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:4.5632,3.3439,-13.4022;5.5868,3.985,-15.7862;4.3505,1.9446,-13.0114;4.1702,3.8457,-14.8522;6.7003,4.0099,-14.3939;3.6326,4.3415,-12.2652;6.1447,3.7585,-13.2168;3.0429,3.7455,-11.1481;3.1373,2.6714,-10.9893;8.0027,4.2435,-14.5941;8.2786,4.4782,-15.5448;2.3341,4.5431,-10.2479;1.8716,4.0803,-9.3734;2.2044,5.9258,-10.4462;2.8097,6.4981,-11.5808;2.7202,7.573,-11.7534;3.5203,5.7195,-12.4891;3.9821,6.1713,-13.3678;1.4315,6.7805,-9.4809;1.1255,6.2091,-8.5953;2.0295,7.6438,-9.153;.5248,7.184,-9.9587;9.1118,4.1315,-13.6023;9.1726,2.7051,-13.0365;9.3186,1.975,-13.8454;10.0196,2.6265,-12.3404;8.2537,2.4523,-12.4921;8.9233,5.164,-12.4807;8.002,4.9745,-11.9156;9.7742,5.1061,-11.7871;8.8821,6.1813,-12.8958;10.3952,4.4393,-14.3824;10.3613,5.4527,-14.8097;11.2582,4.379,-13.7068;10.5431,3.7152,-15.1975; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off NL short-range parameter 6.400000 RI-approximation to the Coulomb term is turned on functions 1073 IntName 31_FREQ_PBE_DEF2-TZVP_DMSO HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 672 ENuc 1637.1879374250 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:4.5632,3.3439,-13.4022;5.5868,3.985,-15.7862;4.3505,1.9446,-13.0114;4.1702,3.8457,-14.8522;6.7003,4.0099,-14.3939;3.6326,4.3415,-12.2652;6.1447,3.7585,-13.2168;3.0429,3.7455,-11.1481;3.1373,2.6714,-10.9893;8.0027,4.2435,-14.5941;8.2786,4.4782,-15.5448;2.3341,4.5431,-10.2479;1.8716,4.0803,-9.3734;2.2044,5.9258,-10.4462;2.8097,6.4981,-11.5808;2.7202,7.573,-11.7534;3.5203,5.7195,-12.4891;3.9821,6.1713,-13.3678;1.4315,6.7805,-9.4809;1.1255,6.2091,-8.5953;2.0295,7.6438,-9.153;.5248,7.184,-9.9587;9.1118,4.1315,-13.6023;9.1726,2.7051,-13.0365;9.3186,1.9751,-13.8454;10.0196,2.6265,-12.3404;8.2537,2.4523,-12.4921;8.9234,5.164,-12.4807;8.002,4.9745,-11.9156;9.7742,5.1061,-11.7871;8.8821,6.1813,-12.8958;10.3952,4.4393,-14.3824;10.3613,5.4527,-14.8097;11.2582,4.379,-13.7068;10.5431,3.7152,-15.1975; 0 1 PBE DEF2-TZVP CPCM(DMSO) def2/j verytightscf rijcosx DefGrid3 FREQ maxcore 4000 0.00 0.00 0.00 0.00 0.00 0.00 22.88 23.88 28.09 31.31 69.42 76.24 100.40 135.58 175.79 201.02 211.64 234.62 251.12 259.79 264.82 286.85 294.96 309.79 331.74 366.19 378.53 397.15 398.97 407.78 440.41 463.50 467.94 493.82 537.07 566.53 593.48 622.45 664.58 685.95 699.31 714.25 747.41 796.54 801.22 815.68 883.15 901.54 907.12 910.71 919.54 932.52 940.41 940.99 974.21 1002.29 1012.86 1017.63 1027.31 1069.79 1097.59 1158.67 1163.31 1174.01 1188.15 1203.05 1203.64 1233.50 1279.40 1332.98 1336.33 1336.97 1348.29 1358.00 1383.40 1410.31 1412.33 1420.65 1421.42 1425.60 1426.62 1433.63 1446.02 1471.59 1479.81 1537.61 1564.80 1584.25 2968.79 2970.05 2974.19 2978.88 3026.61 3039.85 3048.21 3050.07 3061.87 3063.01 3063.17 3065.72 3105.09 3107.31 3129.96 3140.15 3502.12 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 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:4.5632,3.3439,-13.4022;5.5868,3.985,-15.7862;4.3505,1.9446,-13.0114;4.1702,3.8457,-14.8522;6.7003,4.0099,-14.3939;3.6326,4.3415,-12.2652;6.1447,3.7585,-13.2168;3.0429,3.7455,-11.1481;3.1373,2.6714,-10.9893;8.0027,4.2435,-14.5941;8.2786,4.4782,-15.5448;2.3341,4.5431,-10.2479;1.8716,4.0803,-9.3734;2.2044,5.9258,-10.4462;2.8097,6.4981,-11.5808;2.7202,7.573,-11.7534;3.5203,5.7195,-12.4891;3.9821,6.1713,-13.3678;1.4315,6.7805,-9.4809;1.1255,6.2091,-8.5953;2.0295,7.6438,-9.153;.5248,7.184,-9.9587;9.1118,4.1315,-13.6023;9.1726,2.7051,-13.0365;9.3186,1.975,-13.8454;10.0196,2.6265,-12.3404;8.2537,2.4523,-12.4921;8.9233,5.164,-12.4807;8.002,4.9745,-11.9156;9.7742,5.1061,-11.7871;8.8821,6.1813,-12.8958;10.3952,4.4393,-14.3824;10.3613,5.4527,-14.8097;11.2582,4.379,-13.7068;10.5431,3.7152,-15.1975; 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 3060 Cavity Volume 2198.1783 Cavity Surface-area 1151.0791 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1502.42868718216505 1637.18793742503522 -3139.58953129229758 -5314.64562670744908 2175.05609541515150 -0.02709331490291 -3000.16352561096210 1497.73483842879705 2.00313396512716 74.999999661402 74.999999661402 149.999999322803 -145.928259984552 -5.209702853325 -151.137962837877 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 -2400.6728 -2397.0329 -510.1453 -381.7284 -380.8834 -380.7230 -272.0799 -270.5741 -270.0995 -269.7400 -269.5799 -269.5681 -269.3206 -269.3115 -268.8568 -268.7371 -268.5957 -268.5916 -212.8623 -209.8438 -159.0375 -158.9559 -158.9367 -156.0572 -155.9043 -155.7338 -27.1546 -24.7866 -23.5299 -21.8271 -21.7364 -20.2366 -19.7042 -18.8003 -18.6419 -17.1831 -17.1022 -16.9223 -15.8930 -15.4618 -15.2878 -14.5750 -13.7705 -13.2513 -12.9392 -12.0295 -11.7420 -11.4832 -11.2831 -11.0740 -10.8621 -10.5672 -10.4947 -10.3489 -10.2180 -10.0385 -9.4413 -9.3362 -9.2413 -9.1880 -9.1704 -8.7981 -8.7510 -8.5282 -8.3705 -8.2883 -8.1385 -7.9703 -7.5900 -7.4236 -6.9967 -6.6997 -6.6646 -6.2067 -4.9968 -2.2415 -1.5643 -1.2530 -1.0388 0.2726 0.5429 0.7871 1.0475 1.0992 1.2620 1.5548 -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 0.589776 0.016953 -0.448804 -0.422482 0.151117 0.143087 -0.320062 -0.159048 0.147681 -0.189832 0.264059 -0.206695 0.139191 0.189529 -0.199893 0.137970 -0.215781 0.147717 -0.396900 0.145405 0.146749 0.147513 0.164083 -0.385137 0.127492 0.133823 0.133677 -0.384038 0.134497 0.132982 0.126856 -0.414453 0.142117 0.138568 0.142283 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 0.736933 0.494860 -0.301859 -0.514572 -0.610422 -0.282748 -0.131921 -0.122570 0.158627 0.183651 0.212642 -0.106025 0.159675 -0.151906 -0.100844 0.160803 -0.123271 0.160776 -0.256782 0.136332 0.141514 0.143250 -0.373507 -0.267491 0.130880 0.135735 0.127269 -0.267640 0.126970 0.135331 0.130465 -0.267793 0.132660 0.138380 0.132598 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 15.4102 15.9830 8.4488 7.4225 5.8489 5.8569 7.3201 6.1590 0.8523 7.1898 0.7359 6.2067 0.8608 5.8105 6.1999 0.8620 6.2158 0.8523 6.3969 0.8546 0.8533 0.8525 5.8359 6.3851 0.8725 0.8662 0.8663 6.3840 0.8655 0.8670 0.8731 6.4145 0.8579 0.8614 0.8577 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 0.5898 0.0170 -0.4488 -0.4225 0.1511 0.1431 -0.3201 -0.1590 0.1477 -0.1898 0.2641 -0.2067 0.1392 0.1895 -0.1999 0.1380 -0.2158 0.1477 -0.3969 0.1454 0.1467 0.1475 0.1641 -0.3851 0.1275 0.1338 0.1337 -0.3840 0.1345 0.1330 0.1269 -0.4145 0.1421 0.1386 0.1423 5.6939 2.6138 2.0409 2.7005 4.2344 3.5818 2.8851 3.9234 0.9893 3.2617 0.9368 3.9307 0.9667 3.6680 3.8612 0.9656 3.9638 0.9760 3.8568 0.9719 0.9643 0.9624 3.8947 3.8172 0.9821 0.9752 0.9977 3.8128 0.9959 0.9754 0.9824 3.8382 0.9741 0.9780 0.9740 5.6939 2.6138 2.0409 2.7005 4.2344 3.5818 2.8851 3.9234 0.9893 3.2617 0.9368 3.9307 0.9667 3.6680 3.8612 0.9656 3.9638 0.9760 3.8568 0.9719 0.9643 0.9624 3.8947 3.8172 0.9821 0.9752 0.9977 3.8128 0.9959 0.9754 0.9824 3.8382 0.9741 0.9780 0.9740 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 0.1193 1.8629 1.4599 0.8959 1.1497 1.0768 1.2067 1.4709 1.3522 1.3269 1.2993 0.9576 1.4041 0.8830 0.8924 0.9715 1.3529 1.2858 0.9450 0.9883 1.4018 0.9733 0.9761 0.9543 0.9448 0.9734 0.9716 0.9521 0.9605 0.9574 0.9575 0.9584 0.9574 0.9605 0.9616 0.9628 0.9613 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 -1502.428687182165 17.605947142 -15.696857771 1.909089372 9.525583617 -7.256713211 2.268870406 13.360410907 -12.585176633 0.775234274 SCF 3.064862693 7.790261864 298.15 1.00 283.41 -1502.42868718 0.27095550 0.01679505 0.00141627 0.00141627 -1502.13810409 0.01962759 0.27095550 0.29058309 -1502.13810409 0.00094421 -1502.13715989 0.00000000 0.02985592 0.01615813 0.02034660 0.06636064 -1502.13715989 -0.06636064 -1502.20352053 0.22516665