Orca 5.0.4 RELEASE 1 2 3 4 15s8p3d2f1g 15s8p3d2f1g 20s14p4d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 9s6p4d2f1g 4s3p2d1f 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 C C N C C S N C C C C H H H H H H H H H H H H H H H H H H H H 1 1 2 1 1 3 2 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 156.164 AuxInfo=1/0/N:1,5,9,11,2,4,8,10,3,7,6/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:31nCCNCCSNCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s7;s8;s7;s10;s1;s1;s1;s2;s2;s4;s4;s5;s5;s5;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:-2.1175,2.118,-1.2353;-2.3921,.6547,-.9923;-1.2787,-.1463,-.3581;-1.6602,-1.5234,.0569;-1.9608,-1.5919,1.546;.038,.6712,-.1204;1.2798,-.1397,.3889;1.5241,-1.6061,.4518;1.7596,-2.1934,-.9306;2.462,.7225,.7645;2.3026,2.2107,.5718;-1.9406,2.6868,-.321;-3.0194,2.5355,-1.6838;-1.314,2.3028,-1.951;-2.6081,.1294,-1.9255;-3.2408,.5185,-.319;-2.5473,-1.7564,-.5305;-.8899,-2.2238,-.2559;-2.2823,-2.6078,1.7757;-2.7722,-.9238,1.8302;-1.095,-1.372,2.1708;.7068,-2.0843,.9874;2.4085,-1.7138,1.078;1.9758,-3.255,-.8116;.8954,-2.1061,-1.5891;2.618,-1.7414,-1.4248;2.6513,.4787,1.8124;3.2881,.3303,.1676;3.2391,2.6696,.8899;2.1569,2.5067,-.4682;1.5251,2.6539,1.1976; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 761 RIJ-COSX (HFX calculated with COS-X)) on IntName C8H20N2S_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 96 Dim 1240 ENuc 822.2938751781 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 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 2.385e-05 Time for diagonalization 0.192 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.174 sec Total time needed 0.372 sec 6 6 7 6 6 16 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 156.164 AuxInfo=1/0/N:1,5,9,11,2,4,8,10,3,7,6/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:31nCCNCCSNCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s7;s8;s7;s10;s1;s1;s1;s2;s2;s4;s4;s5;s5;s5;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:-2.1175,2.118,-1.2353;-2.3921,.6547,-.9923;-1.2787,-.1463,-.3581;-1.6602,-1.5234,.0569;-1.9608,-1.5919,1.546;.038,.6712,-.1204;1.2798,-.1397,.3889;1.5241,-1.6061,.4518;1.7596,-2.1934,-.9306;2.462,.7225,.7645;2.3026,2.2107,.5718;-1.9406,2.6868,-.321;-3.0194,2.5355,-1.6838;-1.314,2.3028,-1.951;-2.6081,.1294,-1.9255;-3.2408,.5185,-.319;-2.5473,-1.7564,-.5305;-.8899,-2.2238,-.2559;-2.2823,-2.6078,1.7757;-2.7722,-.9238,1.8302;-1.095,-1.372,2.1708;.7068,-2.0843,.9874;2.4085,-1.7138,1.078;1.9758,-3.255,-.8116;.8954,-2.1061,-1.5891;2.618,-1.7414,-1.4248;2.6513,.4787,1.8124;3.2881,.3303,.1676;3.2391,2.6696,.8899;2.1569,2.5067,-.4682;1.5251,2.6539,1.1976; 2 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 156.164 AuxInfo=1/0/N:1,5,9,11,2,4,8,10,3,7,6/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:31nCCNCCSNCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s7;s8;s7;s10;s1;s1;s1;s2;s2;s4;s4;s5;s5;s5;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:-2.1175,2.118,-1.2353;-2.3921,.6547,-.9923;-1.2787,-.1463,-.3581;-1.6602,-1.5234,.0569;-1.9608,-1.5919,1.546;.038,.6712,-.1204;1.2798,-.1397,.3889;1.5241,-1.6061,.4518;1.7596,-2.1934,-.9306;2.462,.7225,.7645;2.3026,2.2107,.5718;-1.9406,2.6868,-.321;-3.0194,2.5355,-1.6838;-1.314,2.3028,-1.951;-2.6081,.1294,-1.9255;-3.2408,.5185,-.319;-2.5473,-1.7564,-.5305;-.8899,-2.2238,-.2559;-2.2823,-2.6078,1.7757;-2.7722,-.9238,1.8302;-1.095,-1.372,2.1708;.7068,-2.0843,.9874;2.4085,-1.7138,1.078;1.9758,-3.255,-.8116;.8954,-2.1061,-1.5891;2.618,-1.7414,-1.4248;2.6513,.4787,1.8124;3.2881,.3303,.1676;3.2391,2.6696,.8899;2.1569,2.5067,-.4682;1.5251,2.6539,1.1976; -822.29031799 822.29387518 -1644.58419317 -2723.42316899 1078.83897583 -1643.03142922 820.74111123 2.00188757 47.999984080402 47.999984080402 95.999968160803 -26.802706699568 -1.772448649298 -28.575155348865 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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