Orca 5.0.3 RELEASE 1 2 3 15s8p3d2f1g 15s8p3d2f1g 20s14p4d2f1g 7s4p3d2f1g 7s4p3d2f1g 9s6p4d2f1g 0 1 2 N C S 1 2 3 58.0824 AuxInfo=1/0/N:2,1,3/CRV:1.2,2.1,3.1/rA:3N1C2S1/rB:s1;s2;/rC:;;; 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 149 RIJ-COSX (HFX calculated with COS-X)) on IntName //w0/tmp/slurm_dn062772.37057291/37057291/SCN-1e_stat HFTyp UHF Charge 0 Mult 2 NEL 29 Dim 184 ENuc 70.7754376102 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 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 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 TolErr 5.000e-07 Smallest eigenvalue 1.179e-04 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.003 sec Total time needed 0.009 sec 7 6 16 58.0824 AuxInfo=1/0/N:2,1,3/CRV:1.2,2.1,3.1/rA:3N1C2S1/rB:s1;s2;/rC:;;; 0 2 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF keepdens output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 3000 %pal nprocs 8 58.0824 AuxInfo=1/0/N:2,1,3/CRV:1.2,2.1,3.1/rA:3N1C2S1/rB:s1;s2;/rC:;;; -490.47725225 70.77543761 -561.25268986 -814.57020267 253.31751281 -980.39179275 489.91454050 2.00114859 14.999997416100 13.999997910258 28.999995326358 -11.411478199153 -0.591497286461 -12.002975485614 0.825335 0.5 0.750000 0.075335 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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85.0393 89.3430 89.3466 91.0163 92.5341 92.5680 95.2989 95.8902 97.0154 98.1247 98.7953 99.0050 102.7834 103.4472 104.2315 104.2419 106.2880 111.5414 112.8067 113.3148 119.4906 119.9517 129.2090 134.4536 134.4539 138.6697 138.6727 144.5177 144.8580 146.5534 151.8752 156.9397 157.0123 157.0939 157.0947 165.6435 165.6442 166.3603 166.3634 172.0860 172.0885 173.0496 173.2621 175.7852 191.9555 191.9579 198.7514 203.5924 203.5947 208.1133 211.6934 211.8984 215.7961 231.7781 232.8367 232.8494 236.7374 236.7374 237.4114 237.7646 241.9651 241.9667 246.7577 246.7622 248.4506 248.9572 253.9470 259.3118 260.2913 260.2915 269.5133 269.9363 274.2835 305.6583 313.7683 314.1166 355.0479 674.6759 789.0220 799.8360 800.2410 813.8799 1040.9886 2307.0793 4052.3363 5400.8584 12334.1363 UP 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 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21.0475 21.9734 22.1787 25.4390 26.1155 26.1283 26.7080 26.7184 27.1941 28.5008 28.5240 28.7171 28.8908 30.5891 30.5948 31.3218 31.3991 34.0586 35.3558 35.5261 35.9511 36.0151 36.1302 40.6306 41.9767 42.0564 43.9174 47.1471 48.5707 48.5723 50.5888 50.6872 52.2404 52.2411 56.7132 58.2668 58.3097 58.3149 58.3930 61.7630 62.9647 68.5452 68.6487 73.2520 73.2532 75.6817 75.6860 79.4563 79.5177 79.7260 80.7481 80.9090 83.3453 83.3578 84.5539 84.5600 84.6521 85.2741 85.2844 85.4820 85.4846 90.2122 90.2149 91.2938 93.0187 93.0306 95.9501 95.9867 97.1882 98.8360 98.8876 99.1892 103.3842 103.5034 104.5367 104.5460 106.5014 111.6496 113.5085 113.5465 119.7978 119.9650 129.2678 134.1196 134.1201 138.5573 138.5597 144.9588 144.9696 146.5728 151.8204 156.7623 156.9003 156.9573 156.9577 165.1868 165.1872 166.1574 166.1618 171.7582 171.7591 173.0883 173.2157 175.8008 192.5525 192.5555 199.0619 203.9782 203.9806 208.0151 211.7476 211.8702 215.9571 231.8295 233.1758 233.1827 237.5697 237.5724 237.7593 237.8482 242.2968 242.3079 247.2717 247.2783 248.7789 249.0040 254.0862 259.4775 261.0250 261.0357 270.0922 270.1117 274.5282 306.0257 314.1940 314.2307 355.1538 674.8494 788.8863 800.3219 800.4344 813.9674 1041.2565 2307.2330 4052.2851 5400.9330 12334.2071 DOWN 0.0000000 1.0000000 0 1 2 N C S -0.170139 0.052314 0.117824 0.516010 -0.380832 0.864822 0 1 2 N C S 0.179127 -0.703984 0.524857 0.341250 -0.038313 0.697064 0 1 2 N C S 7.1701 5.9477 15.8822 7.0000 6.0000 16.0000 -0.1701 0.0523 0.1178 3.0807 4.2015 2.2515 2.9067 4.1255 1.5368 0.1739 0.0760 0.7147 2.7477 0.1590 1.3778 0 1 0 2 1 2 -490.730468495 -0.001748818 -490.732217313359 -0.03712 1.01037 0.97325 0.01346 -0.36668 -0.35321 0.00000 -0.00000 -0.00000 1.03536 2.63168