Orca 5.0.3 RELEASE 1 2 3 19s6p3d2f 19s6p3d2f 6s3p2d 5s4p3d2f 5s4p3d2f 4s3p2d 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 C N C C N C C C C C C C C C C N N C C H H H H H H H H H H H H H H H H H H H H 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 236.18729999999994 AuxInfo=1/0/N:1,3,18,19,8,13,7,14,9,12,6,15,10,11,4,5,2,17,16/E:(1,2,3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:39CNCC3N2C3C3C3C3C3C3C3C3C3C3NNCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s5;s6;s7;s8;s5s9;s10;s11;s12;s13;s14;s4s11s15;s4;s17;s17;s1;s1;s1;s3;s3;s3;s6;s7;s8;s9;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName TS_ts_guess_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 136 Dim 1334 ENuc 1554.8249623517 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 1 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 6.387e-08 Time for diagonalization 0.298 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.230 sec Total time needed 0.539 sec 6 7 6 6 7 6 6 6 6 6 6 6 6 6 6 7 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 236.18729999999994 AuxInfo=1/0/N:1,3,18,19,8,13,7,14,9,12,6,15,10,11,4,5,2,17,16/E:(1,2,3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:39CNCC3N2C3C3C3C3C3C3C3C3C3C3NNCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s5;s6;s7;s8;s5s9;s10;s11;s12;s13;s14;s4s11s15;s4;s17;s17;s1;s1;s1;s3;s3;s3;s6;s7;s8;s9;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2 1 SP DLPNO-CCSD(T) aug-cc-pVTZ aug-cc-pVTZ/C TightSCF CPCM(Acetonitrile) cpcm surfacetype vdw_gaussian output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 3000 %pal nprocs 16 236.18729999999994 AuxInfo=1/0/N:1,3,18,19,8,13,7,14,9,12,6,15,10,11,4,5,2,17,16/E:(1,2,3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:39CNCC3N2C3C3C3C3C3C3C3C3C3C3NNCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s5;s6;s7;s8;s5s9;s10;s11;s12;s13;s14;s4s11s15;s4;s17;s17;s1;s1;s1;s3;s3;s3;s6;s7;s8;s9;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM C N H 2.0400 1.8600 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 1965 GEPOL Volume 2128.7940 GEPOL Surface-area 1057.7110 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -797.41506961 1554.82496235 -2352.24003196 -4130.55731954 1778.31728758 -0.24946154 -1593.88381002 796.46874041 2.00118816 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 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3 4 3 12 3 13 3 15 3 17 3 18 3 26 3 30 3 31 3 33 3 34 4 5 4 6 4 7 4 8 4 9 4 10 4 28 5 6 5 7 5 8 5 9 5 15 5 25 5 27 6 7 6 8 6 9 6 25 6 26 6 27 7 8 7 9 7 26 7 27 7 28 8 9 8 10 8 11 8 15 8 25 8 27 8 28 9 10 9 11 9 13 9 14 9 15 9 26 9 28 9 30 10 11 10 12 10 15 10 16 10 27 10 29 10 30 10 31 11 12 11 13 11 14 11 15 11 29 11 30 12 13 12 14 12 15 12 30 12 31 13 14 13 15 13 31 13 32 14 15 14 16 14 30 14 32 15 16 15 27 15 28 16 17 16 18 17 33 17 34 17 35 18 36 18 37 18 38 -797.415069750 -800.751382466 0.011992750 DLPNO BASED -0.161770038 -3.498082754 -800.751382466 -800.913152504 -800.913152504259 -11.35783 12.09132 0.73349 -0.49817 -0.04192 -0.54009 2.77348 -3.07060 -0.29712 0.95811 2.43532