Orca 5.0.4 RELEASE 1 2 3 4 10s7p1d 10s7p1d 8s4p1d 4s 4s3p1d 4s3p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 P Si F F P H H H H 1 2 3 3 1 4 4 4 4 128.0298284 AuxInfo=1/0/N:3,4,2;1;5/E:(1,2);;/CRV:3.2;2*1.2/rA:9nP2Si2FFP2HHHH/rB:;s2;s2;;s1;s1;s5;s5;/rC:1.9692,.1352,-.0689;-.0288,-.8708,-.2453;-.1225,-1.5096,-1.719;.0151,-2.0488,.8499;-1.9653,.2178,.0669;1.722,.5565,1.2595;1.5454,1.359,-.6367;-1.5315,.8531,1.2541;-1.6037,1.3076,-.7606; 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 295 RIJ-ON(X) (HFX calculated with O(N)) on functions 295 RIJ-COSX (HFX calculated with COS-X)) on IntName F2H4P2Si_hess_orca HFTyp RHF Charge 0 Mult 1 NEL 66 Dim 92 ENuc 373.7843701063 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 8.693e-03 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 0.002 sec 15 14 9 9 15 1 1 1 1 128.0298284 AuxInfo=1/0/N:3,4,2;1;5/E:(1,2);;/CRV:3.2;2*1.2/rA:9nP2Si2FFP2HHHH/rB:;s2;s2;;s1;s1;s5;s5;/rC:1.9692,.1352,-.0689;-.0288,-.8708,-.2453;-.1225,-1.5096,-1.719;.0151,-2.0488,.8499;-1.9653,.2178,.0669;1.722,.5565,1.2595;1.5454,1.359,-.6367;-1.5315,.8531,1.2541;-1.6037,1.3076,-.7606; 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 0.00 108.80 120.77 137.95 180.80 182.73 257.57 278.50 413.67 544.22 711.49 713.67 741.04 771.63 885.99 989.72 1151.13 1154.65 2484.56 2486.27 2493.05 2495.24 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 0.000000 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 0.009803 -0.016658 -0.010770 0.000549 0.008374 -0.001828 0.061917 0.015767 -0.009203 -0.058568 0.018160 0.011321 -0.010627 -0.015330 0.013828 -0.162122 0.460006 -0.194290 0.139112 -0.199461 -0.502679 -0.138277 -0.362870 0.247010 0.108192 0.212530 0.367012 0.160911 -0.166934 -0.035754 0.003902 0.134918 0.033096 -0.023399 0.185604 0.010025 0.032504 0.164525 0.068233 -0.169761 -0.159237 -0.036904 0.398628 -0.238596 0.029552 0.393422 -0.020242 0.109566 -0.342116 0.102462 -0.115929 -0.458295 -0.179198 -0.187633 0.004917 0.008933 -0.029286 -0.000719 0.006548 -0.010421 0.014451 -0.039575 0.009410 -0.017107 0.032538 0.019749 -0.005728 0.002006 -0.019394 0.197917 -0.410290 0.139486 -0.107456 0.177273 0.418227 -0.171911 -0.420710 0.268201 0.176453 0.267769 0.410729 0.001454 0.046202 -0.168174 0.006988 -0.024691 0.100245 0.274975 0.101502 0.028041 -0.302288 -0.108574 0.021941 0.006174 -0.019683 0.056752 0.453122 -0.195367 -0.008493 -0.340424 0.097910 0.194751 0.153677 0.339422 -0.189117 -0.180696 -0.235607 -0.308489 0.002548 -0.020236 0.077316 -0.008645 0.049077 -0.216643 0.129602 -0.209324 -0.114691 -0.132024 0.242194 -0.003462 0.008320 -0.042312 0.190532 -0.213321 -0.197645 0.093819 0.166038 0.081765 0.176321 0.513456 0.167137 -0.104825 -0.513605 -0.116222 -0.132618 -0.253587 -0.252713 -0.067912 -0.188799 -0.004611 0.023405 0.543641 0.002593 -0.026427 0.497346 -0.011630 -0.008688 -0.230738 0.264112 0.067628 0.126611 -0.223247 -0.009657 0.123111 -0.082541 0.022851 0.137800 0.152625 -0.004666 0.135723 0.101700 0.009901 0.214988 0.079000 0.014315 0.002986 0.149640 0.030231 0.025436 -0.332065 0.248391 -0.026711 -0.207904 -0.371141 -0.216613 0.095908 0.034828 0.247305 0.232859 -0.026364 0.368100 0.090573 -0.079045 -0.293968 0.169252 0.025840 -0.330642 0.140201 0.040648 0.388661 0.211445 0.045537 -0.014473 -0.452775 -0.103118 -0.031374 0.042718 -0.409702 0.025747 -0.110767 0.380529 -0.372570 0.227507 0.063255 0.109318 0.146396 0.015384 -0.041441 0.060283 0.032681 -0.022260 0.110636 0.000039 -0.030733 0.092763 0.031930 -0.062065 -0.043869 -0.010613 0.221948 -0.004723 -0.011134 -0.018318 0.001835 0.003828 -0.018357 -0.002212 0.004739 -0.058487 0.047234 0.012736 -0.419290 -0.163145 -0.032321 -0.478007 -0.177032 -0.000014 -0.443444 0.184012 0.072843 -0.447840 0.191460 0.042998 -0.067809 -0.000710 0.010564 0.105313 -0.005141 -0.007688 -0.031080 -0.002772 -0.004844 -0.024313 -0.000943 0.003313 -0.053485 0.005181 -0.000260 0.637631 0.141611 0.073906 0.465865 0.120386 -0.082815 0.441432 -0.118417 -0.097152 0.291869 -0.067738 0.032494 0.029217 -0.009626 -0.009631 0.018551 0.019480 0.004042 -0.000551 0.014106 0.030737 -0.007502 0.018132 -0.017195 -0.049793 -0.009776 0.001607 -0.463677 -0.129488 -0.049052 -0.332116 -0.098250 0.042523 0.482814 -0.126728 -0.110721 0.580139 -0.199703 -0.004026 -0.012486 0.009265 -0.017947 0.013741 -0.003660 -0.001865 0.008918 -0.004614 -0.010065 -0.017549 -0.004097 0.005994 -0.000266 -0.002727 0.021880 -0.339605 -0.174535 -0.016481 0.547731 0.217970 0.038541 -0.464506 0.229173 0.058207 0.428007 -0.207357 -0.072447 -0.002502 0.008905 -0.022073 0.002632 -0.001022 0.001653 0.001155 0.027545 0.036274 -0.000303 -0.049780 0.032744 -0.000285 0.005537 -0.022700 -0.453981 -0.197831 -0.032006 0.471997 0.196921 0.047164 0.428037 -0.209520 -0.055556 -0.449787 0.214197 0.069367 0.011207 0.019488 0.001709 -0.013687 -0.488484 -0.106109 0.032820 0.242988 0.494766 -0.014009 0.411635 -0.348033 -0.010247 0.019449 0.004151 0.087951 -0.037460 0.024574 0.262521 0.072466 -0.035711 -0.159728 0.003945 0.052693 -0.193435 0.037437 -0.030614 0.000619 -0.002878 0.017338 -0.028002 0.098648 -0.453988 0.023294 0.144374 0.352849 0.010932 -0.278226 0.266711 0.001977 -0.003763 0.017263 0.352455 0.108641 0.024474 -0.285624 -0.133366 -0.080874 -0.319222 0.149254 0.031620 0.307760 -0.146385 -0.065894 0.000356 0.018152 0.007309 -0.011082 -0.001016 0.001943 0.002997 0.000012 -0.000819 0.002391 0.000688 -0.000651 -0.001460 -0.023514 -0.005296 0.066338 -0.415378 0.147134 0.016636 -0.179215 -0.403933 0.067054 0.468484 -0.279488 0.091150 0.306006 0.448006 0.000914 -0.021913 -0.008987 0.000838 -0.005752 -0.003800 -0.000482 0.001763 0.000932 0.000092 0.000499 0.001731 -0.002237 -0.018558 -0.003964 -0.083001 0.513925 -0.182273 -0.021660 0.221944 0.500436 0.053155 0.379588 -0.225790 0.076138 0.245766 0.361289 -0.003812 0.010178 0.008776 -0.000988 -0.000370 0.000444 0.000333 0.000015 -0.000186 0.000293 0.000099 -0.000119 -0.009065 -0.024916 0.004723 0.058742 -0.114151 -0.376416 0.064085 -0.202352 0.101592 0.104201 0.163458 0.330513 0.184377 0.614068 -0.477121 0.006034 -0.014630 -0.022227 0.000219 -0.000666 -0.000504 -0.000133 0.000111 -0.000000 -0.000008 0.000046 0.000220 -0.004075 -0.012315 0.006029 -0.128323 0.247700 0.804819 -0.063791 0.210712 -0.111341 0.023064 0.037523 0.082375 0.105417 0.347612 -0.268245 0.002965 -0.009564 0.005488 -0.000123 -0.000310 -0.000660 0.000067 0.000098 0.000171 0.000016 -0.000071 0.000210 -0.005386 -0.004398 -0.029677 0.007067 -0.011110 -0.021237 -0.100618 0.309223 -0.146830 0.252868 0.394064 0.739040 -0.083065 -0.254998 0.183525 -0.005954 0.020768 -0.021512 -0.000434 0.000497 -0.000888 0.000146 0.000062 0.000336 0.000142 -0.000268 0.000308 -0.000894 0.001405 -0.011718 -0.057834 0.108857 0.313543 0.246528 -0.755208 0.354734 0.082025 0.127910 0.236829 -0.053625 -0.172855 0.128615 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 108.80 120.77 137.95 180.80 182.73 257.57 278.50 413.67 544.22 711.49 713.67 741.04 771.63 885.99 989.72 1151.13 1154.65 2484.56 2486.27 2493.05 2495.24 0.000158 0.000698 0.004498 0.000489 0.003051 0.005311 0.003846 0.002177 0.008607 0.004635 0.000626 0.000200 0.002516 0.010341 0.006107 0.000047 0.001569 0.000346 0.000751 0.000673 0.001485 -0.000770 0.008937 -0.008791 0.000449 0.026026 0.004531 0.003613 -0.015412 0.065173 0.006089 -0.006505 0.020232 -0.004476 0.011866 -0.053763 -0.072723 -0.000283 0.004738 0.000800 0.061047 0.010902 -0.001464 -0.045675 -0.009391 0.092615 -0.001636 -0.005156 0.068070 0.000482 0.001101 0.012883 -0.019788 -0.008288 0.012189 0.006454 0.003149 0.001924 0.016739 -0.047249 -0.002866 -0.098832 -0.023766 -0.005715 0.016066 -0.076261 0.002902 -0.005470 0.002905 -0.001708 -0.037287 -0.013267 -0.003199 -0.013559 0.012316 -0.000847 -0.023617 -0.013881 -0.001196 -0.012611 -0.022645 -0.003388 0.021008 -0.032133 128.0298284 AuxInfo=1/0/N:3,4,2;1;5/E:(1,2);;/CRV:3.2;2*1.2/rA:9nP2Si2FFP2HHHH/rB:;s2;s2;;s1;s1;s5;s5;/rC:1.9692,.1352,-.0689;-.0288,-.8708,-.2453;-.1225,-1.5096,-1.719;.0151,-2.0488,.8499;-1.9653,.2178,.0669;1.722,.5565,1.2595;1.5454,1.359,-.6367;-1.5315,.8531,1.2541;-1.6037,1.3076,-.7606; -1172.89246138 373.78437011 -1546.67683149 -2371.31656161 824.63973012 -2342.97132074 1170.07885935 2.00240463 32.999817829909 32.999817829909 65.999635659818 -48.868586564749 -3.233930503528 -52.102517068276 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 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 -2115.5461 -2115.5393 -1819.0384 -683.0373 -683.0262 -185.7212 -185.7150 -152.6415 -133.7590 -133.7531 -133.7353 -133.7296 -133.7058 -133.6993 -106.2299 -106.1620 -106.1014 -36.0858 -35.6339 -20.5101 -19.7621 -17.0817 -15.5072 -14.6816 -14.5874 -13.8880 -13.5683 -12.5447 -12.3479 -11.6658 -10.5759 -9.7953 -8.1996 0.4097 0.6645 1.4547 2.1657 2.4956 2.7439 2.8987 3.8986 7.3799 8.8678 10.4647 10.9479 11.6912 12.0369 12.2745 13.2404 13.9855 14.2722 14.7111 14.8696 15.4429 15.4747 16.9247 17.6066 18.0580 19.8198 20.2761 20.3763 20.5872 21.1970 21.5462 22.2300 22.9407 25.8149 26.2178 31.0464 31.5745 32.8040 32.9637 33.3528 33.3937 33.6509 33.8838 34.2111 34.9093 35.3836 36.1845 36.4753 37.5226 38.9220 43.0282 44.4385 45.7224 47.3551 49.0411 79.0519 79.2509 890.8699 892.5695 -0.0000000 0 1 2 3 4 5 6 7 8 P Si F F P H H H H -0.317592 1.152865 -0.451062 -0.452523 -0.315924 0.097736 0.095033 0.096119 0.095347 0 1 2 3 4 5 6 7 8 P Si F F P H H H H -0.087878 0.473150 -0.245645 -0.247546 -0.086945 0.050691 0.047037 0.048653 0.048483 0 1 2 3 4 5 6 7 8 P Si F F P H H H H 15.3176 12.8471 9.4511 9.4525 15.3159 0.9023 0.9050 0.9039 0.9047 15.0000 14.0000 9.0000 9.0000 15.0000 1.0000 1.0000 1.0000 1.0000 -0.3176 1.1529 -0.4511 -0.4525 -0.3159 0.0977 0.0950 0.0961 0.0953 2.9056 3.7900 0.9770 0.9736 2.9071 0.9579 0.9584 0.9580 0.9583 2.9056 3.7900 0.9770 0.9736 2.9071 0.9579 0.9584 0.9580 0.9583 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9397 0.9356 0.9378 0.9252 0.9208 0.9409 0.9368 0.9363 0 1 0 5 0 6 1 2 1 3 1 4 4 7 4 8 -0.004301111 -1172.886796164805 0.22267 -0.19313 0.02954 6.88780 -5.87486 1.01294 1.87770 -1.61415 0.26355 1.04708 2.66147 298.15 1.00 132.06 -1172.88679616 0.04397653 0.00520698 0.00141627 0.00141627 -1172.83478012 0.00803952 0.04397653 0.05201605 -1172.83478012 0.00094421 -1172.83383591 0.00000000 0.00928164 0.01345778 0.01926511 0.04200453 -1172.83383591 -0.04200453 -1172.87584044 0.01095573