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 N Si F F N H H H H 1 2 3 3 1 4 4 4 4 94.09570639999998 AuxInfo=1/0/N:3,4,1,5,2/E:(1,2)(3,4)/rA:9nNSiFFNHHHH/rB:s1;s2;s2;s2;s1;s1;s5;s5;/rC:-1.1048,-.9385,.1135;-.2043,.4895,.2729;-.4191,1.355,1.6133;-.7624,1.4586,-.8852;1.4503,.1165,.2484;-2.0384,-.9454,-.2584;-.905,-1.7553,.6631;1.8404,-.4962,-.4458;2.1434,.7155,.6617; 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 291 RIJ-ON(X) (HFX calculated with O(N)) on functions 291 RIJ-COSX (HFX calculated with COS-X)) on IntName F2H4N2Si_hess_orca HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 86 ENuc 263.9579087023 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 2.309e-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 0.002 sec 7 14 9 9 7 1 1 1 1 94.09570639999998 AuxInfo=1/0/N:3,4,1,5,2/E:(1,2)(3,4)/rA:9nNSiFFNHHHH/rB:s1;s2;s2;s2;s1;s1;s5;s5;/rC:-1.1048,-.9385,.1135;-.2043,.4895,.2729;-.4191,1.355,1.6133;-.7624,1.4586,-.8852;1.4503,.1165,.2484;-2.0384,-.9454,-.2584;-.905,-1.7553,.6631;1.8404,-.4962,-.4458;2.1434,.7155,.6617; 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 0.00 217.63 230.49 263.39 341.50 346.85 367.23 392.61 404.04 439.71 774.74 835.64 861.78 943.31 1005.57 1018.49 1655.16 1659.55 3692.31 3694.42 3791.65 3794.07 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.186726 0.094462 0.108805 0.007456 -0.017065 -0.000987 -0.004553 -0.165471 0.092335 0.113459 -0.095644 -0.118313 0.057482 0.214773 -0.078385 -0.108275 0.237835 -0.092534 -0.487229 0.146326 0.293370 0.210295 0.473997 -0.219971 -0.079161 0.241537 0.113538 0.069320 -0.051213 0.150415 -0.005302 0.018552 0.002636 -0.200087 -0.043975 0.007511 0.167824 0.109531 0.000595 -0.020204 -0.058684 -0.164791 -0.070859 -0.139869 0.504370 0.274519 0.042971 0.220513 -0.253283 -0.168675 -0.202497 0.122901 0.040240 -0.548848 -0.017208 -0.007074 0.039809 -0.020067 -0.005451 -0.024967 0.023442 -0.007457 -0.016615 0.016953 0.026373 -0.015898 -0.014708 -0.012711 0.031808 -0.175839 -0.069065 0.443039 0.396733 -0.135843 -0.302425 0.154418 0.422791 -0.257917 -0.133999 -0.147568 0.430548 -0.012147 0.043925 -0.102707 0.007021 -0.001842 0.127207 -0.055511 0.120375 0.046975 0.049281 -0.135767 0.002699 0.003885 -0.027265 -0.112595 0.024984 0.124735 -0.196038 0.096389 -0.247711 -0.582962 -0.179251 0.312280 -0.520975 0.094476 -0.079391 -0.188820 -0.190922 -0.026899 0.025616 0.084312 -0.190534 -0.009334 -0.105642 0.107647 -0.249638 0.017366 0.080501 0.273238 0.158828 0.110359 -0.034588 -0.231998 0.325508 0.115023 -0.350125 -0.219036 -0.207798 0.394699 0.120210 0.092731 -0.052061 0.376377 -0.059999 0.020719 0.096932 -0.038988 0.103484 0.046307 -0.009011 -0.112518 -0.033651 0.010000 -0.107453 -0.063117 0.001531 0.078489 -0.057448 -0.033835 -0.205117 0.419975 0.507554 -0.130924 0.180304 0.145054 0.038594 -0.166171 0.041765 0.181320 -0.449218 0.351304 0.031184 -0.065216 -0.136991 -0.025049 -0.011217 0.016171 0.041297 0.027132 0.012727 0.017657 -0.012076 -0.003238 -0.018118 -0.004998 0.056304 -0.265322 0.248333 0.577717 -0.210153 0.207109 0.372173 -0.033959 0.227398 -0.163844 -0.085322 0.321629 -0.294231 -0.019997 0.093068 0.070794 0.049377 0.026365 -0.039242 -0.032358 -0.057865 -0.013847 -0.081093 0.005355 -0.017928 0.065213 -0.133726 0.145345 0.081848 0.024289 -0.170977 0.079843 -0.042827 -0.175837 -0.029023 0.365307 -0.364722 0.001465 0.473260 -0.599616 0.043531 -0.035473 0.014677 0.001588 -0.002154 -0.001024 -0.021004 0.027398 -0.025871 -0.004956 0.030514 0.031000 -0.004523 -0.057872 -0.018339 0.185623 -0.108068 -0.342774 -0.268627 0.193281 0.472057 0.014927 0.415630 -0.429139 -0.028930 -0.235190 0.282616 0.170621 0.292758 0.013093 -0.007995 0.021663 0.001891 0.045743 -0.162310 -0.249256 0.100275 -0.184893 0.213951 -0.330783 0.084588 0.026378 0.168427 0.217058 0.044255 0.264141 0.366626 0.076662 -0.465131 0.080544 -0.036117 -0.271120 0.032458 -0.020543 -0.037437 0.076348 -0.052910 -0.006464 0.001072 -0.028678 -0.024131 0.039594 0.056436 0.015781 -0.056372 0.049804 0.027341 -0.065763 -0.062734 -0.035986 -0.467253 -0.023984 0.356415 0.347246 0.217470 0.484763 -0.025639 0.166855 -0.327421 0.284913 0.043373 -0.108314 -0.012213 -0.052247 -0.010725 0.027149 0.003404 0.013496 -0.019861 -0.040374 0.006917 -0.027193 0.033144 0.085905 0.064445 0.060202 -0.135516 -0.522504 0.038056 0.284148 0.222307 0.169617 -0.405133 -0.016388 -0.157677 0.481988 -0.278849 -0.119119 -0.129371 -0.229400 0.026100 0.204741 0.114642 -0.284018 -0.036477 0.116410 0.203689 0.070957 -0.138969 0.175709 -0.250163 0.059569 0.054484 -0.113850 -0.093170 -0.039900 -0.305958 -0.407877 -0.171795 -0.502145 0.095532 -0.116292 -0.158673 -0.003636 -0.028761 -0.026178 -0.175343 0.019038 -0.128761 0.282394 0.021331 0.023457 -0.097463 -0.130311 0.066522 -0.111134 0.118354 0.156651 -0.099207 -0.043672 -0.030164 0.175753 -0.017184 -0.414152 -0.401569 -0.177718 0.586874 -0.016725 0.125147 -0.063752 0.120763 0.043077 -0.148765 -0.134088 -0.055950 0.226970 0.087666 0.201980 0.004416 -0.083712 -0.132035 -0.061220 0.075105 -0.107055 -0.191481 -0.011695 -0.045432 -0.167820 -0.576647 -0.000622 0.070152 0.000981 0.092985 0.104083 0.030217 0.105782 -0.531903 0.290774 0.089030 0.043080 0.057383 -0.001243 -0.008232 -0.003800 -0.002819 0.000367 -0.000230 0.000020 -0.000059 0.000658 -0.000153 0.063299 -0.007616 -0.007447 -0.046607 -0.479261 0.209637 -0.474685 -0.175090 -0.142072 -0.419644 -0.172513 -0.121337 -0.313712 0.233118 0.255573 -0.035843 -0.049448 0.002952 -0.003978 0.008157 0.000587 0.000528 -0.001789 -0.002000 0.001049 -0.001862 0.001651 0.067436 -0.008966 -0.010201 0.043356 0.434368 -0.185266 0.421338 0.150539 0.119631 -0.463802 -0.197522 -0.129381 -0.358799 0.265839 0.285972 -0.011504 -0.013065 0.002152 0.000691 -0.000098 0.000267 0.000104 0.000003 -0.000078 0.000174 -0.000029 0.000009 -0.052522 0.001329 0.011666 0.206533 -0.001099 0.086499 -0.047969 0.176444 -0.118687 0.247260 -0.413627 -0.456087 0.459388 0.404577 0.290131 0.036253 0.039500 -0.005945 -0.000029 -0.000713 -0.000205 -0.000049 -0.000172 -0.000085 0.000044 -0.000125 0.000090 -0.017605 0.000051 0.003544 -0.635356 0.003095 -0.264690 0.142961 -0.528923 0.354007 0.080191 -0.133960 -0.147145 0.153973 0.135643 0.096782 -0.011478 0.008844 -0.009628 0.000018 0.000311 0.000204 0.000067 -0.000070 -0.000103 -0.000010 0.000018 0.000041 0.014001 0.058920 0.053972 0.129925 0.002693 0.050967 0.029758 -0.127213 0.083907 0.278696 -0.425597 -0.478446 -0.475010 -0.399212 -0.277134 0.054119 -0.040445 0.044957 0.000288 -0.000104 0.000265 0.000041 -0.000056 -0.000006 -0.000015 0.000130 -0.000079 0.003139 0.012575 0.011554 -0.623738 -0.013655 -0.247501 -0.134912 0.578694 -0.382012 0.058500 -0.089203 -0.100441 -0.104016 -0.087062 -0.061092 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 217.63 230.49 263.39 341.50 346.85 367.23 392.61 404.04 439.71 774.74 835.64 861.78 943.31 1005.57 1018.49 1655.16 1659.55 3692.31 3694.42 3791.65 3794.07 0.002260 0.000360 0.000317 0.001104 0.003176 0.016823 0.030791 0.039810 0.002675 0.000290 0.000507 0.000109 0.012492 0.015475 0.016213 0.005083 0.001665 0.001075 0.000492 0.000765 0.000859 -0.018600 0.043589 0.003804 -0.007826 0.017147 0.002220 0.016149 0.007251 0.001987 0.007108 0.006336 -0.031826 0.023556 -0.050733 -0.006874 0.058703 0.030018 0.111695 -0.088663 0.127862 0.081122 0.021439 0.096134 -0.173518 -0.018906 0.048111 -0.001632 -0.006349 0.015751 0.001271 0.020767 0.008198 0.002962 0.003388 -0.009796 -0.001198 0.058395 0.033699 -0.089145 -0.051588 0.112867 0.008665 0.093650 0.036635 0.078108 -0.063799 -0.030393 0.009450 -0.019137 0.035727 0.004763 0.032109 0.005283 -0.004006 -0.009012 -0.020268 -0.000267 -0.000435 -0.023011 -0.015344 -0.019230 0.009912 -0.019781 94.09570639999998 AuxInfo=1/0/N:3,4,1,5,2/E:(1,2)(3,4)/rA:9nNSiFFNHHHH/rB:s1;s2;s2;s2;s1;s1;s5;s5;/rC:-1.1048,-.9385,.1135;-.2043,.4895,.2729;-.4191,1.355,1.6133;-.7624,1.4586,-.8852;1.4503,.1165,.2484;-2.0384,-.9454,-.2584;-.905,-1.7553,.6631;1.8404,-.4962,-.4458;2.1434,.7155,.6617; -600.33234654 263.95790870 -864.29025524 -1357.69558591 493.40533067 -1197.88046632 597.54811978 2.00465942 24.999954916990 24.999954916990 49.999909833981 -30.978201829814 -2.355372040852 -33.333573870667 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 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 -1818.4792 -682.1184 -682.1013 -397.7940 -397.7928 -151.9129 -105.5075 -105.4701 -105.4261 -35.2597 -34.6960 -26.0724 -25.4819 -17.0190 -15.5022 -15.4643 -14.4917 -14.4262 -14.0633 -13.0936 -12.8125 -12.5315 -12.2307 -8.9603 -8.8624 2.5738 4.0434 4.3223 4.4140 5.4348 5.7329 6.5436 6.8306 8.5468 12.5879 13.3738 13.7734 14.8861 16.4675 19.3637 20.1570 22.6534 22.8723 24.4062 25.5678 26.7966 26.9640 27.4749 27.6081 28.0097 29.1414 30.9745 33.0105 34.0424 34.5583 34.6650 35.2390 35.4441 35.7884 36.0198 36.3174 37.6975 38.9657 39.4321 41.7424 42.6488 43.5313 45.2174 46.3870 47.6298 50.2475 50.9924 55.0171 55.7443 60.8762 63.0507 64.5450 66.2787 68.7053 71.6286 80.4305 81.8119 517.7139 518.7237 892.7835 892.9615 0.0000000 0 1 2 3 4 5 6 7 8 N Si F F N H H H H -0.942942 1.380014 -0.471701 -0.472300 -0.942644 0.363825 0.360981 0.361209 0.363558 0 1 2 3 4 5 6 7 8 N Si F F N H H H H -0.554213 0.598401 -0.249543 -0.250142 -0.554364 0.253015 0.251870 0.252162 0.252812 0 1 2 3 4 5 6 7 8 N Si F F N H H H H 7.9429 12.6200 9.4717 9.4723 7.9426 0.6362 0.6390 0.6388 0.6364 7.0000 14.0000 9.0000 9.0000 7.0000 1.0000 1.0000 1.0000 1.0000 -0.9429 1.3800 -0.4717 -0.4723 -0.9426 0.3638 0.3610 0.3612 0.3636 2.8115 4.0570 0.9429 0.9417 2.8117 0.8411 0.8431 0.8429 0.8412 2.8115 4.0570 0.9429 0.9417 2.8117 0.8411 0.8431 0.8429 0.8412 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1097 0.8312 0.8328 0.9020 0.9007 1.1101 0.8326 0.8312 0 1 0 5 0 6 1 2 1 3 1 4 4 7 4 8 -0.003073972 -600.320479822014 2.50552 -2.09480 0.41071 -5.97192 4.99986 -0.97206 -0.61966 0.51396 -0.10570 1.06055 2.69570 298.15 1.00 98.13 -600.32047982 0.06089575 0.00382753 0.00141627 0.00141627 -600.25292400 0.00666007 0.06089575 0.06755582 -600.25292400 0.00094421 -600.25197979 0.00000000 0.00600797 0.01244849 0.01884448 0.03730093 -600.25197979 -0.03730093 -600.28928073 0.03119909