Orca 5.0.4 RELEASE 1 2 3 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 C C F C H H H H H H 1 1 2 1 3 3 3 3 3 3 55.0305032 AuxInfo=1/0/N:1,4,2,3/E:(1,2)/CRV:3.3/rA:10nCC3FCHHHHHH/rB:s1;s2;s2;s1;s1;s1;s4;s4;s4;/rC:-1.3054,.0386,.1183;.0737,.456,-.0281;.2745,1.7108,-.1179;1.2502,-.3859,-.0909;-1.9231,.5035,-.6599;-1.6949,.4446,1.0637;-1.4219,-1.0397,.1099;1.0292,-1.433,.0865;1.7026,-.2715,-1.0877;2.015,-.0231,.6061; 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 262 RIJ-ON(X) (HFX calculated with O(N)) on functions 262 RIJ-COSX (HFX calculated with COS-X)) on IntName C3FH6_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 32 Dim 72 ENuc 126.8473002861 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 4.999e-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 262 RIJ-ON(X) (HFX calculated with O(N)) on functions 262 RIJ-COSX (HFX calculated with COS-X)) on IntName C3FH6_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 32 Dim 72 ENuc 126.9408194625 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 5.146e-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 6 6 9 6 1 1 1 1 1 1 55.0305032 AuxInfo=1/0/N:1,4,2,3/E:(1,2)/CRV:3.3/rA:10nCC3FCHHHHHH/rB:s1;s2;s2;s1;s1;s1;s4;s4;s4;/rC:-1.3054,.0386,.1183;.0737,.456,-.0281;.2745,1.7108,-.1179;1.2502,-.3859,-.0909;-1.9231,.5035,-.6599;-1.6949,.4446,1.0637;-1.4219,-1.0397,.1099;1.0292,-1.433,.0865;1.7026,-.2715,-1.0877;2.015,-.0231,.6061; 1 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 55.0305032 AuxInfo=1/0/N:1,4,2,3/E:(1,2)/CRV:3.3/rA:10nCC3FCHHHHHH/rB:s1;s2;s2;s1;s1;s1;s4;s4;s4;/rC:-1.3057,.0385,.1168;.0736,.4555,-.0286;.2744,1.7097,-.1176;1.2505,-.3859,-.0894;-1.9249,.5087,-.657;-1.6941,.4402,1.0646;-1.4238,-1.0395,.1035;1.0312,-1.4324,.0929;1.701,-.2758,-1.0877;2.0178,-.019,.6026; 55.0305032 AuxInfo=1/0/N:1,4,2,3/E:(1,2)/CRV:3.3/rA:10nCC3FCHHHHHH/rB:s1;s2;s2;s1;s1;s1;s4;s4;s4;/rC:-1.3066,.0381,.105;.0735,.4547,-.0283;.2738,1.7063,-.1172;1.2517,-.3849,-.0779;-1.9349,.5453,-.6365;-1.6878,.4046,1.0711;-1.433,-1.0377,.0549;1.0423,-1.4264,.1407;1.6836,-.3089,-1.0885;2.0373,.0089,.5767; 55.0305032 AuxInfo=1/0/N:1,4,2,3/E:(1,2)/CRV:3.3/rA:10nCC3FCHHHHHH/rB:s1;s2;s2;s1;s1;s1;s4;s4;s4;/rC:-1.3067,.0383,.0856;.0736,.4561,-.0306;.2738,1.706,-.116;1.2524,-.3821,-.0595;-1.9494,.5984,-.602;-1.6725,.3431,1.0803;-1.4419,-1.0321,-.0234;1.0549,-1.412,.2175;1.6518,-.3649,-1.0875;2.0639,.0493,.5356; 55.0305032 AuxInfo=1/0/N:1,4,2,3/E:(1,2)/CRV:3.3/rA:10nCC3FCHHHHHH/rB:s1;s2;s2;s1;s1;s1;s4;s4;s4;/rC:-1.3054,.0399,.063;.0744,.4612,-.0316;.2744,1.7103,-.1162;1.2524,-.3768,-.0379;-1.9633,.6527,-.5601;-1.6511,.2661,1.0871;-1.4457,-1.021,-.1146;1.0647,-1.3889,.3057;1.6082,-.4324,-1.082;2.0913,.0891,.4866; 55.0305032 AuxInfo=1/0/N:1,4,2,3/E:(1,2)/CRV:3.3/rA:10nCC3FCHHHHHH/rB:s1;s2;s2;s1;s1;s1;s4;s4;s4;/rC:-1.3018,.0434,.0408;.0761,.4719,-.0331;.2764,1.7231,-.1177;1.2507,-.369,-.0168;-1.9748,.6967,-.5191;-1.6199,.1812,1.0905;-1.4384,-1.0055,-.2045;1.0648,-1.3583,.3913;1.5532,-.503,-1.0718;2.1135,.1196,.4405; 55.0305032 AuxInfo=1/0/N:1,4,2,3/E:(1,2)/CRV:3.3/rA:10nCC3FCHHHHHH/rB:s1;s2;s2;s1;s1;s1;s4;s4;s4;/rC:-1.2959,.0488,.0287;.0791,.4898,-.0322;.28,1.7468,-.1219;1.2473,-.3601,-.0055;-1.9776,.7123,-.5043;-1.5796,.1119,1.095;-1.4107,-.9939,-.2606;1.0439,-1.3305,.4433;1.4912,-.554,-1.0661;2.1219,.1291,.4236; 55.0305032 AuxInfo=1/0/N:1,4,2,3/E:(1,2)/CRV:3.3/rA:10nCC3FCHHHHHH/rB:s1;s2;s2;s1;s1;s1;s4;s4;s4;/rC:-1.2966,.0518,.0206;.0796,.4924,-.0323;.2799,1.746,-.1224;1.2492,-.3565,.002;-1.9842,.7322,-.4814;-1.5705,.0729,1.0913;-1.4133,-.9805,-.303;1.0518,-1.3127,.4829;1.4711,-.5873,-1.0562;2.133,.142,.3987; 55.0305032 AuxInfo=1/0/N:1,4,2,3/E:(1,2)/CRV:3.3/rA:10nCC3FCHHHHHH/rB:s1;s2;s2;s1;s1;s1;s4;s4;s4;/rC:-1.2992,.0528,.0257;.0792,.4906,-.0339;.2791,1.7411,-.1223;1.2516,-.3575,-.0035;-1.9834,.7298,-.4859;-1.577,.0799,1.0944;-1.4176,-.9798,-.2962;1.0547,-1.3143,.476;1.4823,-.5836,-1.0598;2.1301,.1412,.4054; 55.0305032 AuxInfo=1/0/N:1,4,2,3/E:(1,2)/CRV:3.3/rA:10nCC3FCHHHHHH/rB:s1;s2;s2;s1;s1;s1;s4;s4;s4;/rC:-1.2989,.0539,.0247;.0796,.4927,-.034;.2795,1.7435,-.1232;1.2516,-.3562,-.0026;-1.9842,.7346,-.4799;-1.5731,.0659,1.0943;-1.4159,-.9755,-.309;1.0544,-1.308,.4876;1.4752,-.595,-1.0575;2.1317,.1444,.3997; 55.0305032 AuxInfo=1/0/N:1,4,2,3/E:(1,2)/CRV:3.3/rA:10nCC3FCHHHHHH/rB:s1;s2;s2;s1;s1;s1;s4;s4;s4;/rC:-1.2985,.0546,.0243;.0797,.4942,-.0345;.2798,1.7453,-.1245;1.2513,-.3555,-.0024;-1.9847,.7389,-.474;-1.5711,.0547,1.0942;-1.4151,-.9718,-.3194;1.0543,-1.3029,.4969;1.4716,-.6045,-1.0553;2.1325,.1472,.3947; -217.003098951708 -217.003113194765 -217.003180631333 -217.003266581051 -217.003393249537 -217.003645709677 -217.003911474220 -217.003958155538 -217.003989775817 -217.003997401178 -217.004001148462 0 1 2 3 4 5 6 7 8 9 C C F C H H H H H H -0.366529 0.411692 0.022363 -0.366462 0.225207 0.232322 0.191860 0.192090 0.233092 0.224364 0 1 2 3 4 5 6 7 8 9 C C F C H H H H H H 6.8044 5.3269 9.1378 6.8047 0.6425 0.6401 0.6807 0.6804 0.6402 0.6423 6.0000 6.0000 9.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8044 0.6731 -0.1378 -0.8047 0.3575 0.3599 0.3193 0.3196 0.3598 0.3577 3.5747 3.4183 1.3256 3.5747 0.8482 0.8453 0.8724 0.8722 0.8451 0.8483 3.5747 3.4183 1.3256 3.5747 0.8482 0.8453 0.8724 0.8722 0.8451 0.8483 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0489 0.8267 0.8144 0.8765 1.2376 1.0491 0.8762 0.8130 0.8281 0 1 0 4 0 5 0 6 1 2 1 3 3 7 3 8 3 9 1.0000000 0 1 2 3 4 5 6 7 8 9 C C F C H H H H H H -0.804416 0.673088 -0.137806 -0.804734 0.357549 0.359927 0.319323 0.319641 0.359776 0.357652 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 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 -691.6331 -296.2114 -290.6164 -290.6142 -45.6489 -31.5505 -29.0003 -25.9259 -23.0328 -22.9720 -22.3586 -19.4320 -19.4251 -18.9024 -18.7889 -18.4389 -8.5184 -1.9072 -1.3909 -0.2979 -0.1833 -0.1176 0.2849 0.4714 1.7826 2.7267 6.7216 7.3542 8.5174 9.3246 9.4874 10.0146 10.8388 11.0535 12.3259 16.7760 19.9088 21.1538 21.2573 22.1143 22.5202 22.8422 23.3007 25.6232 26.3415 26.7568 27.4483 28.4389 31.4571 32.9170 33.3218 38.2520 39.6097 42.8927 45.0725 47.9659 48.1962 51.3564 52.2365 53.8536 55.4675 57.2458 58.3084 59.4968 61.2412 68.8900 72.8829 74.3676 361.0073 370.7073 377.5967 885.1757 55.0305032 AuxInfo=1/0/N:1,4,2,3/E:(1,2)/CRV:3.3/rA:10nCC3FCHHHHHH/rB:s1;s2;s2;s1;s1;s1;s4;s4;s4;/rC:-1.2983,.0547,.0243;.0797,.4945,-.0348;.2799,1.7457,-.1254;1.251,-.3553,-.0024;-1.9849,.7404,-.4715;-1.571,.0513,1.0941;-1.415,-.9707,-.3226;1.0541,-1.3014,.4995;1.4717,-.6072,-1.0545;2.1326,.1481,.3932; -217.01436036 126.84730029 -343.86166064 -538.89457807 195.03291743 -432.57387165 215.55951130 2.00674918 15.999987016917 15.999987016917 31.999974033834 -15.306646858462 -1.394245452941 -16.700892311403 -0.003098324 -0.003097955 -0.003096711 -0.003096983 -0.003099776 -0.003106858 -0.003120027 -0.003120848 -0.003118312 -0.003119237 -0.003119704 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 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 -691.6770 -296.2020 -290.6404 -290.6386 -45.7089 -31.6316 -28.9595 -26.0021 -23.1010 -22.9998 -22.3253 -19.5619 -19.3991 -18.8772 -18.7585 -18.4968 -8.3954 -2.0013 -1.3928 -0.9801 -0.2951 -0.0136 0.1801 0.8523 2.3682 2.4865 7.0783 7.3457 8.4712 9.2218 9.5329 9.9589 10.5633 11.3324 11.8635 16.3231 19.6125 21.2418 21.7584 21.9808 22.0278 22.6766 23.6720 25.7031 26.2350 26.6052 27.5206 28.2702 31.8428 32.1095 33.4925 38.9821 39.9151 42.8712 45.2759 48.0660 48.8146 50.8159 51.6548 54.2419 54.3299 56.4753 59.5656 60.0931 61.3215 68.9149 73.0509 74.5007 361.0810 370.8454 377.5342 885.5026 1.0000000 0 1 2 3 4 5 6 7 8 9 C C F C H H H H H H -0.812321 0.684894 -0.130269 -0.812880 0.350863 0.355128 0.329122 0.329754 0.354946 0.350762 0 1 2 3 4 5 6 7 8 9 C C F C H H H H H H -0.364226 0.407291 0.029895 -0.364119 0.209109 0.235938 0.200457 0.201006 0.235959 0.208690 0 1 2 3 4 5 6 7 8 9 C C F C H H H H H H 6.8123 5.3151 9.1303 6.8129 0.6491 0.6449 0.6709 0.6702 0.6451 0.6492 6.0000 6.0000 9.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8123 0.6849 -0.1303 -0.8129 0.3509 0.3551 0.3291 0.3298 0.3549 0.3508 3.5680 3.4209 1.3412 3.5679 0.8557 0.8448 0.8645 0.8640 0.8448 0.8559 3.5680 3.4209 1.3412 3.5679 0.8557 0.8448 0.8645 0.8640 0.8448 0.8559 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0456 0.8512 0.8020 0.8624 1.2548 1.0460 0.8614 0.8019 0.8520 0 1 0 4 0 5 0 6 1 2 1 3 3 7 3 8 3 9 -0.003119735 -217.004001880077 -0.96761 0.80236 -0.16525 -6.01905 4.99626 -1.02279 0.43044 -0.35687 0.07357 1.03866 2.64007