Orca 5.0.4 RELEASE 1 2 3 24s20p10d4f1g 15s8p3d2f1g 7s3p2d1f 11s7p4d4f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 Se F H 1 2 3 97.95840319999999 AuxInfo=1/0/N:2,1/rA:3nSeFH/rB:s1;s1;/rC:-.237,.2005,0;1.0528,-.7849,0;-1.2773,-.9106,0; 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 118 RIJ-COSX (HFX calculated with COS-X)) on IntName FHSe_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 42 Dim 176 ENuc 113.6291226111 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 4.938e-04 Time for diagonalization 0.004 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 0.007 sec 34 9 1 97.95840319999999 AuxInfo=1/0/N:2,1/rA:3nSeFH/rB:s1;s1;/rC:-.237,.2005,0;1.0528,-.7849,0;-1.2773,-.9106,0; 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 97.95840319999999 AuxInfo=1/0/N:2,1/rA:3nSeFH/rB:s1;s1;/rC:-.237,.2005,0;1.0528,-.7849,0;-1.2773,-.9106,0; -2499.99972471 113.62912261 -2613.62884732 -3678.17668804 1064.54784072 -4998.12152170 2498.12179699 2.00075174 20.999995179970 20.999995179970 41.999990359940 -29.590918441464 -1.055939890743 -30.646858332207 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 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 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 -12490.2961 -1645.4381 -1476.0752 -1476.0274 -1475.9472 -716.8464 -253.1257 -193.7533 -193.4948 -193.2843 -88.5080 -88.4317 -88.1835 -87.9784 -87.9226 -56.9768 -40.8902 -33.8874 -33.0663 -32.5965 -29.0480 -20.2119 -15.2132 -12.5389 -8.2048 -7.0176 -6.5076 -6.2565 -5.5847 -5.1611 -4.6054 -3.1685 -2.5096 0.0252 1.3054 1.3488 2.2577 4.0236 5.1200 8.1233 9.2274 10.4936 11.0674 12.0141 13.1494 13.3941 14.5835 14.8026 14.8711 17.7562 19.1446 20.1198 20.4186 21.5864 21.7799 23.8079 27.0644 28.6331 30.3376 34.4134 35.6319 35.9556 37.5379 38.1232 38.4361 41.1854 41.4595 44.2776 45.1987 46.9160 48.2441 49.6740 50.0872 50.1547 52.4503 52.7384 53.7463 55.4069 56.9141 57.9931 58.3775 60.3633 64.5291 67.9955 68.1472 69.9134 71.9976 74.3564 75.4030 77.9981 86.4062 90.3066 94.3732 98.2363 103.9131 104.0937 104.5917 107.6348 108.1804 109.9210 111.1531 111.3975 118.3689 123.1974 124.3508 129.1831 130.3521 139.9113 143.6965 143.8211 146.8114 147.0518 151.4418 152.4110 154.6056 157.9501 162.6295 163.0189 163.8660 165.1957 166.9193 182.3831 183.4787 195.9227 197.6431 204.7469 206.2536 211.6812 216.2377 217.6836 218.5472 219.9532 220.4532 224.6834 227.6476 229.3549 239.3616 257.0542 302.0876 302.1641 302.5578 302.5707 302.8697 303.2193 305.6200 306.7764 308.0924 340.0155 349.2738 352.4067 390.0649 390.1723 392.7102 393.4573 396.9283 400.7431 401.8814 424.6731 425.3127 427.1256 433.2556 434.8620 444.6969 671.9218 830.4509 831.1983 831.6040 831.9681 832.8043 838.2798 840.2821 1480.6834 2219.5295 7604.0124 7795.6721 43688.8060 2.0000000 0 1 2 Se F H 1.704575 -0.026733 0.322157 0 1 2 Se F H 1.782847 0.238950 -0.021797 0 1 2 Se F H 32.2954 9.0267 0.6778 34.0000 9.0000 1.0000 1.7046 -0.0267 0.3222 2.3419 1.4797 0.8951 2.3419 1.4797 0.8951 -0.0000 0.0000 -0.0000 1.4632 0.8787 0 1 0 2 -2500.387194263 -0.000876454 -2500.388070717479 0.26431 -1.58536 -1.32106 -2.18933 2.24600 0.05666 0.00000 -0.00000 -0.00000 1.32227 3.36094