Orca 5.0.4 RELEASE 1 2 3 11s6p1d 14s9p2d 4s1p 5s3p1d 5s4p2d 2s1p 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C Si C C H H H H H H H H H H 1 2 1 1 3 3 3 3 3 3 3 3 3 3 64.1176 AuxInfo=1/0/N:1,3,4,2/E:(1,2,3)/rA:14nCSiCCHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s1;s2;s3;s3;s3;s4;s4;s4;/rC:1.7207,.1133,-.4601;.0995,-.0324,.4798;-.9631,1.4903,.188;-.824,-1.5814,-.0501;2.2724,1.0116,-.161;2.3627,-.7557,-.2776;1.5334,.1747,-1.5386;.4017,-.1323,1.941;-1.1966,1.595,-.878;-.4474,2.401,.5124;-1.9095,1.4226,.7362;-1.7593,-1.6946,.5093;-.2187,-2.4796,.1156;-1.0716,-1.5325,-1.117; Method DFT(GTOs) Functional kind Exchange Functional name Re-regularized SCAN exchange by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 8208 (2020) [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 9248 (2020) Functional external parameters 8 Parameter 0 : c1 parameter Parameter 1 : c2 parameter Parameter 2 : d parameter Parameter 3 : k1 parameter Parameter 4 : taur parameter Parameter 5 : alphar parameter Parameter 6 : eta parameter Parameter 7 : dp2 parameter Functional kind Correlation Functional name Re-regularized SCAN correlation by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 8208 (2020) [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 9248 (2020) Functional external parameters 0 PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 242 IntName C3H10Si_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 42 Dim 134 ENuc 174.8620092967 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 1.256e-03 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.004 sec Method DFT(GTOs) Functional kind Exchange Functional name Re-regularized SCAN exchange by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 8208 (2020) [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 9248 (2020) Functional external parameters 8 Parameter 0 : c1 parameter Parameter 1 : c2 parameter Parameter 2 : d parameter Parameter 3 : k1 parameter Parameter 4 : taur parameter Parameter 5 : alphar parameter Parameter 6 : eta parameter Parameter 7 : dp2 parameter Functional kind Correlation Functional name Re-regularized SCAN correlation by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 8208 (2020) [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 9248 (2020) Functional external parameters 0 PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 242 IntName C3H10Si_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 42 Dim 134 ENuc 174.8433618059 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 1.257e-03 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.019 sec 6 14 6 6 1 1 1 1 1 1 1 1 1 1 64.1176 AuxInfo=1/0/N:1,3,4,2/E:(1,2,3)/rA:14nCSiCCHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s1;s2;s3;s3;s3;s4;s4;s4;/rC:1.7207,.1133,-.4601;.0996,-.0324,.4798;-.9631,1.4903,.188;-.824,-1.5814,-.0501;2.2724,1.0116,-.161;2.3627,-.7557,-.2776;1.5334,.1747,-1.5386;.4017,-.1323,1.941;-1.1966,1.595,-.878;-.4474,2.401,.5124;-1.9095,1.4226,.7362;-1.7593,-1.6946,.5093;-.2187,-2.4796,.1156;-1.0716,-1.5325,-1.117; 0 1 Opt RIJCOSX r2scan-3c CPCM(CH2Cl2) cpcm surfacetype vdw_gaussian output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 16 -409.797044630449 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C Si C C H H H H H H H H H H -0.626590 0.342506 -0.626574 -0.626527 0.170203 0.170222 0.169824 0.006524 0.169809 0.170210 0.170214 0.170199 0.170165 0.169814 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C Si C C H H H H H H H H H H 6.6772 13.3800 6.6772 6.6770 0.8352 0.8352 0.8360 1.0693 0.8360 0.8351 0.8353 0.8352 0.8353 0.8360 6.0000 14.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.6772 0.6200 -0.6772 -0.6770 0.1648 0.1648 0.1640 -0.0693 0.1640 0.1649 0.1647 0.1648 0.1647 0.1640 3.7520 3.9849 3.7520 3.7522 0.9628 0.9629 0.9631 0.9843 0.9631 0.9628 0.9629 0.9629 0.9629 0.9631 3.7520 3.9849 3.7520 3.7522 0.9628 0.9629 0.9631 0.9843 0.9631 0.9628 0.9629 0.9629 0.9629 0.9631 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9624 0.9462 0.9460 0.9505 0.9623 0.9625 0.9651 0.9505 0.9461 0.9462 0.9461 0.9462 0.9505 0 1 0 4 0 5 0 6 1 2 1 3 1 7 2 8 2 9 2 10 3 11 3 12 3 13 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C Si C C H H H H H H H H H H -0.677172 0.619973 -0.677190 -0.677023 0.164820 0.164802 0.164006 -0.069311 0.163994 0.164907 0.164700 0.164800 0.164666 0.164027 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 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 -1790.9178 -272.2244 -272.2241 -272.2238 -140.8944 -95.8014 -95.7548 -95.7547 -18.3515 -17.4285 -17.4277 -11.8917 -10.4050 -10.1162 -10.1156 -9.6552 -9.6537 -9.3974 -7.5737 -7.3854 -7.3850 1.6495 1.6520 2.4243 2.9839 3.4125 3.4143 3.4906 4.7466 4.7490 4.9179 5.1954 5.2017 5.9210 5.9282 6.1441 6.2048 6.4637 6.4639 6.7955 8.0537 8.0620 8.1100 9.3138 9.8333 9.8379 11.3700 11.3799 12.3325 14.9913 15.0030 15.0045 15.6715 17.7544 17.7545 27.4567 28.8155 28.8163 29.3289 29.3515 29.3590 29.9450 30.3931 31.2884 31.2901 33.3054 33.3155 35.1477 35.9390 35.9402 36.2182 36.5705 36.5843 36.6482 37.6284 37.6287 38.3928 38.4177 38.4205 38.5251 39.8882 39.9067 41.1851 42.2710 42.2847 44.9965 46.5238 46.5281 48.4816 49.2141 49.2304 51.3688 51.3909 51.3920 55.7931 55.7989 58.9013 60.1905 61.5379 61.7116 61.7156 62.1028 62.1033 63.0616 64.1941 64.2013 64.9863 65.3841 65.3868 67.9757 67.9839 70.0913 71.2929 71.9818 71.9835 75.3101 75.3121 75.4105 75.4805 75.4817 75.8404 86.8599 87.1807 87.1813 96.3831 96.4727 96.4751 96.8114 97.0092 97.0138 275.8513 596.4234 597.8489 597.8514 64.1176 AuxInfo=1/0/N:1,3,4,2/E:(1,2,3)/rA:14nCSiCCHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s1;s2;s3;s3;s3;s4;s4;s4;/rC:1.7209,.1136,-.4601;.0995,-.0324,.4799;-.9635,1.4904,.1881;-.8238,-1.5817,-.05;2.2741,1.0102,-.1589;2.3617,-.7569,-.2803;1.5335,.1782,-1.5383;.4017,-.1322,1.9411;-1.1992,1.5937,-.8776;-.4469,2.4016,.5098;-1.9088,1.424,.7382;-1.7605,-1.694,.5073;-.2194,-2.4801,.118;-1.0691,-1.5342,-1.1176; -409.80069341 174.86200930 -584.66270270 -908.88137881 324.21867611 -0.00213804 -817.96051646 408.15982306 2.00402017 21.000009245731 21.000009245731 42.000018491462 -39.524543095430 -1.345481473477 -40.870024568907 Epsilon 9.0800 Refrac 1.4240 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM C Si H 2.0400 2.5200 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 816 GEPOL Volume 825.5427 GEPOL Surface-area 485.2695 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s 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 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 -1790.9199 -272.2250 -272.2246 -272.2244 -140.8960 -95.8029 -95.7564 -95.7562 -18.3507 -17.4285 -17.4277 -11.8923 -10.4039 -10.1157 -10.1154 -9.6543 -9.6529 -9.3976 -7.5738 -7.3861 -7.3858 1.6489 1.6512 2.4236 2.9831 3.4121 3.4138 3.4897 4.7468 4.7491 4.9178 5.1948 5.2009 5.9213 5.9282 6.1480 6.2008 6.4642 6.4644 6.7955 8.0543 8.0624 8.1076 9.3157 9.8327 9.8371 11.3695 11.3788 12.3312 14.9914 15.0039 15.0054 15.6705 17.7505 17.7507 27.4562 28.8136 28.8143 29.3307 29.3530 29.3604 29.9464 30.3938 31.2895 31.2912 33.3062 33.3159 35.1485 35.9379 35.9390 36.2174 36.5699 36.5833 36.6478 37.6285 37.6288 38.3914 38.4169 38.4197 38.5229 39.8878 39.9056 41.1848 42.2705 42.2838 44.9932 46.5275 46.5316 48.4771 49.2082 49.2237 51.3704 51.3923 51.3934 55.7905 55.7960 58.8997 60.1824 61.5363 61.7099 61.7136 62.1025 62.1029 63.0628 64.1926 64.1995 64.9823 65.3803 65.3827 67.9715 67.9791 70.0976 71.2922 71.9863 71.9880 75.3085 75.3104 75.4102 75.4801 75.4814 75.8384 86.8585 87.1794 87.1804 96.3847 96.4748 96.4771 96.8134 97.0118 97.0161 275.8364 596.4223 597.8474 597.8498 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C Si C C H H H H H H H H H H -0.677151 0.619916 -0.677191 -0.677009 0.164848 0.164788 0.163993 -0.069302 0.163985 0.164899 0.164725 0.164794 0.164687 0.164017 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C Si C C H H H H H H H H H H -0.626614 0.342729 -0.626605 -0.626553 0.170189 0.170204 0.169808 0.006532 0.169789 0.170193 0.170199 0.170180 0.170154 0.169795 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C Si C C H H H H H H H H H H 6.6772 13.3801 6.6772 6.6770 0.8352 0.8352 0.8360 1.0693 0.8360 0.8351 0.8353 0.8352 0.8353 0.8360 6.0000 14.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.6772 0.6199 -0.6772 -0.6770 0.1648 0.1648 0.1640 -0.0693 0.1640 0.1649 0.1647 0.1648 0.1647 0.1640 3.7521 3.9846 3.7521 3.7523 0.9628 0.9629 0.9631 0.9843 0.9631 0.9628 0.9629 0.9629 0.9629 0.9631 3.7521 3.9846 3.7521 3.7523 0.9628 0.9629 0.9631 0.9843 0.9631 0.9628 0.9629 0.9629 0.9629 0.9631 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9623 0.9462 0.9461 0.9505 0.9622 0.9624 0.9651 0.9505 0.9461 0.9462 0.9461 0.9462 0.9505 0 1 0 4 0 5 0 6 1 2 1 3 1 7 2 8 2 9 2 10 3 11 3 12 3 13 -409.797045745536 -0.28354 0.22046 -0.06308 0.09113 -0.07061 0.02051 -1.36372 1.05863 -0.30509 0.31221 0.79358