Orca 6.1.0 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s1p 5s5p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s1p 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 25 26 27 28 29 30 31 32 33 34 S S O N C C N C H N H C H C C H C H C H H H C C H H H C H H H C H H H 1 1 2 3 4 4 3 4 5 3 5 4 5 4 4 5 4 5 4 5 5 5 4 4 5 5 5 4 5 5 5 4 5 5 5 266.2778999999999 AuxInfo=1/0/N:19,24,28,32,12,15,8,17,14,6,5,23,10,7,4,3,2,1/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.1/rA:35nSSO1N2C3C3N2C3HNHC3HC3C3HC3HCHHHCCHHHCHHHCHHH/rB:;s1;s1s2;s2;s1;s1s5;s6;s8;s5;s10;s8;s12;s12;s14;s15;s6s15;s17;s14;s19;s19;s19;s10;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;/rC:4.5422,3.3045,-13.4427;5.5753,4.0507,-15.7839;4.2825,1.9346,-13.0672;4.1845,3.777,-14.8752;6.6702,3.9863,-14.4008;3.6552,4.3084,-12.301;6.1102,3.6684,-13.2612;3.0943,3.7396,-11.1715;3.1787,2.6764,-11.0014;7.9583,4.2347,-14.5744;8.2419,4.5039,-15.5042;2.4245,4.5485,-10.2682;1.9847,4.1048,-9.3842;2.3082,5.9165,-10.4786;2.8826,6.4651,-11.6255;2.8004,7.5295,-11.8063;3.5516,5.6733,-12.5348;3.9879,6.1077,-13.4239;1.5746,6.7911,-9.5068;1.2883,6.2377,-8.6144;2.1906,7.6396,-9.2067;.6689,7.1953,-9.9626;9.0422,4.1455,-13.5658;9.1373,2.7242,-13.0182;9.3101,2.0144,-13.8277;9.9735,2.6621,-12.3217;8.2296,2.4403,-12.4904;8.8031,5.1532,-12.4446;7.8873,4.9315,-11.9013;9.6369,5.1163,-11.7433;8.7368,6.164,-12.8479;10.324,4.4979,-14.3111;10.2684,5.506,-14.7247;11.1686,4.4551,-13.6257;10.506,3.7944,-15.125; Method DFT(GTOs) Exchange WB88 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.190000 ScalDFX 0.350000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.460000 Range separation parameter mu (erf(mu*r12)/r12) 0.330000 RI-approximation to the Coulomb term is turned on functions 1073 RIJ-COSX (HFX calculated with COS-X)) on IntName 31_FREQ_CAM-B3LYP_DEF2-TZVP_DMSO HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 672 ENuc 1654.6247550483 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 2.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 16 16 8 7 6 6 7 6 1 7 1 6 1 6 6 1 6 1 6 1 1 1 6 6 1 1 1 6 1 1 1 6 1 1 1 266.2778999999999 AuxInfo=1/0/N:19,24,28,32,12,15,8,17,14,6,5,23,10,7,4,3,2,1/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.1/rA:35nSSO1N2C3C3N2C3HNHC3HC3C3HC3HCHHHCCHHHCHHHCHHH/rB:;s1;s1s2;s2;s1;s1s5;s6;s8;s5;s10;s8;s12;s12;s14;s15;s6s15;s17;s14;s19;s19;s19;s10;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;/rC:4.5422,3.3045,-13.4427;5.5753,4.0507,-15.7839;4.2825,1.9346,-13.0672;4.1845,3.777,-14.8752;6.6702,3.9863,-14.4008;3.6552,4.3084,-12.301;6.1102,3.6684,-13.2612;3.0943,3.7396,-11.1715;3.1787,2.6764,-11.0014;7.9583,4.2347,-14.5744;8.2419,4.5039,-15.5042;2.4245,4.5485,-10.2682;1.9847,4.1048,-9.3842;2.3082,5.9165,-10.4786;2.8826,6.4651,-11.6255;2.8004,7.5295,-11.8063;3.5516,5.6733,-12.5348;3.9879,6.1077,-13.4239;1.5746,6.7911,-9.5068;1.2883,6.2377,-8.6144;2.1906,7.6396,-9.2067;.6689,7.1953,-9.9626;9.0422,4.1455,-13.5658;9.1373,2.7242,-13.0182;9.3101,2.0144,-13.8277;9.9735,2.6621,-12.3217;8.2296,2.4403,-12.4904;8.8031,5.1532,-12.4446;7.8873,4.9315,-11.9013;9.6369,5.1163,-11.7433;8.7368,6.164,-12.8479;10.324,4.4979,-14.3111;10.2684,5.506,-14.7247;11.1686,4.4551,-13.6257;10.506,3.7944,-15.125; 0 1 CAM-B3LYP DEF2-TZVP CPCM(DMSO) def2/j verytightscf rijcosx DefGrid3 FREQ maxcore 4000 0.00 0.00 0.00 0.00 0.00 0.00 23.91 27.13 30.98 35.41 67.38 83.48 109.41 142.83 182.16 208.29 222.85 247.37 263.49 274.64 279.59 301.31 317.18 337.27 350.08 386.88 401.82 423.17 434.36 452.36 483.22 492.41 507.30 528.53 569.80 598.61 650.91 654.20 706.44 733.58 740.19 765.67 778.45 833.66 852.99 870.45 933.91 946.20 952.36 977.25 979.57 1006.24 1017.98 1020.81 1025.83 1051.37 1062.47 1076.26 1078.45 1132.55 1144.50 1210.78 1241.77 1244.13 1251.35 1264.15 1270.37 1308.37 1328.38 1344.72 1406.25 1409.49 1417.83 1428.86 1445.92 1472.68 1475.74 1483.08 1483.80 1488.30 1488.95 1495.91 1507.88 1550.34 1564.27 1600.01 1647.44 1672.01 3055.13 3058.91 3061.62 3066.92 3114.85 3121.98 3129.15 3131.01 3143.99 3145.12 3152.01 3154.69 3197.11 3201.30 3220.54 3236.40 3607.66 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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AuxInfo=1/0/N:19,24,28,32,12,15,8,17,14,6,5,23,10,7,4,3,2,1/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.1/rA:35nSSO1N2C3C3N2C3HNHC3HC3C3HC3HCHHHCCHHHCHHHCHHH/rB:;s1;s1s2;s2;s1;s1s5;s6;s8;s5;s10;s8;s12;s12;s14;s15;s6s15;s17;s14;s19;s19;s19;s10;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;/rC:4.5422,3.3045,-13.4427;5.5753,4.0507,-15.7839;4.2825,1.9346,-13.0672;4.1845,3.777,-14.8752;6.6702,3.9863,-14.4008;3.6552,4.3084,-12.301;6.1102,3.6684,-13.2612;3.0943,3.7396,-11.1715;3.1787,2.6764,-11.0014;7.9583,4.2347,-14.5744;8.2419,4.5039,-15.5042;2.4245,4.5485,-10.2682;1.9847,4.1048,-9.3842;2.3082,5.9165,-10.4786;2.8826,6.4651,-11.6255;2.8004,7.5295,-11.8063;3.5516,5.6733,-12.5348;3.9879,6.1077,-13.4239;1.5746,6.7911,-9.5068;1.2883,6.2377,-8.6144;2.1906,7.6396,-9.2067;.6689,7.1953,-9.9626;9.0422,4.1455,-13.5658;9.1373,2.7242,-13.0182;9.3101,2.0144,-13.8277;9.9735,2.6621,-12.3217;8.2296,2.4403,-12.4904;8.8031,5.1532,-12.4446;7.8873,4.9315,-11.9013;9.6369,5.1163,-11.7433;8.7368,6.164,-12.8479;10.324,4.4979,-14.3111;10.2684,5.506,-14.7247;11.1686,4.4551,-13.6257;10.506,3.7944,-15.125; Epsilon 47.3810 Refrac 1.4170 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM S O N C H 2.1600 1.8240 1.8600 2.0400 1.3200 Element-dependent radii Solvent: DIMETHYLSULFOXIDE Calculating surface done! ( 0.0s) Cavity surface points 3045 Cavity Volume 2173.9623 Cavity Surface-area 1138.6221 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1503.29358455713646 1654.62475504832696 -3157.88936833975731 -5348.71828881818146 2190.82892047842415 -0.02898084171894 -3002.13304170481842 1498.83945714768174 2.00297171747662 74.999988393304 74.999988393304 149.999976786609 -112.618237896253 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2425.2049 -2421.1758 -522.2933 -392.6772 -391.7694 -391.4587 -282.3165 -280.3090 -279.7930 -279.4950 -279.3682 -279.3598 -279.0455 -279.0302 -278.5959 -278.4802 -278.3285 -278.3276 -222.4269 -219.0806 -167.0653 -166.9801 -166.9547 -163.7224 -163.5754 -163.4263 -32.2435 -29.6371 -28.2014 -26.3521 -26.2758 -24.6115 -24.0125 -23.0303 -22.8147 -21.2418 -21.1796 -21.0050 -19.7447 -19.2056 -19.0799 -18.2760 -17.3424 -16.7770 -16.4504 -15.4236 -15.0674 -14.8046 -14.6357 -14.3934 -14.1384 -13.7826 -13.7274 -13.5311 -13.4332 -13.1856 -12.4886 -12.3989 -12.3032 -12.2500 -12.1885 -11.7826 -11.7560 -11.5296 -11.3290 -11.2048 -11.0332 -10.8617 -10.5333 -10.3962 -9.7835 -9.2421 -8.9081 -8.5561 -7.4382 -0.2080 0.5378 0.9383 1.1716 1.9392 2.4455 2.7680 3.0283 3.0506 3.3077 3.4510 -0.0000000 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 25 26 27 28 29 30 31 32 33 34 S S O N C C N C H N H C H C C H C H C H H H C C H H H C H H H C H H H 0.735125 0.088864 -0.509737 -0.504151 0.187385 0.065551 -0.383442 -0.161942 0.174465 -0.254212 0.272073 -0.210911 0.161945 0.136150 -0.201103 0.163428 -0.204952 0.175582 -0.394230 0.142940 0.148327 0.149203 0.194604 -0.399117 0.133537 0.138858 0.139295 -0.398163 0.140163 0.138725 0.132830 -0.436416 0.147810 0.143637 0.147879 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 25 26 27 28 29 30 31 32 33 34 S S O N C C N C H N H C H C C H C H C H H H C C H H H C H H H C H H H 0.764968 0.517205 -0.321383 -0.542751 -0.594804 -0.285043 -0.143685 -0.118169 0.158643 0.180261 0.211957 -0.108860 0.158593 -0.149561 -0.103409 0.159873 -0.119238 0.160787 -0.248328 0.132774 0.136764 0.138122 -0.371051 -0.259978 0.128302 0.132749 0.124681 -0.260016 0.124690 0.132565 0.128037 -0.260002 0.130026 0.135244 0.130040 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 25 26 27 28 29 30 31 32 33 34 S S O N C C N C H N H C H C C H C H C H H H C C H H H C H H H C H H H 15.2649 15.9111 8.5097 7.5042 5.8126 5.9344 7.3834 6.1619 0.8255 7.2542 0.7279 6.2109 0.8381 5.8639 6.2011 0.8366 6.2050 0.8244 6.3942 0.8571 0.8517 0.8508 5.8054 6.3991 0.8665 0.8611 0.8607 6.3982 0.8598 0.8613 0.8672 6.4364 0.8522 0.8564 0.8521 16.0000 16.0000 8.0000 7.0000 6.0000 6.0000 7.0000 6.0000 1.0000 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 0.7351 0.0889 -0.5097 -0.5042 0.1874 0.0656 -0.3834 -0.1619 0.1745 -0.2542 0.2721 -0.2109 0.1619 0.1361 -0.2011 0.1634 -0.2050 0.1756 -0.3942 0.1429 0.1483 0.1492 0.1946 -0.3991 0.1335 0.1389 0.1393 -0.3982 0.1402 0.1387 0.1328 -0.4364 0.1478 0.1436 0.1479 5.7403 2.5321 1.9690 2.6236 4.2261 3.6003 2.7986 3.9133 0.9859 3.1696 0.9281 3.9010 0.9670 3.6413 3.8355 0.9655 3.9369 0.9694 3.8429 0.9690 0.9585 0.9570 3.7415 3.7663 0.9766 0.9703 0.9885 3.7670 0.9855 0.9703 0.9770 3.7831 0.9685 0.9736 0.9685 5.7403 2.5321 1.9690 2.6236 4.2261 3.6003 2.7986 3.9133 0.9859 3.1696 0.9281 3.9010 0.9670 3.6413 3.8355 0.9655 3.9369 0.9694 3.8429 0.9690 0.9585 0.9570 3.7415 3.7663 0.9766 0.9703 0.9885 3.7670 0.9855 0.9703 0.9770 3.7831 0.9685 0.9736 0.9685 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8830 1.4953 0.9363 1.1738 1.0443 1.2615 1.4765 1.3672 1.3564 1.3091 0.9524 1.4174 0.8963 0.8345 0.9716 1.3792 1.3064 0.9216 0.9808 1.4386 0.9666 0.9916 0.9691 0.9576 0.9595 0.9596 0.9410 0.9728 0.9705 0.9685 0.9692 0.9707 0.9724 0.9728 0.9734 0.9732 0 2 0 3 0 5 0 6 1 3 1 4 4 6 4 9 5 7 5 16 7 8 7 11 9 10 9 22 11 12 11 13 13 14 13 18 14 15 14 16 16 17 18 19 18 20 18 21 22 23 22 27 22 31 23 24 23 25 23 26 27 28 27 29 27 30 31 32 31 33 31 34 -1503.293584557136 17.627355756 -15.542439449 2.084916307 9.834931521 -7.392244112 2.442687409 13.755374608 -13.012530658 0.742843950 SCF 3.296272883 8.378459822 298.15 1.00 283.41 -1503.29358456 0.28266751 0.01587127 0.00141627 0.00141627 -1502.99221323 0.01870381 0.28266751 0.30137133 -1502.99221323 0.00094421 -1502.99126902 0.00000000 0.02813966 0.01613118 0.02034660 0.06461744 -1502.99126902 -0.06461744 -1503.05588646 0.23769809