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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.2173,-1.4774,.5356;-.4598,-1.9836,1.7946;.8262,-2.1426,-.103;-1.3718,-1.5418,-.2568;.2006,-.0351,.6954;-.5766,.611,.9296;.7521,.3789,-.0849;-2.7269,2.6115,-2.0363;.3137,3.6774,.091;2.9939,-1.2671,2.0093;1.4564,1.0272,-1.1812;1.2628,1.9904,-1.0929;-1.748,1.488,1.1423;-2.4277,.8779,1.4991;2.4308,.8714,-1.0416;-2.0519,1.7707,.2598;.4158,3.4775,-.8423;-.4791,3.2503,-1.1525;-2.0034,2.2537,-1.5189;-1.6338,1.4806,-2.025;3.3104,-1.5647,1.1534;2.5361,-1.963,.7337;-3.3165,-.6172,1.9756;-3.2732,-1.1408,1.1695;-2.7096,-1.0726,2.567;-.8268,.2143,-2.7036;.0989,.3727,-2.4578;-1.0713,-.586,-2.2267;3.9214,.4564,-.5341;4.5124,.0969,-1.1976;3.7857,-.2613,.1251; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1086.1667672278 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 1.832e-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 0.027 sec Total time needed 0.047 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.2173,-1.4774,.5356;-.4598,-1.9836,1.7946;.8262,-2.1426,-.103;-1.3718,-1.5418,-.2568;.2006,-.0351,.6954;-.5766,.611,.9296;.7521,.3789,-.0849;-2.7269,2.6115,-2.0363;.3137,3.6774,.091;2.9939,-1.2671,2.0093;1.4564,1.0272,-1.1812;1.2628,1.9904,-1.0929;-1.748,1.488,1.1423;-2.4277,.8779,1.4991;2.4308,.8714,-1.0416;-2.0519,1.7707,.2598;.4158,3.4775,-.8423;-.4791,3.2503,-1.1525;-2.0034,2.2537,-1.5189;-1.6338,1.4806,-2.025;3.3104,-1.5647,1.1534;2.5361,-1.963,.7337;-3.3165,-.6172,1.9756;-3.2732,-1.1408,1.1695;-2.7096,-1.0726,2.567;-.8268,.2143,-2.7036;.0989,.3727,-2.4578;-1.0713,-.586,-2.2267;3.9214,.4564,-.5341;4.5124,.0969,-1.1976;3.7857,-.2613,.1251; -1010.55467711 1086.16676723 -2096.72144433 -3564.78804841 1468.06660407 -2014.98980634 1004.43512923 2.00609253 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-11.7873 -11.6012 -11.3067 -10.8867 -10.7152 -10.6335 -10.5914 -10.4484 -10.4165 -10.3646 -10.2411 2.2552 3.0927 3.2650 3.8890 3.9974 4.2117 5.4172 5.6533 5.9359 6.0678 6.9599 7.2760 7.6729 7.9511 8.1472 8.4515 8.7167 9.0893 9.2809 9.6025 9.9801 10.9167 11.2396 13.5002 14.1502 15.0031 20.9068 22.0383 22.2974 22.6118 22.7627 22.9268 23.3969 23.5770 23.9214 24.3436 24.5845 24.7372 24.8984 25.6342 25.6857 26.0632 26.3856 26.4721 26.7598 27.3737 27.5956 27.9489 28.1943 28.2991 28.5795 29.0715 29.3977 29.8389 30.1269 30.2776 30.5057 30.7566 31.1334 31.2405 31.4427 31.7150 31.9681 32.4466 32.8136 32.8933 32.9549 33.2548 33.4806 33.7797 33.8368 34.4575 34.7019 34.9700 35.5409 35.5911 36.2910 36.4387 36.9479 37.1413 37.5343 37.7416 38.4434 38.9272 39.7607 40.1871 41.7408 42.0490 45.0833 45.6128 45.6481 46.6351 46.9495 47.4177 47.5638 47.6595 47.7029 47.8611 47.9199 47.9526 48.0545 48.1205 48.1611 48.1965 48.2542 48.3353 48.4295 48.4999 48.5255 48.5744 48.7005 48.7696 48.9370 49.0235 49.2970 49.3246 50.1040 50.5015 51.6032 51.8021 52.0551 52.6463 52.8001 53.3508 53.5311 53.9442 54.6711 54.7340 56.0079 57.4794 59.9194 64.9005 65.9299 66.6073 66.8253 67.5439 67.7017 68.7282 68.9031 69.4376 69.7248 70.1988 71.7845 72.2258 72.6622 73.0900 73.2336 73.6943 74.2630 75.1924 76.3972 76.6691 80.5103 82.7094 88.7212 89.0253 89.1866 270.1418 687.0318 688.1288 689.0399 691.2224 692.3877 693.9915 694.8182 696.3328 699.1200 891.1070 891.5984 900.1429 -0.0000000 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 30 B F F F O H 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 0.720117 -0.370467 -0.388398 -0.404023 -0.821937 0.505712 0.505615 0.437479 0.429461 0.436999 -0.939266 0.468321 -0.901891 0.461537 0.479726 0.455202 -0.855724 0.451978 -0.887824 0.466965 -0.853581 0.469751 -0.826331 0.446786 0.446433 -0.866024 0.459039 0.455449 -0.870106 0.427497 0.461505 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 B F F F O H 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 4.2799 9.3705 9.3884 9.4040 8.8219 0.4943 0.4944 0.5625 0.5705 0.5630 8.9393 0.5317 8.9019 0.5385 0.5203 0.5448 8.8557 0.5480 8.8878 0.5330 8.8536 0.5302 8.8263 0.5532 0.5536 8.8660 0.5410 0.5446 8.8701 0.5725 0.5385 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7201 -0.3705 -0.3884 -0.4040 -0.8219 0.5057 0.5056 0.4375 0.4295 0.4370 -0.9393 0.4683 -0.9019 0.4615 0.4797 0.4552 -0.8557 0.4520 -0.8878 0.4670 -0.8536 0.4698 -0.8263 0.4468 0.4464 -0.8660 0.4590 0.4554 -0.8701 0.4275 0.4615 3.6439 1.0420 1.0282 1.0044 1.8000 0.7681 0.7672 0.7917 0.7977 0.7907 1.6594 0.8048 1.6703 0.8113 0.8003 0.8121 1.6818 0.8132 1.6769 0.8078 1.6925 0.7914 1.7222 0.7923 0.7898 1.6955 0.8005 0.7934 1.6722 0.7982 0.8107 3.6439 1.0420 1.0282 1.0044 1.8000 0.7681 0.7672 0.7917 0.7977 0.7907 1.6594 0.8048 1.6703 0.8113 0.8003 0.8121 1.6818 0.8132 1.6769 0.8078 1.6925 0.7914 1.7222 0.7923 0.7898 1.6955 0.8005 0.7934 1.6722 0.7982 0.8107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9912 0.9044 0.8963 0.7349 0.5095 0.4948 0.2522 0.2609 0.7884 0.7958 0.7907 0.6416 0.6073 0.1590 0.6691 0.6883 0.1404 0.1875 0.1181 0.6956 0.1168 0.6169 0.1880 0.7047 0.1533 0.7675 0.7733 0.7131 0.7461 0.7979 0.6565 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 14 28 15 18 16 17 17 18 18 19 19 25 20 21 20 30 22 23 22 24 25 26 25 27 28 29 28 30 -0.013457739 -1010.459582614792 2.57762 -2.89951 -0.32189 17.71667 -16.84666 0.87000 -5.45360 5.15971 -0.29390 0.97308 2.47338 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.2177,-1.4773,.5359;-.461,-1.9839,1.7944;.8263,-2.1424,-.1023;-1.3718,-1.5417,-.2575;.2002,-.0351,.6962;-.5763,.6112,.9299;.7521,.3788,-.0837;-2.7277,2.6107,-2.0359;.3143,3.6791,.0905;2.9956,-1.2696,2.009;1.4568,1.0264,-1.1801;1.2617,1.9898,-1.0953;-1.7484,1.4877,1.1425;-2.4287,.8778,1.499;2.4315,.8727,-1.0398;-2.0523,1.7708,.26;.4167,3.4775,-.8423;-.4781,3.2497,-1.1527;-2.004,2.2526,-1.5185;-1.6321,1.4818,-2.0266;3.3108,-1.5653,1.152;2.5359,-1.9623,.7323;-3.3182,-.6171,1.975;-3.2726,-1.1412,1.1696;-2.7122,-1.0714,2.5682;-.8268,.2132,-2.7033;.0987,.3728,-2.4572;-1.0709,-.5865,-2.225;3.9222,.4572,-.534;4.513,.0989,-1.1984;3.7868,-.2617,.1239; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1086.1206427740 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 1.832e-02 Time for diagonalization 0.015 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 0.030 sec 0 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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23 24 25 26 27 28 29 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.2182,-1.4774,.5364;-.4623,-1.9842,1.7945;.8263,-2.1423,-.1014;-1.372,-1.5417,-.2579;.1998,-.0352,.6971;-.5764,.611,.9305;.7517,.3786,-.0824;-2.7284,2.6093,-2.0358;.3161,3.6816,.089;2.9986,-1.273,2.0081;1.4568,1.0263,-1.1789;1.2622,1.9897,-1.0933;-1.7491,1.4877,1.1423;-2.4298,.8779,1.4984;2.4316,.8722,-1.0393;-2.0526,1.7705,.2595;.4178,3.4779,-.8435;-.4773,3.2505,-1.1529;-2.0036,2.2527,-1.519;-1.6337,1.4794,-2.0248;3.3116,-1.5663,1.1496;2.5357,-1.9617,.7304;-3.3203,-.6166,1.9742;-3.2722,-1.1415,1.1695;-2.716,-1.07,2.5697;-.826,.2129,-2.7031;.0995,.3723,-2.4566;-1.0704,-.5866,-2.2246;3.9228,.4587,-.534;4.5137,.1016,-1.199;3.788,-.261,.123; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1086.0374863472 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 1.832e-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 0.021 sec Total time needed 0.038 sec 0 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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H O H O H O H H O H H O H H 4.2795 9.3701 9.3885 9.4043 8.8217 0.4942 0.4943 0.5626 0.5704 0.5631 8.9395 0.5317 8.9020 0.5386 0.5203 0.5449 8.8556 0.5480 8.8878 0.5331 8.8539 0.5302 8.8263 0.5531 0.5537 8.8661 0.5411 0.5445 8.8700 0.5725 0.5384 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7205 -0.3701 -0.3885 -0.4043 -0.8217 0.5058 0.5057 0.4374 0.4296 0.4369 -0.9395 0.4683 -0.9020 0.4614 0.4797 0.4551 -0.8556 0.4520 -0.8878 0.4669 -0.8539 0.4698 -0.8263 0.4469 0.4463 -0.8661 0.4589 0.4555 -0.8700 0.4275 0.4616 3.6433 1.0424 1.0282 1.0041 1.8003 0.7682 0.7672 0.7917 0.7976 0.7907 1.6591 0.8048 1.6701 0.8114 0.8003 0.8121 1.6819 0.8131 1.6768 0.8079 1.6920 0.7914 1.7222 0.7922 0.7898 1.6955 0.8007 0.7935 1.6723 0.7982 0.8106 3.6433 1.0424 1.0282 1.0041 1.8003 0.7682 0.7672 0.7917 0.7976 0.7907 1.6591 0.8048 1.6701 0.8114 0.8003 0.8121 1.6819 0.8131 1.6768 0.8079 1.6920 0.7914 1.7222 0.7922 0.7898 1.6955 0.8007 0.7935 1.6723 0.7982 0.8106 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9920 0.9040 0.8955 0.7348 0.5099 0.4950 0.2519 0.2608 0.7885 0.7957 0.7908 0.6416 0.6072 0.1590 0.6692 0.6883 0.1404 0.1876 0.1182 0.6959 0.1164 0.6170 0.1881 0.7044 0.1531 0.7673 0.7736 0.7132 0.7459 0.7979 0.6566 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 14 28 15 18 16 17 17 18 18 19 19 25 20 21 20 30 22 23 22 24 25 26 25 27 28 29 28 30 -0.013453330 -1010.459599823745 2.58808 -2.90503 -0.31695 17.72059 -16.84664 0.87395 -5.45301 5.16512 -0.28789 0.97321 2.47370 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.2188,-1.4778,.5375;-.464,-1.9849,1.7949;.826,-2.1425,-.1002;-1.3722,-1.5416,-.2578;.199,-.0356,.6987;-.5773,.6101,.9321;.7513,.3783,-.0805;-2.729,2.6075,-2.0353;.3184,3.6848,.086;3.0041,-1.2781,2.0057;1.4565,1.0265,-1.177;1.2633,1.9899,-1.0892;-1.7504,1.4881,1.1425;-2.4315,.8783,1.4976;2.4314,.8713,-1.0386;-2.0528,1.7705,.2592;.4186,3.4786,-.8461;-.4771,3.2516,-1.1539;-2.0038,2.2513,-1.5188;-1.6326,1.4793,-2.0255;3.3133,-1.5682,1.1447;2.5354,-1.9615,.7269;-3.3235,-.6156,1.9727;-3.2719,-1.1421,1.1691;-2.7225,-1.0681,2.5721;-.8249,.2119,-2.7017;.1007,.3706,-2.4553;-1.0697,-.5873,-2.223;3.9236,.4613,-.5342;4.5148,.1053,-1.1996;3.7896,-.2588,.1226; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1085.9308942369 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 1.833e-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 0.152 sec Total time needed 0.169 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.2188,-1.4778,.5375;-.464,-1.9849,1.7949;.826,-2.1425,-.1002;-1.3722,-1.5416,-.2578;.199,-.0356,.6987;-.5773,.6101,.9321;.7513,.3783,-.0805;-2.729,2.6075,-2.0353;.3184,3.6848,.086;3.0041,-1.2781,2.0057;1.4565,1.0265,-1.177;1.2633,1.9899,-1.0892;-1.7504,1.4881,1.1425;-2.4315,.8783,1.4976;2.4314,.8713,-1.0386;-2.0528,1.7705,.2592;.4186,3.4786,-.8461;-.4771,3.2516,-1.1539;-2.0038,2.2513,-1.5188;-1.6326,1.4793,-2.0255;3.3133,-1.5682,1.1447;2.5354,-1.9615,.7269;-3.3235,-.6156,1.9727;-3.2719,-1.1421,1.1691;-2.7225,-1.0681,2.5721;-.8249,.2119,-2.7017;.1007,.3706,-2.4553;-1.0697,-.5873,-2.223;3.9236,.4613,-.5342;4.5148,.1053,-1.1996;3.7896,-.2588,.1226; -1010.55468009 1085.93089424 -2096.48557433 -3564.32380325 1467.83822892 -2014.99000283 1004.43532274 2.00609234 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-11.7859 -11.6008 -11.3067 -10.8815 -10.7127 -10.6311 -10.5892 -10.4458 -10.4155 -10.3601 -10.2433 2.2583 3.0945 3.2621 3.8887 4.0023 4.2115 5.4182 5.6538 5.9427 6.0778 6.9593 7.2711 7.6687 7.9526 8.1466 8.4525 8.7214 9.0949 9.2800 9.6034 9.9856 10.9148 11.2405 13.4958 14.1479 15.0000 20.9202 22.0412 22.3045 22.6176 22.7612 22.9296 23.4022 23.5775 23.9225 24.3427 24.5879 24.7436 24.9025 25.6354 25.6844 26.0639 26.3863 26.4760 26.7600 27.3765 27.6039 27.9392 28.1837 28.3020 28.5700 29.0726 29.3939 29.8387 30.1295 30.2841 30.5080 30.7594 31.1387 31.2330 31.4475 31.7196 31.9679 32.4453 32.8140 32.8997 32.9620 33.2483 33.4796 33.7719 33.8366 34.4570 34.7017 34.9727 35.5402 35.5918 36.2982 36.4391 36.9428 37.1413 37.5318 37.7404 38.4422 38.9019 39.7735 40.1893 41.7483 42.0515 45.0809 45.6097 45.6464 46.6403 46.9549 47.4226 47.5705 47.6645 47.7104 47.8659 47.9241 47.9544 48.0545 48.1181 48.1665 48.1964 48.2549 48.3382 48.4285 48.5001 48.5227 48.5748 48.7025 48.7657 48.9387 49.0231 49.2999 49.3226 50.1108 50.5298 51.6060 51.8067 52.0577 52.6550 52.8057 53.3539 53.5419 53.9439 54.6397 54.7364 56.0068 57.4664 59.9152 64.9023 65.9351 66.6387 66.8090 67.5491 67.6868 68.7214 68.9056 69.4378 69.7194 70.2042 71.7878 72.2330 72.6764 73.0760 73.2662 73.6940 74.2642 75.1888 76.4045 76.6657 80.5166 82.7018 88.7077 89.0249 89.1928 270.1367 687.0352 688.1306 689.0602 691.2115 692.3913 693.9844 694.8204 696.3404 699.1112 891.0904 891.5933 900.1321 0.0000000 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 30 B F F F O H 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 0.720576 -0.369857 -0.388495 -0.404458 -0.821640 0.505769 0.505691 0.437371 0.429552 0.436807 -0.939415 0.468301 -0.902038 0.461334 0.479582 0.455130 -0.855476 0.451946 -0.887811 0.466949 -0.854073 0.469844 -0.826271 0.447043 0.446152 -0.866145 0.458909 0.455497 -0.869927 0.427561 0.461592 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 B F F F O H 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 4.2794 9.3699 9.3885 9.4045 8.8216 0.4942 0.4943 0.5626 0.5704 0.5632 8.9394 0.5317 8.9020 0.5387 0.5204 0.5449 8.8555 0.5481 8.8878 0.5331 8.8541 0.5302 8.8263 0.5530 0.5538 8.8661 0.5411 0.5445 8.8699 0.5724 0.5384 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7206 -0.3699 -0.3885 -0.4045 -0.8216 0.5058 0.5057 0.4374 0.4296 0.4368 -0.9394 0.4683 -0.9020 0.4613 0.4796 0.4551 -0.8555 0.4519 -0.8878 0.4669 -0.8541 0.4698 -0.8263 0.4470 0.4462 -0.8661 0.4589 0.4555 -0.8699 0.4276 0.4616 3.6431 1.0427 1.0282 1.0039 1.8004 0.7682 0.7673 0.7918 0.7975 0.7908 1.6591 0.8048 1.6700 0.8114 0.8004 0.8122 1.6820 0.8131 1.6767 0.8079 1.6917 0.7915 1.7221 0.7921 0.7898 1.6954 0.8007 0.7935 1.6725 0.7982 0.8106 3.6431 1.0427 1.0282 1.0039 1.8004 0.7682 0.7673 0.7918 0.7975 0.7908 1.6591 0.8048 1.6700 0.8114 0.8004 0.8122 1.6820 0.8131 1.6767 0.8079 1.6917 0.7915 1.7221 0.7921 0.7898 1.6954 0.8007 0.7935 1.6725 0.7982 0.8106 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9926 0.9037 0.8951 0.7348 0.5100 0.4950 0.2519 0.2608 0.7885 0.7958 0.7909 0.6416 0.6072 0.1591 0.6694 0.6882 0.1402 0.1877 0.1184 0.6961 0.1163 0.6170 0.1880 0.7041 0.1530 0.7671 0.7739 0.7133 0.7458 0.7978 0.6567 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 14 28 15 18 16 17 17 18 18 19 19 25 20 21 20 30 22 23 22 24 25 26 25 27 28 29 28 30 -0.013449120 -1010.459605766640 2.59868 -2.90976 -0.31108 17.72350 -16.84925 0.87425 -5.45366 5.17237 -0.28129 0.96964 2.46464 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.2196,-1.4783,.5391;-.4657,-1.9856,1.7961;.8253,-2.1428,-.0985;-1.3725,-1.5418,-.2569;.1981,-.0361,.7008;-.5786,.6094,.934;.7509,.3781,-.078;-2.7291,2.6052,-2.0351;.3199,3.688,.0835;3.0101,-1.2839,2.0028;1.4569,1.0262,-1.1744;1.2624,1.9896,-1.0901;-1.752,1.4886,1.1429;-2.4337,.879,1.4966;2.432,.8732,-1.0357;-2.0525,1.7705,.2588;.4199,3.4795,-.8481;-.4759,3.2525,-1.1556;-2.0031,2.2508,-1.5188;-1.6326,1.4775,-2.0238;3.3154,-1.5705,1.1392;2.5354,-1.9614,.7227;-3.3274,-.6146,1.9709;-3.2718,-1.1424,1.1683;-2.7298,-1.0661,2.5743;-.8236,.2111,-2.7007;.1017,.37,-2.4534;-1.0687,-.588,-2.222;3.925,.4639,-.5338;4.516,.11,-1.2004;3.7915,-.258,.1211; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1085.7716903018 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 1.834e-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 0.021 sec Total time needed 0.037 sec 0 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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-11.3059 -10.8813 -10.7124 -10.6313 -10.5890 -10.4451 -10.4155 -10.3592 -10.2426 2.2585 3.0954 3.2597 3.8890 4.0028 4.2117 5.4172 5.6522 5.9435 6.0812 6.9594 7.2705 7.6672 7.9528 8.1481 8.4549 8.7237 9.0979 9.2775 9.6061 9.9842 10.9131 11.2418 13.4955 14.1474 15.0017 20.9259 22.0439 22.3068 22.6195 22.7615 22.9294 23.4031 23.5782 23.9238 24.3431 24.5916 24.7466 24.9044 25.6349 25.6847 26.0623 26.3846 26.4769 26.7591 27.3742 27.6093 27.9356 28.1782 28.2991 28.5657 29.0713 29.3936 29.8396 30.1310 30.2863 30.5056 30.7604 31.1417 31.2329 31.4468 31.7210 31.9673 32.4488 32.8137 32.9047 32.9666 33.2471 33.4806 33.7700 33.8360 34.4564 34.7030 34.9731 35.5412 35.5934 36.3007 36.4396 36.9408 37.1413 37.5296 37.7384 38.4388 38.8921 39.7756 40.1876 41.7470 42.0523 45.0831 45.6103 45.6497 46.6421 46.9571 47.4245 47.5737 47.6665 47.7079 47.8670 47.9241 47.9536 48.0542 48.1182 48.1677 48.1949 48.2557 48.3381 48.4296 48.5003 48.5225 48.5759 48.7009 48.7685 48.9374 49.0237 49.2997 49.3212 50.1111 50.5403 51.6081 51.8077 52.0582 52.6574 52.8080 53.3543 53.5481 53.9410 54.6243 54.7378 56.0063 57.4653 59.9152 64.9007 65.9375 66.6501 66.8062 67.5530 67.6833 68.7230 68.9103 69.4408 69.7192 70.2100 71.8035 72.2301 72.6761 73.0751 73.2749 73.7020 74.2705 75.1912 76.4104 76.6494 80.5022 82.6968 88.7070 89.0266 89.1975 270.1392 687.0348 688.1300 689.0688 691.2093 692.3942 693.9853 694.8243 696.3424 699.1029 891.0867 891.5920 900.1306 0.0000000 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 30 B F F F O H 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 0.720589 -0.369610 -0.388515 -0.404508 -0.821543 0.505746 0.505740 0.437377 0.429601 0.436728 -0.939565 0.468296 -0.901991 0.461267 0.479598 0.455048 -0.855427 0.451983 -0.887773 0.466878 -0.854249 0.469890 -0.826255 0.447121 0.446037 -0.866116 0.458883 0.455486 -0.869916 0.427569 0.461632 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 B F F F O H 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 4.2794 9.3696 9.3885 9.4045 8.8215 0.4943 0.4943 0.5626 0.5704 0.5633 8.9396 0.5317 8.9020 0.5387 0.5204 0.5450 8.8554 0.5480 8.8878 0.5331 8.8542 0.5301 8.8263 0.5529 0.5540 8.8661 0.5411 0.5445 8.8699 0.5724 0.5384 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7206 -0.3696 -0.3885 -0.4045 -0.8215 0.5057 0.5057 0.4374 0.4296 0.4367 -0.9396 0.4683 -0.9020 0.4613 0.4796 0.4550 -0.8554 0.4520 -0.8878 0.4669 -0.8542 0.4699 -0.8263 0.4471 0.4460 -0.8661 0.4589 0.4555 -0.8699 0.4276 0.4616 3.6429 1.0430 1.0282 1.0038 1.8006 0.7683 0.7672 0.7918 0.7975 0.7909 1.6589 0.8048 1.6701 0.8115 0.8004 0.8123 1.6821 0.8131 1.6768 0.8079 1.6914 0.7915 1.7220 0.7921 0.7897 1.6954 0.8007 0.7935 1.6725 0.7982 0.8105 3.6429 1.0430 1.0282 1.0038 1.8006 0.7683 0.7672 0.7918 0.7975 0.7909 1.6589 0.8048 1.6701 0.8115 0.8004 0.8123 1.6821 0.8131 1.6768 0.8079 1.6914 0.7915 1.7220 0.7921 0.7897 1.6954 0.8007 0.7935 1.6725 0.7982 0.8105 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9932 0.9034 0.8949 0.7348 0.5102 0.4951 0.2519 0.2606 0.7885 0.7957 0.7910 0.6416 0.6072 0.1591 0.6696 0.6882 0.1401 0.1878 0.1185 0.6962 0.1161 0.6170 0.1880 0.7039 0.1529 0.7670 0.7742 0.7133 0.7458 0.7978 0.6567 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 14 28 15 18 16 17 17 18 18 19 19 25 20 21 20 30 22 23 22 24 25 26 25 27 28 29 28 30 -0.013444226 -1010.459611979324 2.60674 -2.91677 -0.31003 17.72714 -16.85277 0.87437 -5.46321 5.18439 -0.27882 0.96870 2.46224 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.2208,-1.4785,.5412;-.4673,-1.9858,1.798;.8243,-2.1432,-.0961;-1.3733,-1.542,-.2552;.1973,-.0363,.7031;-.5792,.6096,.9355;.7509,.3779,-.0751;-2.729,2.6028,-2.0348;.3211,3.6915,.0802;3.0163,-1.2906,1.9993;1.4568,1.0259,-1.1715;1.2618,1.9894,-1.0893;-1.7535,1.4884,1.1434;-2.4364,.8797,1.4963;2.4322,.874,-1.0336;-2.0525,1.771,.259;.4208,3.4807,-.8509;-.4749,3.2527,-1.1576;-2.0021,2.25,-1.5185;-1.631,1.4765,-2.0229;3.3179,-1.5729,1.133;2.536,-1.9614,.7177;-3.3324,-.6139,1.9685;-3.2717,-1.1428,1.167;-2.7379,-1.0641,2.576;-.8221,.2097,-2.6992;.1028,.3693,-2.4511;-1.0673,-.5893,-2.2203;3.9263,.4669,-.5327;4.5176,.1168,-1.2011;3.7934,-.2588,.1182; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1085.6264678914 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 1.836e-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 0.012 sec Total time needed 0.029 sec 0 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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H O H O H O H H O H H O H H 4.2793 9.3694 9.3886 9.4045 8.8215 0.4942 0.4942 0.5626 0.5704 0.5633 8.9397 0.5317 8.9020 0.5388 0.5205 0.5449 8.8554 0.5480 8.8878 0.5332 8.8544 0.5301 8.8263 0.5528 0.5541 8.8661 0.5412 0.5445 8.8699 0.5725 0.5383 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7207 -0.3694 -0.3886 -0.4045 -0.8215 0.5058 0.5058 0.4374 0.4296 0.4367 -0.9397 0.4683 -0.9020 0.4612 0.4795 0.4551 -0.8554 0.4520 -0.8878 0.4668 -0.8544 0.4699 -0.8263 0.4472 0.4459 -0.8661 0.4588 0.4555 -0.8699 0.4275 0.4617 3.6427 1.0432 1.0281 1.0038 1.8007 0.7683 0.7671 0.7918 0.7975 0.7909 1.6587 0.8049 1.6699 0.8115 0.8005 0.8123 1.6822 0.8130 1.6768 0.8080 1.6912 0.7915 1.7219 0.7921 0.7897 1.6954 0.8008 0.7935 1.6726 0.7982 0.8104 3.6427 1.0432 1.0281 1.0038 1.8007 0.7683 0.7671 0.7918 0.7975 0.7909 1.6587 0.8049 1.6699 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22 23 24 25 26 27 28 29 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.2218,-1.4784,.5433;-.468,-1.9858,1.8002;.8232,-2.1431,-.0943;-1.3743,-1.542,-.253;.1964,-.0362,.7051;-.5803,.6097,.9371;.7504,.3782,-.0728;-2.7281,2.6014,-2.0348;.3213,3.6942,.0773;3.0224,-1.296,1.995;1.4565,1.026,-1.1691;1.2608,1.9896,-1.0887;-1.7543,1.4884,1.1436;-2.4377,.88,1.496;2.432,.8752,-1.0314;-2.0525,1.7713,.259;.421,3.4813,-.8533;-.475,3.253,-1.1594;-2.0009,2.2495,-1.5183;-1.6293,1.476,-2.0225;3.3202,-1.5755,1.1266;2.5366,-1.9623,.7134;-3.3364,-.6134,1.9663;-3.2718,-1.1424,1.1653;-2.7444,-1.063,2.5766;-.8207,.2084,-2.6975;.104,.3682,-2.4487;-1.0663,-.5907,-2.2189;3.9269,.4689,-.5323;4.519,.1209,-1.2011;3.7947,-.2582,.1173; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1085.5666218837 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 1.837e-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 0.013 sec Total time needed 0.031 sec 0 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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21 22 23 24 25 26 27 28 29 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.2218,-1.4784,.5433;-.468,-1.9858,1.8002;.8232,-2.1431,-.0943;-1.3743,-1.542,-.253;.1964,-.0362,.7051;-.5803,.6097,.9371;.7504,.3782,-.0728;-2.7281,2.6014,-2.0348;.3213,3.6942,.0773;3.0224,-1.296,1.995;1.4565,1.026,-1.1691;1.2608,1.9896,-1.0887;-1.7543,1.4884,1.1436;-2.4377,.88,1.496;2.432,.8752,-1.0314;-2.0525,1.7713,.259;.421,3.4813,-.8533;-.475,3.253,-1.1594;-2.0009,2.2495,-1.5183;-1.6293,1.476,-2.0225;3.3202,-1.5755,1.1266;2.5366,-1.9623,.7134;-3.3364,-.6134,1.9663;-3.2718,-1.1424,1.1653;-2.7444,-1.063,2.5766;-.8207,.2084,-2.6975;.104,.3682,-2.4487;-1.0663,-.5907,-2.2189;3.9269,.4689,-.5323;4.519,.1209,-1.2011;3.7947,-.2582,.1173; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1085.5666218837 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 1.837e-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 0.012 sec Total time needed 0.029 sec 0 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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