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 C N O C H H N O 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 4 2 5 5 3 4 2 5 5 2 5 5 2 2 5 2 5 2 2 5 2 5 2 5 5 5 298.2766999999999 AuxInfo=1/0/N:32,25,28,23,30,6,19,11,16,27,22,3,9,4,14,10,5,15,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1,19.3/rA:35nSS3C3N2O1CHHN2O1CHHNOCHHCHHC3C3HC3HC3C3HC3HCHHH/rB:;s2;s1s2;s1;;s6;s6;s1s3;s2;s6;s11;s11;s3s6;s11;s15;s16;s16;s14s16;s19;s19;s1;s22;s23;s23;s25;s25;s27;s28;s22s28;s30;s27;s32;s32;s32;/rC:3.1696,8.288,18.4414;3.9644,5.7268,18.7374;5.1724,7.1433,19.1742;2.7434,6.7814,18.5233;2.361,9.1812,19.2158;6.8603,5.5081,19.8854;7.5778,5.2263,19.1079;6.035,4.7975,19.8719;4.7266,8.33,18.8968;4.5339,5.2607,17.4554;7.5276,5.4955,21.2418;6.7783,5.6891,22.0234;7.9726,4.5164,21.4227;6.3786,6.8574,19.5966;8.557,6.4532,21.3135;8.0436,7.7514,21.1213;8.8741,8.4525,21.2126;7.3044,7.982,21.9022;7.4069,7.8891,19.7589;6.9509,8.869,19.6336;8.1574,7.7419,18.9752;3.1593,8.8542,16.7763;2.6508,10.1074,16.4817;2.251,10.7337,17.2693;2.662,10.5429,15.1681;2.2654,11.5234,14.9274;3.1736,9.7455,14.1517;3.6829,8.489,14.4803;4.0856,7.8587,13.6941;3.6777,8.0357,15.782;4.0673,7.0519,16.031;3.1646,10.2039,12.7322;4.1252,10.0101,12.2509;2.9431,11.2686,12.6565;2.407,9.6621,12.1594; Method DFT(GTOs) Exchange M06 Correlation M06 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.270000 ScalDFX 0.730000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 RI-approximation to the Coulomb term is turned on functions 1149 RIJ-COSX (HFX calculated with COS-X)) on IntName 43_FREQ_M06_DEF2-TZVP_DMSO HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 722 ENuc 1956.0492111410 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 8 6 1 1 7 8 6 1 1 6 1 1 6 6 1 6 1 6 6 1 6 1 6 1 1 1 298.2766999999999 AuxInfo=1/0/N:32,25,28,23,30,6,19,11,16,27,22,3,9,4,14,10,5,15,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1,19.3/rA:35nSS3C3N2O1CHHN2O1CHHNOCHHCHHC3C3HC3HC3C3HC3HCHHH/rB:;s2;s1s2;s1;;s6;s6;s1s3;s2;s6;s11;s11;s3s6;s11;s15;s16;s16;s14s16;s19;s19;s1;s22;s23;s23;s25;s25;s27;s28;s22s28;s30;s27;s32;s32;s32;/rC:3.1696,8.288,18.4414;3.9644,5.7268,18.7374;5.1724,7.1433,19.1742;2.7434,6.7814,18.5233;2.361,9.1812,19.2158;6.8603,5.5081,19.8854;7.5778,5.2263,19.1079;6.035,4.7975,19.8719;4.7266,8.33,18.8968;4.5339,5.2607,17.4554;7.5276,5.4955,21.2418;6.7783,5.6891,22.0234;7.9726,4.5164,21.4227;6.3786,6.8574,19.5966;8.557,6.4532,21.3135;8.0436,7.7514,21.1213;8.8741,8.4525,21.2126;7.3044,7.982,21.9022;7.4069,7.8891,19.7589;6.9509,8.869,19.6336;8.1574,7.7419,18.9752;3.1593,8.8542,16.7763;2.6508,10.1074,16.4817;2.251,10.7337,17.2693;2.662,10.5429,15.1681;2.2654,11.5234,14.9274;3.1736,9.7455,14.1517;3.6829,8.489,14.4803;4.0856,7.8587,13.6941;3.6777,8.0357,15.782;4.0673,7.0519,16.031;3.1646,10.2039,12.7322;4.1252,10.0101,12.2509;2.9431,11.2686,12.6565;2.407,9.6621,12.1594; 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AuxInfo=1/0/N:32,25,28,23,30,6,19,11,16,27,22,3,9,4,14,10,5,15,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1,19.3/rA:35nSS3C3N2O1CHHN2O1CHHNOCHHCHHC3C3HC3HC3C3HC3HCHHH/rB:;s2;s1s2;s1;;s6;s6;s1s3;s2;s6;s11;s11;s3s6;s11;s15;s16;s16;s14s16;s19;s19;s1;s22;s23;s23;s25;s25;s27;s28;s22s28;s30;s27;s32;s32;s32;/rC:3.1696,8.288,18.4414;3.9644,5.7268,18.7374;5.1724,7.1433,19.1742;2.7434,6.7814,18.5233;2.361,9.1812,19.2158;6.8603,5.5081,19.8854;7.5778,5.2263,19.1079;6.035,4.7975,19.8719;4.7266,8.33,18.8968;4.5339,5.2607,17.4554;7.5276,5.4955,21.2418;6.7783,5.6891,22.0234;7.9726,4.5164,21.4227;6.3786,6.8574,19.5966;8.557,6.4532,21.3135;8.0436,7.7514,21.1213;8.8741,8.4525,21.2126;7.3044,7.982,21.9022;7.4069,7.8891,19.7589;6.9509,8.869,19.6336;8.1574,7.7419,18.9752;3.1593,8.8542,16.7763;2.6508,10.1074,16.4817;2.251,10.7337,17.2693;2.662,10.5429,15.1681;2.2654,11.5234,14.9274;3.1736,9.7455,14.1517;3.6829,8.489,14.4803;4.0856,7.8587,13.6941;3.6777,8.0357,15.782;4.0673,7.0519,16.031;3.1646,10.2039,12.7322;4.1252,10.0101,12.2509;2.9431,11.2686,12.6565;2.407,9.6621,12.1594; 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 3065 Cavity Volume 2218.7031 Cavity Surface-area 1133.5246 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1652.31332333400792 1956.04921114097215 -3608.33288217004929 -6155.15517143226771 2546.82228926221842 -0.02965758822801 -3299.25809172714617 1646.94476839313802 2.00325970551284 81.999994741958 81.999994741958 163.999989483916 -124.690637648746 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 89 90 91 92 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 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0.0362 1.0202 1.2326 1.3855 1.5784 1.6812 1.7605 1.9519 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 C N O C H H N O 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 0.808614 0.535657 0.331032 -0.479672 -0.499408 -0.141722 0.153998 0.145476 -0.449229 -0.564116 0.008540 0.115309 0.120242 -0.191716 -0.412105 -0.007636 0.119177 0.119152 -0.107139 0.147583 0.143217 -0.023620 -0.090893 0.153179 -0.190899 0.130385 0.103133 -0.233957 0.132455 -0.138963 0.164238 -0.260002 0.121623 0.108619 0.129448 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 C N O C H H N O 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 0.793570 0.641491 -0.451938 -0.496904 -0.282089 -0.229187 0.147427 0.143851 -0.128390 -0.427050 -0.302554 0.128678 0.138945 0.217644 0.145397 -0.302528 0.138610 0.128654 -0.211453 0.150453 0.147644 -0.291239 -0.111518 0.156085 -0.100775 0.154695 -0.152071 -0.096124 0.155850 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3 0 4 0 8 0 21 1 2 1 3 1 9 2 8 2 13 5 6 5 7 5 10 5 13 10 11 10 12 10 14 13 18 14 15 15 16 15 17 15 18 18 19 18 20 21 22 21 29 22 23 22 24 24 25 24 26 26 27 26 31 27 28 27 29 29 30 31 32 31 33 31 34 -1652.313323334008 12.197499228 -9.954783519 2.242715709 5.571254173 -4.919271265 0.651982908 -7.556183966 7.187974685 -0.368209281 SCF 2.364409765 6.009852012 298.15 1.00 313.39 -1652.31332333 0.27011598 0.01558783 0.00141627 0.00141627 -1652.02478697 0.01842038 0.27011598 0.28853636 -1652.02478697 0.00094421 -1652.02384276 0.00000000 0.02739345 0.01633526 0.02048902 0.06421773 -1652.02384276 -0.06421773 -1652.08806049 0.22526284