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:-.0609,-.7257,1.5735;-1.162,-1.4797,1.1175;-.1883,-.451,2.9067;1.1216,-1.3938,1.2762;-.0221,.5929,.8313;-.8775,1.1783,.902;.3586,.5809,-.1405;-1.8808,-3.1146,-1.5851;3.2347,2.8442,-.9889;.5503,-2.3369,-1.7966;.9316,.579,-1.475;1.7532,1.1319,-1.411;-2.0873,1.9844,.9754;-2.6327,1.876,.1427;1.2258,-.3514,-1.657;-2.6387,1.6942,1.7059;3.1387,1.8966,-.885;3.1666,1.7181,.0781;-1.3319,-2.3331,-1.4962;-1.3638,-2.0775,-.5586;1.4664,-2.0191,-1.7404;1.7458,-2.2425,-.8478;-3.3963,1.5949,-1.2288;-2.7878,1.0948,-1.8314;-3.6788,2.3693,-1.7177;-1.6665,.2859,-2.7354;-1.6821,-.6509,-2.4908;-.7685,.5773,-2.5185;2.9174,1.2658,1.7797;2.0127,1.4898,2.0186;2.9335,.3056,1.8407; 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 1083.3769543588 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 1.766e-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 0.013 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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-11.6096 -11.5195 -11.3145 -10.9728 -10.7374 -10.5460 -10.5312 -10.3269 -10.2911 -10.2566 -10.0906 2.2562 2.9529 3.2749 3.9404 4.1395 4.2412 4.9160 5.5694 6.0231 6.4271 7.0145 7.3591 7.5870 7.9931 8.1527 8.3671 8.7876 9.3566 9.5832 9.6877 10.1725 11.0474 11.3198 13.0480 14.2144 15.1185 20.9956 22.2366 22.3753 22.8310 22.8781 23.1896 23.2852 23.6846 23.8494 24.3430 24.5611 24.8875 25.0099 25.3082 25.5091 25.7511 26.0609 26.6154 26.9033 27.2134 27.3234 27.6288 28.1747 28.5227 28.7636 28.9804 29.4008 29.4959 29.8356 30.3214 30.4804 30.6846 30.9407 31.3738 31.6273 31.9217 32.2145 32.4526 32.7125 32.8539 33.1169 33.3850 33.4478 33.8176 34.1001 34.3206 34.5609 34.9011 35.5003 35.9696 36.1612 36.3558 36.5435 36.8955 37.3935 37.7801 38.0449 39.0439 39.3167 40.9698 41.8969 42.2051 45.4401 45.7602 46.0977 46.7875 47.0735 47.3467 47.5296 47.6426 47.7583 47.8271 47.9127 48.0164 48.0897 48.1601 48.1935 48.2677 48.3320 48.4423 48.5032 48.6262 48.6600 48.6975 48.7884 48.8637 48.8839 49.0268 49.3058 49.3680 49.6239 50.7433 51.7745 52.2129 52.3803 52.6047 53.0500 53.2510 53.5501 53.9641 54.2306 54.6390 55.6986 56.9238 59.9228 64.8586 66.3036 66.7252 66.8368 67.6557 68.5139 68.5464 68.8906 69.3520 69.6603 69.9984 71.9929 72.3435 72.8382 73.4007 73.9828 74.2869 75.1515 75.9731 76.6635 77.9436 80.7456 82.6956 88.5110 89.0375 89.5917 270.3784 687.1966 688.0744 689.6181 691.6390 692.9863 693.3294 695.6294 696.3631 698.9748 890.6965 891.6382 900.2239 -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 0.726226 -0.399932 -0.353322 -0.396170 -0.836713 0.521184 0.507535 0.440397 0.426514 0.449752 -0.938031 0.477311 -0.881268 0.474565 0.468119 0.441331 -0.867352 0.456637 -0.872010 0.475585 -0.852425 0.439472 -0.880386 0.465962 0.425659 -0.884160 0.446366 0.450854 -0.833581 0.452540 0.449344 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 4.2738 9.3999 9.3533 9.3962 8.8367 0.4788 0.4925 0.5596 0.5735 0.5502 8.9380 0.5227 8.8813 0.5254 0.5319 0.5587 8.8674 0.5434 8.8720 0.5244 8.8524 0.5605 8.8804 0.5340 0.5743 8.8842 0.5536 0.5491 8.8336 0.5475 0.5507 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 0.7262 -0.3999 -0.3533 -0.3962 -0.8367 0.5212 0.5075 0.4404 0.4265 0.4498 -0.9380 0.4773 -0.8813 0.4746 0.4681 0.4413 -0.8674 0.4566 -0.8720 0.4756 -0.8524 0.4395 -0.8804 0.4660 0.4257 -0.8842 0.4464 0.4509 -0.8336 0.4525 0.4493 3.6286 1.0171 1.0600 1.0086 1.7850 0.7495 0.7652 0.7893 0.7995 0.8121 1.6619 0.8011 1.6761 0.8014 0.8068 0.7875 1.6697 0.8138 1.6884 0.7888 1.7006 0.8004 1.6574 0.8086 0.7997 1.6671 0.8132 0.8080 1.7132 0.7864 0.7882 3.6286 1.0171 1.0600 1.0086 1.7850 0.7495 0.7652 0.7893 0.7995 0.8121 1.6619 0.8011 1.6761 0.8014 0.8068 0.7875 1.6697 0.8138 1.6884 0.7888 1.7006 0.8004 1.6574 0.8086 0.7997 1.6671 0.8132 0.8080 1.7132 0.7864 0.7882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8717 1.0261 0.9227 0.7105 0.1050 0.5017 0.4923 0.2401 0.2604 0.7874 0.7984 0.1028 0.7099 0.6249 0.6254 0.1717 0.6031 0.7847 0.1952 0.1780 0.6706 0.1410 0.6748 0.7719 0.6308 0.7988 0.1772 0.7242 0.7237 0.7634 0.7692 0 1 0 2 0 3 0 4 1 19 4 5 4 6 5 12 6 10 7 18 8 16 9 18 9 20 10 11 10 14 11 16 12 13 12 15 13 22 14 20 16 17 17 28 18 19 20 21 22 23 22 24 23 25 25 26 25 27 28 29 28 30 -0.013123848 -1010.458062462394 -0.57128 -0.19961 -0.77088 9.59037 -9.09279 0.49757 -17.02893 16.43063 -0.59831 1.09536 2.78418 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:-.0627,-.7252,1.5736;-1.1647,-1.4775,1.1184;-.1905,-.4499,2.9068;1.1196,-1.3952,1.2767;-.0214,.5929,.8315;-.8765,1.1789,.9017;.3593,.5804,-.1401;-1.8809,-3.1128,-1.584;3.2342,2.8436,-.99;.5509,-2.3378,-1.7955;.931,.5788,-1.4753;1.7529,1.1313,-1.4116;-2.0875,1.9831,.976;-2.6334,1.8734,.1439;1.2246,-.3513,-1.6582;-2.6362,1.6886,1.7071;3.1383,1.896,-.8852;3.1646,1.7189,.0782;-1.3325,-2.331,-1.495;-1.3649,-2.0758,-.5575;1.4669,-2.0196,-1.7407;1.7473,-2.2431,-.8485;-3.3954,1.5937,-1.2288;-2.7866,1.0948,-1.8323;-3.6775,2.3694,-1.7161;-1.6658,.2871,-2.7377;-1.6814,-.6497,-2.4929;-.7679,.578,-2.5203;2.9178,1.2671,1.7795;2.0124,1.4888,2.016;2.9368,.3078,1.8439; 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 1083.3876306840 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 1.766e-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 0.033 sec Total time needed 0.049 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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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:-.0699,-.724,1.5747;-1.1764,-1.4686,1.1229;-.1974,-.446,2.908;1.11,-1.4026,1.2784;-.0184,.5921,.8319;-.8728,1.18,.9012;.3609,.5777,-.1397;-1.883,-3.1053,-1.5786;3.2319,2.8425,-.9909;.5526,-2.3394,-1.7919;.929,.5765,-1.4772;1.7497,1.1308,-1.4142;-2.0874,1.9769,.9795;-2.6324,1.8669,.1469;1.2254,-.3525,-1.6587;-2.6292,1.6658,1.7097;3.1348,1.8949,-.8872;3.164,1.7164,.076;-1.334,-2.3239,-1.4907;-1.3705,-2.0657,-.5544;1.4696,-2.0229,-1.7428;1.7525,-2.2446,-.8509;-3.3913,1.5882,-1.2277;-2.7821,1.0939,-1.8349;-3.673,2.3678,-1.7094;-1.663,.2919,-2.7472;-1.6791,-.6443,-2.5009;-.7654,.5817,-2.5268;2.9172,1.2756,1.7777;2.0076,1.4855,2.007;2.9513,.3184,1.8535; 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 1083.3912186732 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 1.766e-02 Time for diagonalization 0.033 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.089 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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0.8011 1.6771 0.8014 0.8070 0.7872 1.6694 0.8138 1.6878 0.7887 1.7008 0.8005 1.6574 0.8089 0.7997 1.6681 0.8132 0.8080 1.7135 0.7862 0.7879 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8739 1.0247 0.9219 0.7112 0.1048 0.5013 0.4924 0.2412 0.2605 0.7877 0.7984 0.1023 0.7106 0.6249 0.6261 0.1717 0.6029 0.7843 0.1954 0.1776 0.6702 0.1414 0.6750 0.7724 0.6306 0.7988 0.1777 0.7249 0.7237 0.7623 0.7708 0 1 0 2 0 3 0 4 1 19 4 5 4 6 5 12 6 10 7 18 8 16 9 18 9 20 10 11 10 14 11 16 12 13 12 15 13 22 14 20 16 17 17 28 18 19 20 21 22 23 22 24 23 25 25 26 25 27 28 29 28 30 -0.013124835 -1010.458041479278 -0.45962 -0.28179 -0.74141 9.56179 -9.07210 0.48969 -17.04150 16.44839 -0.59312 1.06831 2.71542 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:-.0711,-.7246,1.5755;-1.1797,-1.4668,1.1245;-.1965,-.4459,2.9089;1.1067,-1.4058,1.2781;-.0179,.5914,.8323;-.8724,1.1794,.9017;.3609,.5767,-.1396;-1.8834,-3.1034,-1.5778;3.2318,2.8424,-.9935;.5529,-2.3388,-1.7914;.9292,.5766,-1.4773;1.7509,1.1295,-1.4144;-2.0871,1.9752,.9804;-2.632,1.8643,.1478;1.2239,-.3525,-1.6613;-2.6285,1.6636,1.7102;3.1352,1.895,-.8876;3.1621,1.7192,.0761;-1.3344,-2.3219,-1.4901;-1.3705,-2.0639,-.5537;1.4701,-2.023,-1.7417;1.7524,-2.2452,-.8498;-3.39,1.5874,-1.2275;-2.7808,1.0943,-1.8355;-3.6725,2.3672,-1.7082;-1.662,.2931,-2.7486;-1.6787,-.6434,-2.5033;-.764,.582,-2.5281;2.9165,1.2772,1.7776;2.0052,1.4842,2.0045;2.9545,.32,1.8554; 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 1083.3917201178 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 1.765e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.111 sec Total time needed 0.137 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:-.0711,-.7246,1.5755;-1.1797,-1.4668,1.1245;-.1965,-.4459,2.9089;1.1067,-1.4058,1.2781;-.0179,.5914,.8323;-.8724,1.1794,.9017;.3609,.5767,-.1396;-1.8834,-3.1034,-1.5778;3.2318,2.8424,-.9935;.5529,-2.3388,-1.7914;.9292,.5766,-1.4773;1.7509,1.1295,-1.4144;-2.0871,1.9752,.9804;-2.632,1.8643,.1478;1.2239,-.3525,-1.6613;-2.6285,1.6636,1.7102;3.1352,1.895,-.8876;3.1621,1.7192,.0761;-1.3344,-2.3219,-1.4901;-1.3705,-2.0639,-.5537;1.4701,-2.023,-1.7417;1.7524,-2.2452,-.8498;-3.39,1.5874,-1.2275;-2.7808,1.0943,-1.8355;-3.6725,2.3672,-1.7082;-1.662,.2931,-2.7486;-1.6787,-.6434,-2.5033;-.764,.582,-2.5281;2.9165,1.2772,1.7776;2.0052,1.4842,2.0045;2.9545,.32,1.8554; -1010.55037343 1083.39172012 -2093.94209355 -3559.45791743 1465.51582388 -2015.00623101 1004.45585758 2.00606748 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-11.6217 -11.5126 -11.3275 -10.9705 -10.7463 -10.5536 -10.5417 -10.3290 -10.2938 -10.2627 -10.0934 2.2517 2.9469 3.2718 3.9337 4.1344 4.2359 4.9141 5.5591 6.0326 6.4232 7.0004 7.3501 7.5877 7.9871 8.1523 8.3482 8.7841 9.3493 9.5769 9.6853 10.1737 11.0357 11.3187 13.0649 14.1945 15.0987 20.9935 22.2420 22.3665 22.8178 22.8741 23.1898 23.2814 23.6788 23.8506 24.3505 24.5592 24.8759 25.0176 25.3122 25.5039 25.7496 26.0617 26.6178 26.8954 27.2159 27.3238 27.6234 28.1657 28.5011 28.7806 28.9652 29.4129 29.4826 29.8449 30.3253 30.4611 30.6974 30.9411 31.3576 31.6559 31.9172 32.2136 32.4558 32.7028 32.8437 33.1300 33.3867 33.4509 33.8188 34.0758 34.3296 34.5674 34.8956 35.5031 35.9536 36.1021 36.3593 36.5276 36.8939 37.3956 37.7433 38.0329 38.9689 39.2955 40.9449 41.8840 42.1807 45.4489 45.7552 46.0718 46.7623 47.0610 47.3304 47.5299 47.6413 47.7559 47.8161 47.9020 48.0046 48.0968 48.1528 48.1764 48.2556 48.3290 48.4394 48.5007 48.6175 48.6594 48.6875 48.7846 48.8601 48.8854 49.0177 49.3037 49.3652 49.6115 50.7289 51.7584 52.1937 52.3760 52.6023 53.0597 53.2563 53.5449 53.9838 54.2601 54.6429 55.7288 56.8927 59.9530 64.8562 66.2739 66.7166 66.8355 67.6449 68.5219 68.5566 68.8752 69.3368 69.6623 70.0000 71.9649 72.3624 72.8138 73.3821 73.9976 74.3092 75.1547 75.9560 76.6570 77.9439 80.7144 82.7205 88.5581 89.0037 89.5589 270.3815 687.1872 688.0776 689.6194 691.6302 692.9764 693.3417 695.6308 696.3569 698.9660 890.7083 891.6322 900.2055 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 0.726132 -0.398739 -0.354329 -0.397785 -0.836008 0.520802 0.507493 0.440110 0.426531 0.449378 -0.937744 0.477334 -0.880852 0.474641 0.467977 0.441793 -0.867611 0.456718 -0.872116 0.475666 -0.851953 0.439273 -0.880343 0.465724 0.425662 -0.883441 0.446125 0.450876 -0.833437 0.453286 0.448838 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 4.2739 9.3987 9.3543 9.3978 8.8360 0.4792 0.4925 0.5599 0.5735 0.5506 8.9377 0.5227 8.8809 0.5254 0.5320 0.5582 8.8676 0.5433 8.8721 0.5243 8.8520 0.5607 8.8803 0.5343 0.5743 8.8834 0.5539 0.5491 8.8334 0.5467 0.5512 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 0.7261 -0.3987 -0.3543 -0.3978 -0.8360 0.5208 0.5075 0.4401 0.4265 0.4494 -0.9377 0.4773 -0.8809 0.4746 0.4680 0.4418 -0.8676 0.4567 -0.8721 0.4757 -0.8520 0.4393 -0.8803 0.4657 0.4257 -0.8834 0.4461 0.4509 -0.8334 0.4533 0.4488 3.6289 1.0188 1.0585 1.0062 1.7862 0.7497 0.7655 0.7895 0.7995 0.8122 1.6625 0.8010 1.6772 0.8013 0.8070 0.7871 1.6694 0.8138 1.6876 0.7887 1.7008 0.8005 1.6573 0.8089 0.7997 1.6682 0.8132 0.8080 1.7134 0.7861 0.7878 3.6289 1.0188 1.0585 1.0062 1.7862 0.7497 0.7655 0.7895 0.7995 0.8122 1.6625 0.8010 1.6772 0.8013 0.8070 0.7871 1.6694 0.8138 1.6876 0.7887 1.7008 0.8005 1.6573 0.8089 0.7997 1.6682 0.8132 0.8080 1.7134 0.7861 0.7878 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8735 1.0247 0.9227 0.7108 0.1048 0.5012 0.4925 0.2412 0.2604 0.7877 0.7984 0.1023 0.7107 0.6248 0.6262 0.1718 0.6029 0.7842 0.1954 0.1775 0.6702 0.1414 0.6750 0.7723 0.6306 0.7988 0.1777 0.7250 0.7236 0.7620 0.7711 0 1 0 2 0 3 0 4 1 19 4 5 4 6 5 12 6 10 7 18 8 16 9 18 9 20 10 11 10 14 11 16 12 13 12 15 13 22 14 20 16 17 17 28 18 19 20 21 22 23 22 24 23 25 25 26 25 27 28 29 28 30 -0.013124988 -1010.458037088132 -0.44640 -0.29425 -0.74065 9.56354 -9.07574 0.48780 -17.05141 16.45432 -0.59709 1.06913 2.71751 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:-.0747,-.7285,1.5783;-1.1933,-1.4602,1.1313;-.1908,-.4466,2.9119;1.0936,-1.4206,1.2763;-.0156,.5879,.8336;-.8708,1.1763,.9037;.3608,.5724,-.1394;-1.8854,-3.0956,-1.5738;3.2314,2.8428,-1.0032;.5525,-2.3378,-1.7889;.9305,.5751,-1.478;1.7517,1.129,-1.4144;-2.0855,1.9683,.9839;-2.6288,1.8563,.15;1.2264,-.3538,-1.6623;-2.6273,1.6539,1.711;3.1359,1.896,-.8913;3.1578,1.7275,.074;-1.3362,-2.314,-1.4876;-1.3723,-2.0547,-.5511;1.4703,-2.0244,-1.7394;1.7526,-2.246,-.8474;-3.3843,1.5844,-1.2265;-2.7748,1.096,-1.8378;-3.6708,2.3648,-1.7033;-1.6572,.2977,-2.7548;-1.6768,-.6392,-2.511;-.7589,.5843,-2.5321;2.9104,1.2861,1.7761;1.9918,1.4769,1.992;2.9689,.3292,1.864; 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 1083.4240433479 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 1.764e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.044 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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-11.6201 -11.5120 -11.3262 -10.9663 -10.7461 -10.5554 -10.5409 -10.3308 -10.2934 -10.2657 -10.0925 2.2500 2.9395 3.2758 3.9280 4.1365 4.2380 4.9146 5.5440 6.0317 6.4243 6.9979 7.3470 7.5881 7.9862 8.1474 8.3372 8.7837 9.3535 9.5739 9.6886 10.1752 11.0203 11.3184 13.0601 14.2119 15.1005 20.9990 22.2511 22.3654 22.8204 22.8776 23.1874 23.2776 23.6797 23.8588 24.3458 24.5629 24.8713 25.0325 25.3206 25.4962 25.7517 26.0532 26.6205 26.8784 27.2152 27.3230 27.6186 28.1629 28.4953 28.7907 28.9646 29.4251 29.4784 29.8444 30.3361 30.4549 30.7072 30.9391 31.3653 31.6653 31.9211 32.2180 32.4584 32.7023 32.8433 33.1300 33.3832 33.4602 33.8308 34.0553 34.3468 34.5674 34.8986 35.4948 35.9296 36.0465 36.3568 36.5176 36.9058 37.3789 37.7269 38.0208 38.9181 39.3123 40.9407 41.8827 42.1551 45.4613 45.7485 46.0526 46.7545 47.0563 47.3229 47.5348 47.6519 47.7533 47.8159 47.9000 48.0040 48.1040 48.1538 48.1847 48.2486 48.3288 48.4380 48.5010 48.6148 48.6614 48.6857 48.7757 48.8631 48.9003 49.0179 49.3095 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H O H O H H H O H O H O H O H H O H H O H H 4.2734 9.3999 9.3543 9.3962 8.8370 0.4791 0.4929 0.5600 0.5734 0.5507 8.9377 0.5229 8.8808 0.5252 0.5320 0.5580 8.8673 0.5434 8.8723 0.5242 8.8520 0.5606 8.8805 0.5343 0.5742 8.8833 0.5539 0.5491 8.8334 0.5461 0.5518 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 0.7266 -0.3999 -0.3543 -0.3962 -0.8370 0.5209 0.5071 0.4400 0.4266 0.4493 -0.9377 0.4771 -0.8808 0.4748 0.4680 0.4420 -0.8673 0.4566 -0.8723 0.4758 -0.8520 0.4394 -0.8805 0.4657 0.4258 -0.8833 0.4461 0.4509 -0.8334 0.4539 0.4482 3.6283 1.0174 1.0586 1.0085 1.7854 0.7494 0.7659 0.7896 0.7994 0.8123 1.6626 0.8013 1.6774 0.8011 0.8069 0.7869 1.6698 0.8139 1.6872 0.7887 1.7007 0.8005 1.6571 0.8090 0.7996 1.6685 0.8131 0.8080 1.7132 0.7861 0.7876 3.6283 1.0174 1.0586 1.0085 1.7854 0.7494 0.7659 0.7896 0.7994 0.8123 1.6626 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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:-.0749,-.7309,1.5793;-1.1963,-1.4599,1.1338;-.1881,-.4485,2.913;1.091,-1.4253,1.2755;-.0149,.5861,.8345;-.8704,1.1744,.9047;.3615,.5709,-.1384;-1.8861,-3.0935,-1.5725;3.2308,2.844,-1.0045;.5521,-2.3367,-1.7886;.9309,.5748,-1.4774;1.7525,1.1282,-1.4148;-2.0844,1.9667,.9842;-2.6266,1.8566,.1494;1.2259,-.3543,-1.6626;-2.628,1.6522,1.7103;3.1355,1.8973,-.8926;3.1595,1.728,.0724;-1.3364,-2.3123,-1.4865;-1.3741,-2.0515,-.5506;1.4703,-2.0245,-1.7388;1.7519,-2.246,-.8465;-3.3827,1.5838,-1.2263;-2.7732,1.0959,-1.8381;-3.6706,2.3639,-1.7028;-1.6554,.299,-2.756;-1.6757,-.6378,-2.5117;-.7571,.5852,-2.5326;2.9067,1.2895,1.7752;1.9865,1.4746,1.9885;2.9709,.3335,1.8643; 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 1083.4656059694 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 1.763e-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 0.014 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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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:-.0739,-.7355,1.5809;-1.1984,-1.4619,1.1378;-.1834,-.4533,2.9147;1.0898,-1.4314,1.2743;-.0141,.5826,.8362;-.87,1.1707,.906;.3632,.5688,-.1361;-1.8873,-3.0907,-1.5713;3.2299,2.8461,-1.0079;.5498,-2.3354,-1.788;.9317,.5736,-1.4758;1.7518,1.1291,-1.4145;-2.0823,1.9649,.9833;-2.6241,1.857,.1478;1.2287,-.3553,-1.6589;-2.6284,1.6526,1.7092;3.1355,1.8993,-.895;3.1601,1.7304,.07;-1.3381,-2.3093,-1.4848;-1.3766,-2.0492,-.5489;1.4688,-2.025,-1.7392;1.7501,-2.2458,-.8466;-3.3806,1.584,-1.2271;-2.7706,1.0968,-1.8391;-3.67,2.3638,-1.7035;-1.6523,.3007,-2.7567;-1.6734,-.6357,-2.5114;-.7544,.5869,-2.5316;2.9,1.2936,1.7732;1.9781,1.4717,1.9823;2.9708,.3395,1.8642; 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 1083.5534831007 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 1.763e-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 0.013 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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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:-.0744,-.7441,1.5849;-1.2051,-1.4638,1.1473;-.1767,-.4613,2.9192;1.0851,-1.4446,1.2731;-.012,.575,.8402;-.8682,1.1639,.9081;.3668,.5628,-.1311;-1.891,-3.0828,-1.5677;3.2274,2.8502,-1.0158;.5466,-2.3336,-1.7854;.9328,.5717,-1.4728;1.7523,1.1285,-1.4149;-2.0784,1.9592,.983;-2.6193,1.8542,.1464;1.2298,-.3567,-1.6578;-2.6264,1.646,1.7078;3.1354,1.9034,-.9004;3.1586,1.7367,.0648;-1.3414,-2.3018,-1.48;-1.3834,-2.0414,-.5445;1.4669,-2.0263,-1.7391;1.7482,-2.2474,-.8466;-3.3748,1.5838,-1.2289;-2.7636,1.0998,-1.8426;-3.6666,2.3644,-1.7028;-1.6453,.3059,-2.7608;-1.6691,-.6298,-2.5136;-.748,.5903,-2.5314;2.8859,1.3054,1.7683;1.9566,1.4616,1.9638;2.9819,.3544,1.8731; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta 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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 1.762e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.033 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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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 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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 1083.6908724100 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 1.761e-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 0.016 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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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 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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 1083.6908724100 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 1.761e-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 0.014 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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H O H O H H H O H O H O H O H H O H H O H H 4.2717 9.3999 9.3537 9.3951 8.8392 0.4790 0.4932 0.5599 0.5732 0.5508 8.9379 0.5230 8.8810 0.5251 0.5319 0.5579 8.8671 0.5433 8.8722 0.5240 8.8521 0.5605 8.8807 0.5344 0.5742 8.8833 0.5541 0.5489 8.8349 0.5446 0.5530 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 0.7283 -0.3999 -0.3537 -0.3951 -0.8392 0.5210 0.5068 0.4401 0.4268 0.4492 -0.9379 0.4770 -0.8810 0.4749 0.4681 0.4421 -0.8671 0.4567 -0.8722 0.4760 -0.8521 0.4395 -0.8807 0.4656 0.4258 -0.8833 0.4459 0.4511 -0.8349 0.4554 0.4470 3.6260 1.0175 1.0594 1.0100 1.7834 0.7492 0.7666 0.7895 0.7993 0.8123 1.6626 0.8015 1.6772 0.8011 0.8068 0.7869 1.6704 0.8137 1.6874 0.7884 1.7010 0.8006 1.6569 0.8091 0.7996 1.6688 0.8131 0.8082 1.7113 0.7864 0.7877 3.6260 1.0175 1.0594 1.0100 1.7834 0.7492 0.7666 0.7895 0.7993 0.8123 1.6626 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