23;s23;s23;s13;s14;s27;s28;s27;s27;s28;s15;s16;s34;s35;s34;s35;s34;s35;s17;s18;s42;s43;s42;s43;s42;s43;s19;s20;s50;s51;s51;s50;s51;s21;s22;s57;s58;s57;s58;s57;s58;s12;s65;s65;s65;s28;s50;s12;s16;/rC:.1025,-2.965,-.0006;-2.5343,-1.3369,-.2082;2.3071,1.9285,-.0228;-2.4382,1.7674,.0238;2.6226,-1.1617,.2054;.1552,-4.5271,-.0001;-3.923,-2.0039,-.485;3.6109,2.7865,.1147;-3.7999,2.5309,-.1116;4.0551,-1.7314,.477;1.422,-2.3003,1.3228;-1.2705,2.9554,-1.1808;-1.3541,-2.2016,1.0959;1.1344,2.4801,-1.4343;-1.258,-2.391,-1.3249;1.0611,3.0331,1.1833;-2.9282,.143,1.0652;2.9101,.3438,-1.0662;-2.1129,.2838,-1.2297;2.0889,.4246,1.2292;-1.307,2.3987,1.4357;1.5037,-2.1052,-1.0978;1.9499,-3.1045,2.3568;2.3745,-2.4709,3.1415;1.1619,-3.7251,2.7923;2.737,-3.7581,1.9718;-1.4297,-2.1315,2.4992;1.4045,2.3069,-2.8006;-.4287,-2.16,2.9311;1.589,1.2554,-3.0428;-1.9086,-1.1985,2.8009;-2.0088,-2.9765,2.8828;.5477,2.6487,-3.3921;-1.7309,-3.2305,-2.3575;1.206,4.4443,1.1363;-2.1988,-2.6281,-3.1422;2.1952,4.6987,1.5154;-.9029,-3.7963,-2.7934;.4394,4.9121,1.7585;-2.4711,-3.9359,-1.9709;1.1173,4.812,.1106;-4.0977,.1078,1.8565;4.0794,.3911,-1.8574;-4.9858,.2271,1.2304;4.9571,.5703,-1.231;-4.1664,-.8488,2.383;4.0022,1.1955,-2.5938;-4.0762,.9144,2.5943;4.2142,-.5576,-2.3854;-1.774,.3117,-2.5989;1.7492,.4283,2.5986;-1.6393,1.344,-2.9229;.867,-.1936,2.7645;1.5405,1.4481,2.9224;-2.5757,-.1414,-3.1887;2.5817,.0343,3.1882;-1.5654,2.209,2.802;1.5737,-2.0306,-2.5012;-1.68,1.1478,3.045;1.9906,-1.0685,-2.8033;-.7331,2.6069,3.3935;.5763,-2.1241,-2.9322;-2.4767,2.7364,3.1043;2.2063,-2.8361,-2.8849;-1.5079,4.3539,-1.1307;-2.511,4.5439,-1.5112;-.7726,4.8725,-1.7505;-1.4452,4.7242,-.1041;2.279,2.8932,-3.1035;-.8492,-.2448,-2.7646;-.2439,2.7615,-1.2434;.0497,2.7716,1.2452;/R:/0/N:35,28,65,57,43,51,42,50,23,58,27,34,8,9,10,7,6,16,14,12,21,18,20,17,19,11,22,13,15,3,4,5,2,1/E:(1,3)(2,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,20)(19,21)(22,23,24,25)(26,27,28,29)(30,31)(32,33)/CRV:13.1,14.1,15.1,16.1,17.1,18.3,20.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3 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a 1352 183 1352 183 yes 0.0000001 0.0000010 yes 0.0000403 0.0005000 yes 0.0000100 0.0005000 yes 0.0002565 0.0010000 yes 0.0000674 0.0001000 a 1352 183 1352 183 8192.654452886 -0.094632567 179a|180a|181a|182a|183a|184a|185a|186a|187a|188a -0.25648 -0.24918 -0.24732 -0.24558 -0.24275 -0.04808 -0.04709 -0.04398 -0.04295 -0.03923 -6.9792 -6.7805 -6.7299 -6.6826 -6.6055 -1.3085 -1.2814 -1.1967 -1.1687 -1.0675 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 alpha 174a|175a|176a|177a|178a|179a|180a|181a|182a|183a -0.30538 -0.30388 -0.30039 -0.29934 -0.29888 -0.04363 -0.03436 -0.02891 -0.02631 -0.02406 -8.3100 -8.2691 -8.1742 -8.1454 -8.1330 -1.1873 -0.9351 -0.7866 -0.7159 -0.6548 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 8.81394223 361.000000 -361.000000 0.000000 5.000000 -0.441235 0.398826 -0.042409 5.836012 -4.563884 1.272127 -0.138140 0.141060 0.002920 3.2352 -192.472093 44.090404 6864.327309 -7080.601744 -216.274435 6889.030676 -7083.015549 -193.984873 2758.346413 -2925.503383 -167.156969 -5.834346 5.089061 -0.745286 -178.044908 171.523466 -6.521442 -3.427963 3.192391 -0.235572 a 1352 183 1352 183 yes 0.0000001 0.0000010 yes 0.0000403 0.0005000 yes 0.0000100 0.0005000 yes 0.0002565 0.0010000 yes 0.0000674 0.0001000 a 1352 183 1352 183 8192.654452886 -0.094632567 179a|180a|181a|182a|183a|184a|185a|186a|187a|188a -0.25648 -0.24918 -0.24732 -0.24558 -0.24275 -0.04808 -0.04709 -0.04398 -0.04295 -0.03923 -6.9792 -6.7805 -6.7299 -6.6826 -6.6055 -1.3085 -1.2814 -1.1967 -1.1687 -1.0675 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 alpha 174a|175a|176a|177a|178a|179a|180a|181a|182a|183a -0.30538 -0.30388 -0.30039 -0.29934 -0.29888 -0.04363 -0.03436 -0.02891 -0.02631 -0.02406 -8.3100 -8.2691 -8.1742 -8.1454 -8.1330 -1.1873 -0.9351 -0.7866 -0.7159 -0.6548 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 8.81394223 361.000000 -361.000000 0.000000 5.000000 -0.441235 0.398826 -0.042409 5.836012 -4.563884 1.272127 -0.138140 0.141060 0.002920 3.2352 -192.472093 44.090404 6864.327309 -7080.601744 -216.274435 6889.030676 -7083.015549 -193.984873 2758.346413 -2925.503383 -167.156969 -5.834346 5.089061 -0.745286 -178.044908 171.523466 -6.521442 -3.427963 3.192391 -0.235572 alpha a 1-183 beta a 1-178