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:4.5624,3.3508,-13.4197;5.586,4.0046,-15.7893;4.3357,1.9631,-13.039;4.1765,3.852,-14.8572;6.6924,4.0068,-14.403;3.6458,4.3423,-12.2816;6.1367,3.7442,-13.2353;3.0816,3.7504,-11.1554;3.1868,2.6858,-10.9925;7.9902,4.2364,-14.5922;8.272,4.4728,-15.5339;2.3831,4.5449,-10.2517;1.9419,4.087,-9.373;2.2398,5.9195,-10.4572;2.8185,6.489,-11.6006;2.7169,7.5544,-11.7777;3.5182,5.7131,-12.5117;3.9583,6.1593,-13.395;1.4745,6.7734,-9.4835;1.1938,6.2046,-8.5963;2.0689,7.6368,-9.1734;.5615,7.1596,-9.947;9.0885,4.132,-13.5874;9.1497,2.7087,-13.0209;9.3066,1.9847,-13.8239;9.9856,2.6382,-12.3211;8.2317,2.4557,-12.4897;8.8822,5.1643,-12.4726;7.9617,4.9704,-11.9213;9.7221,5.1107,-11.776;8.8403,6.1732,-12.8896;10.3751,4.4449,-14.3555;10.338,5.4512,-14.7812;11.2254,4.3895,-13.6744;10.5308,3.7243,-15.1629; Method DFT(GTOs) Exchange TPSS Correlation TPSS LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.100000 ScalDFX 0.900000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 5.200000 RI-approximation to the Coulomb term is turned on functions 1073 RIJ-COSX (HFX calculated with COS-X)) on IntName 31_FREQ_TPSSh_DEF2-TZVP_DMSO HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 672 ENuc 1645.0232838594 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:4.5624,3.3508,-13.4197;5.586,4.0046,-15.7893;4.3357,1.9631,-13.039;4.1765,3.852,-14.8572;6.6924,4.0068,-14.403;3.6458,4.3423,-12.2816;6.1367,3.7442,-13.2353;3.0816,3.7504,-11.1554;3.1868,2.6858,-10.9925;7.9902,4.2364,-14.5922;8.272,4.4728,-15.5339;2.3831,4.5449,-10.2517;1.9419,4.087,-9.373;2.2398,5.9195,-10.4572;2.8185,6.489,-11.6006;2.7169,7.5544,-11.7777;3.5182,5.7131,-12.5117;3.9583,6.1593,-13.395;1.4745,6.7734,-9.4835;1.1938,6.2046,-8.5963;2.0689,7.6368,-9.1734;.5615,7.1596,-9.947;9.0885,4.132,-13.5874;9.1497,2.7087,-13.0209;9.3066,1.9847,-13.8239;9.9856,2.6382,-12.3211;8.2317,2.4557,-12.4897;8.8822,5.1643,-12.4726;7.9617,4.9704,-11.9213;9.7221,5.1107,-11.776;8.8403,6.1732,-12.8896;10.3751,4.4449,-14.3555;10.338,5.4512,-14.7812;11.2254,4.3895,-13.6744;10.5308,3.7243,-15.1629; 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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:4.5624,3.3508,-13.4197;5.586,4.0046,-15.7893;4.3357,1.9631,-13.039;4.1765,3.852,-14.8572;6.6924,4.0068,-14.403;3.6458,4.3423,-12.2816;6.1367,3.7442,-13.2353;3.0816,3.7504,-11.1554;3.1868,2.6858,-10.9925;7.9902,4.2364,-14.5922;8.272,4.4728,-15.5339;2.3831,4.5449,-10.2517;1.9419,4.087,-9.373;2.2398,5.9195,-10.4572;2.8185,6.489,-11.6006;2.7169,7.5544,-11.7777;3.5182,5.7131,-12.5117;3.9583,6.1593,-13.395;1.4745,6.7734,-9.4835;1.1938,6.2046,-8.5963;2.0689,7.6368,-9.1734;.5615,7.1596,-9.947;9.0885,4.132,-13.5874;9.1497,2.7087,-13.0209;9.3066,1.9847,-13.8239;9.9856,2.6382,-12.3211;8.2317,2.4557,-12.4897;8.8822,5.1643,-12.4726;7.9617,4.9704,-11.9213;9.7221,5.1107,-11.776;8.8403,6.1732,-12.8896;10.3751,4.4449,-14.3555;10.338,5.4512,-14.7812;11.2254,4.3895,-13.6744;10.5308,3.7243,-15.1629; 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 3051 Cavity Volume 2184.3627 Cavity Surface-area 1144.1418 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1503.71384994500204 1645.02328385939359 -3148.70956584401165 -5330.12134222338682 2181.41177637937517 -0.02756993082235 -3002.56424208327689 1498.85039213827486 2.00324479203010 74.999995144959 74.999995144959 149.999990289918 -132.752373635315 -5.233571756125 -137.985945391440 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 -2419.1124 -2415.2815 -518.3305 -388.8788 -388.0209 -387.8201 -278.4207 -276.7213 -276.2072 -275.8644 -275.7638 -275.7563 -275.4791 -275.4701 -275.0843 -274.9698 -274.8267 -274.8238 -218.2281 -215.0464 -162.4749 -162.3942 -162.3764 -159.3175 -159.1703 -159.0083 -28.9386 -26.4896 -25.1293 -23.3579 -23.2649 -21.6420 -21.1227 -20.2124 -19.9348 -18.4748 -18.4467 -18.2944 -16.9984 -16.5269 -16.4491 -15.6370 -14.7778 -14.1667 -13.8403 -12.8933 -12.5727 -12.3837 -12.1213 -11.9514 -11.7375 -11.4110 -11.3543 -11.1465 -11.0244 -10.8163 -10.2377 -10.1658 -10.0711 -9.9919 -9.8689 -9.6095 -9.4718 -9.2257 -9.1137 -8.9960 -8.8067 -8.6447 -8.2608 -8.0970 -7.6177 -7.1929 -7.0718 -6.6871 -5.5176 -1.7396 -1.0008 -0.6556 -0.4907 0.9082 1.2169 1.4453 1.7245 1.7475 2.0214 2.2172 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 0.703754 0.024759 -0.506535 -0.471972 0.217302 0.101235 -0.385653 -0.145246 0.152945 -0.255778 0.281440 -0.204416 0.140265 0.175396 -0.198337 0.139119 -0.200389 0.151316 -0.384882 0.145030 0.144782 0.144441 0.153506 -0.370648 0.127279 0.133710 0.137946 -0.369532 0.138735 0.133236 0.126630 -0.401637 0.141700 0.138670 0.141827 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 0.750797 0.499557 -0.313901 -0.528058 -0.601152 -0.282927 -0.140754 -0.116126 0.155892 0.177862 0.211526 -0.103848 0.156096 -0.147437 -0.098706 0.157087 -0.117182 0.157756 -0.243365 0.130954 0.135348 0.136782 -0.362398 -0.254066 0.126178 0.130893 0.123165 -0.254155 0.122904 0.130598 0.125842 -0.254590 0.127979 0.133520 0.127928 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 15.2962 15.9752 8.5065 7.4720 5.7827 5.8988 7.3857 6.1452 0.8471 7.2558 0.7186 6.2044 0.8597 5.8246 6.1983 0.8609 6.2004 0.8487 6.3849 0.8550 0.8552 0.8556 5.8465 6.3706 0.8727 0.8663 0.8621 6.3695 0.8613 0.8668 0.8734 6.4016 0.8583 0.8613 0.8582 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 0.7038 0.0248 -0.5065 -0.4720 0.2173 0.1012 -0.3857 -0.1452 0.1529 -0.2558 0.2814 -0.2044 0.1403 0.1754 -0.1983 0.1391 -0.2004 0.1513 -0.3849 0.1450 0.1448 0.1444 0.1535 -0.3706 0.1273 0.1337 0.1379 -0.3695 0.1387 0.1332 0.1266 -0.4016 0.1417 0.1387 0.1418 5.6714 2.5237 1.9696 2.6491 4.1673 3.6324 2.8421 3.9191 0.9846 3.2355 0.9251 3.9259 0.9671 3.6956 3.8566 0.9655 3.9631 0.9733 3.8683 0.9709 0.9653 0.9642 3.9047 3.8448 0.9811 0.9743 0.9921 3.8411 0.9898 0.9744 0.9814 3.8569 0.9738 0.9772 0.9738 5.6714 2.5237 1.9696 2.6491 4.1673 3.6324 2.8421 3.9191 0.9846 3.2355 0.9251 3.9259 0.9671 3.6956 3.8566 0.9655 3.9631 0.9733 3.8683 0.9709 0.9653 0.9642 3.9047 3.8448 0.9811 0.9743 0.9921 3.8411 0.9898 0.9744 0.9814 3.8569 0.9738 0.9772 0.9738 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 0.1127 1.8119 1.4660 0.9204 1.1711 1.0450 1.1823 1.4392 1.3656 1.3405 1.3106 0.9664 1.3989 0.8806 0.8631 0.9838 1.3684 1.2961 0.9563 1.0006 1.4004 0.9825 0.9770 0.9605 0.9528 0.9926 0.9909 0.9628 0.9642 0.9591 0.9588 0.9597 0.9593 0.9642 0.9654 0.9633 0.9652 0 1 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 -1503.713849945002 17.550273883 -15.560573959 1.989699925 9.468867599 -7.180639600 2.288228000 13.543417037 -12.735882682 0.807534355 SCF 3.137993770 7.976146290 298.15 1.00 283.41 -1503.71384995 0.27797789 0.01645686 0.00141627 0.00141627 -1503.41658265 0.01928940 0.27797789 0.29726729 -1503.41658265 0.00094421 -1503.41563844 0.00000000 0.02924771 0.01614577 0.02034660 0.06574007 -1503.41563844 -0.06574007 -1503.48137852 0.23247143