Orca 5.0.4 RELEASE 1 2 3 4 5 8s4p1d 8s4p1d 10s7p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s3p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C N S N C O H H H H H H H H 1 2 3 2 1 4 5 5 5 5 5 5 5 5 100.0992 AuxInfo=1/0/N:1,5,2,4,6,3/E:(1,2)(3,4)/CRV:5.1,6.3/rA:14nCNS3NCO1HHHHHHHH/rB:s1;s2;s3;s4;s3;s1;s1;s1;s2;s4;s5;s5;s5;/rC:2.0434,.1818,-.0209;1.1276,-.8871,.3154;-.1081,-1.2135,-.7789;-.888,.3042,-.8215;-1.7291,.647,.313;-.9698,-2.1836,-.0729;1.6061,1.1823,.0328;2.9024,.1327,.6466;2.4151,.0342,-1.035;.7866,-.8806,1.2706;-1.3707,.4012,-1.706;-1.1229,.7089,1.2167;-2.1539,1.6346,.1435;-2.5388,-.0621,.4967; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 384 RIJ-ON(X) (HFX calculated with O(N)) on functions 384 RIJ-COSX (HFX calculated with COS-X)) on IntName C2H8N2OS_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 58 Dim 109 ENuc 344.4221619938 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 8.627e-03 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.003 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 384 RIJ-ON(X) (HFX calculated with O(N)) on functions 384 RIJ-COSX (HFX calculated with COS-X)) on IntName C2H8N2OS_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 58 Dim 109 ENuc 344.3813551097 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 8.644e-03 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.003 sec 6 7 16 7 6 8 1 1 1 1 1 1 1 1 100.0992 AuxInfo=1/0/N:1,5,2,4,6,3/E:(1,2)(3,4)/CRV:5.1,6.3/rA:14nCNS3NCO1HHHHHHHH/rB:s1;s2;s3;s4;s3;s1;s1;s1;s2;s4;s5;s5;s5;/rC:2.0434,.1818,-.0209;1.1276,-.8871,.3154;-.1081,-1.2135,-.7789;-.888,.3042,-.8215;-1.7291,.6469,.313;-.9698,-2.1836,-.0729;1.6061,1.1823,.0328;2.9024,.1327,.6466;2.4151,.0342,-1.035;.7866,-.8806,1.2706;-1.3707,.4012,-1.706;-1.1229,.7089,1.2167;-2.1539,1.6346,.1435;-2.5388,-.0621,.4967; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 100.0992 AuxInfo=1/0/N:1,5,2,4,6,3/E:(1,2)(3,4)/CRV:5.1,6.3/rA:14nCNS3NCO1HHHHHHHH/rB:s1;s2;s3;s4;s3;s1;s1;s1;s2;s4;s5;s5;s5;/rC:2.0433,.1819,-.0207;1.1278,-.887,.3156;-.1078,-1.2134,-.7791;-.8877,.3044,-.8212;-1.7292,.6472,.3128;-.9691,-2.1843,-.0737;1.6061,1.1825,.0331;2.9026,.1324,.6464;2.4145,.034,-1.035;.7875,-.8809,1.271;-1.372,.4,-1.7051;-1.1233,.7092,1.2167;-2.1533,1.6353,.1436;-2.5394,-.0615,.4955; 100.0992 AuxInfo=1/0/N:1,5,2,4,6,3/E:(1,2)(3,4)/CRV:5.1,6.3/rA:14nCNS3NCO1HHHHHHHH/rB:s1;s2;s3;s4;s3;s1;s1;s1;s2;s4;s5;s5;s5;/rC:2.044,.1818,-.0205;1.1274,-.8858,.3163;-.107,-1.2126,-.7797;-.8879,.3049,-.821;-1.7296,.6473,.3129;-.9679,-2.1856,-.0764;1.608,1.183,.0319;2.9032,.1318,.6467;2.4153,.0322,-1.0346;.7873,-.879,1.2718;-1.3752,.3977,-1.7037;-1.124,.7086,1.217;-2.1528,1.6361,.1449;-2.5408,-.0608,.4942; -662.861498219060 -662.861500430767 -662.861501278397 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C N S N C O H H H H H H H H -0.284808 -0.465788 0.923851 -0.486015 -0.289477 -0.625165 0.111943 0.130502 0.130066 0.239621 0.239495 0.120929 0.131218 0.123625 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C N S N C O H H H H H H H H 6.4966 7.7037 14.9836 7.7175 6.5040 8.6808 0.7807 0.7675 0.7694 0.6398 0.6441 0.7851 0.7687 0.7584 6.0000 7.0000 16.0000 7.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4966 -0.7037 1.0164 -0.7175 -0.5040 -0.6808 0.2193 0.2325 0.2306 0.3602 0.3559 0.2149 0.2313 0.2416 3.7161 2.8138 3.5680 2.7955 3.7253 1.8286 0.9046 0.9072 0.9103 0.8445 0.8366 0.9161 0.9106 0.9000 3.7161 2.8138 3.5680 2.7955 3.7253 1.8286 0.9046 0.9072 0.9103 0.8445 0.8366 0.9161 0.9106 0.9000 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 0.9514 0.9068 0.9175 0.9181 0.9641 0.8087 0.9238 1.6345 0.9479 0.8246 0.9209 0.9217 0.9018 0 1 0 6 0 7 0 8 1 2 1 9 2 3 2 5 3 4 3 10 4 11 4 12 4 13 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C N S N C O H H H H H H H H -0.496616 -0.703731 1.016354 -0.717518 -0.504006 -0.680797 0.219265 0.232466 0.230580 0.360221 0.355910 0.214909 0.231325 0.241639 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 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 0.0000 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 -2441.6511 -529.2362 -398.7162 -398.6484 -284.8778 -284.8665 -227.1394 -169.7590 -169.7411 -169.5398 -31.2033 -27.7426 -27.0947 -21.8047 -20.8975 -18.8418 -16.1492 -15.1545 -14.7447 -13.9046 -13.5864 -13.0783 -12.2556 -12.1584 -11.5517 -9.6851 -8.6871 -8.2432 -7.7968 2.1767 2.7121 3.1964 4.0822 4.6569 4.9326 5.5766 5.9963 6.0692 6.1303 6.2348 6.6620 7.0641 11.2143 13.2058 13.6513 14.2001 14.9490 15.4309 15.8687 16.8210 17.8030 18.6955 19.5833 21.7202 22.2187 22.8390 23.4055 24.6415 25.5211 26.1511 26.8638 26.9594 27.3519 27.9848 28.2517 28.6655 29.1801 29.3409 30.0104 30.0653 31.4912 31.6370 32.7401 33.7681 35.5185 36.9105 41.0776 41.6675 43.6869 44.6683 45.9037 47.9663 51.8568 52.4914 53.3794 54.4606 55.3189 55.6611 56.3841 57.0258 57.3686 59.4834 61.1570 63.0449 63.5373 64.9907 65.5867 66.3352 67.5054 67.7647 69.2758 73.3242 74.2094 77.5859 373.3136 374.2226 521.4197 521.7717 697.4882 100.0992 AuxInfo=1/0/N:1,5,2,4,6,3/E:(1,2)(3,4)/CRV:5.1,6.3/rA:14nCNS3NCO1HHHHHHHH/rB:s1;s2;s3;s4;s3;s1;s1;s1;s2;s4;s5;s5;s5;/rC:2.0438,.182,-.0205;1.1272,-.8857,.3166;-.1068,-1.2127,-.7797;-.8877,.3049,-.8211;-1.7294,.6474,.3129;-.9679,-2.1859,-.0769;1.6077,1.1832,.0318;2.903,.1321,.6467;2.415,.0323,-1.0346;.7872,-.8788,1.2721;-1.3757,.3968,-1.7036;-1.1238,.7079,1.2171;-2.1517,1.6366,.1454;-2.541,-.0602,.4939; -662.88141054 344.42216199 -1007.30357253 -1593.90270867 586.59913613 -1323.23677808 660.35536754 2.00382528 29.000040956280 29.000040956280 58.000081912560 -33.433544629151 -2.673117707509 -36.106662336660 -0.006774168 -0.006773836 -0.006772635 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 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 0.0000 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 -2441.6526 -529.2383 -398.7191 -398.6495 -284.8790 -284.8662 -227.1408 -169.7604 -169.7426 -169.5412 -31.2011 -27.7460 -27.0976 -21.8055 -20.8961 -18.8434 -16.1455 -15.1591 -14.7412 -13.9021 -13.5924 -13.0793 -12.2549 -12.1552 -11.5525 -9.6901 -8.6864 -8.2466 -7.7983 2.1679 2.7151 3.1936 4.0890 4.6525 4.9331 5.5744 5.9903 6.0655 6.1243 6.2351 6.6605 7.0616 11.2098 13.2045 13.6500 14.2044 14.9511 15.4346 15.8661 16.8069 17.8115 18.6965 19.5788 21.7158 22.2196 22.8319 23.4087 24.6423 25.5256 26.1470 26.8633 26.9616 27.3531 27.9776 28.2519 28.6650 29.1765 29.3380 30.0075 30.0641 31.4923 31.6434 32.7379 33.7493 35.5117 36.9027 41.0719 41.6615 43.6814 44.6890 45.8726 47.9757 51.8518 52.4869 53.3701 54.4747 55.3295 55.6665 56.3900 57.0333 57.3626 59.4794 61.1476 62.9946 63.5356 64.9950 65.6279 66.3197 67.4842 67.7598 69.2667 73.3292 74.2122 77.5834 373.3137 374.2211 521.4262 521.7636 697.4834 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C N S N C O H H H H H H H H -0.496470 -0.703898 1.016041 -0.716770 -0.504390 -0.680594 0.219279 0.232406 0.230579 0.360288 0.355685 0.214968 0.231483 0.241394 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C N S N C O H H H H H H H H -0.284793 -0.465772 0.923854 -0.485849 -0.289598 -0.625126 0.111949 0.130471 0.130070 0.239644 0.239403 0.120988 0.131216 0.123543 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C N S N C O H H H H H H H H 6.4965 7.7039 14.9840 7.7168 6.5044 8.6806 0.7807 0.7676 0.7694 0.6397 0.6443 0.7850 0.7685 0.7586 6.0000 7.0000 16.0000 7.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4965 -0.7039 1.0160 -0.7168 -0.5044 -0.6806 0.2193 0.2324 0.2306 0.3603 0.3557 0.2150 0.2315 0.2414 3.7159 2.8138 3.5679 2.7955 3.7254 1.8289 0.9046 0.9072 0.9103 0.8444 0.8365 0.9162 0.9104 0.9001 3.7159 2.8138 3.5679 2.7955 3.7254 1.8289 0.9046 0.9072 0.9103 0.8444 0.8365 0.9162 0.9104 0.9001 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 0.9515 0.9067 0.9175 0.9181 0.9640 0.8088 0.9233 1.6349 0.9483 0.8247 0.9210 0.9216 0.9020 0 1 0 6 0 7 0 8 1 2 1 9 2 3 2 5 3 4 3 10 4 11 4 12 4 13 -0.006772917 -662.861501575128 1.25919 -1.07134 0.18785 7.73033 -6.29118 1.43914 3.01241 -3.07640 -0.06399 1.45276 3.69263