Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.4173,-.7371,.6105;1.8307,.1883,1.6136;1.3341,-2.0055,1.1766;.1684,-.3304,.1398;2.3285,-.6917,-.5328;3.1786,-1.0899,-.3287;-1.4921,1.7593,1.3547;1.3274,-1.3247,-3.536;-1.9845,1.9949,.5502;-1.0975,2.123,-.6802;-.6164,.8679,2.8021;-.5336,1.1918,3.7001;-2.5009,1.1929,.3439;.2836,.6912,2.4838;.8054,-1.5644,-2.7686;1.3664,-1.3814,-1.9942;1.9768,1.9427,-1.2116;2.2282,2.3779,-.3937;2.2108,1.0022,-1.0661;-2.945,-.5429,-.1758;-3.8641,-.8163,-.2031;-2.5258,-1.0536,.5609;-1.3871,-.053,-2.5047;-1.9395,-.4125,-1.7852;-.6202,-.6692,-2.6167;-.6066,2.0801,-1.5819;.3881,2.041,-1.426;-.9255,1.1536,-2.0387;-1.8298,-1.716,1.9637;-1.0341,-2.1823,1.689;-1.4932,-.9228,2.4059; 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 1123.8653961232 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 1.939e-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 0.052 sec Total time needed 0.067 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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-11.5545 -11.1657 -11.0097 -10.8550 -10.5855 -10.5177 -10.3442 -10.2417 -10.1618 -10.1544 -10.1069 2.3865 3.1076 3.4025 3.8006 4.1742 4.6413 5.2661 6.0001 6.4423 6.8554 7.1972 7.3028 7.8590 8.0369 8.4674 8.8932 9.0430 9.4917 9.8526 10.0105 10.3403 11.1836 13.2206 13.4334 13.7568 15.6459 20.4617 21.1073 22.4514 23.0087 23.1185 23.3670 23.5069 23.9495 24.0324 24.5635 24.7252 24.9116 25.1215 25.5733 25.7407 26.3602 26.4641 26.5019 26.7449 27.0270 27.5400 27.6839 27.9939 28.1976 28.5805 28.7830 29.4076 29.6885 30.0406 30.2873 30.8337 31.1574 31.5002 31.5561 32.0784 32.1878 32.2574 32.6902 32.7985 32.9708 33.3157 33.8010 34.1714 34.4051 34.6807 35.4563 35.6696 35.8776 36.0016 36.4636 36.8238 37.4913 37.6398 37.8635 38.0102 38.3684 38.6482 38.8554 39.6742 40.5696 41.4570 41.8428 45.7880 46.1512 46.6945 46.8539 46.9922 47.1788 47.4425 47.6965 47.7368 47.8212 47.9093 48.0591 48.1199 48.1895 48.2294 48.2659 48.3616 48.4640 48.5616 48.6836 48.6898 48.9117 49.2656 49.5109 49.6431 49.7644 50.1481 50.4281 50.8188 50.9001 51.2632 52.1535 52.5295 53.1649 53.5769 53.9688 54.0810 54.2335 54.6112 55.3947 56.4053 57.6847 63.0489 66.2841 66.3978 66.9182 67.3931 67.9370 68.4918 68.7235 69.1761 69.5294 70.2588 71.5934 72.7458 73.0425 73.2199 73.7071 73.9561 74.0959 74.5683 74.8092 75.3710 77.0136 79.9600 83.8249 88.5045 89.2509 89.7508 270.9713 687.0735 690.3221 690.6772 691.4522 693.4169 694.8153 695.1255 695.8648 698.7333 890.6172 891.6581 900.5586 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 O H O H H H O H O H H O H H O H H O H H O H H 0.706644 -0.421951 -0.382463 -0.417266 -0.765691 0.441525 0.455532 0.423699 -0.889590 0.490978 -0.867671 0.435721 0.452114 0.480922 -0.861555 0.473128 -0.859441 0.434817 0.477514 -0.879536 0.432246 0.469489 -0.903608 0.464821 0.474354 -0.896613 0.489854 0.496633 -0.858667 0.456320 0.447739 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 O H O H H H O H O H H O H H O H H O H H O H H 4.2934 9.4220 9.3825 9.4173 8.7657 0.5585 0.5445 0.5763 8.8896 0.5090 8.8677 0.5643 0.5479 0.5191 8.8616 0.5269 8.8594 0.5652 0.5225 8.8795 0.5678 0.5305 8.9036 0.5352 0.5256 8.8966 0.5101 0.5034 8.8587 0.5437 0.5523 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7066 -0.4220 -0.3825 -0.4173 -0.7657 0.4415 0.4555 0.4237 -0.8896 0.4910 -0.8677 0.4357 0.4521 0.4809 -0.8616 0.4731 -0.8594 0.4348 0.4775 -0.8795 0.4322 0.4695 -0.9036 0.4648 0.4744 -0.8966 0.4899 0.4966 -0.8587 0.4563 0.4477 3.6568 0.9880 1.0347 0.9796 1.8748 0.7862 0.8104 0.8015 1.6786 0.7874 1.6904 0.7928 0.8153 0.7804 1.6743 0.7906 1.7035 0.7937 0.7937 1.6859 0.7947 0.8067 1.6736 0.8020 0.8026 1.6819 0.7918 0.7723 1.6999 0.7874 0.8117 3.6568 0.9880 1.0347 0.9796 1.8748 0.7862 0.8104 0.8015 1.6786 0.7874 1.6904 0.7928 0.8153 0.7804 1.6743 0.7906 1.7035 0.7937 0.7937 1.6859 0.7947 0.8067 1.6736 0.8020 0.8026 1.6819 0.7918 0.7723 1.6999 0.7874 0.8117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8428 0.9758 0.8960 0.8178 0.1021 0.7746 0.1075 0.1316 0.7048 0.1031 0.8007 0.2328 0.6926 0.5511 0.7904 0.6718 0.1212 0.6759 0.1629 0.7901 0.6553 0.2002 0.7926 0.6290 0.1070 0.1718 0.6902 0.6350 0.2925 0.5853 0.4771 0.7570 0.7239 0 1 0 2 0 3 0 4 1 13 4 5 4 15 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 24 16 17 16 18 16 26 19 20 19 21 19 23 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013858908 -1010.461897906351 -11.03077 11.47342 0.44265 6.50173 -6.15415 0.34758 -6.73617 7.28312 0.54695 0.78480 1.99480 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.4158,-.7387,.6103;1.8282,.1878,1.6129;1.3357,-2.006,1.1783;.1672,-.3339,.1398;2.3276,-.6936,-.5331;3.1789,-1.0882,-.3291;-1.4907,1.7554,1.354;1.3251,-1.3248,-3.5364;-1.9843,1.9934,.5509;-1.1005,2.1273,-.6823;-.6153,.8634,2.8024;-.5331,1.1902,3.6999;-2.5008,1.1918,.3431;.2856,.6898,2.4845;.8067,-1.5656,-2.7668;1.3701,-1.38,-1.9953;1.9771,1.9445,-1.2138;2.2316,2.3821,-.3978;2.2093,1.004,-1.0646;-2.9442,-.5449,-.1772;-3.8637,-.8163,-.2036;-2.5253,-1.0533,.5619;-1.3865,-.053,-2.5053;-1.9412,-.411,-1.7871;-.6204,-.6705,-2.6131;-.6051,2.0802,-1.5815;.3888,2.0401,-1.4225;-.9256,1.1547,-2.0388;-1.8319,-1.7129,1.9635;-1.0349,-2.1788,1.6909;-1.4956,-.92,2.4069; 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 1123.9246611752 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 1.942e-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 0.011 sec Total time needed 0.026 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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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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.4126,-.7422,.6097;1.8221,.1869,1.612;1.3392,-2.0078,1.1806;.1654,-.3416,.1388;2.3259,-.6955,-.5339;3.1801,-1.0821,-.3305;-1.4924,1.75,1.3545;1.3211,-1.3255,-3.5349;-1.986,1.9913,.5525;-1.0955,2.1221,-.6778;-.6128,.8556,2.8021;-.5308,1.1844,3.6998;-2.5013,1.1895,.3414;.2893,.6798,2.4869;.8088,-1.5682,-2.7616;1.3765,-1.3785,-1.9945;1.9762,1.9487,-1.2183;2.2392,2.3907,-.4066;2.2048,1.0081,-1.0637;-2.9434,-.548,-.1794;-3.863,-.8179,-.2055;-2.5241,-1.053,.5637;-1.3869,-.0526,-2.5065;-1.9415,-.4103,-1.7884;-.6224,-.6717,-2.612;-.6046,2.08,-1.5793;.3909,2.0507,-1.4283;-.9208,1.1541,-2.037;-1.8384,-1.7029,1.964;-1.0401,-2.1701,1.6946;-1.4995,-.911,2.4083; 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 1124.0965564648 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 1.943e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.170 sec Total time needed 0.190 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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0.7930 0.8158 0.7802 1.6736 0.7910 1.7034 0.7936 0.7938 1.6848 0.7949 0.8060 1.6741 0.8020 0.8030 1.6812 0.7913 0.7725 1.7004 0.7870 0.8116 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.8400 0.9773 0.9005 0.8155 0.1041 0.7747 0.1089 0.1314 0.7053 0.1027 0.8013 0.2328 0.6924 0.5511 0.7905 0.6699 0.1218 0.6751 0.1623 0.7903 0.6553 0.2006 0.7927 0.6264 0.1073 0.1735 0.6900 0.6362 0.2924 0.5846 0.4773 0.7571 0.7218 0 1 0 2 0 3 0 4 1 13 4 5 4 15 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 24 16 17 16 18 16 26 19 20 19 21 19 23 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013863028 -1010.461939510430 -10.99641 11.45541 0.45900 6.57339 -6.18176 0.39163 -6.73685 7.29032 0.55347 0.81877 2.08114 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.4128,-.7421,.6096;1.8215,.1866,1.613;1.3393,-2.0085,1.1787;.1656,-.3417,.1382;2.3262,-.6932,-.5337;3.1807,-1.0801,-.3304;-1.4913,1.7491,1.3543;1.3227,-1.3259,-3.5338;-1.9855,1.9904,.5527;-1.0972,2.1235,-.6787;-.6127,.8543,2.8027;-.5297,1.1825,3.7001;-2.5013,1.1889,.342;.289,.6795,2.4856;.8092,-1.5685,-2.7615;1.3757,-1.3795,-1.9928;1.9766,1.9492,-1.2194;2.2403,2.3914,-.4083;2.206,1.0087,-1.0656;-2.9435,-.5475,-.1791;-3.8631,-.8176,-.2069;-2.5256,-1.053,.5643;-1.3866,-.0528,-2.506;-1.9413,-.4109,-1.7878;-.6214,-.6712,-2.6112;-.6044,2.08,-1.5789;.3907,2.0465,-1.4254;-.9233,1.1557,-2.0377;-1.8393,-1.7016,1.9648;-1.0423,-2.17,1.6948;-1.4993,-.9091,2.4074; 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 1124.1263518698 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 1.944e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.031 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 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.4128,-.7421,.6096;1.8215,.1866,1.613;1.3393,-2.0085,1.1787;.1656,-.3417,.1382;2.3262,-.6932,-.5337;3.1807,-1.0801,-.3304;-1.4913,1.7491,1.3543;1.3227,-1.3259,-3.5338;-1.9855,1.9904,.5527;-1.0972,2.1235,-.6787;-.6127,.8543,2.8027;-.5297,1.1825,3.7001;-2.5013,1.1889,.342;.289,.6795,2.4856;.8092,-1.5685,-2.7615;1.3757,-1.3795,-1.9928;1.9766,1.9492,-1.2194;2.2403,2.3914,-.4083;2.206,1.0087,-1.0656;-2.9435,-.5475,-.1791;-3.8631,-.8176,-.2069;-2.5256,-1.053,.5643;-1.3866,-.0528,-2.506;-1.9413,-.4109,-1.7878;-.6214,-.6712,-2.6112;-.6044,2.08,-1.5789;.3907,2.0465,-1.4254;-.9233,1.1557,-2.0377;-1.8393,-1.7016,1.9648;-1.0423,-2.17,1.6948;-1.4993,-.9091,2.4074; -1010.56212044 1124.12635187 -2134.68847231 -3641.73746950 1507.04899719 -2014.95631245 1004.39419201 2.00614094 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-11.5664 -11.1682 -10.9976 -10.8504 -10.6103 -10.4980 -10.3348 -10.2464 -10.1604 -10.1417 -10.1028 2.3909 3.1060 3.4127 3.7935 4.1828 4.6411 5.2582 6.0036 6.4636 6.8672 7.2200 7.3314 7.8670 8.0279 8.4796 8.9138 9.0409 9.5039 9.8583 10.0172 10.3245 11.1723 13.2097 13.4071 13.7804 15.6719 20.4584 21.1076 22.4473 23.0056 23.1028 23.3595 23.4999 23.9658 24.0168 24.5632 24.7262 24.9168 25.1242 25.5464 25.7517 26.3520 26.4531 26.5059 26.7422 27.0309 27.5600 27.7027 28.0204 28.1845 28.6037 28.7995 29.4175 29.6771 30.0424 30.2998 30.8560 31.1684 31.5007 31.5678 32.0422 32.1781 32.2718 32.6987 32.8186 32.9969 33.3311 33.8104 34.1699 34.4451 34.6772 35.4632 35.6795 35.9081 35.9940 36.4609 36.8059 37.4925 37.6408 37.8736 37.9938 38.3561 38.6711 38.8331 39.7040 40.5458 41.4530 41.8428 45.8027 46.1731 46.7248 46.8409 46.9844 47.1782 47.4376 47.6894 47.7431 47.8154 47.9111 48.0552 48.1332 48.1925 48.2312 48.2749 48.3663 48.4748 48.5725 48.6900 48.6959 48.9063 49.2878 49.5129 49.6417 49.7578 50.1411 50.4441 50.8284 50.8888 51.2525 52.1606 52.5318 53.1842 53.5802 53.9911 54.0700 54.2514 54.6332 55.4093 56.4112 57.6479 63.0201 66.3347 66.4240 66.9373 67.4796 67.9270 68.5120 68.7787 69.2131 69.5191 70.3026 71.5692 72.7642 73.0773 73.2318 73.7004 73.9751 74.1456 74.5716 74.9466 75.3232 77.0231 79.9044 83.8152 88.4690 89.2625 89.8352 270.9974 687.0870 690.3346 690.6819 691.5332 693.4516 694.8671 695.1349 695.8485 698.6953 890.6279 891.6750 900.5712 -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 O H O H H H O H O H H O H H O H H O H H O H H 0.706118 -0.422719 -0.381586 -0.414456 -0.766416 0.441352 0.455247 0.423010 -0.889458 0.491194 -0.868034 0.435649 0.451841 0.481351 -0.861684 0.472937 -0.859288 0.434868 0.477431 -0.880459 0.431947 0.470004 -0.903594 0.464889 0.473932 -0.896913 0.490376 0.496724 -0.859173 0.456383 0.448526 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 O H O H H H O H O H H O H H O H H O H H O H H 4.2939 9.4227 9.3816 9.4145 8.7664 0.5586 0.5448 0.5770 8.8895 0.5088 8.8680 0.5644 0.5482 0.5186 8.8617 0.5271 8.8593 0.5651 0.5226 8.8805 0.5681 0.5300 8.9036 0.5351 0.5261 8.8969 0.5096 0.5033 8.8592 0.5436 0.5515 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7061 -0.4227 -0.3816 -0.4145 -0.7664 0.4414 0.4552 0.4230 -0.8895 0.4912 -0.8680 0.4356 0.4518 0.4814 -0.8617 0.4729 -0.8593 0.4349 0.4774 -0.8805 0.4319 0.4700 -0.9036 0.4649 0.4739 -0.8969 0.4904 0.4967 -0.8592 0.4564 0.4485 3.6571 0.9869 1.0355 0.9833 1.8739 0.7863 0.8106 0.8019 1.6787 0.7874 1.6909 0.7929 0.8158 0.7802 1.6736 0.7909 1.7035 0.7936 0.7939 1.6849 0.7949 0.8060 1.6739 0.8021 0.8030 1.6812 0.7913 0.7725 1.7003 0.7870 0.8115 3.6571 0.9869 1.0355 0.9833 1.8739 0.7863 0.8106 0.8019 1.6787 0.7874 1.6909 0.7929 0.8158 0.7802 1.6736 0.7909 1.7035 0.7936 0.7939 1.6849 0.7949 0.8060 1.6739 0.8021 0.8030 1.6812 0.7913 0.7725 1.7003 0.7870 0.8115 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8397 0.9776 0.9002 0.8156 0.1043 0.7747 0.1087 0.1315 0.7054 0.1026 0.8012 0.2328 0.6923 0.5512 0.7904 0.6696 0.1219 0.6751 0.1624 0.7904 0.6554 0.2008 0.7927 0.6263 0.1073 0.1736 0.6900 0.6361 0.2922 0.5843 0.4776 0.7573 0.7214 0 1 0 2 0 3 0 4 1 13 4 5 4 15 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 24 16 17 16 18 16 26 19 20 19 21 19 23 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013864711 -1010.461950428019 -10.99786 11.45643 0.45856 6.57320 -6.18348 0.38972 -6.73575 7.28757 0.55182 0.81649 2.07535 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.4135,-.7412,.6089;1.8204,.1866,1.6143;1.3396,-2.0089,1.1751;.1655,-.3414,.1372;2.3273,-.6887,-.5335;3.182,-1.0763,-.3298;-1.4901,1.7481,1.355;1.3256,-1.3277,-3.5326;-1.9842,1.9885,.553;-1.0991,2.1244,-.6798;-.6118,.8511,2.803;-.528,1.1765,3.7008;-2.5011,1.1874,.3432;.2893,.6786,2.4829;.8099,-1.5688,-2.7615;1.3743,-1.38,-1.9908;1.9768,1.949,-1.2211;2.2414,2.3937,-.4123;2.207,1.0091,-1.0666;-2.9446,-.546,-.1794;-3.8643,-.8164,-.2089;-2.529,-1.0509,.5654;-1.3862,-.0537,-2.5052;-1.9411,-.4115,-1.7866;-.6205,-.6717,-2.6102;-.6047,2.0795,-1.5791;.3903,2.0446,-1.423;-.9226,1.1547,-2.0365;-1.8412,-1.6986,1.9659;-1.047,-2.1711,1.6965;-1.4989,-.9058,2.4063; 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 1124.2235587837 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 1.941e-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 0.009 sec Total time needed 0.024 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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-11.5636 -11.1680 -11.0017 -10.8486 -10.6088 -10.4997 -10.3319 -10.2438 -10.1587 -10.1404 -10.1057 2.3944 3.1082 3.4137 3.7960 4.1806 4.6411 5.2596 6.0072 6.4709 6.8713 7.2349 7.3244 7.8666 8.0380 8.4800 8.9150 9.0431 9.5079 9.8623 10.0125 10.3295 11.1765 13.1978 13.4121 13.7751 15.6626 20.4599 21.1102 22.4472 23.0111 23.1045 23.3625 23.5044 23.9684 24.0192 24.5640 24.7248 24.9071 25.1253 25.5443 25.7504 26.3482 26.4511 26.5038 26.7406 27.0276 27.5596 27.6967 28.0246 28.1852 28.6050 28.8037 29.4239 29.6760 30.0460 30.3013 30.8597 31.1819 31.5110 31.5650 32.0485 32.1779 32.2723 32.7055 32.8179 32.9931 33.3286 33.8098 34.1701 34.4550 34.6730 35.4629 35.6862 35.9115 36.0004 36.4734 36.8029 37.4909 37.6531 37.8604 38.0012 38.3577 38.6760 38.8393 39.6984 40.5268 41.4564 41.8427 45.8000 46.1683 46.7170 46.8428 46.9862 47.1793 47.4400 47.6877 47.7437 47.8192 47.9083 48.0565 48.1346 48.1929 48.2378 48.2763 48.3691 48.4740 48.5750 48.6910 48.6991 48.9037 49.2838 49.5108 49.6356 49.7607 50.1393 50.4422 50.8245 50.8932 51.2539 52.1613 52.5306 53.1845 53.5845 54.0032 54.0715 54.2536 54.6225 55.4154 56.4161 57.6388 63.0259 66.3323 66.4394 66.9517 67.4543 67.9448 68.5237 68.8033 69.2165 69.5341 70.3064 71.5746 72.7968 73.0645 73.2338 73.7097 73.9977 74.1579 74.5805 74.9500 75.3240 77.0200 79.9233 83.8142 88.4575 89.2620 89.8128 270.9838 687.0926 690.3416 690.6906 691.5677 693.4514 694.8735 695.1411 695.8550 698.7075 890.6150 891.6686 900.5587 -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 O H O H H H O H O H H O H H O H H O H H O H H 0.706570 -0.422869 -0.381508 -0.415006 -0.766236 0.441406 0.455250 0.423138 -0.889698 0.491301 -0.868335 0.435759 0.451977 0.481581 -0.861716 0.473021 -0.859423 0.434797 0.477583 -0.880356 0.431949 0.470004 -0.903626 0.464855 0.473941 -0.896838 0.490308 0.496621 -0.859477 0.456211 0.448817 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 O H O H H H O H O H H O H H O H H O H H O H H 4.2934 9.4229 9.3815 9.4150 8.7662 0.5586 0.5448 0.5769 8.8897 0.5087 8.8683 0.5642 0.5480 0.5184 8.8617 0.5270 8.8594 0.5652 0.5224 8.8804 0.5681 0.5300 8.9036 0.5351 0.5261 8.8968 0.5097 0.5034 8.8595 0.5438 0.5512 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7066 -0.4229 -0.3815 -0.4150 -0.7662 0.4414 0.4552 0.4231 -0.8897 0.4913 -0.8683 0.4358 0.4520 0.4816 -0.8617 0.4730 -0.8594 0.4348 0.4776 -0.8804 0.4319 0.4700 -0.9036 0.4649 0.4739 -0.8968 0.4903 0.4966 -0.8595 0.4562 0.4488 3.6565 0.9869 1.0356 0.9826 1.8742 0.7863 0.8106 0.8019 1.6784 0.7873 1.6909 0.7928 0.8157 0.7801 1.6736 0.7907 1.7033 0.7936 0.7938 1.6851 0.7950 0.8060 1.6739 0.8021 0.8030 1.6814 0.7913 0.7727 1.6999 0.7870 0.8115 3.6565 0.9869 1.0356 0.9826 1.8742 0.7863 0.8106 0.8019 1.6784 0.7873 1.6909 0.7928 0.8157 0.7801 1.6736 0.7907 1.7033 0.7936 0.7938 1.6851 0.7950 0.8060 1.6739 0.8021 0.8030 1.6814 0.7913 0.7727 1.6999 0.7870 0.8115 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8391 0.9781 0.8994 0.8159 0.1048 0.7747 0.1083 0.1319 0.7054 0.1025 0.8011 0.2326 0.6919 0.5513 0.7903 0.6689 0.1221 0.6752 0.1623 0.7904 0.6549 0.2010 0.7927 0.6263 0.1073 0.1737 0.6900 0.6361 0.2921 0.5841 0.4778 0.7577 0.7205 0 1 0 2 0 3 0 4 1 13 4 5 4 15 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 24 16 17 16 18 16 26 19 20 19 21 19 23 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013868170 -1010.461953732439 -10.99936 11.45959 0.46023 6.56798 -6.18198 0.38599 -6.72585 7.28045 0.55459 0.81754 2.07803 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.4134,-.741,.6084;1.8187,.1874,1.6143;1.3409,-2.0087,1.1746;.165,-.3426,.1364;2.3278,-.687,-.5333;3.1828,-1.0734,-.3291;-1.4903,1.747,1.3555;1.3258,-1.3291,-3.5326;-1.9842,1.9883,.5537;-1.0976,2.1227,-.6781;-.611,.8488,2.8029;-.527,1.1718,3.7017;-2.5008,1.1874,.3425;.2899,.6745,2.4828;.8111,-1.5697,-2.7606;1.3763,-1.3796,-1.991;1.9764,1.9491,-1.2231;2.243,2.3969,-.4165;2.2068,1.0095,-1.066;-2.9454,-.5453,-.1795;-3.865,-.8158,-.2092;-2.5296,-1.05,.5654;-1.3855,-.0545,-2.5046;-1.9404,-.4122,-1.786;-.6196,-.6722,-2.6093;-.6048,2.0796,-1.5783;.3905,2.044,-1.4241;-.9246,1.1563,-2.0372;-1.8438,-1.6955,1.9672;-1.0512,-2.1707,1.6977;-1.4989,-.9028,2.4061; 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 1124.2763391281 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 1.940e-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 0.009 sec Total time needed 0.024 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.4134,-.741,.6084;1.8187,.1874,1.6143;1.3409,-2.0087,1.1746;.165,-.3426,.1364;2.3278,-.687,-.5333;3.1828,-1.0734,-.3291;-1.4903,1.747,1.3555;1.3258,-1.3291,-3.5326;-1.9842,1.9883,.5537;-1.0976,2.1227,-.6781;-.611,.8488,2.8029;-.527,1.1718,3.7017;-2.5008,1.1874,.3425;.2899,.6745,2.4828;.8111,-1.5697,-2.7606;1.3763,-1.3796,-1.991;1.9764,1.9491,-1.2231;2.243,2.3969,-.4165;2.2068,1.0095,-1.066;-2.9454,-.5453,-.1795;-3.865,-.8158,-.2092;-2.5296,-1.05,.5654;-1.3855,-.0545,-2.5046;-1.9404,-.4122,-1.786;-.6196,-.6722,-2.6093;-.6048,2.0796,-1.5783;.3905,2.044,-1.4241;-.9246,1.1563,-2.0372;-1.8438,-1.6955,1.9672;-1.0512,-2.1707,1.6977;-1.4989,-.9028,2.4061; -1010.56221498 1124.27633913 -2134.83855411 -3642.04123476 1507.20268065 -2014.95667409 1004.39445911 2.00614077 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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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.4134,-.741,.6084;1.8187,.1874,1.6143;1.3409,-2.0087,1.1746;.165,-.3426,.1364;2.3278,-.687,-.5333;3.1828,-1.0734,-.3291;-1.4903,1.747,1.3555;1.3258,-1.3291,-3.5326;-1.9842,1.9883,.5537;-1.0976,2.1227,-.6781;-.611,.8488,2.8029;-.527,1.1718,3.7017;-2.5008,1.1874,.3425;.2899,.6745,2.4828;.8111,-1.5697,-2.7606;1.3763,-1.3796,-1.991;1.9764,1.9491,-1.2231;2.243,2.3969,-.4165;2.2068,1.0095,-1.066;-2.9454,-.5453,-.1795;-3.865,-.8158,-.2092;-2.5296,-1.05,.5654;-1.3855,-.0545,-2.5046;-1.9404,-.4122,-1.786;-.6196,-.6722,-2.6093;-.6048,2.0796,-1.5783;.3905,2.044,-1.4241;-.9246,1.1563,-2.0372;-1.8438,-1.6955,1.9672;-1.0512,-2.1707,1.6977;-1.4989,-.9028,2.4061; 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 1124.2763391281 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 1.940e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.032 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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