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:1.3516,-1.3141,-.8526;1.0054,-1.0779,.496;2.6402,-.8123,-1.0603;1.2476,-2.648,-1.1449;.4203,-.5637,-1.7619;.2271,.4574,-1.5829;-.4466,-1.0491,-1.9709;1.6189,3.4229,1.0719;3.2538,.4032,.1662;-.1399,2.0634,1.9577;-1.7899,-1.7924,-2.1316;-2.3711,-1.5361,-1.3821;-.1112,1.8104,-1.3207;.4366,2.1509,-.5925;-1.6042,-2.7294,-2.033;-1.0445,1.8899,-1.0002;3.3497,.9268,.979;3.2864,.2701,1.6772;1.2746,2.5276,1.0448;2.0656,1.9205,1.051;-.993,1.7836,2.3529;-1.0608,2.2168,3.2052;-1.4278,-.9609,1.9842;-.5956,-1.2382,1.5797;-1.2769,-.0312,2.2334;-3.1423,-.8892,.0302;-2.5255,-.9747,.8139;-3.9991,-1.2209,.3052;-2.5348,1.912,-.1678;-2.2624,2.0279,.7518;-2.9096,1.0177,-.2039; 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 1091.5947902853 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 1.905e-02 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.056 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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-11.5425 -11.3255 -11.1426 -10.9997 -10.9093 -10.6955 -10.6714 -10.4321 -10.3026 -10.1983 -9.9266 2.0853 2.8657 3.3022 3.8945 4.0268 4.7725 4.9962 5.7288 6.5692 6.7980 7.2699 7.5962 7.8323 7.9675 8.3573 8.4493 9.0332 9.2037 9.4677 9.5660 10.1906 10.8978 11.6533 12.9857 14.5530 15.1529 21.3977 22.2347 22.3597 22.6930 22.8272 23.1412 23.3650 23.6185 24.1290 24.2625 24.3547 24.6292 25.2274 25.3619 25.7770 25.9144 26.4593 26.5345 26.7848 27.3689 27.6549 27.8975 28.2284 28.4836 28.6969 29.2989 29.7916 30.1561 30.4321 30.5642 30.7528 30.8806 31.5213 31.7052 31.9390 32.0683 32.2797 32.3840 32.5407 32.8899 33.2095 33.3558 33.5267 33.7065 34.3509 34.6196 34.8179 35.2430 35.5871 35.8061 36.2863 36.4321 36.8371 36.9638 37.6353 37.6609 37.9603 38.9616 40.6459 41.4537 42.0992 42.4181 45.3522 46.0029 46.1354 46.9405 47.3242 47.5038 47.5567 47.6075 47.7060 47.7287 47.8549 47.9540 48.0025 48.0480 48.1128 48.1528 48.2073 48.3100 48.4548 48.5451 48.5926 48.7517 48.8846 49.0768 49.1445 49.4781 49.5902 50.0456 50.4757 51.0712 51.2570 52.2117 52.2750 52.7945 52.8810 53.1815 53.7186 53.8530 54.1843 54.8139 55.5054 57.1643 60.5297 66.4876 66.8927 67.0378 67.3602 67.9540 68.2098 68.6212 69.0046 69.6322 69.9686 70.0415 70.5667 73.3206 73.7010 73.8108 73.8843 74.3679 75.2819 75.9464 76.1832 76.8565 81.0972 82.7633 88.1414 89.1716 89.7580 270.5432 686.7669 688.9396 690.8791 691.9001 693.0612 694.5625 695.6653 696.0905 698.5708 890.3315 891.7916 899.5060 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 0.732255 -0.414468 -0.389141 -0.360176 -0.806321 0.521419 0.515849 0.437598 0.479719 0.468317 -0.862848 0.466141 -0.907606 0.451098 0.439637 0.463587 -0.854651 0.438169 -0.887720 0.477725 -0.876301 0.432532 -0.892315 0.457570 0.452541 -0.888139 0.468906 0.434098 -0.876172 0.433696 0.445003 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 4.2677 9.4145 9.3891 9.3602 8.8063 0.4786 0.4842 0.5624 0.5203 0.5317 8.8628 0.5339 8.9076 0.5489 0.5604 0.5364 8.8547 0.5618 8.8877 0.5223 8.8763 0.5675 8.8923 0.5424 0.5475 8.8881 0.5311 0.5659 8.8762 0.5663 0.5550 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 0.7323 -0.4145 -0.3891 -0.3602 -0.8063 0.5214 0.5158 0.4376 0.4797 0.4683 -0.8628 0.4661 -0.9076 0.4511 0.4396 0.4636 -0.8547 0.4382 -0.8877 0.4777 -0.8763 0.4325 -0.8923 0.4576 0.4525 -0.8881 0.4689 0.4341 -0.8762 0.4337 0.4450 3.6149 0.9936 1.0268 1.0518 1.8251 0.7472 0.7566 0.7903 0.7854 0.8013 1.6957 0.8041 1.6599 0.8146 0.7905 0.8136 1.7083 0.7910 1.6828 0.7978 1.6781 0.7950 1.6651 0.8014 0.8143 1.6766 0.8055 0.7939 1.6700 0.8214 0.8183 3.6149 0.9936 1.0268 1.0518 1.8251 0.7472 0.7566 0.7903 0.7854 0.8013 1.6957 0.8041 1.6599 0.8146 0.7905 0.8136 1.7083 0.7910 1.6828 0.7978 1.6781 0.7950 1.6651 0.8014 0.8143 1.6766 0.8055 0.7939 1.6700 0.8214 0.8183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8700 0.8932 1.0141 0.7489 0.4776 0.5430 0.2615 0.2065 0.7879 0.6863 0.1361 0.6596 0.6581 0.7847 0.1425 0.6978 0.6402 0.1131 0.1723 0.7884 0.1889 0.6062 0.7926 0.1163 0.7227 0.6965 0.1999 0.6009 0.7906 0.1025 0.7412 0.7152 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 18 9 20 10 11 10 14 11 25 12 13 12 15 13 18 15 28 16 17 16 19 18 19 20 21 20 24 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013238686 -1010.463170546247 -15.50586 14.53991 -0.96595 14.66237 -13.66040 1.00197 9.05740 -6.72963 2.32777 2.71210 6.89362 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:1.3515,-1.3144,-.8524;1.0053,-1.0786,.4963;2.64,-.8126,-1.0602;1.2472,-2.6481,-1.1452;.4201,-.5638,-1.7613;.2271,.4573,-1.5817;-.4468,-1.0492,-1.9706;1.6185,3.4229,1.0725;3.2524,.4036,.1657;-.14,2.0629,1.958;-1.7897,-1.7928,-2.1315;-2.3711,-1.5362,-1.3822;-.1109,1.8105,-1.3209;.4371,2.1507,-.5928;-1.6038,-2.7297,-2.0326;-1.0441,1.8903,-1.0001;3.3497,.9272,.9783;3.288,.2707,1.6767;1.2743,2.5275,1.0454;2.0654,1.9204,1.0506;-.9935,1.7836,2.3528;-1.0611,2.2163,3.2053;-1.4277,-.961,1.9839;-.5955,-1.238,1.5791;-1.2769,-.0313,2.2332;-3.1421,-.8892,.0299;-2.5252,-.9747,.8136;-3.9991,-1.2202,.3052;-2.5346,1.9122,-.1681;-2.2622,2.0285,.7516;-2.9098,1.0181,-.2038; 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 1091.6181343996 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 1.903e-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 0.020 sec Total time needed 0.036 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:1.3513,-1.3143,-.8522;1.0053,-1.0782,.4966;2.6398,-.8126,-1.0601;1.2471,-2.6481,-1.1447;.4199,-.5639,-1.7611;.227,.4572,-1.5821;-.4469,-1.0496,-1.9705;1.6182,3.4228,1.0728;3.253,.4036,.1652;-.1403,2.0634,1.9579;-1.7898,-1.7929,-2.1313;-2.3709,-1.5364,-1.3818;-.1108,1.8105,-1.3208;.4371,2.1507,-.5926;-1.6039,-2.7298,-2.0328;-1.044,1.8902,-1.0001;3.3497,.9273,.9779;3.2879,.2709,1.6764;1.2742,2.5274,1.0455;2.0653,1.9204,1.051;-.9933,1.7831,2.3531;-1.0614,2.2163,3.2053;-1.4276,-.9612,1.9836;-.5954,-1.2382,1.5788;-1.2768,-.0316,2.233;-3.1421,-.8888,.0299;-2.5252,-.9745,.8135;-3.999,-1.2203,.3051;-2.5345,1.9127,-.1679;-2.262,2.0284,.7517;-2.9094,1.0185,-.2043; 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 1091.6462344207 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 1.904e-02 Time for diagonalization 0.031 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.029 sec Total time needed 0.077 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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0.8041 1.6600 0.8146 0.7905 0.8136 1.7082 0.7909 1.6828 0.7978 1.6781 0.7950 1.6651 0.8014 0.8143 1.6766 0.8055 0.7939 1.6700 0.8214 0.8183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8698 0.8932 1.0141 0.7490 0.4775 0.5428 0.2616 0.2066 0.7879 0.6862 0.1362 0.6595 0.6581 0.7847 0.1426 0.6979 0.6402 0.1131 0.1723 0.7884 0.1890 0.6061 0.7926 0.1163 0.7226 0.6965 0.2000 0.6008 0.7906 0.1025 0.7412 0.7153 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 18 9 20 10 11 10 14 11 25 12 13 12 15 13 18 15 28 16 17 16 19 18 19 20 21 20 24 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013240124 -1010.463171828889 -15.50302 14.53794 -0.96508 14.66500 -13.66252 1.00249 9.05413 -6.72688 2.32724 2.71153 6.89217 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:1.3512,-1.3144,-.8519;1.0054,-1.0782,.4969;2.6396,-.8126,-1.0599;1.2471,-2.6482,-1.1443;.4197,-.5641,-1.7609;.2268,.4572,-1.5825;-.4471,-1.0499,-1.9703;1.6178,3.4227,1.0732;3.2533,.4037,.1647;-.1401,2.0621,1.9582;-1.7897,-1.7932,-2.1312;-2.3711,-1.5364,-1.3821;-.1106,1.8104,-1.3206;.437,2.1509,-.5922;-1.6038,-2.7301,-2.0323;-1.044,1.8902,-1.0003;3.3497,.9276,.9772;3.2879,.2714,1.6758;1.274,2.5272,1.0459;2.0654,1.9205,1.0514;-.9939,1.7835,2.3527;-1.0611,2.2156,3.2056;-1.4276,-.9611,1.9833;-.5953,-1.2382,1.5787;-1.2767,-.0315,2.2326;-3.142,-.8887,.0296;-2.5251,-.9743,.8133;-3.9989,-1.2201,.3048;-2.5342,1.913,-.168;-2.262,2.029,.7517;-2.9091,1.0188,-.2042; 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 1091.6701739016 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 1.905e-02 Time for diagonalization 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.054 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:1.3512,-1.3144,-.8519;1.0054,-1.0782,.4969;2.6396,-.8126,-1.0599;1.2471,-2.6482,-1.1443;.4197,-.5641,-1.7609;.2268,.4572,-1.5825;-.4471,-1.0499,-1.9703;1.6178,3.4227,1.0732;3.2533,.4037,.1647;-.1401,2.0621,1.9582;-1.7897,-1.7932,-2.1312;-2.3711,-1.5364,-1.3821;-.1106,1.8104,-1.3206;.437,2.1509,-.5922;-1.6038,-2.7301,-2.0323;-1.044,1.8902,-1.0003;3.3497,.9276,.9772;3.2879,.2714,1.6758;1.274,2.5272,1.0459;2.0654,1.9205,1.0514;-.9939,1.7835,2.3527;-1.0611,2.2156,3.2056;-1.4276,-.9611,1.9833;-.5953,-1.2382,1.5787;-1.2767,-.0315,2.2326;-3.142,-.8887,.0296;-2.5251,-.9743,.8133;-3.9989,-1.2201,.3048;-2.5342,1.913,-.168;-2.262,2.029,.7517;-2.9091,1.0188,-.2042; -1010.56105462 1091.67017390 -2102.23122853 -3576.21490704 1473.98367852 -2014.99713250 1004.43607788 2.00609793 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-11.5424 -11.3258 -11.1421 -10.9990 -10.9089 -10.6951 -10.6705 -10.4321 -10.3022 -10.1977 -9.9260 2.0861 2.8663 3.3029 3.8950 4.0271 4.7735 4.9981 5.7301 6.5713 6.7991 7.2705 7.5977 7.8329 7.9688 8.3575 8.4495 9.0345 9.2057 9.4686 9.5679 10.1931 10.8986 11.6562 12.9859 14.5539 15.1545 21.3959 22.2364 22.3592 22.6926 22.8280 23.1408 23.3646 23.6173 24.1281 24.2624 24.3545 24.6278 25.2280 25.3608 25.7755 25.9134 26.4593 26.5331 26.7844 27.3694 27.6547 27.8981 28.2311 28.4839 28.6968 29.2965 29.7896 30.1564 30.4350 30.5639 30.7536 30.8831 31.5225 31.7064 31.9392 32.0695 32.2803 32.3845 32.5442 32.8905 33.2112 33.3553 33.5281 33.7051 34.3517 34.6222 34.8196 35.2447 35.5886 35.8064 36.2879 36.4308 36.8377 36.9642 37.6355 37.6627 37.9631 38.9616 40.6468 41.4548 42.1015 42.4209 45.3533 46.0062 46.1365 46.9408 47.3258 47.5048 47.5569 47.6079 47.7064 47.7284 47.8554 47.9550 48.0030 48.0476 48.1131 48.1535 48.2085 48.3102 48.4552 48.5452 48.5933 48.7526 48.8855 49.0786 49.1459 49.4801 49.5908 50.0458 50.4753 51.0722 51.2582 52.2132 52.2765 52.7950 52.8806 53.1814 53.7191 53.8525 54.1831 54.8133 55.5056 57.1644 60.5345 66.4902 66.8929 67.0397 67.3615 67.9590 68.2108 68.6225 69.0049 69.6336 69.9693 70.0437 70.5663 73.3207 73.7075 73.8170 73.8870 74.3708 75.2843 75.9488 76.1899 76.8649 81.1024 82.7675 88.1417 89.1731 89.7612 270.5475 686.7690 688.9430 690.8802 691.9027 693.0636 694.5651 695.6697 696.0918 698.5726 890.3321 891.7928 899.5068 -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 0.732192 -0.414487 -0.389089 -0.360134 -0.806360 0.521419 0.515882 0.437591 0.479760 0.468329 -0.862857 0.466163 -0.907569 0.451065 0.439669 0.463580 -0.854697 0.438169 -0.887731 0.477731 -0.876301 0.432533 -0.892371 0.457628 0.452510 -0.888156 0.468906 0.434076 -0.876176 0.433740 0.444984 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 4.2678 9.4145 9.3891 9.3601 8.8064 0.4786 0.4841 0.5624 0.5202 0.5317 8.8629 0.5338 8.9076 0.5489 0.5603 0.5364 8.8547 0.5618 8.8877 0.5223 8.8763 0.5675 8.8924 0.5424 0.5475 8.8882 0.5311 0.5659 8.8762 0.5663 0.5550 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 0.7322 -0.4145 -0.3891 -0.3601 -0.8064 0.5214 0.5159 0.4376 0.4798 0.4683 -0.8629 0.4662 -0.9076 0.4511 0.4397 0.4636 -0.8547 0.4382 -0.8877 0.4777 -0.8763 0.4325 -0.8924 0.4576 0.4525 -0.8882 0.4689 0.4341 -0.8762 0.4337 0.4450 3.6149 0.9936 1.0269 1.0519 1.8250 0.7473 0.7565 0.7903 0.7853 0.8013 1.6958 0.8041 1.6600 0.8146 0.7905 0.8136 1.7082 0.7910 1.6828 0.7978 1.6782 0.7950 1.6651 0.8014 0.8143 1.6766 0.8054 0.7939 1.6700 0.8213 0.8183 3.6149 0.9936 1.0269 1.0519 1.8250 0.7473 0.7565 0.7903 0.7853 0.8013 1.6958 0.8041 1.6600 0.8146 0.7905 0.8136 1.7082 0.7910 1.6828 0.7978 1.6782 0.7950 1.6651 0.8014 0.8143 1.6766 0.8054 0.7939 1.6700 0.8213 0.8183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8698 0.8932 1.0141 0.7490 0.4775 0.5428 0.2616 0.2066 0.7879 0.6862 0.1362 0.6595 0.6580 0.7847 0.1426 0.6979 0.6402 0.1131 0.1723 0.7884 0.1890 0.6061 0.7926 0.1164 0.7226 0.6965 0.2000 0.6008 0.7906 0.1024 0.7412 0.7153 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 18 9 20 10 11 10 14 11 25 12 13 12 15 13 18 15 28 16 17 16 19 18 19 20 21 20 24 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013240751 -1010.463166163250 -15.50171 14.53727 -0.96445 14.66448 -13.66334 1.00114 9.05240 -6.72447 2.32794 2.71141 6.89185 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:1.3511,-1.3146,-.8518;1.0054,-1.0788,.497;2.6396,-.8128,-1.0598;1.247,-2.6484,-1.1445;.4196,-.5641,-1.7606;.2269,.4571,-1.5818;-.4472,-1.0498,-1.9701;1.6179,3.4227,1.0733;3.2526,.404,.1644;-.1405,2.0628,1.9582;-1.7896,-1.7934,-2.1312;-2.3711,-1.5365,-1.3821;-.1105,1.8105,-1.3206;.4372,2.1509,-.5924;-1.6037,-2.7303,-2.0322;-1.0438,1.8904,-1.0002;3.3498,.9279,.9768;3.2886,.2716,1.6755;1.274,2.5273,1.0461;2.0652,1.9203,1.0512;-.9937,1.7829,2.353;-1.0617,2.2157,3.2055;-1.4276,-.9613,1.9831;-.5952,-1.2382,1.5785;-1.2769,-.0317,2.2327;-3.1419,-.8887,.0295;-2.525,-.9744,.8131;-3.9989,-1.2197,.3047;-2.5341,1.9131,-.1681;-2.2618,2.0291,.7516;-2.9093,1.019,-.2041; 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 1091.6675076981 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 1.904e-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 0.032 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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-11.5427 -11.3259 -11.1422 -11.0000 -10.9089 -10.6955 -10.6709 -10.4318 -10.3012 -10.1991 -9.9274 2.0856 2.8662 3.3025 3.8950 4.0273 4.7725 4.9989 5.7283 6.5714 6.7990 7.2707 7.5977 7.8329 7.9679 8.3568 8.4498 9.0340 9.2065 9.4687 9.5684 10.1929 10.9002 11.6555 12.9859 14.5543 15.1540 21.3945 22.2348 22.3589 22.6924 22.8279 23.1406 23.3652 23.6175 24.1282 24.2614 24.3544 24.6271 25.2278 25.3606 25.7749 25.9132 26.4589 26.5332 26.7838 27.3682 27.6550 27.8976 28.2288 28.4827 28.6965 29.2971 29.7895 30.1563 30.4353 30.5644 30.7540 30.8820 31.5221 31.7064 31.9392 32.0697 32.2794 32.3854 32.5447 32.8908 33.2108 33.3544 33.5284 33.7065 34.3516 34.6214 34.8195 35.2447 35.5890 35.8066 36.2879 36.4301 36.8361 36.9637 37.6353 37.6628 37.9634 38.9613 40.6466 41.4549 42.1032 42.4226 45.3527 46.0060 46.1361 46.9416 47.3256 47.5048 47.5568 47.6074 47.7067 47.7283 47.8556 47.9544 48.0028 48.0477 48.1131 48.1535 48.2086 48.3097 48.4548 48.5441 48.5927 48.7515 48.8852 49.0788 49.1456 49.4801 49.5919 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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 4.2678 9.4145 9.3891 9.3601 8.8064 0.4786 0.4841 0.5624 0.5202 0.5317 8.8629 0.5338 8.9075 0.5490 0.5603 0.5364 8.8547 0.5618 8.8877 0.5223 8.8763 0.5675 8.8924 0.5424 0.5475 8.8882 0.5311 0.5659 8.8762 0.5663 0.5550 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 0.7322 -0.4145 -0.3891 -0.3601 -0.8064 0.5214 0.5159 0.4376 0.4798 0.4683 -0.8629 0.4662 -0.9075 0.4510 0.4397 0.4636 -0.8547 0.4382 -0.8877 0.4777 -0.8763 0.4325 -0.8924 0.4576 0.4525 -0.8882 0.4689 0.4341 -0.8762 0.4337 0.4450 3.6149 0.9936 1.0269 1.0519 1.8250 0.7473 0.7565 0.7903 0.7853 0.8013 1.6958 0.8041 1.6600 0.8146 0.7905 0.8136 1.7082 0.7909 1.6828 0.7978 1.6781 0.7950 1.6650 0.8014 0.8143 1.6765 0.8054 0.7939 1.6700 0.8213 0.8183 3.6149 0.9936 1.0269 1.0519 1.8250 0.7473 0.7565 0.7903 0.7853 0.8013 1.6958 0.8041 1.6600 0.8146 0.7905 0.8136 1.7082 0.7909 1.6828 0.7978 1.6781 0.7950 1.6650 0.8014 0.8143 1.6765 0.8054 0.7939 1.6700 0.8213 0.8183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8698 0.8931 1.0141 0.7491 0.4775 0.5427 0.2616 0.2067 0.7879 0.6861 0.1362 0.6595 0.6580 0.7847 0.1426 0.6979 0.6402 0.1131 0.1723 0.7884 0.1890 0.6061 0.7926 0.1164 0.7225 0.6965 0.2000 0.6008 0.7906 0.1024 0.7412 0.7153 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 18 9 20 10 11 10 14 11 25 12 13 12 15 13 18 15 28 16 17 16 19 18 19 20 21 20 24 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013240852 -1010.463162907113 -15.50262 14.53672 -0.96591 14.66865 -13.66506 1.00359 9.05189 -6.72443 2.32746 2.71242 6.89442 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:1.3511,-1.3147,-.8516;1.0056,-1.0787,.4973;2.6396,-.813,-1.0599;1.2468,-2.6485,-1.1441;.4195,-.5642,-1.7602;.2269,.457,-1.5813;-.4473,-1.05,-1.9698;1.6174,3.4228,1.074;3.2524,.4041,.1641;-.1406,2.0626,1.9583;-1.7897,-1.7933,-2.131;-2.3709,-1.5369,-1.3815;-.1104,1.8105,-1.3207;.4374,2.1505,-.5925;-1.6037,-2.7303,-2.0325;-1.0437,1.8906,-1;3.3497,.9281,.9764;3.2893,.2718,1.6752;1.2738,2.5272,1.0463;2.0653,1.9206,1.0508;-.994,1.7831,2.353;-1.0615,2.2151,3.2059;-1.4276,-.9612,1.9828;-.5953,-1.2382,1.5782;-1.2769,-.0317,2.2325;-3.1421,-.8881,.0294;-2.5248,-.9742,.8127;-3.9988,-1.2198,.3047;-2.5342,1.9135,-.1681;-2.2617,2.0289,.7516;-2.9089,1.0193,-.2048; 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 1091.6749255781 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 1.903e-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 0.017 sec Total time needed 0.043 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:1.3511,-1.3147,-.8516;1.0056,-1.0787,.4973;2.6396,-.813,-1.0599;1.2468,-2.6485,-1.1441;.4195,-.5642,-1.7602;.2269,.457,-1.5813;-.4473,-1.05,-1.9698;1.6174,3.4228,1.074;3.2524,.4041,.1641;-.1406,2.0626,1.9583;-1.7897,-1.7933,-2.131;-2.3709,-1.5369,-1.3815;-.1104,1.8105,-1.3207;.4374,2.1505,-.5925;-1.6037,-2.7303,-2.0325;-1.0437,1.8906,-1;3.3497,.9281,.9764;3.2893,.2718,1.6752;1.2738,2.5272,1.0463;2.0653,1.9206,1.0508;-.994,1.7831,2.353;-1.0615,2.2151,3.2059;-1.4276,-.9612,1.9828;-.5953,-1.2382,1.5782;-1.2769,-.0317,2.2325;-3.1421,-.8881,.0294;-2.5248,-.9742,.8127;-3.9988,-1.2198,.3047;-2.5342,1.9135,-.1681;-2.2617,2.0289,.7516;-2.9089,1.0193,-.2048; 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 1091.6749255781 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 1.903e-02 Time for diagonalization 0.030 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 0.047 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 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