Orca 5.0.4 RELEASE 1 2 3 20s14p4d2f1g 15s8p3d2f1g 7s3p2d1f 9s6p4d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 Si O H H 1 2 3 3 44.0849 AuxInfo=1/0/N:2,1/CRV:1.1,2.3/rA:4nSi3O1HH/rB:s1;s1;s1;/rC:-.4248,.2458,.0243;.8908,-.5156,-.0509;-.5405,1.7239,.03;-1.7624,-.3899,.1001; 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 122 RIJ-COSX (HFX calculated with COS-X)) on IntName H2OSi_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 24 Dim 187 ENuc 52.3363102628 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 1.803e-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 0.008 sec 14 8 1 1 44.0849 AuxInfo=1/0/N:2,1/CRV:1.1,2.3/rA:4nSi3O1HH/rB:s1;s1;s1;/rC:-.4248,.2458,.0243;.8908,-.5156,-.0509;-.5405,1.7239,.03;-1.7624,-.3899,.1001; 0 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 44.0849 AuxInfo=1/0/N:2,1/CRV:1.1,2.3/rA:4nSi3O1HH/rB:s1;s1;s1;/rC:-.4248,.2458,.0243;.8908,-.5156,-.0509;-.5405,1.7239,.03;-1.7624,-.3899,.1001; -365.49638350 52.33631026 -417.83269377 -610.24308814 192.41039438 -730.48055648 364.98417298 2.00140338 11.999998510769 11.999998510769 23.999997021537 -9.101800212997 -0.487297695035 -9.589097908032 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1844.9986 -543.4019 -159.0318 -110.3287 -110.1014 -110.0399 -30.6004 -17.3915 -13.4747 -12.5767 -11.0339 -10.5668 -0.5171 1.3217 2.2563 2.8758 3.1513 4.2535 4.4573 5.1515 6.0482 7.8308 7.8948 8.2550 8.3776 9.8098 12.0587 12.1877 12.9433 13.1821 16.4254 16.9161 17.2897 17.6070 18.3194 19.4718 19.7569 19.9952 20.1849 20.6955 21.4835 22.1857 23.8130 23.8582 24.7041 25.9335 26.6875 27.7061 28.5322 32.2234 33.2147 35.6257 35.7296 36.2944 36.5733 38.7154 41.7434 42.1877 42.4198 43.4013 47.8940 48.8539 49.9515 51.3674 51.5619 52.8778 53.0288 53.2328 53.4864 54.1626 55.0742 57.8917 59.1643 59.5281 59.6144 60.9596 62.6024 62.7548 63.5875 64.4984 65.8344 66.0572 68.1067 70.6239 70.6660 71.4825 71.5742 72.9168 73.4245 75.0033 79.1660 79.9760 80.4072 83.8997 84.2611 89.2229 90.5753 90.7181 90.7646 91.0686 94.9370 98.2795 99.1033 100.1008 104.7483 107.5096 112.0239 116.1350 116.4082 116.9754 116.9772 122.9792 125.1123 129.2344 131.6467 135.2611 141.1811 148.2560 151.1763 153.2263 153.7726 159.7690 160.0622 160.8233 161.9250 163.5659 163.9756 164.6196 170.2436 170.9236 173.4275 173.6281 176.7399 178.3334 182.7509 185.9618 188.2851 189.0563 192.1579 193.8107 206.9213 217.4217 217.7633 221.0693 221.4400 222.3215 224.2223 227.3064 229.6276 237.0105 238.1991 239.6385 241.9189 245.3473 246.4695 250.5775 250.6791 251.0701 252.3142 253.9705 254.7074 256.6060 257.0771 258.7812 260.7199 262.0655 309.4268 309.8243 315.8552 316.5374 317.9478 326.8318 328.3188 332.8054 338.8882 339.8490 345.3306 347.2810 353.1216 355.3422 364.4778 384.8715 461.6244 1322.7807 1598.3001 6930.6589 8658.7111 0.0000000 0 1 2 3 Si O H H 0.699714 -0.592814 -0.053174 -0.053726 0 1 2 3 Si O H H 0.267249 -0.000602 -0.133346 -0.133301 0 1 2 3 Si O H H 13.3003 8.5928 1.0532 1.0537 14.0000 8.0000 1.0000 1.0000 0.6997 -0.5928 -0.0532 -0.0537 4.0101 2.1250 0.9732 0.9731 4.0101 2.1250 0.9732 0.9731 0.0000 -0.0000 -0.0000 0.0000 2.1047 0.9528 0.9526 0 1 0 2 0 3 -365.691441107 -0.001515111 -365.692956217892 -2.12318 0.68883 -1.43434 1.22991 -0.40029 0.82963 0.11992 -0.03746 0.08246 1.65904 4.21695