Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 10s7p1d 8s4p1d 4s 4s2p1d 4s3p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O Si C C C C C C C C C C C C H H H H H H H H 1 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 188.21329999999995 AuxInfo=1/0/N:6,13,7,12,5,14,8,11,4,9,3,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.3/rA:22nO1Si3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s4;s2s9;s10;s11;s12;s9s13;s5;s6;s7;s8;s11;s12;s13;s14;/rC:-.3627,3.6347,1.2898;-.2174,2.1792,.8758;1.2405,1.0667,.6451;.7627,-.1871,.2284;1.6644,-1.2108,-.0208;3.0249,-.9839,.1457;3.4968,.2537,.5595;2.5993,1.284,.8105;-.7133,-.2946,.0944;-1.433,.8713,.4034;-2.8163,.8897,.321;-3.4977,-.255,-.0723;-2.7867,-1.4059,-.381;-1.3998,-1.4331,-.3003;1.3258,-2.1868,-.3437;3.7242,-1.7861,-.0506;4.5592,.4131,.6855;2.9596,2.2519,1.1347;-3.3632,1.7921,.5629;-4.5772,-.251,-.1391;-3.3174,-2.2969,-.6904;-.8728,-2.3452,-.5488; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 776 RIJ-ON(X) (HFX calculated with O(N)) on functions 776 RIJ-COSX (HFX calculated with COS-X)) on IntName C12H8OSi_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 229 ENuc 876.3969363851 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 COSX micro iterations for RIJONX calc off 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 4.000e-04 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.013 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 776 RIJ-ON(X) (HFX calculated with O(N)) on functions 776 RIJ-COSX (HFX calculated with COS-X)) on IntName C12H8OSi_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 229 ENuc 876.3892491323 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 1 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 COSX micro iterations for RIJONX calc off 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 4.001e-04 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.013 sec 8 14 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 188.21329999999995 AuxInfo=1/0/N:6,13,7,12,5,14,8,11,4,9,3,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.3/rA:22nO1Si3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s4;s2s9;s10;s11;s12;s9s13;s5;s6;s7;s8;s11;s12;s13;s14;/rC:-.3627,3.6347,1.2898;-.2174,2.1792,.8758;1.2405,1.0667,.6451;.7627,-.1871,.2284;1.6644,-1.2108,-.0208;3.0249,-.9839,.1457;3.4968,.2537,.5595;2.5993,1.284,.8105;-.7133,-.2946,.0944;-1.433,.8713,.4034;-2.8163,.8897,.321;-3.4977,-.255,-.0723;-2.7867,-1.4059,-.381;-1.3998,-1.4331,-.3003;1.3258,-2.1868,-.3437;3.7242,-1.7861,-.0506;4.5592,.4131,.6855;2.9596,2.2519,1.1347;-3.3632,1.7921,.5629;-4.5772,-.251,-.1391;-3.3174,-2.2969,-.6904;-.8728,-2.3452,-.5488; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 16 -825.299472328029 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O Si C C C C C C C C C C C C H H H H H H H H -0.414404 0.639998 -0.204504 -0.019729 -0.126198 -0.105734 -0.134270 -0.093406 -0.019668 -0.204560 -0.093246 -0.134269 -0.105655 -0.126085 0.138366 0.141711 0.141640 0.149213 0.149214 0.141640 0.141679 0.138269 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O Si C C C C C C C C C C C C H H H H H H H H 8.5695 13.0284 6.2661 5.8767 6.3026 6.2062 6.2177 6.2596 5.8772 6.2652 6.2593 6.2174 6.2065 6.3017 0.7859 0.7668 0.7692 0.7506 0.7507 0.7694 0.7669 0.7864 8.0000 14.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.5695 0.9716 -0.2661 0.1233 -0.3026 -0.2062 -0.2177 -0.2596 0.1228 -0.2652 -0.2593 -0.2174 -0.2065 -0.3017 0.2141 0.2332 0.2308 0.2494 0.2493 0.2306 0.2331 0.2136 2.1798 3.9536 3.6403 3.7101 3.7568 3.8188 3.8032 3.8030 3.7097 3.6402 3.8030 3.8033 3.8186 3.7568 0.9203 0.9061 0.9076 0.9006 0.9006 0.9076 0.9062 0.9205 2.1798 3.9536 3.6403 3.7101 3.7568 3.8188 3.8032 3.8030 3.7097 3.6402 3.8030 3.8033 3.8186 3.7568 0.9203 0.9061 0.9076 0.9006 0.9006 0.9076 0.9062 0.9205 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 2.1177 0.8669 0.8676 1.3462 1.3786 1.3801 0.9880 1.4114 0.9221 1.4228 0.9154 1.4172 0.9155 0.9124 1.3460 1.3798 1.3782 1.4174 0.9124 1.4226 0.9156 1.4113 0.9154 0.9224 0 1 1 2 1 9 2 3 2 7 3 4 3 8 4 5 4 14 5 6 5 15 6 7 6 16 7 17 8 9 8 13 9 10 10 11 10 18 11 12 11 19 12 13 12 20 13 21 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O Si C C C C C C C C C C C C H H H H H H H H -0.569508 0.971576 -0.266064 0.123285 -0.302642 -0.206204 -0.217711 -0.259619 0.122780 -0.265243 -0.259264 -0.217430 -0.206515 -0.301673 0.214128 0.233196 0.230835 0.249441 0.249336 0.230648 0.233066 0.213581 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 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 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 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 0.0000 0.0000 0.0000 -1816.8859 -528.9892 -285.2990 -285.2919 -284.9714 -284.9704 -284.9676 -284.9666 -284.8817 -284.8800 -284.7740 -284.7731 -284.5966 -284.5921 -150.7639 -104.4046 -104.2195 -104.1846 -27.4392 -27.0939 -26.3527 -24.4319 -23.5425 -23.1887 -22.5342 -19.9625 -19.5821 -18.4799 -18.2036 -17.0300 -15.6653 -15.3435 -15.0096 -14.0206 -13.9834 -13.9381 -13.6620 -12.9422 -12.8846 -12.0295 -11.7972 -11.7076 -11.2487 -10.4694 -10.4208 -9.8167 -9.4567 -8.6522 -8.6340 -8.5174 -7.6195 -1.9653 -0.7976 0.1612 1.0686 1.1795 1.7828 3.5514 3.5946 4.1509 4.7064 4.8232 4.8620 5.3170 5.4361 5.6586 6.0818 6.6274 6.8534 6.9298 7.3504 7.7616 7.9410 8.3182 8.5334 9.7011 10.1448 10.8153 11.0277 11.8974 12.0927 12.2908 13.6140 13.6549 14.0789 14.3187 14.8268 14.8650 14.8720 15.4465 15.5000 15.8349 15.8796 16.0446 16.4527 16.5753 16.6226 16.7072 17.0895 17.1009 17.8767 18.0413 18.3664 18.8239 18.9278 19.0459 19.0811 19.4414 20.1754 20.4736 21.0128 21.4218 21.4704 22.9811 23.0511 23.7245 24.2087 25.0275 25.5526 25.7811 26.0787 26.5107 26.7688 26.7978 27.1819 27.5967 27.8474 28.0493 28.3501 28.8639 29.1753 29.3364 29.5790 30.4045 30.6996 31.4106 31.4184 31.4268 32.6737 34.3949 34.5908 35.0655 35.2558 35.4313 36.2055 36.4632 36.6554 36.6648 37.8582 39.9506 40.1859 40.2717 41.0430 41.5062 41.7194 41.7788 41.8485 42.2841 42.9942 43.5656 44.0398 48.1926 48.8245 49.2242 49.8257 51.0502 51.7207 52.6108 52.8705 53.4134 54.3319 54.3913 54.7345 55.3009 56.2710 57.3941 57.4979 58.0493 58.0963 58.7559 59.0165 59.6523 59.8501 59.9303 60.4770 61.1207 61.5308 62.3596 62.6739 63.3636 64.0004 64.8332 65.0710 65.9836 68.0565 68.8879 70.1991 71.3916 71.9524 73.2458 73.3603 73.6558 74.4141 74.8710 74.8880 75.9440 76.2618 76.3421 77.7948 78.6064 78.7090 81.4110 82.7062 89.6112 92.0060 95.9608 359.3603 363.7882 370.6132 372.5420 373.3096 377.3451 383.3001 384.6316 384.9217 386.5961 395.1744 395.5826 695.8474 188.21329999999995 AuxInfo=1/0/N:6,13,7,12,5,14,8,11,4,9,3,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.3/rA:22nO1Si3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s4;s2s9;s10;s11;s12;s9s13;s5;s6;s7;s8;s11;s12;s13;s14;/rC:-.363,3.6353,1.2889;-.2174,2.1793,.8765;1.2404,1.0668,.6455;.7627,-.187,.2288;1.6642,-1.2107,-.0207;3.0248,-.984,.1456;3.4968,.2535,.5593;2.5994,1.2838,.8105;-.7133,-.2946,.0949;-1.4329,.8714,.4039;-2.8163,.8896,.321;-3.4976,-.2551,-.0724;-2.7866,-1.4059,-.3812;-1.3996,-1.433,-.3002;1.3256,-2.1867,-.3436;3.7242,-1.7862,-.0509;4.5592,.4129,.6852;2.9597,2.2517,1.1347;-3.3632,1.7919,.563;-4.5771,-.2511,-.1394;-3.3172,-2.2968,-.6908;-.8727,-2.345,-.5488; -825.30934531 876.39693639 -1701.70628169 -2867.60327704 1165.89699535 -1645.91758262 820.60823731 2.00572881 51.000040648201 51.000040648201 102.000081296403 -52.350997764441 -4.564272364347 -56.915270128788 -0.016379040 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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58.7559 59.0173 59.6523 59.8511 59.9302 60.4756 61.1207 61.5311 62.3619 62.6751 63.3635 63.9992 64.8320 65.0729 65.9843 68.0576 68.8869 70.2001 71.3909 71.9533 73.2459 73.3601 73.6545 74.4168 74.8698 74.8877 75.9409 76.2574 76.3412 77.7969 78.6049 78.7120 81.4104 82.7063 89.6121 92.0062 95.9599 359.3596 363.7885 370.6120 372.5423 373.3095 377.3453 383.3005 384.6304 384.9204 386.5962 395.1729 395.5823 695.8466 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O Si C C C C C C C C C C C C H H H H H H H H -0.569519 0.971581 -0.265965 0.123179 -0.302620 -0.206235 -0.217632 -0.259683 0.122735 -0.265155 -0.259332 -0.217357 -0.206549 -0.301659 0.214127 0.233208 0.230841 0.249414 0.249321 0.230650 0.233074 0.213575 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O Si C C C C C C C C C C C C H H H H H H H H -0.414438 0.640045 -0.204522 -0.019713 -0.126208 -0.105707 -0.134301 -0.093389 -0.019673 -0.204558 -0.093225 -0.134296 -0.105636 -0.126098 0.138369 0.141713 0.141646 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