Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 14s8p3d 11s6p2d1f 5s2p1d 5s3p2d1f 5s4p3d 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N Na Na C C N N N C C N N Na N C C N N Na H H H H H H 1 2 2 3 3 1 1 1 3 3 1 1 2 1 3 3 1 1 2 4 4 4 4 4 4 290.0835799999999 AuxInfo=1/0/N:4,5,7,6,1;9,10,12,11,8;15,16,18,17,14;2;13;19;3/E:3*(1,2)(3,4);;;;/CRV:3*1.3,2.3,3-1,4-1,5-1;;;;/rA:25nNNa2Na3C3C3NNNC3C3NNNa2NC3C3NNNa2HHHHHH/rB:;s1;;s4;s1s5;s1s2s4;s3;;s9;s8s10;s2s8s9;s11;s3;;s15;s13s14s16;s14s15;s6s18;s16;s15;s10;s9;s4;s5;/rC:-4.033,4.0412,-.1231;-1.215,2.7452,-.3214;-2.8562,5.964,-.7865;-4.5536,1.9696,.1164;-5.6803,2.734,.3211;-5.3246,4.018,.1663;-3.5452,2.811,-.1568;-.5311,5.7689,-.5089;1.449,4.9335,-.5522;1.5502,6.3045,-.4768;.3024,6.7958,-.4509;.1423,4.6307,-.5694;-.7557,8.8242,.029;-3.7487,7.9475,.104;-5.1686,9.4388,.7202;-3.9354,10.0347,.5814;-3.0722,9.0819,.1983;-5.0201,8.1406,.4174;-6.2023,6.136,.6212;-3.6354,11.0586,.7291;-6.117,9.8593,1.0091;2.4211,6.9373,-.4436;2.2168,4.1794,-.5934;-4.422,.9011,.1484;-6.6888,2.4398,.5588;/R:/0/N:4,5,9,10,15,16,7,6,12,18,11,17,1,8,14,2,19,13,3/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,16.2,17.2,18.2,19.3 Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1025 RIJ-COSX (HFX calculated with COS-X)) on IntName /scratch/thaelee/orca/azole_round3/Na/rest/123triazole_3_Na_4_opt_freq HFTyp RHF Charge 1 Mult 1 NEL 148 Dim 677 ENuc 1519.5909175189 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 9.421e-05 Time for diagonalization 0.135 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.181 sec Total time needed 0.321 sec Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1025 RIJ-COSX (HFX calculated with COS-X)) on IntName /scratch/thaelee/orca/azole_round3/Na/rest/123triazole_3_Na_4_opt_freq HFTyp RHF Charge 1 Mult 1 NEL 148 Dim 677 ENuc 1519.5987547506 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 9.422e-05 Time for diagonalization 0.120 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.205 sec Total time needed 0.329 sec 1 1 opt freq wB97X-D3 def2-TZVPP TightSCF def2/J def2-TZVP/C RIJCOSX defgrid3 PAL8 maxcore 4000 -1374.256927760377 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N Na Na C C N N N C C N N Na N C C N N Na H H H H H H 0.001095 0.439754 0.185542 -0.150744 -0.150754 0.054543 0.054449 0.001059 -0.150625 -0.150892 0.054451 0.054511 0.440736 0.001164 -0.150529 -0.150874 0.054364 0.054644 0.438815 0.011517 0.011599 0.011551 0.011555 0.011524 0.011544 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N Na Na C C N N N C C N N Na N C C N N Na H H H H H H 7.1934 10.1121 10.1148 6.0672 6.0671 7.3945 7.3949 7.1941 6.0674 6.0665 7.3944 7.3950 10.1131 7.1938 6.0685 6.0657 7.3939 7.3957 10.1129 0.8663 0.8654 0.8659 0.8659 0.8659 0.8658 7.0000 11.0000 11.0000 6.0000 6.0000 7.0000 7.0000 7.0000 6.0000 6.0000 7.0000 7.0000 11.0000 7.0000 6.0000 6.0000 7.0000 7.0000 11.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1934 0.8879 0.8852 -0.0672 -0.0671 -0.3945 -0.3949 -0.1941 -0.0674 -0.0665 -0.3944 -0.3950 0.8869 -0.1938 -0.0685 -0.0657 -0.3939 -0.3957 0.8871 0.1337 0.1346 0.1341 0.1341 0.1341 0.1342 2.7338 0.2421 0.2408 4.0487 4.0478 2.9378 2.9396 2.7332 4.0488 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88.3456 88.7496 88.8934 88.8989 89.7775 90.0074 90.0124 90.7800 90.7848 90.8332 94.1910 94.1997 94.2031 94.3561 94.4968 94.5024 95.7506 95.8293 95.8321 96.2164 96.2255 96.2290 97.6062 97.6149 97.7866 98.1108 98.3124 98.6239 98.6302 99.5658 99.5784 99.6274 99.8992 99.9036 100.7821 100.7944 101.4561 101.7126 101.7202 102.0594 102.4341 103.5836 103.8031 103.8083 104.6587 104.6673 104.7300 104.7332 104.8019 105.1351 105.5915 105.6001 105.6012 107.1258 107.1428 107.1487 107.1824 107.2124 107.2149 107.8352 107.8773 108.2485 108.5886 108.5971 109.2483 109.3101 109.3166 109.3511 109.9718 109.9804 110.5275 111.3393 111.3461 111.5040 113.5933 113.6168 114.8572 115.0682 115.0829 116.6492 117.4781 117.4850 117.6027 117.9578 117.9646 118.1051 119.0156 119.0382 119.0444 123.1665 123.3188 123.3265 123.4716 123.4758 123.5196 123.7947 123.9147 123.9169 125.5263 125.6147 125.6167 125.8618 126.2274 126.2306 128.2676 128.2698 128.9768 129.0973 129.3827 129.3884 129.6007 129.6024 129.7509 130.6438 130.6483 131.0090 131.3601 131.3661 131.4196 131.4663 131.5753 131.5838 132.3948 132.5665 132.5716 133.4172 133.4778 133.4816 133.8102 133.9089 133.9214 134.9092 135.0872 135.0966 139.3440 139.3550 139.3567 139.6700 139.7630 139.7671 140.8183 140.8222 141.3966 141.6914 141.7076 141.7108 141.7954 141.8372 141.8392 142.0857 142.5362 142.5469 144.0374 144.0398 144.0706 145.4857 145.6951 145.7003 145.7038 145.7495 145.7511 148.0578 148.3683 148.3793 148.3858 148.6411 148.6518 151.5493 151.8930 151.8982 152.3042 152.3077 152.4177 154.3197 154.3262 154.5978 154.8628 154.8963 154.9883 155.0544 155.0581 155.1710 155.4354 155.4490 155.5210 155.5504 155.5722 155.6076 157.1870 157.1970 157.4258 157.5685 157.7538 157.7627 157.8094 158.1698 158.2711 158.3011 159.5026 159.5341 160.5942 160.6137 160.6375 160.9745 160.9967 162.0860 162.1047 162.6818 165.4411 165.4529 165.4718 168.5766 169.0118 169.0719 178.7207 178.7455 178.7506 189.3764 189.4759 189.5034 190.7128 190.7228 190.8503 626.6913 626.7197 626.7236 642.5511 642.5531 642.6084 871.5497 872.7044 872.7242 877.7417 878.9602 878.9736 881.3990 881.4215 882.2007 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N Na Na C C N N N C C N N Na N C C N N Na H H H H H H -0.193389 0.887880 0.885221 -0.067145 -0.067066 -0.394486 -0.394912 -0.194115 -0.067360 -0.066586 -0.394379 -0.394950 0.886918 -0.193801 -0.068433 -0.065783 -0.393767 -0.395728 0.887132 0.133723 0.134562 0.134097 0.134099 0.134064 0.134203 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N Na Na C C N N N C C N N Na N C C N N Na H H H H H H 0.001110 0.439782 0.185481 -0.150772 -0.150746 0.054537 0.054455 0.001058 -0.150665 -0.150851 0.054449 0.054530 0.440748 0.001160 -0.150548 -0.150877 0.054376 0.054646 0.438837 0.011514 0.011599 0.011544 0.011557 0.011533 0.011547 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N Na Na C C N N N C C N N Na N C C N N Na H H H H H H 7.1934 10.1121 10.1148 6.0671 6.0671 7.3945 7.3949 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