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 S S C N O C H H N C H H N O C H H C H H C C H C H C C H C H C H H H 1 1 2 3 4 2 5 5 3 2 5 5 3 4 2 5 5 2 5 5 2 2 5 2 5 2 2 5 2 5 2 5 5 5 282.27729999999985 AuxInfo=1/0/N:31,24,27,22,29,6,18,10,15,26,21,3,9,4,13,5,14,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:34nSSC3N2O1CHHN2CHHNOCHHCHHC3C3HC3HC3C3HC3HCHHH/rB:;s2;s1s2;s1;;s6;s6;s1s3;s6;s10;s10;s3s6;s10;s14;s15;s15;s13s15;s18;s18;s1;s21;s22;s22;s24;s24;s26;s27;s21s27;s29;s26;s31;s31;s31;/rC:5.6032,5.2054,3.4817;4.7643,3.8,5.556;6.4645,3.6699,5.146;4.3118,4.6168,4.1634;5.879,6.6313,3.5812;6.8771,2.3052,7.125;5.7998,2.1053,7.0733;7.0678,2.9601,7.9895;6.8396,4.3284,4.0576;7.6094,.9811,7.2914;7.3739,.5595,8.2759;7.2751,.2715,6.5142;7.3113,2.9627,5.9057;9.0142,1.143,7.2333;9.3824,1.6829,5.9753;9.0923,.9901,5.1659;10.4746,1.7821,5.9768;8.756,3.0466,5.7379;9.1604,3.7785,6.4553;8.983,3.3903,4.726;5.4699,4.8296,1.7576;5.7751,5.8038,.8081;6.0819,6.7979,1.1235;5.6799,5.4908,-.5457;5.9184,6.257,-1.2834;5.2845,4.2182,-.9743;4.9858,3.2557,.0039;4.6762,2.2558,-.301;5.0741,3.5498,1.3576;4.8345,2.791,2.0995;5.169,3.8876,-2.4321;4.1186,3.721,-2.7082;5.7094,2.9627,-2.6702;5.5611,4.6926,-3.0612; Method DFT(GTOs) Exchange OPTX Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off RI-approximation to the Coulomb term is turned on functions 1100 IntName 33_FREQ_OPBE_DEF2-TZVP_DMSO HFTyp RHF Charge 0 Mult 1 NEL 156 Dim 691 ENuc 1754.0234724775 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 6 7 8 6 1 1 7 6 1 1 7 8 6 1 1 6 1 1 6 6 1 6 1 6 6 1 6 1 6 1 1 1 282.27729999999985 AuxInfo=1/0/N:31,24,27,22,29,6,18,10,15,26,21,3,9,4,13,5,14,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:34nSSC3N2O1CHHN2CHHNOCHHCHHC3C3HC3HC3C3HC3HCHHH/rB:;s2;s1s2;s1;;s6;s6;s1s3;s6;s10;s10;s3s6;s10;s14;s15;s15;s13s15;s18;s18;s1;s21;s22;s22;s24;s24;s26;s27;s21s27;s29;s26;s31;s31;s31;/rC:5.6032,5.2054,3.4817;4.7643,3.8,5.556;6.4645,3.6699,5.146;4.3118,4.6168,4.1634;5.879,6.6313,3.5812;6.8771,2.3052,7.125;5.7998,2.1053,7.0733;7.0678,2.9601,7.9895;6.8396,4.3284,4.0576;7.6094,.9811,7.2914;7.3739,.5595,8.2759;7.2751,.2714,6.5142;7.3113,2.9627,5.9057;9.0141,1.143,7.2333;9.3824,1.6829,5.9753;9.0923,.9901,5.1659;10.4745,1.7821,5.9768;8.756,3.0466,5.7379;9.1604,3.7785,6.4553;8.983,3.3903,4.726;5.4699,4.8296,1.7576;5.7751,5.8038,.8081;6.0819,6.7979,1.1235;5.6799,5.4908,-.5457;5.9184,6.257,-1.2834;5.2845,4.2182,-.9743;4.9858,3.2557,.0039;4.6762,2.2558,-.301;5.0741,3.5498,1.3576;4.8345,2.791,2.0995;5.169,3.8876,-2.4321;4.1186,3.721,-2.7082;5.7094,2.9627,-2.6702;5.5611,4.6926,-3.0612; 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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 C N O H 2.1600 2.0400 1.8600 1.8240 1.3200 Element-dependent radii Solvent: DIMETHYLSULFOXIDE Calculating surface done! ( 0.0s) Cavity surface points 3025 Cavity Volume 2165.5410 Cavity Surface-area 1121.4633 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1577.27072401516989 1754.02347247746093 -3331.26790480570662 -5650.60430212458050 2319.33639731887388 -0.02629168692434 -3150.32725366422892 1573.05652964905880 2.00267898469424 78.000011179673 78.000011179673 156.000022359345 -154.616568360896 -5.480044615009 -160.096612975904 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 86 87 88 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 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S S C N O C H H N C H H N O C H H C H H C C H C H C C H C H C H H H 15.4736 16.0373 6.0143 7.3768 8.4217 6.0934 0.8788 0.9169 7.2835 6.0562 0.8779 0.9354 6.8331 8.2343 6.0546 0.9368 0.8784 6.0840 0.9236 0.8715 5.7409 6.1632 0.8807 6.2313 0.8921 5.6769 6.2343 0.8976 6.2361 0.8850 6.3935 0.8669 0.8650 0.8544 16.0000 16.0000 6.0000 7.0000 8.0000 6.0000 1.0000 1.0000 7.0000 6.0000 1.0000 1.0000 7.0000 8.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 0.5264 -0.0373 -0.0143 -0.3768 -0.4217 -0.0934 0.1212 0.0831 -0.2835 -0.0562 0.1221 0.0646 0.1669 -0.2343 -0.0546 0.0632 0.1216 -0.0840 0.0764 0.1285 0.2591 -0.1632 0.1193 -0.2313 0.1079 0.3231 -0.2343 0.1024 -0.2361 0.1150 -0.3935 0.1331 0.1350 0.1456 5.8568 2.6878 4.4036 2.7548 2.1175 4.1756 0.9930 0.9925 2.9915 4.2928 0.9607 0.9898 3.3964 2.1792 4.3102 0.9889 0.9600 4.0963 0.9944 0.9989 3.6530 3.9135 0.9869 3.9352 0.9646 3.7435 3.8584 0.9652 3.9620 0.9702 3.9003 0.9798 0.9803 0.9774 5.8568 2.6878 4.4036 2.7548 2.1175 4.1756 0.9930 0.9925 2.9915 4.2928 0.9607 0.9898 3.3964 2.1792 4.3102 0.9889 0.9600 4.0963 0.9944 0.9989 3.6530 3.9135 0.9869 3.9352 0.9646 3.7435 3.8584 0.9652 3.9620 0.9702 3.9003 0.9798 0.9803 0.9774 -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 0.1290 1.4820 1.9372 1.2137 0.8630 1.2176 1.0929 1.5391 1.2890 0.8855 0.8926 1.1640 1.0031 0.9211 0.9122 1.0824 0.1207 0.9746 1.0758 0.9122 0.9212 1.1682 0.8897 0.9017 1.3450 1.3178 0.9849 1.3534 1.0021 1.3433 1.2664 1.0002 1.0211 1.3378 1.0103 0.9432 0.9483 0.9652 0 1 0 3 0 4 0 8 0 20 1 2 1 3 2 8 2 12 5 6 5 7 5 9 5 12 9 10 9 11 9 13 9 14 12 17 13 14 14 15 14 16 14 17 17 18 17 19 20 21 20 28 21 22 21 23 23 24 23 25 25 26 25 30 26 27 26 28 28 29 30 31 30 32 30 33 -1577.270724015170 8.300313060 -7.230902601 1.069410460 -11.404379455 9.010841085 -2.393538370 -8.598426323 7.905850015 -0.692576308 SCF 2.711517398 6.892129500 298.15 1.00 297.39 -1577.27072402 0.26107771 0.01534288 0.00141627 0.00141627 -1576.99147089 0.01817542 0.26107771 0.27925312 -1576.99147089 0.00094421 -1576.99052668 0.00000000 0.02803082 0.01630704 0.02041480 0.06475266 -1576.99052668 -0.06475266 -1577.05527934 0.21544467