Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 14s10p6d 8s4p1d 4s 4s2p1d 5s4p3d 4s2p1d 2s 0 1 2 3 4 5 6 7 F Se F F C H H H 1 2 1 1 3 4 4 4 147.96590959999997 AuxInfo=1/0/N:5,1,3,4,2/E:(2,3,4)/rA:8nFSeFFCHHH/rB:s1;s2;s2;s2;s5;s5;s5;/rC:1.1482,1.6929,-.1451;.9521,-.0467,-.5522;1.7541,-.3474,.9311;.7011,-1.8254,-.6007;-.8911,.112,.0054;-.9251,-.0109,1.0888;-1.264,1.0977,-.2595;-1.4753,-.6724,-.4676; 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 287 RIJ-ON(X) (HFX calculated with O(N)) on functions 287 RIJ-COSX (HFX calculated with COS-X)) on IntName CF3H3Se_hess_orca HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 98 ENuc 456.2151780515 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 1.151e-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 34 9 9 6 1 1 1 147.96590959999997 AuxInfo=1/0/N:5,1,3,4,2/E:(2,3,4)/rA:8nFSeFFCHHH/rB:s1;s2;s2;s2;s5;s5;s5;/rC:1.1482,1.6929,-.1451;.9521,-.0467,-.5522;1.7541,-.3474,.9311;.7011,-1.8254,-.6007;-.8911,.112,.0054;-.9251,-.0109,1.0888;-1.264,1.0977,-.2595;-1.4753,-.6724,-.4676; 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 25.76 179.42 270.02 330.78 339.10 379.93 588.00 632.50 655.25 757.60 969.91 1021.53 1395.46 1502.82 1515.68 3140.13 3247.72 3276.69 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.019427 0.003279 -0.022376 0.000517 0.004394 0.000347 0.004025 0.015783 0.000766 -0.020043 0.002390 0.027365 -0.005991 -0.041886 -0.008060 -0.081040 -0.650271 -0.079330 0.109266 0.134367 0.496568 -0.061587 0.266490 -0.456857 -0.111722 -0.054129 0.244847 -0.003573 0.001568 -0.011502 0.305443 -0.014365 -0.182567 -0.102008 0.015140 0.251189 -0.091975 0.056051 -0.320981 -0.339483 0.119048 -0.321294 -0.006957 0.052803 -0.455355 -0.006276 0.042978 -0.405679 -0.563133 0.171734 -0.264931 0.199365 -0.039071 0.106562 0.181238 -0.050591 0.109432 -0.563049 0.044629 -0.272905 0.147114 -0.004953 -0.019023 0.111205 -0.010718 -0.018072 0.177163 0.003881 -0.005431 0.151320 0.002053 -0.022954 -0.155490 -0.009859 0.025747 -0.006284 -0.046491 -0.008422 -0.005856 -0.014057 -0.002100 0.152725 -0.039690 -0.023620 0.041442 0.305686 0.041397 0.030348 0.135547 0.021729 0.383431 0.477012 0.211148 -0.252844 0.585581 -0.066907 -0.135509 -0.065049 0.222795 0.083451 0.009460 -0.149488 -0.233547 0.034134 0.026059 -0.134113 0.037129 0.230894 0.188488 -0.052249 0.149976 0.633875 -0.100390 0.161233 0.020521 -0.064338 0.354860 0.046008 -0.070799 0.364781 0.134780 -0.211214 0.284617 -0.014173 -0.120021 -0.010259 0.104629 0.770989 0.101759 -0.182379 -0.089734 -0.345239 0.001061 0.023526 0.000937 -0.002058 0.068017 0.005805 0.153996 0.081128 -0.004094 -0.129184 0.113211 0.015391 0.060289 0.433127 0.116048 -0.054138 0.003624 0.022076 -0.066436 0.026074 -0.123632 -0.052566 -0.449485 0.000912 0.360700 -0.032281 -0.103603 0.269896 -0.018949 -0.106697 0.391921 -0.030947 -0.131943 0.387552 -0.032440 -0.130398 0.026452 0.182512 0.056817 0.096262 -0.009490 -0.035989 -0.022817 0.007752 -0.032157 -0.018977 -0.185171 0.007784 -0.498997 0.045005 0.148379 -0.376586 0.028544 0.148027 -0.462291 0.061683 0.149362 -0.466588 0.020921 0.142244 0.108716 0.626656 0.141048 -0.039230 -0.292331 -0.038632 0.002700 0.007072 0.004395 0.053035 0.656475 0.027174 -0.002747 -0.105578 -0.016909 0.007656 -0.042321 -0.009449 0.123174 -0.071180 -0.032086 -0.124509 -0.045953 0.015858 0.018255 0.124659 0.032996 -0.101078 0.037860 -0.185488 0.417513 -0.151895 0.760571 -0.015368 -0.133403 -0.002782 -0.015548 0.008569 -0.044339 0.326696 -0.034786 -0.040055 -0.073617 0.025221 0.101103 -0.073376 -0.030634 0.093049 -0.007153 -0.001953 0.006627 0.002311 0.002233 -0.019144 -0.007390 -0.001234 0.016417 -0.006758 0.002076 0.007257 0.037003 -0.021676 0.126905 -0.756523 0.081819 0.105085 0.270187 -0.058721 -0.354324 0.265835 0.081246 -0.334402 0.007881 0.000250 -0.004820 0.001728 0.013503 0.001781 -0.000489 -0.003573 -0.000486 -0.007453 0.000875 0.004901 -0.017593 -0.135070 -0.017780 0.043426 0.258302 0.028862 0.657364 0.106850 -0.077551 -0.625337 0.232730 0.128671 -0.000752 -0.003154 -0.000873 -0.001295 -0.000054 0.001468 -0.001085 0.000469 -0.002469 0.000062 0.003457 -0.000019 -0.111963 0.008226 0.045649 0.594121 -0.078390 0.045686 0.452707 0.116209 -0.306056 0.422183 -0.146156 -0.335184 -0.001359 -0.000366 -0.000317 -0.000233 -0.001775 -0.000230 -0.000014 0.000027 0.000011 0.001259 -0.000693 0.000183 -0.007189 -0.056183 -0.006921 0.082001 0.702684 0.081904 -0.151265 0.031768 0.471948 0.175296 0.093497 -0.451046 0.000391 0.001591 -0.000502 -0.000113 -0.000261 0.002312 0.002214 -0.000216 -0.000666 0.000001 -0.001503 -0.000848 0.031747 -0.010402 0.051010 0.301835 -0.034461 0.042358 -0.407977 -0.299003 -0.437906 -0.312440 0.480282 -0.355358 0.000125 -0.000118 -0.000013 0.000005 -0.000000 0.000021 0.000057 -0.000002 -0.000052 0.000146 0.000077 0.000018 -0.037434 0.001409 0.029028 0.012936 0.080308 -0.699416 0.165422 -0.457446 0.128989 0.261085 0.361182 0.223778 0.000258 0.000060 0.000018 -0.000046 0.000015 -0.000078 0.000099 -0.000023 0.000076 0.000238 -0.000127 -0.000013 -0.034807 0.014870 -0.084653 -0.023892 -0.077992 0.691667 0.168220 -0.466464 0.113735 0.262794 0.367765 0.207872 -0.000107 0.000338 0.000013 -0.000025 -0.000198 -0.000028 -0.000005 -0.000010 -0.000000 0.000206 0.000285 0.000069 -0.011719 -0.094338 -0.011696 -0.001910 -0.015259 0.001327 -0.237311 0.632473 -0.175566 0.379081 0.510867 0.314227 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25.76 179.42 270.02 330.78 339.10 379.93 588.00 632.50 655.25 757.60 969.91 1021.53 1395.46 1502.82 1515.68 3140.13 3247.72 3276.69 0.000830 0.001254 0.003678 0.000056 0.004488 0.000855 0.000193 0.000276 0.025900 0.005129 0.000918 0.000885 0.000204 0.000512 0.000416 0.000014 0.000030 0.000010 -0.003380 -0.028039 -0.005656 -0.000588 0.005127 -0.035034 0.054964 -0.009796 0.023693 -0.000731 -0.006995 -0.002569 0.047500 0.000371 -0.047244 -0.003378 -0.028925 -0.002568 -0.011992 0.000478 0.006973 0.014996 -0.002998 -0.006506 -0.020422 -0.158272 -0.020812 -0.045907 0.013333 -0.053329 0.006418 0.003013 -0.029455 0.003635 0.029286 0.003763 0.010037 0.000010 -0.010172 0.002745 0.022296 0.002799 -0.006744 0.003104 -0.019004 0.000726 0.000360 -0.003684 -0.002736 -0.000324 0.004718 0.000395 0.003099 0.000156 147.96590959999997 AuxInfo=1/0/N:5,1,3,4,2/E:(2,3,4)/rA:8nFSeFFCHHH/rB:s1;s2;s2;s2;s5;s5;s5;/rC:1.1482,1.6929,-.1451;.9521,-.0467,-.5522;1.7541,-.3474,.9311;.7011,-1.8254,-.6007;-.8911,.112,.0054;-.9251,-.0109,1.0888;-1.264,1.0977,-.2595;-1.4753,-.6724,-.4676; -2739.22562203 456.21517805 -3195.44080009 -4722.15485288 1526.71405279 -5474.63446665 2735.40884462 2.00139532 34.999985117740 34.999985117740 69.999970235479 -68.800900304680 -3.809440926531 -72.610341231211 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 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 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 -12399.7274 -1602.6498 -1437.8545 -1437.8116 -1437.7468 -683.5850 -681.7905 -681.7713 -285.4776 -225.3761 -167.9036 -167.8775 -167.6500 -66.0977 -66.0041 -65.8013 -65.7999 -65.7362 -36.6917 -34.3973 -34.2908 -24.1574 -20.8719 -16.1944 -16.0395 -15.3484 -14.4684 -13.8227 -13.7386 -13.1417 -12.3792 -12.2822 -11.9491 -11.4796 -9.8282 -0.8114 1.6047 2.1860 4.0123 4.8703 4.9244 9.2308 11.8055 12.1749 12.5754 12.6893 13.0750 14.1747 14.9922 16.3426 16.7713 21.8886 22.9047 26.5121 26.5697 27.7516 29.6785 31.0425 31.3575 31.8495 33.4595 33.5315 33.9070 34.6290 34.6929 34.8249 35.0181 35.1388 35.4528 35.5910 35.8603 36.7529 37.6961 38.9393 41.7635 42.5215 44.7606 44.9217 46.9258 47.0423 47.6480 50.4381 52.0397 57.8086 61.7847 61.9740 68.9990 73.3947 78.8780 88.7822 90.4263 92.6997 94.0798 96.8711 372.8104 886.2303 888.7188 894.2613 -0.0000000 0 1 2 3 4 5 6 7 F Se F F C H H H -0.502776 1.428872 -0.429572 -0.503388 -0.835599 0.293838 0.273881 0.274742 0 1 2 3 4 5 6 7 F Se F F C H H H -0.406599 1.090365 -0.305170 -0.407093 -0.461104 0.172238 0.158523 0.158840 0 1 2 3 4 5 6 7 F Se F F C H H H 9.5028 32.5711 9.4296 9.5034 6.8356 0.7062 0.7261 0.7253 9.0000 34.0000 9.0000 9.0000 6.0000 1.0000 1.0000 1.0000 -0.5028 1.4289 -0.4296 -0.5034 -0.8356 0.2938 0.2739 0.2747 0.8463 3.3234 0.9234 0.8451 3.7024 0.8851 0.8917 0.8916 0.8463 3.3234 0.9234 0.8451 3.7024 0.8851 0.8917 0.8916 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7415 0.8344 0.7406 0.9898 0.8788 0.8816 0.8811 0 1 1 2 1 3 1 4 4 5 4 6 4 7 -0.002734869 -2739.198478417801 -7.79574 6.85576 -0.93998 0.56421 -0.39789 0.16632 3.15591 -3.49471 -0.33880 1.01292 2.57464 298.15 1.00 150.99 -2739.19847842 0.04608350 0.00365102 0.00141627 0.00141627 -2739.14591136 0.00648356 0.04608350 0.05256706 -2739.14591136 0.00094421 -2739.14496715 0.00000000 0.00635395 0.01258164 0.01945480 0.03839039 -2739.14496715 -0.03839039 -2739.18335754 0.01512088