Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.7929,-1.7244,-.0861;-2.2077,-.5836,-.8059;-1.9092,-1.4596,1.2855;-2.5852,-2.8158,-.4283;-.385,-1.993,-.4398;-.2611,-2.9305,-.6026;.5279,1.3276,2.0907;.4784,1.3105,-1.3401;3.4479,.6312,-1.2656;.487,-.3034,-2.3289;-.2681,-.1891,-2.9081;3.3171,2.4367,-.7283;3.2691,2.3322,.2273;.1757,-.948,-1.6513;2.3794,2.5523,-.9656;.5162,2.1278,-.8125;.787,1.8304,.0947;1.3767,1.3681,1.6028;1.6574,.4348,1.4783;3.3232,-.3104,-1.4841;2.5339,-.324,-2.0382;-2.1641,2.2378,.1095;-2.4173,1.3632,-.2058;-1.2828,2.3726,-.284;-1.2186,1.1823,2.537;-1.4307,.2649,2.3301;-1.6225,1.6745,1.7958;2.0916,-1.1779,.9223;2.599,-.9753,.1135;1.2347,-1.4987,.6067; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1060.7378292369 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) 3.330e-04 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 off 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 125 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 TolErr 1.000e-06 Smallest eigenvalue 2.173e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.027 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.7929,-1.7244,-.0861;-2.2077,-.5836,-.8059;-1.9092,-1.4596,1.2855;-2.5852,-2.8158,-.4283;-.385,-1.993,-.4398;-.2611,-2.9305,-.6026;.5279,1.3276,2.0907;.4784,1.3105,-1.3401;3.4479,.6312,-1.2656;.487,-.3034,-2.3289;-.2681,-.1891,-2.9081;3.3171,2.4367,-.7283;3.2691,2.3322,.2273;.1757,-.948,-1.6513;2.3794,2.5523,-.9656;.5162,2.1278,-.8125;.787,1.8304,.0947;1.3767,1.3681,1.6028;1.6574,.4348,1.4783;3.3232,-.3104,-1.4841;2.5339,-.324,-2.0382;-2.1641,2.2378,.1095;-2.4173,1.3632,-.2058;-1.2828,2.3726,-.284;-1.2186,1.1823,2.537;-1.4307,.2649,2.3301;-1.6225,1.6745,1.7958;2.0916,-1.1779,.9223;2.599,-.9753,.1135;1.2347,-1.4987,.6067; -1010.05295940 1060.73782924 -2070.79078864 -3530.54277172 1459.75198308 -2014.07613601 1004.02317661 2.00600562 60.999994133134 60.999994133134 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-6.3792 -6.1947 5.4775 6.7619 6.9408 7.2774 8.2757 8.6067 9.0965 9.3873 10.1509 10.6764 10.7628 10.8781 11.2721 11.4532 11.8437 12.1404 12.1684 12.4744 12.8594 13.0169 13.9846 15.5545 16.6056 17.5514 18.4577 25.2698 25.4891 25.8349 26.8249 27.2624 27.3674 27.7014 27.8536 28.0871 28.4525 28.7034 29.1003 29.1906 29.4707 29.6596 30.0359 30.2172 30.4824 31.0414 31.1872 31.2784 31.4358 31.8285 32.1529 32.3906 32.6704 33.2143 33.4738 33.6304 34.0583 34.4813 34.6546 34.8186 35.1501 35.2618 35.5162 35.9063 36.1215 36.2945 36.5506 36.9363 37.4585 37.5381 38.0555 38.3346 38.5252 38.8197 39.1678 39.7992 40.0710 40.4479 40.7209 40.9075 41.1515 41.3838 41.8820 42.5241 42.9549 44.6086 45.4471 46.0917 48.6238 49.1398 49.3053 50.0070 50.7525 51.1304 51.2914 51.5412 51.5925 51.6278 51.7274 51.7708 51.8601 51.8893 51.9989 52.2372 52.2386 52.2808 52.3270 52.3970 52.4488 52.5268 52.5694 52.8667 52.9935 53.0488 53.2016 53.6610 53.9713 54.1963 54.4539 54.9710 55.3495 55.4325 56.0322 56.7729 57.0876 57.8477 58.0183 58.4038 58.4525 59.5024 59.7301 65.1215 68.5476 69.3767 69.8750 70.4239 70.7714 71.7068 72.0988 72.4396 73.0055 74.1241 74.4497 74.9652 75.9979 76.1432 76.8464 77.1399 77.4844 77.6725 78.5957 78.6852 79.2238 86.7195 91.1783 92.1047 92.5498 274.0533 691.2266 692.2050 694.2545 695.3141 696.9440 697.3652 698.2641 698.4687 700.5095 893.5248 894.1259 902.0441 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.717877 -0.418627 -0.396936 -0.397375 -0.763470 0.431880 0.446541 0.431082 0.433544 -0.885125 0.423738 -0.868074 0.426260 0.480908 0.438887 -0.919538 0.439081 -0.932611 0.442384 -0.892228 0.430393 -0.890397 0.434504 0.437853 -0.893564 0.436239 0.436586 -0.901761 0.433372 0.438578 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.2821 9.4186 9.3969 9.3974 8.7635 0.5681 0.5535 0.5689 0.5665 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211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.7937,-1.7229,-.0862;-2.2061,-.5805,-.8052;-1.9098,-1.4596,1.2861;-2.5872,-2.8137,-.4295;-.3855,-1.9931,-.4399;-.2624,-2.93,-.6013;.527,1.3241,2.0915;.4801,1.308,-1.3392;3.4487,.6331,-1.2659;.4871,-.3047,-2.3308;-.2674,-.1912,-2.9117;3.3156,2.438,-.729;3.27,2.3339,.2266;.1767,-.9503,-1.6534;2.377,2.5498,-.9642;.5143,2.1258,-.8123;.7886,1.8315,.0953;1.3756,1.3673,1.6031;1.659,.4352,1.4773;3.3264,-.3091,-1.4834;2.5361,-.3254,-2.036;-2.1646,2.2387,.1096;-2.4182,1.3635,-.2041;-1.2844,2.373,-.286;-1.2188,1.1834,2.538;-1.4294,.2652,2.3342;-1.6244,1.6734,1.7965;2.0927,-1.1784,.9209;2.5995,-.9754,.1118;1.2343,-1.4963,.6063; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1060.6270808087 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) 3.330e-04 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 off 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 125 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 TolErr 1.000e-06 Smallest eigenvalue 2.178e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.025 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.7937,-1.7229,-.0862;-2.2061,-.5805,-.8052;-1.9098,-1.4596,1.2861;-2.5872,-2.8137,-.4295;-.3855,-1.9931,-.4399;-.2624,-2.93,-.6013;.527,1.3241,2.0915;.4801,1.308,-1.3392;3.4487,.6331,-1.2659;.4871,-.3047,-2.3308;-.2674,-.1912,-2.9117;3.3156,2.438,-.729;3.27,2.3339,.2266;.1767,-.9503,-1.6534;2.377,2.5498,-.9642;.5143,2.1258,-.8123;.7886,1.8315,.0953;1.3756,1.3673,1.6031;1.659,.4352,1.4773;3.3264,-.3091,-1.4834;2.5361,-.3254,-2.036;-2.1646,2.2387,.1096;-2.4182,1.3635,-.2041;-1.2844,2.373,-.286;-1.2188,1.1834,2.538;-1.4294,.2652,2.3342;-1.6244,1.6734,1.7965;2.0927,-1.1784,.9209;2.5995,-.9754,.1118;1.2343,-1.4963,.6063; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1060.6270808087 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) 3.330e-04 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 off 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 125 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 TolErr 1.000e-06 Smallest eigenvalue 2.178e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.038 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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