Orca 5.0.4 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 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 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 O H H O H H O H H O H H O H H O H H O H H O H H O H 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 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28;31;34;37;40;43;46;49;52;55;58;61;64/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;;;;;;;/rA:66nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;;s64;s64;/rC:-2.7502,-1.4905,-.0715;-1.6982,-.6408,.2962;-2.5166,-2.7809,.4234;-3.9427,-1.0044,.4914;-2.8211,-1.4816,-1.5368;-3.5494,-2.0252,-1.8451;-1.8432,1.9266,-.9908;2.3341,-2.4555,-1.7003;3.8135,-2.6063,.5196;.6075,3.9135,-1.3425;1.1664,3.9143,-.5516;-.596,-1.9923,-3.5393;.1739,-2.2523,-3.0027;-.2613,3.6377,-1.0097;-1.3113,-1.9296,-2.8933;1.3677,-2.366,-1.6094;1.2516,-1.4275,-1.3227;-1.6519,2.5103,-.2368;-2.4864,2.4924,.2953;3.6073,-2.9252,1.4094;2.6801,-3.1877,1.3756;4.0959,-2.0327,-1.4469;4.821,-2.4412,-1.9207;4.1486,-1.058,-1.6447;-2.5852,1.0306,-2.4611;-3.4643,1.4063,-2.5347;-2.7096,.1037,-2.1508;4.2076,.5766,-1.8894;3.4475,.9287,-2.376;4.0532,.8792,-.9722;3.2576,-.6027,2.9587;3.4262,.0529,2.2611;3.4996,-1.45,2.5398;-3.8253,2.0729,1.2877;-3.4228,2.0474,2.1884;-3.9836,1.1478,1.0732;-.0695,1.9457,1.9339;-.6255,1.9887,1.1263;.1654,1,2.0826;.5825,-2.9853,.9302;.8082,-2.8661,-.0158;-.3539,-3.2064,.9402;1.0322,.0943,-.6917;.1195,.0957,-.3825;1.1207,.737,-1.4573;1.4983,1.6797,-2.6652;.8625,1.3856,-3.3656;1.2085,2.5596,-2.3356;-2.4473,1.8849,3.6151;-1.5861,2.1024,3.2282;-2.3676,.9281,3.7974;3.2503,1.0631,.6552;2.4242,.6447,.3401;2.981,1.9776,.8639;.6002,-.6292,2.5486;1.5416,-.6247,2.8548;.5572,-1.3566,1.8997;1.948,3.4297,1.2182;1.1794,2.8956,1.5683;2.1764,4.0596,1.903;-1.9134,-.8566,3.7919;-2.3916,-1.2429,3.0547;-.986,-.8287,3.4919;-.3685,.6758,-4.2958;-.3619,-.2913,-4.1354;-1.1798,.9655,-3.8561; 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 1676 RIJ-ON(X) (HFX calculated with O(N)) on functions 1676 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 242 Dim 457 ENuc 3409.3694074051 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 2.008e-02 Time for diagonalization 0.056 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.229 sec Total time needed 0.286 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 4 403.79360959999985 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0.8405 0.7803 0.1460 0.6976 0.1134 0.6947 0.1204 0.7376 0.7306 0.7216 0.1548 0.7019 0.7436 0.1447 0.1181 0.6371 0.1516 0.1638 0.6409 0.1466 0.1758 0.7514 0.1264 0.8025 0.6185 0.1929 0.7991 0.6309 0.7350 0.6863 0.1315 0.7170 0.7025 0.1812 0.1084 0.6576 0.7618 0.1705 0.6549 0.6458 0.1872 0.1518 0.6652 0.7526 0.1246 0.7197 0.5842 0.1207 0.2197 0.6355 0.6609 0.1770 0.7340 0.6957 0.1344 0.6810 0.6891 0.1282 0.6383 0.6846 0.1162 0.6095 0.8010 0.7810 0.6982 0.6841 0.7367 0 1 0 2 0 3 0 4 4 5 4 26 6 17 6 24 7 15 7 21 8 19 9 10 9 13 9 47 11 12 11 14 11 64 12 15 15 16 15 40 16 42 17 18 17 37 18 33 19 20 19 32 21 22 21 23 23 27 24 25 24 26 27 28 27 29 29 51 30 31 30 32 30 55 31 51 33 34 33 35 34 48 36 37 36 38 36 58 38 54 39 40 39 41 39 56 42 43 42 44 42 52 44 45 45 46 45 47 46 63 48 49 48 50 50 60 51 52 51 53 53 57 54 55 54 56 54 62 57 58 57 59 60 61 60 62 63 64 63 65 -0.035273684 -1925.322056494417 26.67948 -26.63536 0.04412 14.29946 -14.43531 -0.13586 -3.74433 2.29511 -1.44922 1.45624 3.70147 Orca 5.0.4 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 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 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 O H H O H H O H H O H H O H H O H H O H H O H H O H 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 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28;31;34;37;40;43;46;49;52;55;58;61;64/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;;;;;;;/rA:66nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;;s64;s64;/rC:-2.7497,-1.4907,-.0713;-1.6977,-.6407,.2961;-2.5157,-2.7811,.4232;-3.942,-1.005,.4925;-2.8214,-1.4813,-1.5364;-3.5502,-2.0245,-1.8443;-1.8436,1.9264,-.9903;2.3342,-2.4546,-1.7015;3.8131,-2.6063,.5196;.6077,3.9136,-1.3424;1.1668,3.914,-.5516;-.5961,-1.9927,-3.5396;.174,-2.2511,-3.0025;-.2613,3.6386,-1.0092;-1.3113,-1.9288,-2.8935;1.3678,-2.3675,-1.6092;1.2497,-1.4287,-1.3235;-1.6518,2.5109,-.2371;-2.4856,2.4925,.2963;3.6076,-2.9253,1.4093;2.6801,-3.1869,1.3765;4.0958,-2.0329,-1.4465;4.821,-2.4413,-1.9203;4.1483,-1.0582,-1.6448;-2.5851,1.031,-2.4613;-3.4641,1.4066,-2.5352;-2.7097,.1043,-2.1509;4.2074,.5761,-1.8895;3.4473,.9283,-2.3763;4.0534,.8794,-.9725;3.2576,-.6024,2.9587;3.4264,.0526,2.2606;3.4982,-1.4501,2.5402;-3.8249,2.0725,1.2875;-3.423,2.0458,2.1884;-3.9834,1.1477,1.072;-.0693,1.9454,1.9342;-.6261,1.9888,1.127;.1661,.9997,2.0821;.5848,-2.9874,.9303;.8061,-2.8623,-.0161;-.3523,-3.2053,.9431;1.0331,.0935,-.6918;.1206,.095,-.382;1.1214,.7359,-1.4575;1.4987,1.6799,-2.6647;.8648,1.3849,-3.3665;1.2078,2.5599,-2.3364;-2.4474,1.8852,3.6152;-1.5865,2.1026,3.2279;-2.3678,.9284,3.7974;3.2503,1.0633,.655;2.4239,.6451,.3403;2.9813,1.9777,.8643;.6,-.6298,2.5487;1.5415,-.6252,2.8546;.5571,-1.3569,1.8995;1.948,3.4297,1.2186;1.1782,2.8969,1.5679;2.1763,4.06,1.9032;-1.914,-.8568,3.7916;-2.392,-1.2439,3.0546;-.9866,-.8289,3.4918;-.3679,.6761,-4.2943;-.3639,-.2916,-4.1374;-1.1807,.9657,-3.8574; 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 1676 RIJ-ON(X) (HFX calculated with O(N)) on functions 1676 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 242 Dim 457 ENuc 3409.3202890044 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 2.008e-02 Time for diagonalization 0.056 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.049 sec Total time needed 0.106 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 4 403.79360959999985 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2.29628 -1.45576 1.46147 3.71477 Orca 5.0.4 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 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 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 O H H O H H O H H O H H O H H O H H O H H O H H O H 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 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28;31;34;37;40;43;46;49;52;55;58;61;64/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;;;;;;;/rA:66nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;;s64;s64;/rC:-2.7497,-1.4907,-.0713;-1.6977,-.6407,.2961;-2.5157,-2.7811,.4232;-3.942,-1.005,.4925;-2.8214,-1.4813,-1.5364;-3.5502,-2.0245,-1.8443;-1.8436,1.9264,-.9903;2.3342,-2.4546,-1.7015;3.8131,-2.6063,.5196;.6077,3.9136,-1.3424;1.1668,3.914,-.5516;-.5961,-1.9927,-3.5396;.174,-2.2511,-3.0025;-.2613,3.6386,-1.0092;-1.3113,-1.9288,-2.8935;1.3678,-2.3675,-1.6092;1.2497,-1.4287,-1.3235;-1.6518,2.5109,-.2371;-2.4856,2.4925,.2963;3.6076,-2.9253,1.4093;2.6801,-3.1869,1.3765;4.0958,-2.0329,-1.4465;4.821,-2.4413,-1.9203;4.1483,-1.0582,-1.6448;-2.5851,1.031,-2.4613;-3.4641,1.4066,-2.5352;-2.7097,.1043,-2.1509;4.2074,.5761,-1.8895;3.4473,.9283,-2.3763;4.0534,.8794,-.9725;3.2576,-.6024,2.9587;3.4264,.0526,2.2606;3.4982,-1.4501,2.5402;-3.8249,2.0725,1.2875;-3.423,2.0458,2.1884;-3.9834,1.1477,1.072;-.0693,1.9454,1.9342;-.6261,1.9888,1.127;.1661,.9997,2.0821;.5848,-2.9874,.9303;.8061,-2.8623,-.0161;-.3523,-3.2053,.9431;1.0331,.0935,-.6918;.1206,.095,-.382;1.1214,.7359,-1.4575;1.4987,1.6799,-2.6647;.8648,1.3849,-3.3665;1.2078,2.5599,-2.3364;-2.4474,1.8852,3.6152;-1.5865,2.1026,3.2279;-2.3678,.9284,3.7974;3.2503,1.0633,.655;2.4239,.6451,.3403;2.9813,1.9777,.8643;.6,-.6298,2.5487;1.5415,-.6252,2.8546;.5571,-1.3569,1.8995;1.948,3.4297,1.2186;1.1782,2.8969,1.5679;2.1763,4.06,1.9032;-1.914,-.8568,3.7916;-2.392,-1.2439,3.0546;-.9866,-.8289,3.4918;-.3679,.6761,-4.2943;-.3639,-.2916,-4.1374;-1.1807,.9657,-3.8574; 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 1676 RIJ-ON(X) (HFX calculated with O(N)) on functions 1676 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 242 Dim 457 ENuc 3409.3202890044 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 2.008e-02 Time for diagonalization 0.051 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.046 sec Total time needed 0.098 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 4 403.79360959999985 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