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:1.9754,.1239,-.0552;-.0281,-.8688,-.2442;-.0786,-1.5123,-1.7178;-.0381,-2.0404,.8587;-1.9675,.2222,.0364;1.7009,.6441,1.2316;1.5821,1.3076,-.7219;-1.5886,.7525,1.2919;-1.5575,1.371,-.6798; 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_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 66 Dim 92 ENuc 373.7732346571 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 8.743e-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 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_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 66 Dim 92 ENuc 373.7843702112 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 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 0.003 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:1.9754,.1239,-.0552;-.0281,-.8688,-.2442;-.0786,-1.5123,-1.7178;-.0381,-2.0404,.8587;-1.9675,.2222,.0364;1.7009,.6441,1.2316;1.5821,1.3076,-.7219;-1.5886,.7525,1.2919;-1.5575,1.371,-.6798; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 128.0298284 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:1.9751,.1234,-.0528;-.0281,-.8693,-.244;-.0796,-1.5095,-1.7191;-.0367,-2.0433,.8565;-1.9671,.2216,.0396;1.6978,.6453,1.233;1.5831,1.3065,-.722;-1.5843,.7574,1.2918;-1.5602,1.3678,-.683; 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:1.9742,.1243,-.0537;-.0281,-.8699,-.2446;-.0833,-1.5098,-1.7199;-.0321,-2.0439,.8559;-1.9664,.2213,.0423;1.6986,.638,1.2362;1.5789,1.311,-.7154;-1.5785,.766,1.2895;-1.5633,1.3629,-.6904; 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:1.9712,.1286,-.0597;-.0283,-.8714,-.2465;-.0972,-1.5121,-1.7213;-.0148,-2.0445,.8551;-1.9644,.2204,.0512;1.706,.6068,1.2468;1.5617,1.3301,-.6865;-1.5584,.7979,1.2784;-1.5758,1.3442,-.7177; 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:1.9669,.1359,-.0683;-.0285,-.8726,-.2481;-.1208,-1.5116,-1.7228;.014,-2.0471,.8515;-1.9618,.2185,.0691;1.7203,.5537,1.2629;1.5366,1.3602,-.6347;-1.5227,.8561,1.2547;-1.6041,1.3069,-.7644; 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:1.9686,.1335,-.0651;-.0284,-.8721,-.2469;-.1147,-1.5106,-1.7219;.0062,-2.0478,.8515;-1.9631,.2188,.0642;1.7145,.5708,1.2577;1.5463,1.3507,-.6509;-1.5336,.8393,1.2616;-1.5959,1.3174,-.7503; 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:1.969,.1342,-.0661;-.0285,-.8716,-.246;-.1185,-1.5094,-1.7206;.0104,-2.0491,.8502;-1.964,.2183,.066;1.7163,.5653,1.2583;1.5468,1.3538,-.6449;-1.5318,.8459,1.2579;-1.5997,1.3125,-.7548; 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:1.9691,.135,-.0681;-.0287,-.8711,-.2456;-.1217,-1.5096,-1.7195;.0141,-2.049,.8499;-1.9648,.218,.0669;1.7201,.5586,1.2592;1.5456,1.3577,-.6385;-1.531,.8515,1.2548;-1.6027,1.3087,-.7592; -1172.886806200592 -1172.886818048802 -1172.886821700877 -1172.886816150408 -1172.886779862846 -1172.886804991980 -1172.886806010637 -1172.886798942889 0 1 2 3 4 5 6 7 8 P Si F F P H H H H -0.087231 0.472656 -0.245728 -0.247563 -0.086768 0.049782 0.047781 0.049524 0.047547 0 1 2 3 4 5 6 7 8 P Si F F P H H H H 15.3172 12.8472 9.4511 9.4526 15.3159 0.9027 0.9048 0.9033 0.9052 15.0000 14.0000 9.0000 9.0000 15.0000 1.0000 1.0000 1.0000 1.0000 -0.3172 1.1528 -0.4511 -0.4526 -0.3159 0.0973 0.0952 0.0967 0.0948 2.9067 3.7901 0.9769 0.9735 2.9073 0.9579 0.9584 0.9579 0.9584 2.9067 3.7901 0.9769 0.9735 2.9073 0.9579 0.9584 0.9579 0.9584 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9402 0.9362 0.9372 0.9251 0.9207 0.9409 0.9363 0.9371 0 1 0 5 0 6 1 2 1 3 1 4 4 7 4 8 -0.0000000 0 1 2 3 4 5 6 7 8 P Si F F P H H H H -0.317193 1.152814 -0.451064 -0.452606 -0.315946 0.097343 0.095225 0.096654 0.094774 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 -2115.5455 -2115.5360 -1819.0346 -683.0321 -683.0259 -185.7209 -185.7124 -152.6381 -133.7590 -133.7502 -133.7355 -133.7263 -133.7051 -133.6971 -106.2264 -106.1592 -106.0973 -36.0828 -35.6325 -20.5057 -19.7649 -17.0795 -15.5062 -14.6808 -14.5844 -13.8872 -13.5679 -12.5488 -12.3466 -11.6621 -10.5734 -9.7906 -8.2015 0.3979 0.6639 1.4774 2.1702 2.5091 2.7249 2.8976 3.9109 7.3733 8.8566 10.4589 10.9564 11.7338 12.0023 12.2779 13.2223 13.9902 14.2745 14.7309 14.8886 15.4403 15.4745 16.9455 17.5997 18.0645 19.8231 20.2795 20.4245 20.6108 21.1238 21.5802 22.2112 22.9148 25.7898 26.2461 31.0728 31.5990 32.8089 32.9881 33.3525 33.3893 33.6603 33.8841 34.1948 34.9125 35.3487 36.1871 36.4916 37.5253 38.8980 43.0492 44.4404 45.7541 47.3567 49.0755 79.0716 79.2329 890.8641 892.5842 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; -1172.89244917 373.77323466 -1546.66568382 -2371.29847591 824.63279209 -2342.97356800 1170.08111883 2.00240268 32.999706805621 32.999706805621 65.999413611243 -48.868803821488 -3.233922786707 -52.102726608195 -0.004295182 -0.004295649 -0.004296717 -0.004300174 -0.004304871 -0.004303102 -0.004302447 -0.004301694 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 -2115.5394 -1819.0386 -683.0375 -683.0260 -185.7212 -185.7150 -152.6417 -133.7590 -133.7531 -133.7353 -133.7297 -133.7058 -133.6993 -106.2301 -106.1622 -106.1015 -36.0858 -35.6339 -20.5101 -19.7621 -17.0818 -15.5073 -14.6817 -14.5874 -13.8881 -13.5683 -12.5447 -12.3480 -11.6658 -10.5760 -9.7953 -8.1996 0.4097 0.6645 1.4546 2.1657 2.4955 2.7438 2.8987 3.8985 7.3799 8.8677 10.4647 10.9478 11.6911 12.0369 12.2744 13.2403 13.9855 14.2721 14.7110 14.8695 15.4429 15.4746 16.9247 17.6066 18.0580 19.8198 20.2760 20.3762 20.5871 21.1970 21.5462 22.2299 22.9407 25.8149 26.2177 31.0464 31.5745 32.8040 32.9637 33.3528 33.3937 33.6508 33.8838 34.2111 34.9093 35.3835 36.1845 36.4752 37.5226 38.9220 43.0282 44.4384 45.7224 47.3551 49.0411 79.0519 79.2508 890.8699 892.5694 -0.0000000 0 1 2 3 4 5 6 7 8 P Si F F P H H H H -0.317593 1.152882 -0.451060 -0.452533 -0.315926 0.097736 0.095030 0.096117 0.095347 0 1 2 3 4 5 6 7 8 P Si F F P H H H H -0.087881 0.473163 -0.245643 -0.247553 -0.086948 0.050692 0.047036 0.048651 0.048484 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 0.9735 2.9071 0.9579 0.9584 0.9580 0.9583 2.9056 3.7900 0.9770 0.9735 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 -1172.886796172646 0.22267 -0.19312 0.02956 6.88780 -5.87490 1.01291 1.87770 -1.61417 0.26353 1.04705 2.66138