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 F Si F F C H H H 1 2 1 1 3 4 4 4 97.09140959999999 AuxInfo=1/0/N:5,1,3,4,2/E:(2,3,4)/rA:8nFSiFFCHHH/rB:s1;s2;s2;s2;s5;s5;s5;/rC:1.462,-.5245,1.3512;.8488,-.0146,-.0343;1.3985,-.9863,-1.1779;1.441,1.444,-.3144;-.9913,.0143,.0291;-1.4248,.3743,-.9033;-1.3366,.671,.8276;-1.3976,-.9783,.2218; 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 280 RIJ-ON(X) (HFX calculated with O(N)) on functions 280 RIJ-COSX (HFX calculated with COS-X)) on IntName CF3H3Si_hess_orca HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 84 ENuc 260.9471053741 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) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 Smallest eigenvalue 1.955e-02 Time for diagonalization 0.001 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 0.003 sec 9 14 9 9 6 1 1 1 97.09140959999999 AuxInfo=1/0/N:5,1,3,4,2/E:(2,3,4)/rA:8nFSiFFCHHH/rB:s1;s2;s2;s2;s5;s5;s5;/rC:1.462,-.5245,1.3512;.8488,-.0146,-.0343;1.3985,-.9863,-1.1779;1.441,1.444,-.3144;-.9913,.0143,.0291;-1.4248,.3743,-.9033;-1.3366,.671,.8276;-1.3976,-.9783,.2218; 0 1 Freq RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 0.00 0.00 0.00 0.00 0.00 0.00 143.52 216.25 220.16 318.29 321.42 380.97 701.94 833.97 835.08 914.55 1014.81 1016.45 1388.53 1513.23 1513.32 3131.24 3219.74 3224.55 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000857 -0.019280 -0.006244 0.000067 -0.001282 0.000072 0.000965 0.016378 -0.014546 -0.000462 0.002858 0.020373 0.000304 0.001828 0.000446 -0.016922 -0.536496 -0.199363 -0.003947 0.448111 -0.368494 0.022051 0.103143 0.568407 -0.138837 -0.130485 -0.020717 -0.003001 -0.036883 -0.046693 0.269273 0.027437 0.031606 -0.134070 0.002103 -0.129762 0.008583 0.176321 0.212758 -0.170876 0.299861 0.346885 0.386436 0.254216 0.319425 -0.165727 0.275164 0.339996 0.227670 -0.060701 -0.068210 0.000912 -0.047062 0.038063 0.003488 -0.112657 0.095267 -0.230282 0.055540 0.072072 -0.002321 0.211989 -0.175962 0.317575 0.336872 -0.281544 -0.002967 0.336908 -0.278893 -0.328867 0.332074 -0.271737 -0.055579 -0.172357 -0.251802 -0.000171 0.205213 -0.117659 -0.012684 -0.261619 0.279898 0.067344 0.237826 0.088649 0.001238 -0.101396 0.053116 -0.355543 -0.285348 0.152640 -0.083029 -0.256989 0.143284 0.445921 -0.270427 0.149195 -0.037476 0.328042 -0.045670 -0.012905 -0.116918 -0.205047 0.065287 -0.198151 -0.126931 -0.009423 -0.017552 0.369746 -0.001224 0.057059 0.099835 -0.294310 0.171539 0.284263 0.473155 0.134499 0.248895 -0.151248 0.154490 0.274844 0.238819 0.065820 -0.218225 -0.281370 0.005871 0.010989 0.242748 0.148828 0.169811 0.239900 -0.226352 0.026474 -0.386524 0.004394 0.008274 -0.375140 -0.000882 -0.000384 -0.397256 0.005572 0.003609 -0.379711 -0.000057 0.005495 -0.061430 0.063842 -0.174647 -0.113164 0.001642 0.003376 -0.056888 0.127374 0.148813 -0.061135 -0.187876 0.034897 0.428463 -0.008031 -0.019250 0.462747 0.002263 -0.022207 0.496313 0.000136 -0.004931 0.470812 -0.015380 -0.008361 -0.029811 0.021907 -0.040208 0.002731 0.007550 0.012846 0.039501 -0.041522 -0.046850 -0.016864 -0.024827 0.012939 0.007398 0.080671 0.133644 0.450611 -0.182542 -0.186905 -0.733597 -0.047624 -0.107058 0.253964 -0.103855 -0.259484 -0.034907 0.013291 -0.049980 0.000147 -0.013087 0.008057 -0.006722 0.001015 0.013724 0.040872 0.060499 -0.008957 0.001112 -0.134083 0.080382 0.576246 0.196389 -0.075470 0.110052 0.222379 -0.161725 -0.689367 0.133698 -0.092953 -0.128899 0.086739 -0.235155 0.408680 0.000363 -0.007739 -0.119871 0.165614 0.194206 -0.128782 -0.254443 0.048622 -0.254581 -0.001677 -0.001199 -0.443468 0.004485 0.074352 -0.361109 -0.018431 -0.014488 -0.433199 0.063201 0.025454 -0.134071 0.121765 -0.332513 0.006251 -0.127337 0.398064 0.063768 -0.110731 -0.155850 0.061046 0.160461 -0.047875 -0.002044 0.041288 -0.128928 -0.545304 -0.014285 0.130397 0.300889 -0.151545 0.179432 0.269073 -0.010349 0.241749 -0.006191 0.024838 -0.008531 -0.001209 -0.401775 -0.128229 -0.104604 0.209658 0.230381 0.114470 0.307916 -0.048884 -0.000051 0.128179 0.041068 -0.041380 -0.268502 -0.091809 -0.465893 -0.163401 0.050054 0.472311 -0.123713 -0.134652 0.002719 -0.001364 0.003720 -0.013206 0.000121 0.000091 0.002666 -0.002625 -0.003054 0.002704 0.003895 -0.000717 0.147411 -0.002664 -0.006186 -0.501566 -0.075454 0.256195 -0.528995 -0.148634 -0.166363 -0.510425 0.254227 -0.017699 0.000310 0.000886 -0.000435 0.000015 -0.005403 0.004380 0.000027 0.001063 -0.000857 -0.000337 0.000616 -0.000782 0.001013 -0.044371 0.036665 -0.272439 0.293390 0.281296 -0.013098 0.554172 -0.461878 0.273050 -0.216650 -0.339267 0.000210 -0.001022 -0.000807 0.000085 0.004636 0.005533 -0.000393 -0.000638 -0.000731 0.000187 -0.000635 -0.001146 0.003263 0.036362 0.044152 -0.188989 -0.610430 -0.123419 0.346311 0.108102 0.116715 -0.198627 -0.016888 -0.622984 0.000067 -0.000033 0.000099 -0.000898 -0.000001 -0.000007 0.000055 -0.000064 -0.000075 0.000064 0.000103 -0.000015 0.052099 -0.002072 -0.004939 -0.213394 0.185203 -0.482182 -0.181608 0.362996 0.440723 -0.204264 -0.523585 0.100346 -0.000053 -0.000042 -0.000080 -0.000029 0.000540 0.000439 0.000158 -0.000134 -0.000135 -0.000109 -0.000127 -0.000028 0.005621 0.070934 0.057923 -0.113674 0.107347 -0.234356 0.256608 -0.466756 -0.572512 -0.209021 -0.495136 0.109019 0.000153 -0.000081 0.000157 0.000023 0.000423 -0.000517 -0.000030 -0.000025 0.000068 -0.000122 -0.000134 0.000071 -0.003025 0.058300 -0.071047 0.316077 -0.250576 0.663500 -0.048079 0.099832 0.095723 -0.232621 -0.551198 0.096153 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 143.52 216.25 220.16 318.29 321.42 380.97 701.94 833.97 835.08 914.55 1014.81 1016.45 1388.53 1513.23 1513.32 3131.24 3219.74 3224.55 0.000001 0.000023 0.000022 0.003221 0.003196 0.010547 0.000322 0.000262 0.000244 0.011668 0.013176 0.013183 0.002857 0.000314 0.000312 0.000006 0.000010 0.000009 0.000327 -0.000675 -0.000006 -0.000123 0.003425 0.003412 0.000082 0.003329 -0.003230 0.000127 0.049111 -0.028452 -0.003892 -0.027845 -0.049049 -0.102625 0.001921 0.003361 -0.017917 0.000500 0.000517 0.001752 -0.008454 -0.013689 0.000188 0.013474 -0.007894 0.108004 0.000461 -0.001569 0.001705 -0.035005 0.109304 -0.000312 -0.109404 -0.034845 -0.053387 0.001042 0.002420 -0.000351 0.013708 -0.011219 -0.001069 -0.011266 -0.013557 -0.002471 -0.000059 -0.000071 0.000153 0.002482 0.002027 -0.000068 0.001864 -0.002258 97.09140959999999 AuxInfo=1/0/N:5,1,3,4,2/E:(2,3,4)/rA:8nFSiFFCHHH/rB:s1;s2;s2;s2;s5;s5;s5;/rC:1.462,-.5245,1.3512;.8488,-.0146,-.0343;1.3985,-.9863,-1.1779;1.441,1.444,-.3144;-.9913,.0143,.0291;-1.4248,.3743,-.9033;-1.3366,.671,.8276;-1.3976,-.9783,.2218; -628.15641715 260.94710537 -889.10352252 -1391.96892240 502.86539988 -1253.40858942 625.25217227 2.00464492 25.000022843141 25.000022843141 50.000045686282 -31.890944933446 -2.366757791219 -34.257702724665 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 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 -1819.6640 -683.1094 -683.0947 -683.0875 -284.3907 -153.0943 -106.6803 -106.6793 -106.5661 -36.4552 -35.7187 -35.7051 -22.2063 -17.6863 -15.7969 -15.7884 -15.0513 -14.2988 -14.2884 -13.8234 -13.8154 -13.2173 -13.0098 -13.0082 -11.4918 2.2691 3.0933 3.1257 4.2508 5.4297 5.4550 6.3593 8.3224 12.1689 12.2728 12.2897 13.5429 13.9598 13.9783 17.3004 17.3947 21.6593 21.6710 22.9075 27.0177 27.0277 28.5257 31.2194 32.1482 32.1836 32.5065 33.3972 33.4676 33.5082 33.6452 33.8656 33.8808 34.2101 34.2535 35.7121 36.6414 36.6675 38.9497 39.5202 39.5714 39.6909 43.6576 43.7160 47.5717 48.1889 48.2822 49.9016 51.6695 51.8455 59.8216 64.0742 64.1686 80.0450 80.0964 80.9924 372.5968 891.5288 892.8143 892.8559 0.0000000 0 1 2 3 4 5 6 7 F Si F F C H H H -0.456550 1.567674 -0.456134 -0.456411 -0.990919 0.264400 0.263906 0.264033 0 1 2 3 4 5 6 7 F Si F F C H H H -0.226019 0.748478 -0.225109 -0.225976 -0.563804 0.163846 0.164584 0.164000 0 1 2 3 4 5 6 7 F Si F F C H H H 9.4565 12.4323 9.4561 9.4564 6.9909 0.7356 0.7361 0.7360 9.0000 14.0000 9.0000 9.0000 6.0000 1.0000 1.0000 1.0000 -0.4565 1.5677 -0.4561 -0.4564 -0.9909 0.2644 0.2639 0.2640 0.9688 3.7752 0.9701 0.9692 3.6965 0.8959 0.8957 0.8958 0.9688 3.7752 0.9701 0.9692 3.6965 0.8959 0.8957 0.8958 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9245 0.9264 0.9250 0.9701 0.8973 0.8967 0.8971 0 1 1 2 1 3 1 4 4 5 4 6 4 7 -0.002437993 -628.144063038764 -7.91613 7.00634 -0.90979 0.12530 -0.11253 0.01277 0.26914 -0.24883 0.02030 0.91010 2.31330 298.15 1.00 100.11 -628.14406304 0.04763198 0.00322797 0.00141627 0.00141627 -628.09037055 0.00606051 0.04763198 0.05369249 -628.09037055 0.00094421 -628.08942634 0.00000000 0.00539074 0.01246974 0.01887287 0.03673335 -628.08942634 -0.03673335 -628.12615969 0.01790335