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:-.8216,-.8475,.9598;-1.9829,-.7947,.1788;-.9157,.1387,1.9772;-.7537,-2.1148,1.5935;.3284,-.6362,.1006;1.1814,-.6958,.5842;.4983,-2.0294,3.1221;.54,.9859,-.5535;-.1554,.8293,-3.8237;1.3652,2.2443,1.8493;1.2164,2.3698,.8953;1.6625,1.3226,-3.3393;2.0202,.4511,-3.1563;.5488,1.8198,2.1295;1.3871,1.6562,-2.4588;.6282,1.9159,-.8575;-.3001,2.1413,-1.0878;1.0208,-1.5555,3.7836;.4996,-.7597,3.9111;-1.0414,.4364,-3.7562;-.8733,-.4181,-3.3168;-.3864,-1.8762,-2.2698;.0096,-1.4758,-1.4701;-1.2259,-2.2055,-1.9404;-2.0057,1.8838,-1.6264;-1.77,1.4025,-2.4506;-2.2581,1.1896,-1.0096;2.5931,-.3509,1.6528;2.273,-.7927,2.4543;2.3644,.5875,1.7773; 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 1063.7274194844 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 1.932e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.038 sec Total time needed 0.064 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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-6.4553 -6.3341 5.6458 6.2855 7.2021 7.3792 7.9935 8.3625 9.1407 9.3998 9.6555 9.7979 10.9195 11.0057 11.6228 11.7050 11.7297 11.9548 12.1814 12.2926 12.4352 12.9539 14.5311 16.1826 16.6668 17.8153 18.5832 24.8904 25.6796 25.9316 26.1978 26.8255 27.0368 27.4443 27.7525 27.9750 28.6105 28.9171 29.0538 29.2658 29.4133 29.5644 29.7943 30.1762 30.2880 30.7600 30.8867 31.2646 31.6173 31.8989 32.2121 32.3337 32.4471 32.8315 33.1026 33.5589 33.7160 33.8962 34.3049 34.4550 34.5164 34.7127 35.5008 35.7104 35.8818 36.0509 36.3988 36.6319 37.1326 37.1757 37.4387 37.8611 38.1220 38.8602 39.2529 39.6561 40.1284 40.5557 40.9991 41.3580 41.8982 42.0997 42.5604 43.8422 43.9571 44.4440 45.1348 45.3960 48.5050 49.4504 49.6922 50.3210 50.4526 50.8737 51.1527 51.3259 51.3902 51.4616 51.5424 51.7235 51.7657 51.7861 51.8915 51.9492 51.9890 52.0237 52.1429 52.1857 52.3047 52.3730 52.3941 52.5445 52.5764 52.6595 52.8686 53.0329 53.2199 53.7032 53.8807 54.7220 55.5606 56.0570 56.5636 57.0245 57.3707 57.6712 58.0203 58.3115 59.4155 60.0741 60.5285 66.4944 69.1752 69.3724 70.1508 70.2287 70.6211 71.2839 71.3322 71.9977 72.4214 72.8232 73.5419 74.9278 76.1197 76.3208 76.8147 77.0737 77.2788 77.5708 77.8619 78.0838 78.9783 88.3428 91.0544 92.3441 92.5341 273.8504 690.8075 691.8577 693.7526 694.6280 695.7022 696.6424 698.0804 699.1126 700.5058 893.8163 895.2290 902.6681 -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 0.694153 -0.406504 -0.424560 -0.415935 -0.801972 0.464608 0.455018 0.453211 0.428447 -0.879206 0.444340 -0.869183 0.405444 0.423999 0.448651 -0.922949 0.446720 -0.854817 0.422999 -0.904726 0.431563 -0.876423 0.466413 0.422240 -0.890829 0.441891 0.431520 -0.891393 0.427831 0.429450 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 4.3058 9.4065 9.4246 9.4159 8.8020 0.5354 0.5450 0.5468 0.5716 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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:-.8223,-.8449,.9615;-1.984,-.7892,.1802;-.9133,.1417,1.9787;-.7581,-2.1111,1.5971;.3286,-.6362,.1024;1.1811,-.6965,.5867;.4954,-2.0278,3.1246;.5434,.9851,-.554;-.1567,.8287,-3.8256;1.3634,2.2416,1.8495;1.219,2.3702,.8951;1.6579,1.3262,-3.3411;2.0249,.4584,-3.1606;.5462,1.8139,2.1234;1.3884,1.6575,-2.4583;.6277,1.915,-.8598;-.3023,2.1371,-1.0864;1.0217,-1.5567,3.7845;.5015,-.7604,3.9169;-1.0427,.4361,-3.7544;-.8721,-.4186,-3.3166;-.3836,-1.8746,-2.2709;.0153,-1.4805,-1.4699;-1.2242,-2.1995,-1.9409;-2.0047,1.8812,-1.6259;-1.7704,1.4003,-2.4509;-2.2578,1.1864,-1.01;2.59,-.3536,1.6497;2.2713,-.7931,2.4531;2.3634,.5852,1.7744; 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 1063.9787347664 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 1.933e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.037 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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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:-.8253,-.8369,.968;-1.9871,-.7731,.1845;-.9084,.1532,1.9833;-.775,-2.0992,1.6106;.3291,-.6397,.1104;1.1802,-.6999,.5985;.4868,-2.0206,3.1325;.5493,.9783,-.5597;-.1618,.8319,-3.8227;1.3597,2.231,1.8487;1.2236,2.3735,.8948;1.6512,1.344,-3.3516;2.0384,.4852,-3.1736;.5405,1.7931,2.105;1.3746,1.6658,-2.468;.6284,1.9086,-.8664;-.3041,2.1232,-1.0934;1.0236,-1.5611,3.7914;.5099,-.7614,3.9376;-1.0448,.432,-3.7518;-.8649,-.4193,-3.3111;-.3722,-1.8763,-2.2727;.0316,-1.4816,-1.4754;-1.2199,-2.1765,-1.9385;-2.0005,1.8709,-1.6239;-1.7658,1.3911,-2.4502;-2.2537,1.1742,-1.0103;2.581,-.3639,1.6409;2.2648,-.7998,2.4477;2.3576,.5752,1.7678; 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 1064.4125763520 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 1.935e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 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 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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 0.9071 0.8744 0.8802 0.8759 0.6372 0.1465 0.1204 0.1606 0.7259 0.6589 0.1192 0.7194 0.7140 0.7685 0.1282 0.1104 0.8152 0.6780 0.1440 0.6722 0.1571 0.7944 0.1095 0.7032 0.1615 0.1345 0.6801 0.7969 0.6715 0.7691 0.7264 0.7104 0 1 0 2 0 3 0 4 4 5 4 7 4 22 5 27 6 17 7 15 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 14 15 15 16 16 24 17 18 17 28 19 20 19 25 20 21 21 22 21 23 24 25 24 26 27 28 27 29 -0.013272715 -1009.953869277934 10.03977 -10.22019 -0.18042 8.03838 -8.66432 -0.62593 -10.55014 11.25251 0.70236 0.95795 2.43490 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:-.8257,-.8371,.9682;-1.9867,-.7748,.1835;-.9113,.1539,1.9827;-.7756,-2.0996,1.6104;.3283,-.6402,.1109;1.1802,-.6984,.599;.485,-2.0198,3.1342;.5487,.9785,-.5593;-.1605,.8316,-3.8261;1.3614,2.2299,1.8472;1.2233,2.3703,.8938;1.6496,1.349,-3.3545;2.0395,.4903,-3.18;.5426,1.7938,2.1061;1.3755,1.6684,-2.4687;.6282,1.9076,-.8692;-.3051,2.1235,-1.0924;1.0231,-1.5604,3.7927;.5113,-.7604,3.9392;-1.0434,.4322,-3.7516;-.862,-.4205,-3.3139;-.374,-1.8749,-2.2709;.031,-1.4825,-1.4728;-1.2209,-2.1775,-1.9364;-2,1.8701,-1.6241;-1.7673,1.388,-2.4497;-2.2523,1.1753,-1.0079;2.5809,-.3657,1.6428;2.2656,-.8023,2.4495;2.3575,.5737,1.7696; 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 1064.3702225228 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 1.934e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.031 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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59.3715 60.0395 60.5479 66.5178 69.1483 69.3479 70.1314 70.1846 70.6957 71.2537 71.4077 71.9685 72.4758 72.9094 73.5898 74.9658 76.0895 76.2577 76.7993 77.0749 77.3822 77.6177 77.9454 78.1505 79.0587 88.3701 91.0498 92.3988 92.5000 273.8516 690.8414 691.8740 693.7604 694.6149 695.8164 696.6546 698.1155 699.2306 700.5820 893.8211 895.1846 902.6230 -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 0.694943 -0.407721 -0.425117 -0.414868 -0.803108 0.465520 0.455520 0.452250 0.429015 -0.880035 0.443445 -0.869900 0.404772 0.425537 0.449128 -0.923859 0.447140 -0.854368 0.422487 -0.904977 0.431447 -0.875123 0.465216 0.422766 -0.891853 0.442146 0.431881 -0.890308 0.428292 0.429734 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 4.3051 9.4077 9.4251 9.4149 8.8031 0.5345 0.5445 0.5477 0.5710 8.8800 0.5566 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-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 0.9070 0.8745 0.8801 0.8764 0.6371 0.1464 0.1205 0.1606 0.7258 0.6590 0.1192 0.7193 0.7139 0.7688 0.1282 0.1107 0.8153 0.6776 0.1439 0.6720 0.1572 0.7944 0.1095 0.7031 0.1614 0.1343 0.6798 0.7969 0.6714 0.7691 0.7263 0.7103 0 1 0 2 0 3 0 4 4 5 4 7 4 22 5 27 6 17 7 15 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 14 15 15 16 16 24 17 18 17 28 19 20 19 25 20 21 21 22 21 23 24 25 24 26 27 28 27 29 -0.013269203 -1009.953883176624 10.05176 -10.22519 -0.17344 8.03932 -8.66597 -0.62664 -10.54261 11.25203 0.70942 0.96231 2.44599 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:-.8262,-.8386,.9686;-1.9858,-.7786,.1824;-.9159,.1535,1.9821;-.7756,-2.1019,1.61;.3273,-.6414,.1129;1.1805,-.698,.5999;.4796,-2.0184,3.1385;.5471,.9773,-.5641;-.1587,.8322,-3.8299;1.365,2.2258,1.8451;1.2269,2.3618,.8917;1.6458,1.3636,-3.362;2.0425,.5053,-3.198;.5449,1.7967,2.1082;1.3771,1.6748,-2.4701;.6275,1.9062,-.8728;-.3053,2.1232,-1.0976;1.0208,-1.5584,3.795;.5129,-.7578,3.9433;-1.0404,.4302,-3.754;-.8583,-.4219,-3.3149;-.3781,-1.8731,-2.265;.0262,-1.4826,-1.465;-1.2247,-2.1797,-1.9322;-2.0005,1.8673,-1.6237;-1.7659,1.3861,-2.4493;-2.2502,1.1726,-1.0059;2.5812,-.3691,1.6489;2.2667,-.8067,2.4552;2.3606,.5715,1.7749; 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 1064.2080698648 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 1.932e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.101 sec Total time needed 0.127 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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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 1064.0933708236 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 1.933e-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 0.110 sec Total time needed 0.132 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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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:-.8281,-.8375,.9752;-1.987,-.7748,.1874;-.9159,.1566,1.9874;-.7835,-2.0992,1.621;.3277,-.6462,.1221;1.1799,-.7055,.6099;.4669,-2.012,3.1479;.5559,.9695,-.5715;-.159,.8353,-3.8342;1.3696,2.2169,1.8391;1.2321,2.3564,.8859;1.6374,1.3981,-3.3842;2.0557,.5484,-3.2309;.5486,1.787,2.1009;1.364,1.6942,-2.4889;.6323,1.8973,-.884;-.3035,2.1118,-1.1005;1.0139,-1.5604,3.8047;.5152,-.754,3.9585;-1.0367,.425,-3.7549;-.8485,-.4243,-3.313;-.3781,-1.8719,-2.2567;.026,-1.4812,-1.4566;-1.2276,-2.1717,-1.9257;-1.9959,1.8579,-1.6241;-1.7661,1.3774,-2.4512;-2.2465,1.1633,-1.0068;2.5795,-.3795,1.6557;2.2613,-.8156,2.4614;2.3576,.5609,1.7784; 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 1063.9329596575 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 1.936e-02 Time for diagonalization 0.023 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.042 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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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:-.829,-.8369,.9808;-1.988,-.7737,.193;-.9149,.1587,1.9914;-.7867,-2.0978,1.6289;.3268,-.6493,.1268;1.1789,-.7112,.6142;.4614,-2.0084,3.1533;.5612,.9647,-.5774;-.1609,.8367,-3.8367;1.3718,2.2119,1.8358;1.2379,2.3503,.8819;1.6291,1.4209,-3.3988;2.0663,.5782,-3.2572;.5496,1.7827,2.0954;1.3624,1.7042,-2.4974;.6344,1.8929,-.8893;-.3026,2.1048,-1.1031;1.0073,-1.5611,3.8138;.5125,-.7521,3.9659;-1.0359,.4208,-3.7578;-.8454,-.4244,-3.3089;-.3775,-1.8721,-2.2526;.0261,-1.4813,-1.4524;-1.2293,-2.1674,-1.9235;-1.9948,1.8527,-1.625;-1.7639,1.3719,-2.4517;-2.2444,1.1581,-1.0073;2.5789,-.387,1.6615;2.2567,-.8194,2.4677;2.3595,.5545,1.7806; 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 1063.5220906562 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 1.940e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.036 sec Total time needed 0.047 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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-6.4438 -6.3142 5.6740 6.2932 7.1587 7.4275 8.0238 8.4082 9.1761 9.4020 9.6631 9.7904 10.9018 11.0640 11.6220 11.7275 11.7941 11.9959 12.2054 12.3339 12.4789 13.0113 14.4968 16.2293 16.6704 17.8357 18.5541 24.9003 25.6934 25.9232 26.1823 26.8912 26.9764 27.4217 27.7641 27.9388 28.5755 28.9337 29.0263 29.2658 29.4128 29.5802 29.7743 30.1193 30.3187 30.7497 30.8961 31.2250 31.6371 31.9043 32.2669 32.3952 32.4982 32.8497 33.1127 33.5762 33.7725 33.9968 34.2905 34.4817 34.5275 34.7897 35.5858 35.7610 35.9304 36.1047 36.4176 36.6837 37.1094 37.1989 37.4008 37.8962 38.0668 38.8928 39.1815 39.6519 40.1502 40.5489 41.0046 41.2794 41.7992 42.1088 42.5895 43.9077 44.0453 44.5039 45.2333 45.5453 48.4574 49.5066 49.7452 50.3592 50.4876 50.8792 51.1364 51.3510 51.3867 51.4557 51.5289 51.7423 51.7784 51.8087 51.9105 51.9468 51.9807 52.0120 52.1410 52.2114 52.3074 52.3923 52.4021 52.5443 52.5826 52.6909 52.8823 53.0698 53.2317 53.6966 53.8921 54.7820 55.5591 56.0930 56.5608 56.9851 57.3699 57.6998 57.9871 58.3175 59.3638 60.0487 60.5587 66.5809 69.1902 69.3507 70.1081 70.1655 70.7493 71.2666 71.4289 71.9621 72.5299 72.9181 73.5153 74.9888 76.1402 76.2571 76.8046 77.1482 77.3822 77.6507 77.9462 78.1323 79.0759 88.4081 91.0225 92.3880 92.5096 273.8621 690.8570 691.9151 693.7948 694.6184 695.8575 696.6638 698.1455 699.2520 700.5417 893.7983 895.1703 902.5785 -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 0.695103 -0.407914 -0.425347 -0.415370 -0.802018 0.465560 0.456350 0.451743 0.428939 -0.880023 0.443068 -0.869368 0.403870 0.426454 0.449499 -0.923254 0.447667 -0.854867 0.421948 -0.906098 0.431480 -0.875440 0.465730 0.422441 -0.891993 0.441824 0.432469 -0.890601 0.428234 0.429912 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 4.3049 9.4079 9.4253 9.4154 8.8020 0.5344 0.5437 0.5483 0.5711 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-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 0.9053 0.8742 0.8781 0.8794 0.6368 0.1439 0.1213 0.1609 0.7239 0.6621 0.1208 0.7180 0.7152 0.7675 0.1283 0.1095 0.8161 0.6761 0.1449 0.6700 0.1587 0.7952 0.1098 0.7022 0.1620 0.1351 0.6786 0.7969 0.6712 0.7678 0.7260 0.7099 0 1 0 2 0 3 0 4 4 5 4 7 4 22 5 27 6 17 7 15 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 14 15 15 16 16 24 17 18 17 28 19 20 19 25 20 21 21 22 21 23 24 25 24 26 27 28 27 29 -0.013248273 -1009.953914352306 10.12959 -10.25564 -0.12605 8.04806 -8.64199 -0.59393 -10.65992 11.35894 0.69902 0.92589 2.35344 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:-.8291,-.8378,.9829;-1.9884,-.7753,.1959;-.9144,.1584,1.9928;-.7855,-2.0984,1.6314;.3261,-.6504,.1277;1.1781,-.714,.6146;.4584,-2.0095,3.1579;.5615,.9626,-.5797;-.1618,.8375,-3.8386;1.3739,2.2107,1.8339;1.2389,2.349,.8802;1.6278,1.4295,-3.4052;2.0686,.5893,-3.2672;.5511,1.7844,2.0948;1.3604,1.7083,-2.5027;.6364,1.8909,-.8903;-.2999,2.1049,-1.1041;1.0047,-1.5588,3.8161;.5069,-.7521,3.9676;-1.0359,.4201,-3.7577;-.8434,-.4255,-3.3106;-.3785,-1.8715,-2.2517;.0252,-1.4845,-1.4497;-1.2304,-2.1684,-1.9243;-1.9936,1.8516,-1.6239;-1.7643,1.3717,-2.4517;-2.2449,1.1566,-1.0073;2.5801,-.3896,1.6653;2.2571,-.8204,2.472;2.3624,.5525,1.7834; 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 1063.2930876963 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 1.942e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.029 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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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:-.8291,-.8378,.9829;-1.9884,-.7753,.1959;-.9144,.1584,1.9928;-.7855,-2.0984,1.6314;.3261,-.6504,.1277;1.1781,-.714,.6146;.4584,-2.0095,3.1579;.5615,.9626,-.5797;-.1618,.8375,-3.8386;1.3739,2.2107,1.8339;1.2389,2.349,.8802;1.6278,1.4295,-3.4052;2.0686,.5893,-3.2672;.5511,1.7844,2.0948;1.3604,1.7083,-2.5027;.6364,1.8909,-.8903;-.2999,2.1049,-1.1041;1.0047,-1.5588,3.8161;.5069,-.7521,3.9676;-1.0359,.4201,-3.7577;-.8434,-.4255,-3.3106;-.3785,-1.8715,-2.2517;.0252,-1.4845,-1.4497;-1.2304,-2.1684,-1.9243;-1.9936,1.8516,-1.6239;-1.7643,1.3717,-2.4517;-2.2449,1.1566,-1.0073;2.5801,-.3896,1.6653;2.2571,-.8204,2.472;2.3624,.5525,1.7834; 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 1063.2930876963 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 1.942e-02 Time for diagonalization 0.010 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 0.036 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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