Orca 5.0.4 RELEASE 1 2 3 8s4p1d 8s4p1d 8s4p1d 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 F C F O 1 2 1 3 66.00690639999999 AuxInfo=1/0/N:2,1,3,4/E:(2,3)/CRV:1.3,4.1/rA:4nFC3FO1/rB:s1;s2;s2;/rC:-.6437,1.0756,.0437;.0945,-.0033,-.0041;-.7107,-1.0334,.0146;1.26,-.0389,-.054; 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 196 RIJ-ON(X) (HFX calculated with O(N)) on functions 196 RIJ-COSX (HFX calculated with COS-X)) on IntName CF2O_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 32 Dim 60 ENuc 120.2783633224 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 1.853e-02 Time for diagonalization 0.000 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 0.001 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 196 RIJ-ON(X) (HFX calculated with O(N)) on functions 196 RIJ-COSX (HFX calculated with COS-X)) on IntName CF2O_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 32 Dim 60 ENuc 120.2772085880 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 1.853e-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 9 6 9 8 66.00690639999999 AuxInfo=1/0/N:2,1,3,4/E:(2,3)/CRV:1.3,4.1/rA:4nFC3FO1/rB:s1;s2;s2;/rC:-.6437,1.0756,.0437;.0945,-.0033,-.0041;-.7107,-1.0334,.0146;1.26,-.0389,-.054; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -312.404836088564 0 1 2 3 F C F O -0.079140 0.269389 -0.078468 -0.111781 0 1 2 3 F C F O 9.2519 5.1675 9.2513 8.3294 9.0000 6.0000 9.0000 8.0000 -0.2519 0.8325 -0.2513 -0.3294 1.1751 4.2789 1.1759 2.3033 1.1751 4.2789 1.1759 2.3033 0.0000 0.0000 0.0000 0.0000 1.0650 1.0658 2.1480 0 1 1 2 1 3 0.0000000 0 1 2 3 F C F O -0.251861 0.832520 -0.251257 -0.329402 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 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 -685.1413 -685.1322 -531.9771 -291.6485 -40.1344 -38.0310 -33.5462 -21.2145 -19.2115 -17.9432 -17.1675 -15.2060 -14.9599 -14.6172 -12.6136 -11.5377 0.6687 3.9157 8.1217 10.0658 11.9074 12.7202 12.7248 18.1569 24.0080 26.6310 28.2479 28.7388 28.8482 29.5940 30.4901 31.6832 31.9995 32.7260 33.0337 34.0510 34.5035 36.9167 37.7425 38.1197 46.9019 48.3337 48.3807 51.7403 51.8598 51.9909 53.5470 54.5147 59.9818 64.9283 73.4641 75.9914 78.0857 78.3423 81.9494 82.7381 385.4666 697.7232 889.6136 890.8822 66.00690639999999 AuxInfo=1/0/N:2,1,3,4/E:(2,3)/CRV:1.3,4.1/rA:4nFC3FO1/rB:s1;s2;s2;/rC:-.6437,1.0757,.0437;.0945,-.0033,-.0043;-.7107,-1.0335,.0146;1.2599,-.0389,-.054; -312.41697677 120.27836332 -432.69534009 -671.02707817 238.33173808 -623.05630481 310.63932805 2.00572255 15.999935449545 15.999935449545 31.999870899090 -18.796517454588 -1.491952998331 -20.288470452919 -0.000725869 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 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 -685.1411 -685.1321 -531.9770 -291.6483 -40.1337 -38.0308 -33.5467 -21.2141 -19.2114 -17.9429 -17.1671 -15.2059 -14.9598 -14.6174 -12.6139 -11.5378 0.6689 3.9150 8.1222 10.0654 11.9074 12.7199 12.7246 18.1581 24.0074 26.6316 28.2477 28.7395 28.8479 29.5945 30.4907 31.6834 31.9996 32.7265 33.0336 34.0513 34.5028 36.9147 37.7428 38.1198 46.8990 48.3336 48.3808 51.7413 51.8596 51.9914 53.5461 54.5139 59.9816 64.9285 73.4645 75.9927 78.0834 78.3428 81.9508 82.7377 385.4655 697.7236 889.6122 890.8830 0.0000000 0 1 2 3 F C F O -0.251883 0.832522 -0.251284 -0.329355 0 1 2 3 F C F O -0.079164 0.269393 -0.078497 -0.111732 0 1 2 3 F C F O 9.2519 5.1675 9.2513 8.3294 9.0000 6.0000 9.0000 8.0000 -0.2519 0.8325 -0.2513 -0.3294 1.1751 4.2789 1.1759 2.3033 1.1751 4.2789 1.1759 2.3033 0.0000 0.0000 0.0000 0.0000 1.0650 1.0658 2.1481 0 1 1 2 1 3 -0.000725869 -312.404836227843 1.14990 -1.59870 -0.44880 -0.03577 0.04815 0.01238 -0.04944 0.06828 0.01884 0.44937 1.14220