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:5.5728,5.2255,3.4825;4.7327,3.7688,5.5785;6.4602,3.6714,5.1613;4.28,4.6178,4.1714;5.8441,6.6656,3.5723;6.8781,2.291,7.1451;5.7957,2.0989,7.0942;7.0801,2.9415,8.0131;6.8305,4.3553,4.0833;7.6151,.9608,7.2957;7.3911,.5213,8.2763;7.2924,.2611,6.5022;7.3131,2.9626,5.9173;9.0346,1.1417,7.2337;9.4047,1.6908,5.9605;9.1005,.9972,5.1545;10.4986,1.784,5.9608;8.7701,3.06,5.7402;9.1716,3.7849,6.4695;8.9812,3.4232,4.7283;5.4516,4.8395,1.7492;5.7796,5.8102,.7986;6.0929,6.8033,1.1186;5.6968,5.488,-.5579;5.9527,6.2444,-1.3025;5.291,4.2121,-.9803;4.9703,3.2539,.0004;4.6551,2.2544,-.3068;5.0461,3.5569,1.3572;4.7903,2.8085,2.1078;5.1809,3.8765,-2.4436;4.1239,3.8386,-2.7526;5.6132,2.8885,-2.6578;5.6864,4.6261,-3.0658; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation P86 LDAOpt PW91-LDA PostSCFGGA off NL short-range parameter 4.400000 RI-approximation to the Coulomb term is turned on functions 1100 IntName 33_FREQ_BP86_DEF2-TZVP_DMSO HFTyp RHF Charge 0 Mult 1 NEL 156 Dim 691 ENuc 1742.9982538028 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:5.5728,5.2255,3.4825;4.7327,3.7688,5.5785;6.4602,3.6714,5.1613;4.28,4.6178,4.1714;5.8441,6.6656,3.5723;6.8781,2.291,7.1451;5.7957,2.0989,7.0942;7.0801,2.9415,8.0131;6.8305,4.3553,4.0833;7.6151,.9608,7.2957;7.3911,.5213,8.2763;7.2924,.2611,6.5022;7.3131,2.9626,5.9173;9.0346,1.1417,7.2337;9.4047,1.6908,5.9605;9.1005,.9972,5.1545;10.4986,1.784,5.9608;8.7701,3.06,5.7402;9.1716,3.7849,6.4695;8.9812,3.4232,4.7283;5.4516,4.8395,1.7492;5.7796,5.8102,.7986;6.0929,6.8033,1.1186;5.6968,5.488,-.5579;5.9527,6.2444,-1.3025;5.291,4.2121,-.9803;4.9703,3.2539,.0004;4.6551,2.2544,-.3068;5.0461,3.5569,1.3572;4.7903,2.8085,2.1078;5.1809,3.8765,-2.4436;4.1239,3.8386,-2.7526;5.6132,2.8885,-2.6578;5.6864,4.6261,-3.0658; 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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 3035 Cavity Volume 2181.0188 Cavity Surface-area 1129.1235 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1577.77122858465623 1742.99825380275911 -3320.74131777307184 -5627.58120285279711 2306.83988507972526 -0.02816461434361 -3150.24804332039366 1572.47681473573743 2.00336692649412 78.000011031018 78.000011031018 156.000022062037 -154.368655009011 -5.999578708267 -160.368233717279 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 15.3511 15.9666 5.8515 7.4528 8.4684 6.1596 0.8474 0.8617 7.3677 6.0760 0.8615 0.8842 7.0182 8.3115 6.0841 0.8834 0.8625 6.1334 0.8718 0.8449 5.8998 6.1599 0.8397 6.2041 0.8518 5.8430 6.1962 0.8526 6.2083 0.8371 6.3917 0.8501 0.8522 0.8554 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 0.6489 0.0334 0.1485 -0.4528 -0.4684 -0.1596 0.1526 0.1383 -0.3677 -0.0760 0.1385 0.1158 -0.0182 -0.3115 -0.0841 0.1166 0.1375 -0.1334 0.1282 0.1551 0.1002 -0.1599 0.1603 -0.2041 0.1482 0.1570 -0.1962 0.1474 -0.2083 0.1629 -0.3917 0.1499 0.1478 0.1446 5.6304 2.6451 4.1466 2.6749 2.0103 3.8958 0.9729 0.9719 2.8778 3.9950 0.9605 0.9770 3.3007 2.0276 4.0066 0.9748 0.9608 3.8214 0.9764 0.9868 3.6137 3.9219 0.9854 3.9178 0.9671 3.6571 3.8590 0.9665 3.9465 0.9715 3.8437 0.9580 0.9617 0.9689 5.6304 2.6451 4.1466 2.6749 2.0103 3.8958 0.9729 0.9719 2.8778 3.9950 0.9605 0.9770 3.3007 2.0276 4.0066 0.9748 0.9608 3.8214 0.9764 0.9868 3.6137 3.9219 0.9854 3.9178 0.9671 3.6571 3.8590 0.9665 3.9465 0.9715 3.8437 0.9580 0.9617 0.9689 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 0.1151 1.4346 1.8218 1.1639 0.9041 1.1984 1.0622 1.4536 1.3151 0.9169 0.9252 1.0098 0.9377 0.9437 0.9539 1.0018 0.9098 0.9954 0.9544 0.9440 1.0091 0.9266 0.9329 1.3301 1.2978 0.9512 1.4116 0.9701 1.3484 1.2961 0.9342 0.9819 1.4088 0.9646 0.9400 0.9612 0.9770 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 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 -1577.771228584656 8.510719158 -7.419043032 1.091676127 -11.459596559 8.948682832 -2.510913727 -8.676253995 7.948177360 -0.728076635 SCF 2.833114911 7.201205814 298.15 1.00 297.39 -1577.77122858 0.25730818 0.01548084 0.00141627 0.00141627 -1577.49560702 0.01831338 0.25730818 0.27562157 -1577.49560702 0.00094421 -1577.49466281 0.00000000 0.02763316 0.01632387 0.02041480 0.06437183 -1577.49466281 -0.06437183 -1577.55903464 0.21219394