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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6116,.1234,-.1367;-.7519,.2107,-1.2553;-2.6161,1.0791,-.233;-2.2083,-1.1653,-.142;-.7944,.3018,1.0598;-1.3572,.3546,1.8348;2.6402,-.6318,.8497;1.6988,2.226,-.565;.1794,-1.9335,-1.7083;1.2289,-1.7532,1.2037;.9644,-2.2488,.4148;1.4523,2.2342,1.4187;2.1582,1.566,1.4159;.5363,-1.0771,1.2798;.643,1.7104,1.3363;1.8051,1.779,-1.4192;.9747,1.3027,-1.5166;3.26,.0973,.6585;2.9763,.4426,-.1981;-.0363,-2.7485,-1.2465;-.8923,-2.5254,-.8585; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 656.8221025513 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 2.105e-02 Time for diagonalization 0.006 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 0.021 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6116,.1234,-.1367;-.7519,.2107,-1.2553;-2.6161,1.0791,-.233;-2.2083,-1.1653,-.142;-.7944,.3018,1.0598;-1.3572,.3546,1.8348;2.6402,-.6318,.8497;1.6988,2.226,-.565;.1794,-1.9335,-1.7083;1.2289,-1.7532,1.2037;.9644,-2.2488,.4148;1.4523,2.2342,1.4187;2.1582,1.566,1.4159;.5363,-1.0771,1.2798;.643,1.7104,1.3363;1.8051,1.779,-1.4192;.9747,1.3027,-1.5166;3.26,.0973,.6585;2.9763,.4426,-.1981;-.0363,-2.7485,-1.2465;-.8923,-2.5254,-.8585; -781.17644905 656.82210255 -1437.99855160 -2406.20941142 968.21085982 -1557.76266412 776.58621507 2.00591078 46.000014864924 46.000014864924 92.000029729849 -49.180510761113 -4.175847412638 -53.356358173752 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 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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 0.0000 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 0.0000 0.0000 0.0000 -677.9988 -677.8076 -677.5384 -527.0914 -526.7270 -526.4029 -526.2316 -526.1808 -526.0461 -188.2152 -31.7359 -30.5195 -30.3290 -27.1286 -26.6232 -26.3976 -26.3244 -26.0440 -25.8617 -13.6108 -12.7628 -12.3771 -12.1958 -12.0992 -11.9598 -11.7896 -11.3420 -11.2258 -9.7251 -9.5193 -9.0138 -8.8624 -8.7656 -8.6031 -8.4450 -8.3030 -8.0892 -8.0322 -7.6755 -7.3166 -6.8283 -6.4066 -6.2937 -6.2456 -5.9605 -5.8818 6.1774 7.3365 7.7187 8.6246 9.4620 9.7622 10.0322 10.9265 11.3170 11.3797 11.6839 12.3051 12.4370 12.5986 14.5601 16.1065 16.7780 17.5611 18.7880 26.2691 26.7248 27.1053 27.6157 27.7031 28.1076 29.3015 29.4496 29.7936 30.1295 30.5270 30.7498 31.1246 31.3858 31.7217 31.8739 32.0574 32.3072 32.3504 33.6281 33.9661 34.4029 34.7113 35.1734 35.2980 35.6766 35.8572 36.4554 36.6213 36.9378 37.1208 37.6912 38.1890 38.4466 38.9757 39.0972 40.1959 40.4179 40.9290 41.3512 42.6398 43.1029 43.5782 44.1258 45.3230 46.0511 48.9359 49.7953 50.1575 50.6292 51.2570 51.6784 51.9176 51.9703 52.2328 52.2794 52.3767 52.5705 52.6283 52.7305 52.7608 52.8502 52.9917 53.2239 53.6443 53.6890 53.7360 54.1829 54.9199 55.2402 56.3992 56.7855 57.4065 57.7933 58.8901 59.8034 60.5755 66.2076 69.3330 69.6400 70.3851 70.5824 71.1652 71.6592 71.9036 72.8484 75.1641 76.1019 76.3672 77.0745 77.4270 77.7915 78.0470 88.0778 91.3032 92.6236 92.7802 274.3192 692.0237 693.7766 694.4196 696.8130 697.8879 698.5033 893.5890 894.9786 902.6650 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.699161 -0.418967 -0.388331 -0.423197 -0.739546 0.422682 0.434868 0.421584 0.428631 -0.899440 0.424930 -0.896750 0.420837 0.445232 0.430374 -0.891672 0.429143 -0.899981 0.411024 -0.858242 0.447658 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3008 9.4190 9.3883 9.4232 8.7395 0.5773 0.5651 0.5784 0.5714 8.8994 0.5751 8.8968 0.5792 0.5548 0.5696 8.8917 0.5709 8.9000 0.5890 8.8582 0.5523 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6992 -0.4190 -0.3883 -0.4232 -0.7395 0.4227 0.4349 0.4216 0.4286 -0.8994 0.4249 -0.8968 0.4208 0.4452 0.4304 -0.8917 0.4291 -0.9000 0.4110 -0.8582 0.4477 3.6644 0.9852 1.0183 0.9791 1.8888 0.7959 0.8364 0.8429 0.8096 1.6318 0.8380 1.6214 0.8458 0.8191 0.8288 1.6149 0.8244 1.6154 0.8457 1.6700 0.8088 3.6644 0.9852 1.0183 0.9791 1.8888 0.7959 0.8364 0.8429 0.8096 1.6318 0.8380 1.6214 0.8458 0.8191 0.8288 1.6149 0.8244 1.6154 0.8457 1.6700 0.8088 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 0.8537 0.9852 0.8716 0.8712 0.7881 0.1022 0.1365 0.7010 0.1164 0.7295 0.7832 0.7330 0.7110 0.1078 0.7252 0.7396 0.1220 0.7600 0.7545 0.7381 0 1 0 2 0 3 0 4 4 5 4 13 6 9 6 17 7 11 7 15 8 19 9 10 9 13 10 19 11 12 11 14 12 17 15 16 17 18 19 20 -0.008097253 -781.110223722148 16.44168 -17.55357 -1.11189 -1.03099 0.48654 -0.54445 3.91384 -3.74221 0.17163 1.24987 3.17692 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6121,.1239,-.137;-.752,.2098,-1.2553;-2.6176,1.0778,-.2346;-2.2068,-1.1663,-.1411;-.7951,.3058,1.0603;-1.3569,.3566,1.8356;2.6397,-.6328,.8417;1.7021,2.2245,-.56;.1837,-1.9424,-1.7114;1.2291,-1.7474,1.2;.9601,-2.2473,.4151;1.4523,2.2317,1.4214;2.1585,1.5643,1.4175;.5322,-1.0764,1.2813;.6434,1.7074,1.3374;1.8101,1.779,-1.4149;.9789,1.3034,-1.5144;3.2544,.1018,.6537;2.9708,.4457,-.2036;-.037,-2.7535,-1.2454;-.8882,-2.5215,-.8537; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 656.9978792908 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 2.106e-02 Time for diagonalization 0.006 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 0.022 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6121,.1239,-.137;-.752,.2098,-1.2553;-2.6176,1.0778,-.2346;-2.2068,-1.1663,-.1411;-.7951,.3058,1.0603;-1.3569,.3566,1.8356;2.6397,-.6328,.8417;1.7021,2.2245,-.56;.1837,-1.9424,-1.7114;1.2291,-1.7474,1.2;.9601,-2.2473,.4151;1.4523,2.2317,1.4214;2.1585,1.5643,1.4175;.5322,-1.0764,1.2813;.6434,1.7074,1.3374;1.8101,1.779,-1.4149;.9789,1.3034,-1.5144;3.2544,.1018,.6537;2.9708,.4457,-.2036;-.037,-2.7535,-1.2454;-.8882,-2.5215,-.8537; -781.17661671 656.99787929 -1438.17449600 -2406.56744889 968.39295290 -1557.76303264 776.58641594 2.00591074 46.000022402216 46.000022402216 92.000044804432 -49.180641194227 -4.175998887290 -53.356640081517 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 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7.3333 7.7319 8.6294 9.4793 9.7759 10.0392 10.9311 11.3174 11.4005 11.6870 12.3020 12.4456 12.6172 14.5562 16.0961 16.7710 17.5642 18.7867 26.2652 26.7188 27.1042 27.6214 27.7031 28.1013 29.2926 29.4514 29.7921 30.1392 30.5295 30.7565 31.1145 31.3934 31.7302 31.8710 32.0961 32.3251 32.3755 33.6392 33.9808 34.4031 34.7461 35.1791 35.3245 35.6749 35.8655 36.4664 36.6263 36.9475 37.1453 37.7016 38.1905 38.4421 38.9742 39.0981 40.1934 40.4029 40.9287 41.3446 42.6415 43.0650 43.5425 44.1433 45.3446 46.0612 48.9255 49.7898 50.1673 50.6358 51.2529 51.6823 51.9180 51.9654 52.2465 52.2850 52.3677 52.5687 52.6296 52.7292 52.7603 52.8567 52.9982 53.2275 53.6428 53.6895 53.7496 54.1996 54.9197 55.2410 56.4052 56.8033 57.4079 57.7993 58.9045 59.8203 60.5605 66.1776 69.3411 69.6606 70.3869 70.5750 71.1717 71.6872 71.8946 72.8806 75.1491 76.1303 76.3745 77.0884 77.3922 77.7847 78.0959 88.0604 91.2994 92.6173 92.7881 274.3070 692.0362 693.7880 694.4325 696.8327 697.8949 698.5446 893.5871 894.9781 902.6632 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.699633 -0.418980 -0.387905 -0.423465 -0.739977 0.422608 0.435118 0.421781 0.428362 -0.899405 0.424731 -0.897393 0.421273 0.445255 0.430385 -0.891219 0.429036 -0.900787 0.411229 -0.858270 0.447988 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3004 9.4190 9.3879 9.4235 8.7400 0.5774 0.5649 0.5782 0.5716 8.8994 0.5753 8.8974 0.5787 0.5547 0.5696 8.8912 0.5710 8.9008 0.5888 8.8583 0.5520 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6996 -0.4190 -0.3879 -0.4235 -0.7400 0.4226 0.4351 0.4218 0.4284 -0.8994 0.4247 -0.8974 0.4213 0.4453 0.4304 -0.8912 0.4290 -0.9008 0.4112 -0.8583 0.4480 3.6638 0.9849 1.0189 0.9789 1.8884 0.7960 0.8360 0.8429 0.8096 1.6318 0.8383 1.6211 0.8455 0.8191 0.8289 1.6161 0.8243 1.6151 0.8458 1.6700 0.8088 3.6638 0.9849 1.0189 0.9789 1.8884 0.7960 0.8360 0.8429 0.8096 1.6318 0.8383 1.6211 0.8455 0.8191 0.8289 1.6161 0.8243 1.6151 0.8458 1.6700 0.8088 -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 0.8546 0.9857 0.8706 0.8702 0.7882 0.1023 0.1363 0.7008 0.1170 0.7288 0.7839 0.7328 0.7110 0.1082 0.7244 0.7394 0.1226 0.7603 0.7533 0.7373 0 1 0 2 0 3 0 4 4 5 4 13 6 9 6 17 7 11 7 15 8 19 9 10 9 13 10 19 11 12 11 14 12 17 15 16 17 18 19 20 -0.008102900 -781.110243376843 16.44585 -17.55590 -1.11005 -1.03384 0.48145 -0.55239 3.91566 -3.74558 0.17009 1.25151 3.18107 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6123,.1241,-.1372;-.7505,.2087,-1.254;-2.6197,1.0749,-.2375;-2.2034,-1.1682,-.139;-.7968,.311,1.0616;-1.3581,.3598,1.8371;2.6325,-.6284,.8364;1.7067,2.2227,-.5528;.1896,-1.9584,-1.717;1.2263,-1.7443,1.1988;.9578,-2.2416,.4121;1.4538,2.2266,1.4253;2.1591,1.5582,1.416;.5341,-1.0683,1.2778;.6439,1.7039,1.34;1.814,1.7832,-1.4113;.9842,1.3043,-1.5102;3.2523,.1014,.6452;2.9627,.4523,-.2075;-.0379,-2.7603,-1.2382;-.8887,-2.5172,-.8531; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 657.1336094517 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 2.107e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 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 4 163.80260959999998 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7.3208 7.7304 8.6372 9.4914 9.7726 10.0426 10.9273 11.3216 11.4077 11.7057 12.2956 12.4477 12.6347 14.5501 16.0830 16.7561 17.5665 18.7822 26.2591 26.7211 27.0891 27.6176 27.6949 28.0848 29.2919 29.4458 29.7907 30.1426 30.5446 30.7570 31.1125 31.3973 31.7383 31.8746 32.1115 32.3266 32.3854 33.6375 33.9942 34.4020 34.7605 35.1813 35.3481 35.6601 35.8706 36.4707 36.6316 36.9501 37.1474 37.7066 38.1954 38.4334 38.9649 39.0984 40.1855 40.4078 40.9370 41.3374 42.6489 43.0405 43.5183 44.1700 45.3826 46.0859 48.9182 49.7826 50.1642 50.6408 51.2565 51.6786 51.9087 51.9531 52.2425 52.2757 52.3776 52.5613 52.6184 52.7220 52.7528 52.8562 52.9934 53.2331 53.6303 53.6960 53.7443 54.2003 54.9040 55.2300 56.4075 56.8323 57.4219 57.8362 58.9124 59.8428 60.5630 66.1357 69.3555 69.6789 70.4055 70.5718 71.1940 71.7076 71.8732 72.9120 75.1273 76.1384 76.4009 77.0949 77.3824 77.8208 78.0967 88.0357 91.3005 92.6064 92.7929 274.2933 692.0485 693.7834 694.4618 696.8701 697.9080 698.5985 893.5812 894.9769 902.6636 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.700334 -0.418989 -0.387351 -0.423748 -0.740715 0.422719 0.434743 0.421827 0.427680 -0.899560 0.425087 -0.897483 0.420927 0.445145 0.430428 -0.890555 0.428953 -0.901181 0.410987 -0.857998 0.448751 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2997 9.4190 9.3874 9.4237 8.7407 0.5773 0.5653 0.5782 0.5723 8.8996 0.5749 8.8975 0.5791 0.5549 0.5696 8.8906 0.5710 8.9012 0.5890 8.8580 0.5512 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7003 -0.4190 -0.3874 -0.4237 -0.7407 0.4227 0.4347 0.4218 0.4277 -0.8996 0.4251 -0.8975 0.4209 0.4451 0.4304 -0.8906 0.4290 -0.9012 0.4110 -0.8580 0.4488 3.6628 0.9846 1.0197 0.9787 1.8876 0.7959 0.8365 0.8431 0.8096 1.6319 0.8381 1.6212 0.8461 0.8192 0.8290 1.6177 0.8243 1.6149 0.8466 1.6705 0.8085 3.6628 0.9846 1.0197 0.9787 1.8876 0.7959 0.8365 0.8431 0.8096 1.6319 0.8381 1.6212 0.8461 0.8192 0.8290 1.6177 0.8243 1.6149 0.8466 1.6705 0.8085 -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 0.8558 0.9865 0.8693 0.8688 0.7880 0.1024 0.1373 0.7003 0.1179 0.7280 0.7852 0.7319 0.7108 0.1090 0.7238 0.7389 0.1237 0.7605 0.7520 0.7358 0 1 0 2 0 3 0 4 4 5 4 13 6 9 6 17 7 11 7 15 8 19 9 10 9 13 10 19 11 12 11 14 12 17 15 16 17 18 19 20 -0.008111132 -781.110244848664 16.44194 -17.55891 -1.11697 -1.01919 0.47380 -0.54539 3.90539 -3.75178 0.15361 1.25246 3.18350 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6106,.1246,-.1377;-.7465,.2095,-1.2523;-2.6201,1.0726,-.241;-2.1991,-1.1693,-.1382;-.7976,.3141,1.0622;-1.3598,.3617,1.8375;2.6291,-.6264,.8308;1.7034,2.2291,-.551;.1933,-1.9716,-1.7217;1.2253,-1.7407,1.1968;.9545,-2.2412,.4128;1.4555,2.2234,1.4245;2.1592,1.5527,1.4187;.5333,-1.0644,1.276;.6437,1.7027,1.3444;1.8162,1.7815,-1.4048;.9835,1.3095,-1.5087;3.2522,.1009,.6408;2.9647,.4549,-.2117;-.0397,-2.7657,-1.2327;-.8909,-2.5137,-.8521; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 657.4007314664 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 2.106e-02 Time for diagonalization 0.005 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 0.019 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 4 163.80260959999998 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894.9833 902.6723 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.700294 -0.418715 -0.387233 -0.423917 -0.740600 0.422507 0.434604 0.422436 0.427287 -0.899879 0.425358 -0.897909 0.421041 0.445254 0.430414 -0.890960 0.429165 -0.902011 0.411691 -0.857986 0.449159 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2997 9.4187 9.3872 9.4239 8.7406 0.5775 0.5654 0.5776 0.5727 8.8999 0.5746 8.8979 0.5790 0.5547 0.5696 8.8910 0.5708 8.9020 0.5883 8.8580 0.5508 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7003 -0.4187 -0.3872 -0.4239 -0.7406 0.4225 0.4346 0.4224 0.4273 -0.8999 0.4254 -0.8979 0.4210 0.4453 0.4304 -0.8910 0.4292 -0.9020 0.4117 -0.8580 0.4492 3.6628 0.9849 1.0199 0.9787 1.8876 0.7961 0.8367 0.8424 0.8095 1.6317 0.8380 1.6209 0.8461 0.8191 0.8291 1.6179 0.8241 1.6143 0.8461 1.6705 0.8084 3.6628 0.9849 1.0199 0.9787 1.8876 0.7961 0.8367 0.8424 0.8095 1.6317 0.8380 1.6209 0.8461 0.8191 0.8291 1.6179 0.8241 1.6143 0.8461 1.6705 0.8084 -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 0.8569 0.9867 0.8680 0.8685 0.7882 0.1024 0.1375 0.7001 0.1177 0.7277 0.7861 0.7315 0.7106 0.1092 0.7235 0.7388 0.1240 0.7603 0.7511 0.7346 0 1 0 2 0 3 0 4 4 5 4 13 6 9 6 17 7 11 7 15 8 19 9 10 9 13 10 19 11 12 11 14 12 17 15 16 17 18 19 20 -0.008115081 -781.110240947935 16.41806 -17.54659 -1.12853 -1.00759 0.47411 -0.53347 3.90089 -3.76031 0.14058 1.25616 3.19291 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6084,.1252,-.1385;-.7425,.2118,-1.2509;-2.6198,1.071,-.2441;-2.1955,-1.1693,-.1393;-.7982,.3156,1.0625;-1.3622,.3619,1.837;2.6307,-.6292,.8263;1.7017,2.2303,-.548;.1964,-1.9809,-1.7225;1.2247,-1.7377,1.1948;.9508,-2.2433,.415;1.4555,2.2225,1.4282;2.1601,1.5521,1.4163;.5304,-1.0639,1.2757;.6438,1.702,1.3448;1.8097,1.7928,-1.4078;.9826,1.3112,-1.5068;3.2542,.0988,.6413;2.9715,.4551,-.2119;-.0439,-2.7713,-1.2315;-.8921,-2.5103,-.848; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 657.3282576901 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 2.101e-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 0.015 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 4 163.80260959999998 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7.3093 7.7372 8.6553 9.5073 9.7640 10.0359 10.9355 11.3303 11.4084 11.7219 12.3166 12.4526 12.6526 14.5683 16.0932 16.7548 17.5640 18.7916 26.2663 26.7318 27.0993 27.6263 27.6970 28.0872 29.2901 29.4411 29.7873 30.1203 30.5451 30.7636 31.1058 31.3948 31.7469 31.8829 32.1015 32.3300 32.3966 33.6296 34.0236 34.4075 34.7902 35.1828 35.3780 35.6872 35.8657 36.4803 36.6368 36.9484 37.1518 37.7192 38.1989 38.4533 38.9588 39.1088 40.1836 40.3783 40.9314 41.3475 42.6352 42.9797 43.4707 44.1884 45.4085 46.0810 48.9293 49.7903 50.1528 50.6516 51.2599 51.6843 51.9217 51.9608 52.2569 52.2874 52.3754 52.5720 52.6213 52.7277 52.7666 52.8663 53.0016 53.2498 53.6498 53.7075 53.7644 54.2004 54.8993 55.2504 56.4278 56.8842 57.4356 57.8421 58.9173 59.8383 60.5618 66.1496 69.3664 69.7151 70.4202 70.5930 71.2253 71.7361 71.8921 72.9375 75.1303 76.1467 76.4130 77.1176 77.4169 77.8215 78.1391 88.0438 91.3234 92.6192 92.7950 274.3146 692.0608 693.8081 694.4928 696.8926 697.9198 698.6144 893.5800 894.9888 902.6769 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.699950 -0.418313 -0.387222 -0.423864 -0.740335 0.422565 0.435169 0.421857 0.427023 -0.899859 0.425111 -0.897781 0.420961 0.445532 0.430621 -0.891567 0.429149 -0.901143 0.411012 -0.858346 0.449481 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3001 9.4183 9.3872 9.4239 8.7403 0.5774 0.5648 0.5781 0.5730 8.8999 0.5749 8.8978 0.5790 0.5545 0.5694 8.8916 0.5709 8.9011 0.5890 8.8583 0.5505 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6999 -0.4183 -0.3872 -0.4239 -0.7403 0.4226 0.4352 0.4219 0.4270 -0.8999 0.4251 -0.8978 0.4210 0.4455 0.4306 -0.8916 0.4291 -0.9011 0.4110 -0.8583 0.4495 3.6632 0.9854 1.0199 0.9789 1.8880 0.7961 0.8362 0.8431 0.8095 1.6317 0.8382 1.6211 0.8461 0.8189 0.8289 1.6163 0.8243 1.6150 0.8463 1.6699 0.8085 3.6632 0.9854 1.0199 0.9789 1.8880 0.7961 0.8362 0.8431 0.8095 1.6317 0.8382 1.6211 0.8461 0.8189 0.8289 1.6163 0.8243 1.6150 0.8463 1.6699 0.8085 -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 0.8577 0.9868 0.8671 0.8687 0.7882 0.1025 0.1375 0.6996 0.1180 0.7280 0.7867 0.7316 0.7103 0.1093 0.7236 0.7386 0.1238 0.7601 0.7528 0.7334 0 1 0 2 0 3 0 4 4 5 4 13 6 9 6 17 7 11 7 15 8 19 9 10 9 13 10 19 11 12 11 14 12 17 15 16 17 18 19 20 -0.008112128 -781.110250124898 16.40798 -17.52640 -1.11842 -1.02124 0.47108 -0.55016 3.90862 -3.76135 0.14727 1.25508 3.19016 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6077,.1247,-.1391;-.7423,.2118,-1.2516;-2.6197,1.0701,-.2448;-2.1949,-1.1699,-.1411;-.7982,.3151,1.0622;-1.3627,.3612,1.8361;2.6334,-.6293,.8285;1.7019,2.2319,-.5467;.197,-1.9863,-1.7217;1.2249,-1.7376,1.1946;.9508,-2.2427,.4147;1.4562,2.2222,1.4303;2.1608,1.5526,1.4173;.5314,-1.063,1.2753;.645,1.7016,1.3442;1.8104,1.796,-1.407;.9826,1.3151,-1.5081;3.2549,.0997,.6394;2.968,.4539,-.2127;-.048,-2.7746,-1.2299;-.8942,-2.5083,-.8473; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 657.2525969438 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 2.101e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.016 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 4 163.80260959999998 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902.6699 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.699817 -0.418223 -0.387366 -0.423920 -0.740249 0.422708 0.435099 0.421853 0.426731 -0.899858 0.424994 -0.897640 0.420983 0.445542 0.430572 -0.891302 0.429085 -0.901109 0.411058 -0.858515 0.449741 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3002 9.4182 9.3874 9.4239 8.7402 0.5773 0.5649 0.5781 0.5733 8.8999 0.5750 8.8976 0.5790 0.5545 0.5694 8.8913 0.5709 8.9011 0.5889 8.8585 0.5503 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6998 -0.4182 -0.3874 -0.4239 -0.7402 0.4227 0.4351 0.4219 0.4267 -0.8999 0.4250 -0.8976 0.4210 0.4455 0.4306 -0.8913 0.4291 -0.9011 0.4111 -0.8585 0.4497 3.6633 0.9854 1.0196 0.9789 1.8882 0.7959 0.8362 0.8431 0.8096 1.6316 0.8383 1.6212 0.8460 0.8189 0.8289 1.6166 0.8243 1.6150 0.8463 1.6696 0.8085 3.6633 0.9854 1.0196 0.9789 1.8882 0.7959 0.8362 0.8431 0.8096 1.6316 0.8383 1.6212 0.8460 0.8189 0.8289 1.6166 0.8243 1.6150 0.8463 1.6696 0.8085 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 0.8583 0.9866 0.8665 0.8691 0.7881 0.1025 0.1372 0.6999 0.1179 0.7280 0.7871 0.7318 0.7103 0.1092 0.7238 0.7387 0.1236 0.7603 0.7527 0.7327 0 1 0 2 0 3 0 4 4 5 4 13 6 9 6 17 7 11 7 15 8 19 9 10 9 13 10 19 11 12 11 14 12 17 15 16 17 18 19 20 -0.008109793 -781.110253211630 16.40705 -17.52170 -1.11465 -1.01707 0.46982 -0.54726 3.91495 -3.76703 0.14793 1.25053 3.17859 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6077,.1247,-.1391;-.7423,.2118,-1.2516;-2.6197,1.0701,-.2448;-2.1949,-1.1699,-.1411;-.7982,.3151,1.0622;-1.3627,.3612,1.8361;2.6334,-.6293,.8285;1.7019,2.2319,-.5467;.197,-1.9863,-1.7217;1.2249,-1.7376,1.1946;.9508,-2.2427,.4147;1.4562,2.2222,1.4303;2.1608,1.5526,1.4173;.5314,-1.063,1.2753;.645,1.7016,1.3442;1.8104,1.796,-1.407;.9826,1.3151,-1.5081;3.2549,.0997,.6394;2.968,.4539,-.2127;-.048,-2.7746,-1.2299;-.8942,-2.5083,-.8473; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 657.2525969438 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 2.101e-02 Time for diagonalization 0.006 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 0.019 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 4 163.80260959999998 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