Orca 5.0.4 RELEASE 1 2 3 4 10s7p1d 8s4p1d 8s4p1d 4s 4s3p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 P C F P H H H H 1 2 3 1 4 4 4 4 92.95662519999999 AuxInfo=1/0/N:2,3,1,4/E:(3,4)/CRV:1.3/rA:8nPC3FPHHHH/rB:s1;s2;s2;s1;s1;s4;s4;/rC:-1.5005,.5396,-.2978;-.0338,-.0329,.5205;-.1164,-.1184,1.8085;1.5287,-.5086,-.1731;-1.3351,-.0965,-1.5391;-2.4621,-.2706,.3322;1.5214,.2899,-1.3287;2.3978,.1977,.6775; 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 244 RIJ-ON(X) (HFX calculated with O(N)) on functions 244 RIJ-COSX (HFX calculated with COS-X)) on IntName CFH4P2_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 48 Dim 74 ENuc 211.5502818280 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 6.717e-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 244 RIJ-ON(X) (HFX calculated with O(N)) on functions 244 RIJ-COSX (HFX calculated with COS-X)) on IntName CFH4P2_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 48 Dim 74 ENuc 211.5274628626 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 6.722e-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 6 9 15 1 1 1 1 92.95662519999999 AuxInfo=1/0/N:2,3,1,4/E:(3,4)/CRV:1.3/rA:8nPC3FPHHHH/rB:s1;s2;s2;s1;s1;s4;s4;/rC:-1.5005,.5396,-.2978;-.0338,-.0329,.5205;-.1164,-.1184,1.8085;1.5287,-.5086,-.1731;-1.3351,-.0965,-1.5391;-2.4621,-.2706,.3322;1.5214,.2899,-1.3287;2.3978,.1977,.6775; 1 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 92.95662519999999 AuxInfo=1/0/N:2,3,1,4/E:(3,4)/CRV:1.3/rA:8nPC3FPHHHH/rB:s1;s2;s2;s1;s1;s4;s4;/rC:-1.4996,.5403,-.2973;-.034,-.0344,.5217;-.1164,-.119,1.8098;1.5287,-.5091,-.1726;-1.3323,-.0948,-1.5388;-2.4618,-.2708,.3305;1.5182,.2878,-1.3291;2.3973,.2001,.6759; 92.95662519999999 AuxInfo=1/0/N:2,3,1,4/E:(3,4)/CRV:1.3/rA:8nPC3FPHHHH/rB:s1;s2;s2;s1;s1;s4;s4;/rC:-1.4985,.5432,-.2977;-.0337,-.0306,.5257;-.1196,-.1236,1.8129;1.5268,-.5098,-.1721;-1.3223,-.0947,-1.5363;-2.4593,-.2716,.3269;1.5088,.2846,-1.3299;2.3978,.2026,.6706; 92.95662519999999 AuxInfo=1/0/N:2,3,1,4/E:(3,4)/CRV:1.3/rA:8nPC3FPHHHH/rB:s1;s2;s2;s1;s1;s4;s4;/rC:-1.4993,.5411,-.2996;-.0341,-.0331,.5224;-.1165,-.118,1.8103;1.5273,-.5092,-.1752;-1.3283,-.1012,-1.5367;-2.4611,-.2688,.3303;1.5144,.2945,-1.3269;2.3977,.1949,.6754; -821.614309985268 -821.614311649706 -821.614309418824 -821.614313016367 0 1 2 3 4 5 6 7 P C F P H H H H 0.289754 0.023730 -0.044617 0.289962 0.100870 0.119734 0.101035 0.119533 0 1 2 3 4 5 6 7 P C F P H H H H 14.8660 5.8740 9.1760 14.8659 0.8177 0.7914 0.8175 0.7916 15.0000 6.0000 9.0000 15.0000 1.0000 1.0000 1.0000 1.0000 0.1340 0.1260 -0.1760 0.1341 0.1823 0.2086 0.1825 0.2084 3.1711 3.5684 1.2418 3.1715 0.9498 0.9406 0.9497 0.9407 3.1711 3.5684 1.2418 3.1715 0.9498 0.9406 0.9497 0.9407 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.2068 0.9115 0.8974 1.0972 1.2070 0.9113 0.8976 0 1 0 4 0 5 1 2 1 3 3 6 3 7 1.0000000 0 1 2 3 4 5 6 7 P C F P H H H H 0.134012 0.126009 -0.175962 0.134112 0.182297 0.208583 0.182531 0.208418 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 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 -2121.9126 -2121.9106 -690.7475 -294.9480 -192.1083 -192.1066 -140.1517 -140.1498 -140.1240 -140.1228 -140.0942 -140.0922 -44.5396 -29.2934 -26.4927 -24.7546 -22.0886 -21.8295 -21.0366 -18.6604 -18.1527 -17.6744 -15.3790 -14.3396 -8.4132 -4.8821 -4.0438 -3.6522 -2.8475 -1.6712 -0.3269 -0.3066 2.5714 4.2444 6.9317 7.2371 7.5451 8.0429 8.6309 8.7942 9.0365 9.2719 10.3927 11.2647 11.9834 13.8425 14.6197 14.7184 15.8452 16.2212 16.4650 18.0474 19.5117 21.4695 24.8890 25.2700 25.9228 27.0928 27.7621 28.3518 28.8287 29.0100 29.5777 30.9565 40.0204 45.3274 45.4516 51.3386 54.8984 55.5501 59.4003 74.7156 367.5358 885.3099 92.95662519999999 AuxInfo=1/0/N:2,3,1,4/E:(3,4)/CRV:1.3/rA:8nPC3FPHHHH/rB:s1;s2;s2;s1;s1;s4;s4;/rC:-1.4994,.5412,-.2988;-.0341,-.0331,.5228;-.1167,-.1186,1.8104;1.5275,-.5093,-.1742;-1.3288,-.0989,-1.5373;-2.4612,-.2698,.3298;1.5149,.2918,-1.3278;2.3978,.1969,.675; -821.61963162 211.55028183 -1033.16991345 -1546.00866222 512.83874877 -1641.52266973 819.90303810 2.00209365 23.999875237644 23.999875237644 47.999750475288 -34.492823195349 -2.317561596284 -36.810384791633 -0.003446478 -0.003447269 -0.003450103 -0.003448871 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 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 -2121.9132 -2121.9099 -690.7553 -294.9540 -192.1090 -192.1054 -140.1522 -140.1484 -140.1246 -140.1214 -140.0948 -140.0909 -44.5480 -29.2947 -26.4886 -24.7629 -22.0926 -21.8348 -21.0346 -18.6635 -18.1501 -17.6699 -15.3807 -14.3459 -8.4155 -4.8892 -4.0385 -3.6590 -2.8540 -1.6696 -0.3343 -0.2991 2.5942 4.2510 6.9250 7.2359 7.5383 8.0413 8.6299 8.7925 9.0351 9.2771 10.3921 11.2479 11.9779 13.8431 14.6020 14.7269 15.8387 16.2167 16.4575 18.0461 19.4864 21.4688 24.8762 25.2756 25.9205 27.1029 27.7546 28.3619 28.8290 29.0012 29.5690 30.9596 40.0307 45.3359 45.4429 51.3508 54.8493 55.5513 59.4106 74.7164 367.5341 885.3075 1.0000000 0 1 2 3 4 5 6 7 P C F P H H H H 0.134027 0.126032 -0.175267 0.134154 0.181931 0.208455 0.182242 0.208427 0 1 2 3 4 5 6 7 P C F P H H H H 0.289321 0.024346 -0.043966 0.289701 0.100636 0.119577 0.100894 0.119491 0 1 2 3 4 5 6 7 P C F P H H H H 14.8660 5.8740 9.1753 14.8658 0.8181 0.7915 0.8178 0.7916 15.0000 6.0000 9.0000 15.0000 1.0000 1.0000 1.0000 1.0000 0.1340 0.1260 -0.1753 0.1342 0.1819 0.2085 0.1822 0.2084 3.1688 3.5677 1.2427 3.1704 0.9499 0.9406 0.9498 0.9406 3.1688 3.5677 1.2427 3.1704 0.9499 0.9406 0.9498 0.9406 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.2051 0.9115 0.8974 1.0984 1.2065 0.9113 0.8976 0 1 0 4 0 5 1 2 1 3 3 6 3 7 -0.003448530 -821.614313660216 0.21558 -0.16012 0.05547 0.21061 -0.15873 0.05188 -3.25877 2.44838 -0.81038 0.81394 2.06886