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 22 23 O Si C C C C C C C C C C C C H H 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 4 4 188.21329999999995 AuxInfo=1/0/N:6,12,5,7,11,13,4,8,10,14,3,9,1,2/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:24nO1Si3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:-.2709,1.0842,3.0396;-.1398,.5483,1.6179;1.5069,.2331,.8369;1.7069,-.6454,-.2313;2.9775,-.8652,-.7396;4.0666,-.2065,-.187;3.8874,.6598,.8825;2.6186,.8716,1.3964;-1.6111,.1702,.5655;-1.5793,.154,-.8316;-2.7294,-.097,-1.5631;-3.9271,-.3394,-.9062;-3.9788,-.3149,.4806;-2.8316,-.0528,1.2109;.8706,-1.1819,-.6623;3.1193,-1.553,-1.5627;5.0585,-.375,-.5855;4.7388,1.1646,1.3194;2.4856,1.5329,2.2436;-.6569,.3588,-1.3613;-2.6924,-.1001,-2.6444;-4.8244,-.5402,-1.477;-4.9157,-.4929,.9915;-2.8794,-.0132,2.2921; 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 798 RIJ-ON(X) (HFX calculated with O(N)) on functions 798 RIJ-COSX (HFX calculated with COS-X)) on IntName C12H10OSi_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 233 ENuc 863.9138019829 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 4.626e-04 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.015 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 798 RIJ-ON(X) (HFX calculated with O(N)) on functions 798 RIJ-COSX (HFX calculated with COS-X)) on IntName C12H10OSi_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 233 ENuc 863.9269895362 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 4.629e-04 Time for diagonalization 0.008 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 0.014 sec 8 14 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 188.21329999999995 AuxInfo=1/0/N:6,12,5,7,11,13,4,8,10,14,3,9,1,2/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:24nO1Si3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:-.2709,1.0842,3.0396;-.1398,.5483,1.6179;1.5069,.2331,.8369;1.7069,-.6454,-.2313;2.9775,-.8652,-.7396;4.0666,-.2065,-.187;3.8874,.6598,.8825;2.6186,.8716,1.3964;-1.6111,.1702,.5655;-1.5793,.154,-.8316;-2.7294,-.097,-1.5631;-3.9271,-.3394,-.9062;-3.9788,-.3149,.4806;-2.8316,-.0528,1.2109;.8706,-1.1819,-.6623;3.1193,-1.5529,-1.5627;5.0585,-.375,-.5855;4.7388,1.1646,1.3194;2.4856,1.5329,2.2436;-.6569,.3588,-1.3613;-2.6924,-.1001,-2.6444;-4.8244,-.5402,-1.477;-4.9157,-.4929,.9915;-2.8794,-.0132,2.2921; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -826.487668602803 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O Si C C C C C C C C C C C C H H H H H H H H H H -0.434559 0.629789 -0.218200 -0.119619 -0.136358 -0.110943 -0.132776 -0.097986 -0.217838 -0.119850 -0.136127 -0.110996 -0.132471 -0.098248 0.140932 0.139751 0.140484 0.141408 0.155628 0.140968 0.139800 0.140554 0.141453 0.155202 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O Si C C C C C C C C C C C C H H H H H H H H H H 8.5978 13.0406 6.2076 6.2776 6.1998 6.2253 6.2026 6.2562 6.2060 6.2784 6.1997 6.2255 6.2024 6.2562 0.7611 0.7727 0.7689 0.7699 0.7391 0.7610 0.7728 0.7688 0.7699 0.7402 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 1.0000 1.0000 -0.5978 0.9594 -0.2076 -0.2776 -0.1998 -0.2253 -0.2026 -0.2562 -0.2060 -0.2784 -0.1997 -0.2255 -0.2024 -0.2562 0.2389 0.2273 0.2311 0.2301 0.2609 0.2390 0.2272 0.2312 0.2301 0.2598 2.1457 3.9363 3.6552 3.8084 3.8108 3.8184 3.7918 3.8212 3.6547 3.8099 3.8117 3.8182 3.7923 3.8227 0.9047 0.9088 0.9072 0.9077 0.9015 0.9046 0.9088 0.9072 0.9078 0.9015 2.1457 3.9363 3.6552 3.8084 3.8108 3.8184 3.7918 3.8212 3.6547 3.8099 3.8117 3.8182 3.7923 3.8227 0.9047 0.9088 0.9072 0.9077 0.9015 0.9046 0.9088 0.9072 0.9078 0.9015 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 2.0516 0.8854 0.8839 1.3519 1.3750 1.4425 0.9070 1.4183 0.9174 1.4142 0.9156 1.4326 0.9170 0.8992 1.3524 1.3757 1.4429 0.9069 1.4186 0.9173 1.4139 0.9156 1.4330 0.9170 0.8999 0 1 1 2 1 8 2 3 2 7 3 4 3 14 4 5 4 15 5 6 5 16 6 7 6 17 7 18 8 9 8 13 9 10 9 19 10 11 10 20 11 12 11 21 12 13 12 22 13 23 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O Si C C C C C C C C C C C C H H H H H H H H H H -0.597828 0.959372 -0.207606 -0.277604 -0.199804 -0.225254 -0.202634 -0.256161 -0.206012 -0.278382 -0.199657 -0.225501 -0.202361 -0.256186 0.238920 0.227295 0.231090 0.230146 0.260868 0.239033 0.227224 0.231193 0.230057 0.259791 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 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 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 0.0000 0.0000 0.0000 -1816.7660 -528.6718 -284.9279 -284.9187 -284.8411 -284.8350 -284.8001 -284.7892 -284.7213 -284.7147 -284.6704 -284.6617 -284.6575 -284.6517 -150.6408 -104.2806 -104.0892 -104.0697 -27.1422 -26.4556 -26.4251 -23.3568 -23.2443 -23.2319 -23.0994 -19.0933 -19.0375 -18.9059 -18.7266 -16.7873 -16.3163 -14.9239 -14.4919 -14.4049 -14.3390 -13.9416 -13.5808 -13.4858 -12.8609 -12.0735 -12.0061 -11.7661 -11.3042 -11.1930 -10.3524 -10.1910 -9.5548 -8.5734 -8.5147 -8.4600 -8.4483 -8.2798 -1.3925 -0.2503 0.0447 0.1199 1.4404 1.7757 3.4753 3.8222 4.0488 4.6992 4.8973 5.0761 5.2747 5.5129 5.5992 5.9785 6.4403 6.5154 6.6588 7.1508 7.1777 7.9529 8.4290 8.4820 8.6960 8.7005 8.7945 9.3159 9.4517 11.9862 12.1867 12.6666 13.7372 13.8650 14.0907 14.3121 14.4780 14.7073 15.6787 15.6976 15.7491 16.0301 16.3028 16.4594 16.4611 16.5340 16.6335 16.6765 16.8243 16.9248 16.9402 17.0397 17.8544 18.1344 18.3896 18.6264 18.6537 19.4092 19.4748 20.1872 20.5383 20.7335 21.2511 21.4602 21.8196 23.6073 23.6934 25.1432 25.4045 25.5411 25.7447 26.0300 26.0341 26.2513 26.5475 26.7913 27.2075 27.4194 28.1530 28.2705 28.2770 28.5166 28.9473 29.3094 29.5051 30.0776 30.1244 30.5008 30.9617 31.3279 32.0050 32.6769 33.1946 34.5950 34.6554 35.1696 35.5410 35.5861 35.7530 35.8884 36.4259 36.5767 39.5039 39.8232 41.4692 41.4801 41.6795 41.6906 42.1149 42.2234 42.5947 42.8963 43.7506 44.4903 49.3090 49.3773 49.6638 50.7419 50.9632 51.8095 52.8159 53.1736 54.7365 54.9480 55.2274 55.9081 56.0931 57.7612 57.8284 58.4283 58.4348 58.5150 59.3385 59.5513 59.6092 59.6559 59.7741 59.9803 60.1549 60.3220 62.1663 64.0134 64.2121 64.3165 64.3600 64.5454 64.6030 69.5617 69.9323 70.9823 71.7027 73.4939 73.9620 74.1576 74.5157 74.5984 74.8323 75.3356 75.6533 75.9296 76.1739 76.9315 77.1046 77.8593 83.2376 83.8719 93.3709 93.6232 360.3849 360.7469 370.9783 371.1328 371.7800 372.4488 383.6355 383.7773 384.1839 384.3490 395.3835 395.5409 696.5411 188.21329999999995 AuxInfo=1/0/N:6,12,5,7,11,13,4,8,10,14,3,9,1,2/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:24nO1Si3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:-.2709,1.0852,3.0396;-.1395,.5467,1.6188;1.5068,.2319,.8376;1.7068,-.6475,-.2298;2.9773,-.8665,-.7386;4.066,-.2062,-.1874;3.8869,.661,.8814;2.6182,.8721,1.3959;-1.6107,.1698,.5655;-1.579,.155,-.8316;-2.7292,-.0952,-1.5633;-3.9268,-.3386,-.9066;-3.9784,-.3154,.4802;-2.8312,-.0537,1.2108;.8706,-1.1853,-.6594;3.1192,-1.5549,-1.5612;5.0579,-.3743,-.5864;4.7382,1.1669,1.3173;2.485,1.534,2.2426;-.6566,.3603,-1.3611;-2.6924,-.097,-2.6446;-4.8241,-.5389,-1.4775;-4.9152,-.4943,.991;-2.8793,-.015,2.292; -826.50106999 863.91380198 -1690.41487197 -2844.26259399 1153.84772202 -1648.23843605 821.73736606 2.00579711 52.000014657460 52.000014657460 104.000029314921 -52.714945771587 -4.625921951622 -57.340867723209 -0.016764373 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 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 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