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:-1.485,.132,.2936;-.787,.4502,1.498;-2.8165,-.1158,.6118;-1.3869,1.2451,-.5611;-.8723,-1.0143,-.3698;-1.2051,-1.8274,.0158;.0124,-1.3964,2.4416;1.7345,-.8981,-1.9752;2.144,-.4465,.258;1.1612,2.1058,-1.7365;1.3001,1.2695,-2.2176;2.0731,1.3121,.7678;1.2156,1.2479,1.2019;.2459,2.0347,-1.439;1.8631,1.699,-.1068;1.2646,-.5437,-2.7508;.344,-.6997,-2.5137;.4892,-2.2284,2.5033;1.1621,-2.1419,1.8189;1.8987,-1.3287,-.0888;.925,-1.2701,-.1397; 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 667.0758859269 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 2.132e-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 0.011 sec Total time needed 0.017 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:-1.485,.132,.2936;-.787,.4502,1.498;-2.8165,-.1158,.6118;-1.3869,1.2451,-.5611;-.8723,-1.0143,-.3698;-1.2051,-1.8274,.0158;.0124,-1.3964,2.4416;1.7345,-.8981,-1.9752;2.144,-.4465,.258;1.1612,2.1058,-1.7365;1.3001,1.2695,-2.2176;2.0731,1.3121,.7678;1.2156,1.2479,1.2019;.2459,2.0347,-1.439;1.8631,1.699,-.1068;1.2646,-.5437,-2.7508;.344,-.6997,-2.5137;.4892,-2.2284,2.5033;1.1621,-2.1419,1.8189;1.8987,-1.3287,-.0888;.925,-1.2701,-.1397; -781.17777360 667.07588593 -1448.25365952 -2426.71108113 978.45742160 -1557.75493708 776.57716348 2.00592422 45.999964850653 45.999964850653 91.999929701306 -49.179498215404 -4.177414789306 -53.356913004710 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 -677.7619 -677.7335 -677.4420 -526.9082 -526.6128 -526.5201 -526.4756 -526.4663 -526.1643 -188.0602 -31.5821 -30.3421 -30.2293 -27.0715 -26.6863 -26.5637 -26.2834 -26.2001 -26.0314 -13.4342 -12.5618 -12.4072 -12.3610 -12.2731 -12.0316 -11.8622 -11.2348 -11.0991 -9.5878 -9.2169 -9.1556 -8.9890 -8.9360 -8.6920 -8.5886 -8.3515 -7.9926 -7.9316 -7.5320 -7.1981 -6.7195 -6.4732 -6.3761 -6.2511 -6.2348 -6.0221 6.0934 7.5340 7.7957 8.5207 9.3686 9.5124 10.3374 10.9128 11.2456 11.4993 11.9682 12.3350 12.5844 12.7887 14.3750 16.4148 17.0994 17.9192 19.0020 25.6044 26.8071 27.0295 27.4767 27.6405 28.2513 29.0223 29.1953 29.5578 29.8895 30.6262 30.7044 30.7697 30.9943 31.3426 31.8205 32.2385 32.2792 33.5567 33.8592 33.9929 34.1319 34.5736 34.8214 35.3750 35.8926 35.9872 36.7943 36.8930 37.0199 37.8127 37.9412 38.4428 38.9027 39.1330 39.6341 39.8851 40.5093 41.1513 41.3522 42.4428 43.1549 44.0979 44.3962 45.8347 45.9643 48.6947 49.7373 50.0895 50.8411 51.4572 51.5644 51.6558 51.9451 52.0649 52.1210 52.3671 52.4355 52.6632 52.6981 52.8026 52.8775 52.9553 53.1278 53.2351 53.4388 53.6641 54.1040 55.1435 55.6802 55.9800 56.6807 57.3819 57.5973 58.3343 59.4187 60.6747 66.2128 69.1424 69.9041 70.0970 70.3587 71.0687 72.1649 72.5139 73.5161 75.1604 76.0251 76.8535 77.0735 77.1787 77.9282 78.6498 87.6836 91.5425 92.6125 93.0463 274.3802 691.1047 693.9564 695.4483 696.0920 698.4162 699.5121 893.8817 894.8313 902.5214 -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 0.702396 -0.432224 -0.394571 -0.406949 -0.748094 0.425272 0.422772 0.434472 0.432982 -0.891611 0.433497 -0.890299 0.431893 0.437467 0.437663 -0.871272 0.428236 -0.885781 0.411618 -0.914954 0.437485 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 4.2976 9.4322 9.3946 9.4069 8.7481 0.5747 0.5772 0.5655 0.5670 8.8916 0.5665 8.8903 0.5681 0.5625 0.5623 8.8713 0.5718 8.8858 0.5884 8.9150 0.5625 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 0.7024 -0.4322 -0.3946 -0.4069 -0.7481 0.4253 0.4228 0.4345 0.4330 -0.8916 0.4335 -0.8903 0.4319 0.4375 0.4377 -0.8713 0.4282 -0.8858 0.4116 -0.9150 0.4375 3.6587 0.9700 1.0094 0.9985 1.8712 0.7977 0.8246 0.8340 0.8408 1.6455 0.8359 1.6445 0.8178 0.8182 0.8355 1.6593 0.8116 1.5807 0.8421 1.6376 0.8321 3.6587 0.9700 1.0094 0.9985 1.8712 0.7977 0.8246 0.8340 0.8408 1.6455 0.8359 1.6445 0.8178 0.8182 0.8355 1.6593 0.8116 1.5807 0.8421 1.6376 0.8321 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 0.8283 0.9745 0.8900 0.8892 0.7820 0.1278 0.7755 0.7107 0.1242 0.1471 0.6947 0.7064 0.7443 0.1488 0.1315 0.7602 0.6879 0.7802 0.7680 0.6863 0 1 0 2 0 3 0 4 4 5 4 20 6 17 7 15 7 19 8 11 8 19 9 10 9 13 9 14 10 15 11 12 11 14 15 16 17 18 19 20 -0.008544598 -781.111017208705 15.16416 -15.57706 -0.41290 -3.93890 3.77627 -0.16263 -4.29622 3.89376 -0.40246 0.59909 1.52276 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:-1.4844,.1342,.2908;-.7813,.4552,1.4925;-2.815,-.1134,.6144;-1.3902,1.2445,-.5677;-.8734,-1.0132,-.3714;-1.2061,-1.8258,.016;.0123,-1.4002,2.4434;1.733,-.8967,-1.9701;2.1467,-.4445,.2535;1.1568,2.1046,-1.7357;1.297,1.268,-2.216;2.0747,1.3126,.771;1.2169,1.2473,1.2043;.2413,2.0339,-1.439;1.8642,1.6972,-.1044;1.2664,-.5461,-2.7496;.3445,-.7003,-2.5163;.4897,-2.2321,2.501;1.1643,-2.1438,1.8188;1.8981,-1.3301,-.0822;.9255,-1.2661,-.1416; 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 667.0705367880 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 2.133e-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:-1.4844,.1342,.2908;-.7813,.4552,1.4925;-2.815,-.1134,.6144;-1.3902,1.2445,-.5677;-.8734,-1.0132,-.3714;-1.2061,-1.8258,.016;.0123,-1.4002,2.4434;1.733,-.8967,-1.9701;2.1467,-.4445,.2535;1.1568,2.1046,-1.7357;1.297,1.268,-2.216;2.0747,1.3126,.771;1.2169,1.2473,1.2043;.2413,2.0339,-1.439;1.8642,1.6972,-.1044;1.2664,-.5461,-2.7496;.3445,-.7003,-2.5163;.4897,-2.2321,2.501;1.1643,-2.1438,1.8188;1.8981,-1.3301,-.0822;.9255,-1.2661,-.1416; -781.17780367 667.07053679 -1448.24834046 -2426.69825077 978.44991031 -1557.75264724 776.57484357 2.00592726 45.999961484436 45.999961484436 91.999922968872 -49.179217802628 -4.177363154799 -53.356580957427 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 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7.5322 7.7986 8.5253 9.3568 9.5203 10.3405 10.9052 11.2428 11.4955 11.9633 12.3251 12.5787 12.7948 14.3708 16.4100 17.1027 17.9154 18.9941 25.6095 26.8093 27.0316 27.4890 27.6422 28.2487 29.0274 29.1830 29.5674 29.8944 30.6306 30.7079 30.7679 30.9975 31.3352 31.8182 32.2303 32.2663 33.5606 33.8571 33.9989 34.1153 34.5692 34.8198 35.3814 35.8849 35.9878 36.7992 36.8875 37.0247 37.8167 37.9370 38.4423 38.9011 39.1305 39.6350 39.8916 40.5059 41.1443 41.3477 42.4499 43.1457 44.0841 44.3901 45.8470 45.9839 48.7048 49.7229 50.0636 50.8310 51.4504 51.5610 51.6574 51.9483 52.0689 52.1108 52.3713 52.4344 52.6576 52.6973 52.7959 52.8569 52.9517 53.1290 53.2469 53.4171 53.6738 54.1256 55.1453 55.6648 55.9659 56.6904 57.3880 57.6122 58.3391 59.4297 60.6625 66.2107 69.1448 69.8997 70.1022 70.3532 71.0699 72.1736 72.5161 73.5038 75.1526 76.0311 76.8413 77.0808 77.1931 77.9119 78.6414 87.6832 91.5349 92.6051 93.0190 274.3699 691.0955 693.9466 695.4537 696.1049 698.4044 699.5153 893.8638 894.8231 902.5119 -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 0.702743 -0.432816 -0.394849 -0.406715 -0.747956 0.425392 0.422526 0.433918 0.432819 -0.891816 0.433100 -0.890286 0.432123 0.437746 0.437362 -0.870911 0.428325 -0.886103 0.412363 -0.914660 0.437696 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 4.2973 9.4328 9.3948 9.4067 8.7480 0.5746 0.5775 0.5661 0.5672 8.8918 0.5669 8.8903 0.5679 0.5623 0.5626 8.8709 0.5717 8.8861 0.5876 8.9147 0.5623 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 0.7027 -0.4328 -0.3948 -0.4067 -0.7480 0.4254 0.4225 0.4339 0.4328 -0.8918 0.4331 -0.8903 0.4321 0.4377 0.4374 -0.8709 0.4283 -0.8861 0.4124 -0.9147 0.4377 3.6582 0.9693 1.0090 0.9990 1.8713 0.7977 0.8245 0.8346 0.8410 1.6451 0.8362 1.6447 0.8179 0.8181 0.8356 1.6595 0.8115 1.5804 0.8417 1.6382 0.8319 3.6582 0.9693 1.0090 0.9990 1.8713 0.7977 0.8245 0.8346 0.8410 1.6451 0.8362 1.6447 0.8179 0.8181 0.8356 1.6595 0.8115 1.5804 0.8417 1.6382 0.8319 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 0.8275 0.9741 0.8900 0.8897 0.7819 0.1277 0.7763 0.7109 0.1245 0.1472 0.6948 0.7068 0.7438 0.1482 0.1314 0.7596 0.6887 0.7802 0.7671 0.6862 0 1 0 2 0 3 0 4 4 5 4 20 6 17 7 15 7 19 8 11 8 19 9 10 9 13 9 14 10 15 11 12 11 14 15 16 17 18 19 20 -0.008545182 -781.111045394789 15.15617 -15.57002 -0.41386 -3.95045 3.79313 -0.15732 -4.27801 3.86980 -0.40821 0.60221 1.53070 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:-1.4822,.1404,.2819;-.7654,.4713,1.476;-2.81,-.1063,.6217;-1.3993,1.2421,-.5881;-.8754,-1.0105,-.3758;-1.2075,-1.8213,.017;.0112,-1.4114,2.4484;1.7326,-.8991,-1.9679;2.1501,-.4453,.265;1.1437,2.1023,-1.7339;1.2875,1.2661,-2.2136;2.0816,1.3148,.7755;1.2253,1.2444,1.2117;.2284,2.031,-1.4375;1.8644,1.7,-.0974;1.2688,-.5475,-2.7484;.3457,-.7055,-2.5231;.4899,-2.2427,2.4986;1.1671,-2.1527,1.82;1.8983,-1.3255,-.0819;.9259,-1.2593,-.1365; 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 667.0211564653 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 2.137e-02 Time for diagonalization 0.007 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 0.019 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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7.5236 7.8107 8.5335 9.3362 9.5374 10.3540 10.9063 11.2313 11.4942 11.9685 12.3238 12.5626 12.8177 14.3528 16.4008 17.1133 17.9065 18.9729 25.6222 26.8333 27.0524 27.4966 27.6570 28.2368 29.0460 29.1850 29.5825 29.8914 30.6070 30.6820 30.7496 30.9896 31.3431 31.8116 32.2254 32.2699 33.5868 33.8608 33.9681 34.0799 34.5769 34.8256 35.3968 35.8628 35.9879 36.8168 36.8848 37.0687 37.8455 37.9399 38.4427 38.8988 39.1244 39.6235 39.8917 40.5028 41.1201 41.3405 42.4285 43.1564 44.0443 44.3652 45.8179 46.0104 48.7174 49.6947 50.0112 50.8233 51.4462 51.5601 51.6902 51.9418 52.0739 52.1268 52.3868 52.4476 52.6457 52.7095 52.7754 52.7975 52.9513 53.1269 53.2397 53.4536 53.6628 54.1767 55.1490 55.6167 55.9365 56.7273 57.4038 57.5972 58.3628 59.4266 60.6453 66.2124 69.1442 69.8884 70.0468 70.3466 71.1064 72.2157 72.5231 73.4933 75.1395 76.0436 76.8451 77.0664 77.2441 77.9213 78.6263 87.6790 91.4960 92.5901 92.9554 274.3381 691.1210 693.8514 695.4689 696.1052 698.4041 699.5088 893.8254 894.8007 902.4801 -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 0.703620 -0.434567 -0.395636 -0.406084 -0.746974 0.425129 0.422402 0.434496 0.432986 -0.893227 0.432999 -0.890507 0.431944 0.438346 0.437311 -0.871196 0.428161 -0.885253 0.412882 -0.914956 0.438125 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 4.2964 9.4346 9.3956 9.4061 8.7470 0.5749 0.5776 0.5655 0.5670 8.8932 0.5670 8.8905 0.5681 0.5617 0.5627 8.8712 0.5718 8.8853 0.5871 8.9150 0.5619 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 0.7036 -0.4346 -0.3956 -0.4061 -0.7470 0.4251 0.4224 0.4345 0.4330 -0.8932 0.4330 -0.8905 0.4319 0.4383 0.4373 -0.8712 0.4282 -0.8853 0.4129 -0.9150 0.4381 3.6568 0.9670 1.0081 1.0004 1.8720 0.7980 0.8239 0.8341 0.8409 1.6432 0.8363 1.6445 0.8186 0.8180 0.8356 1.6591 0.8115 1.5810 0.8413 1.6378 0.8314 3.6568 0.9670 1.0081 1.0004 1.8720 0.7980 0.8239 0.8341 0.8409 1.6432 0.8363 1.6445 0.8186 0.8180 0.8356 1.6591 0.8115 1.5810 0.8413 1.6378 0.8314 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 0.8254 0.9730 0.8900 0.8915 0.7821 0.1270 0.7777 0.7104 0.1244 0.1471 0.6949 0.7070 0.7425 0.1469 0.1312 0.7587 0.6901 0.7806 0.7668 0.6863 0 1 0 2 0 3 0 4 4 5 4 20 6 17 7 15 7 19 8 11 8 19 9 10 9 13 9 14 10 15 11 12 11 14 15 16 17 18 19 20 -0.008540467 -781.111075229075 15.12928 -15.54681 -0.41753 -4.00943 3.83128 -0.17816 -4.18465 3.80872 -0.37593 0.58940 1.49815 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:-1.4807,.1399,.2801;-.7608,.4754,1.4711;-2.807,-.1032,.6265;-1.4009,1.2387,-.5938;-.8764,-1.0131,-.3756;-1.2088,-1.8224,.0188;.0115,-1.4124,2.4469;1.7343,-.8969,-1.9675;2.1488,-.4422,.2626;1.1413,2.1029,-1.7329;1.2863,1.2668,-2.2118;2.0831,1.3175,.7766;1.2261,1.2464,1.2112;.2272,2.028,-1.4329;1.8663,1.7015,-.0968;1.2692,-.5488,-2.7488;.3468,-.7073,-2.522;.4893,-2.2439,2.498;1.162,-2.1561,1.8142;1.8979,-1.3246,-.0793;.9252,-1.2608,-.133; 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 667.0905205582 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 2.135e-02 Time for diagonalization 0.017 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 0.033 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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894.8060 902.4730 -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 0.703200 -0.434632 -0.395383 -0.405854 -0.746933 0.425252 0.422255 0.434253 0.432888 -0.893242 0.432666 -0.890384 0.432004 0.438550 0.437030 -0.871030 0.428258 -0.885122 0.412894 -0.914719 0.438051 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 4.2968 9.4346 9.3954 9.4059 8.7469 0.5747 0.5777 0.5657 0.5671 8.8932 0.5673 8.8904 0.5680 0.5615 0.5630 8.8710 0.5717 8.8851 0.5871 8.9147 0.5619 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 0.7032 -0.4346 -0.3954 -0.4059 -0.7469 0.4253 0.4223 0.4343 0.4329 -0.8932 0.4327 -0.8904 0.4320 0.4385 0.4370 -0.8710 0.4283 -0.8851 0.4129 -0.9147 0.4381 3.6572 0.9669 1.0084 1.0008 1.8720 0.7979 0.8239 0.8342 0.8410 1.6432 0.8366 1.6448 0.8187 0.8180 0.8358 1.6591 0.8114 1.5813 0.8414 1.6380 0.8314 3.6572 0.9669 1.0084 1.0008 1.8720 0.7979 0.8239 0.8342 0.8410 1.6432 0.8366 1.6448 0.8187 0.8180 0.8358 1.6591 0.8114 1.5813 0.8414 1.6380 0.8314 -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 0.8252 0.9734 0.8898 0.8918 0.7819 0.1269 0.7781 0.7109 0.1241 0.1473 0.6947 0.7076 0.7419 0.1468 0.1309 0.7584 0.6904 0.7806 0.7665 0.6864 0 1 0 2 0 3 0 4 4 5 4 20 6 17 7 15 7 19 8 11 8 19 9 10 9 13 9 14 10 15 11 12 11 14 15 16 17 18 19 20 -0.008543087 -781.111086421115 15.11432 -15.53510 -0.42078 -4.01686 3.83384 -0.18302 -4.17210 3.79456 -0.37754 0.59421 1.51037 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:-1.4787,.1375,.2794;-.755,.4775,1.4661;-2.8036,-.099,.6334;-1.3997,1.2312,-.6008;-.8789,-1.0196,-.3727;-1.2133,-1.8264,.0233;.0151,-1.4091,2.4459;1.7352,-.8972,-1.9666;2.1455,-.4394,.2638;1.1396,2.104,-1.7291;1.2848,1.2704,-2.2118;2.0859,1.321,.7763;1.2283,1.2523,1.2099;.2259,2.0244,-1.4278;1.8703,1.7064,-.0966;1.2704,-.5492,-2.7479;.3483,-.7093,-2.521;.4788,-2.2493,2.4875;1.1599,-2.1553,1.8121;1.8974,-1.3237,-.0756;.9247,-1.262,-.1361; 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 667.3561276751 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 2.133e-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 0.020 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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894.8245 902.4817 -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 0.702329 -0.434400 -0.394885 -0.405872 -0.747405 0.425810 0.422023 0.434018 0.432720 -0.893346 0.432550 -0.890448 0.431830 0.438815 0.437194 -0.870863 0.428236 -0.884785 0.412891 -0.914839 0.438425 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 4.2977 9.4344 9.3949 9.4059 8.7474 0.5742 0.5780 0.5660 0.5673 8.8933 0.5674 8.8904 0.5682 0.5612 0.5628 8.8709 0.5718 8.8848 0.5871 8.9148 0.5616 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 0.7023 -0.4344 -0.3949 -0.4059 -0.7474 0.4258 0.4220 0.4340 0.4327 -0.8933 0.4326 -0.8904 0.4318 0.4388 0.4372 -0.8709 0.4282 -0.8848 0.4129 -0.9148 0.4384 3.6583 0.9671 1.0090 1.0008 1.8715 0.7976 0.8238 0.8344 0.8413 1.6433 0.8365 1.6448 0.8189 0.8180 0.8356 1.6589 0.8113 1.5821 0.8414 1.6380 0.8310 3.6583 0.9671 1.0090 1.0008 1.8715 0.7976 0.8238 0.8344 0.8413 1.6433 0.8365 1.6448 0.8189 0.8180 0.8356 1.6589 0.8113 1.5821 0.8414 1.6380 0.8310 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 0.8254 0.9741 0.8890 0.8924 0.7814 0.1266 0.7784 0.7114 0.1237 0.1475 0.6947 0.7084 0.7411 0.1468 0.1301 0.7584 0.6903 0.7807 0.7664 0.6862 0 1 0 2 0 3 0 4 4 5 4 20 6 17 7 15 7 19 8 11 8 19 9 10 9 13 9 14 10 15 11 12 11 14 15 16 17 18 19 20 -0.008546730 -781.111094336332 15.10057 -15.51169 -0.41112 -3.99865 3.82567 -0.17298 -4.15817 3.78750 -0.37066 0.57994 1.47410 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:-1.4785,.1365,.2802;-.7528,.4768,1.4656;-2.8039,-.0987,.634;-1.3976,1.2282,-.6026;-.8803,-1.0218,-.3709;-1.214,-1.8285,.0272;.0113,-1.4103,2.4419;1.7352,-.8968,-1.9669;2.1453,-.4394,.2655;1.1395,2.1053,-1.7281;1.2866,1.2719,-2.2109;2.0868,1.3219,.7759;1.2291,1.2538,1.2095;.2255,2.0243,-1.4285;1.8714,1.7062,-.0978;1.2704,-.5485,-2.7481;.3482,-.7087,-2.5212;.481,-2.2468,2.4899;1.1566,-2.1567,1.8088;1.8967,-1.3226,-.0763;.9241,-1.261,-.1354; 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 667.3860322841 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 2.131e-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 0.011 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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894.8161 902.4886 -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 0.702689 -0.434370 -0.394815 -0.406031 -0.747179 0.425428 0.422146 0.434120 0.432810 -0.893253 0.432514 -0.890523 0.431823 0.438888 0.437197 -0.870922 0.428197 -0.885104 0.412838 -0.914879 0.438425 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 4.2973 9.4344 9.3948 9.4060 8.7472 0.5746 0.5779 0.5659 0.5672 8.8933 0.5675 8.8905 0.5682 0.5611 0.5628 8.8709 0.5718 8.8851 0.5872 8.9149 0.5616 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 0.7027 -0.4344 -0.3948 -0.4060 -0.7472 0.4254 0.4221 0.4341 0.4328 -0.8933 0.4325 -0.8905 0.4318 0.4389 0.4372 -0.8709 0.4282 -0.8851 0.4128 -0.9149 0.4384 3.6578 0.9673 1.0092 1.0006 1.8714 0.7980 0.8239 0.8343 0.8412 1.6435 0.8365 1.6447 0.8189 0.8180 0.8357 1.6588 0.8113 1.5817 0.8415 1.6380 0.8311 3.6578 0.9673 1.0092 1.0006 1.8714 0.7980 0.8239 0.8343 0.8412 1.6435 0.8365 1.6447 0.8189 0.8180 0.8357 1.6588 0.8113 1.5817 0.8415 1.6380 0.8311 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 0.8253 0.9743 0.8887 0.8922 0.7816 0.1267 0.7781 0.7113 0.1237 0.1475 0.6946 0.7085 0.7410 0.1469 0.1299 0.7585 0.6902 0.7809 0.7663 0.6861 0 1 0 2 0 3 0 4 4 5 4 20 6 17 7 15 7 19 8 11 8 19 9 10 9 13 9 14 10 15 11 12 11 14 15 16 17 18 19 20 -0.008547840 -781.111097687020 15.08821 -15.50726 -0.41905 -3.99449 3.81837 -0.17612 -4.16103 3.78475 -0.37628 0.59009 1.49989 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:-1.4785,.1365,.2802;-.7528,.4768,1.4656;-2.8039,-.0987,.634;-1.3976,1.2282,-.6026;-.8803,-1.0218,-.3709;-1.214,-1.8285,.0272;.0113,-1.4103,2.4419;1.7352,-.8968,-1.9669;2.1453,-.4394,.2655;1.1395,2.1053,-1.7281;1.2866,1.2719,-2.2109;2.0868,1.3219,.7759;1.2291,1.2538,1.2095;.2255,2.0243,-1.4285;1.8714,1.7062,-.0978;1.2704,-.5485,-2.7481;.3482,-.7087,-2.5212;.481,-2.2468,2.4899;1.1566,-2.1567,1.8088;1.8967,-1.3226,-.0763;.9241,-1.261,-.1354; 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 667.3860322841 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 2.131e-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 0.011 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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