Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8555,-.0479,-.1342;-1.308,-.5038,-1.357;-1.4037,1.279,.0665;-3.251,-.057,-.213;-1.4072,-.9024,.963;-2.1648,-1.3432,1.3468;1.2851,.6239,1.9906;.5349,1.7658,.2296;1.3701,-1.6128,1.5864;1.6777,-.6594,-1.2946;.756,-.6045,-1.577;3.5256,1.7682,-2.0832;3.035,2.1641,-1.3575;1.6563,-1.3275,-.5757;3.166,.8765,-2.1114;1.4778,1.5957,.3535;1.6268,.8061,-.2029;.9686,-.04,2.6284;.0468,-.1594,2.3628;1.1871,-2.2644,.8846;.2367,-2.125,.7558; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.0695256206 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.238e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.018 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8555,-.0479,-.1342;-1.308,-.5038,-1.357;-1.4037,1.279,.0665;-3.251,-.057,-.213;-1.4072,-.9024,.963;-2.1648,-1.3432,1.3468;1.2851,.6239,1.9906;.5349,1.7658,.2296;1.3701,-1.6128,1.5864;1.6777,-.6594,-1.2946;.756,-.6045,-1.577;3.5256,1.7682,-2.0832;3.035,2.1641,-1.3575;1.6563,-1.3275,-.5757;3.166,.8765,-2.1114;1.4778,1.5957,.3535;1.6268,.8061,-.2029;.9686,-.04,2.6284;.0468,-.1594,2.3628;1.1871,-2.2644,.8846;.2367,-2.125,.7558; -781.17602668 651.06952562 -1432.24555230 -2394.81237313 962.56682083 -1557.74004537 776.56401869 2.00593899 45.999964354075 45.999964354075 91.999928708150 -49.179344265631 -4.176983560430 -53.356327826062 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 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8.3165 8.4036 8.9999 9.8165 10.3555 10.5100 11.0540 11.4566 11.6997 12.1948 12.4068 12.5517 14.2979 16.4061 16.7072 17.9268 18.9011 25.6269 26.8293 27.1278 27.2988 27.4887 28.4581 28.9643 29.3482 29.8125 30.1436 30.4481 30.5493 30.7337 31.0285 31.6012 31.6703 32.2060 32.4506 33.5725 33.8349 34.1111 34.3538 34.5283 35.2290 35.5096 35.7618 36.4912 36.6527 36.9331 36.9928 37.7210 38.2134 38.5041 38.9783 39.1460 39.4215 39.8080 40.4768 40.7433 41.0667 41.3586 41.7457 42.8884 43.8820 45.2878 46.6594 48.8540 49.7619 49.7684 50.4884 50.8965 51.4146 51.5248 51.9050 52.2233 52.3519 52.4114 52.5312 52.6105 52.7185 52.7972 52.8037 52.9306 53.1633 53.5055 53.6768 54.2456 54.7806 55.1523 55.7828 55.9459 56.5184 56.6941 57.4587 58.0386 58.7292 61.0452 66.2222 68.5929 69.2061 69.7021 70.3910 70.8946 71.6802 72.9473 73.6138 75.2172 76.2547 76.6383 77.2196 77.3248 77.7471 78.0188 87.3699 91.2729 92.4843 92.9705 274.4958 691.4267 693.0364 695.7524 696.0007 697.8898 698.8881 893.8018 894.6162 902.1726 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.700952 -0.416538 -0.415919 -0.409044 -0.749971 0.418413 0.432545 0.442743 0.429834 -0.900031 0.444531 -0.876212 0.413737 0.446731 0.421678 -0.900170 0.430785 -0.892022 0.430508 -0.889420 0.436871 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2990 9.4165 9.4159 9.4090 8.7500 0.5816 0.5675 0.5573 0.5702 8.9000 0.5555 8.8762 0.5863 0.5533 0.5783 8.9002 0.5692 8.8920 0.5695 8.8894 0.5631 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7010 -0.4165 -0.4159 -0.4090 -0.7500 0.4184 0.4325 0.4427 0.4298 -0.9000 0.4445 -0.8762 0.4137 0.4467 0.4217 -0.9002 0.4308 -0.8920 0.4305 -0.8894 0.4369 3.6633 0.9863 0.9885 0.9901 1.8672 0.8030 0.8356 0.8154 0.8387 1.6567 0.8113 1.5865 0.8286 0.8281 0.8231 1.6438 0.8435 1.6377 0.8227 1.6537 0.8202 3.6633 0.9863 0.9885 0.9901 1.8672 0.8030 0.8356 0.8154 0.8387 1.6567 0.8113 1.5865 0.8286 0.8281 0.8231 1.6438 0.8435 1.6377 0.8227 1.6537 0.8202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8818 0.8763 0.9493 0.8929 0.7908 0.1237 0.7142 0.7396 0.1297 0.7128 0.7404 0.6724 0.1477 0.7877 0.7809 0.1567 0.6841 0.7522 0.7378 0 1 0 2 0 3 0 4 4 5 6 15 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 13 19 15 16 17 18 19 20 -0.008140907 -781.109335817661 17.98357 -18.98281 -0.99923 -1.67777 1.03251 -0.64527 3.98196 -3.37729 0.60467 1.33434 3.39162 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.855,-.0495,-.1397;-1.3086,-.5086,-1.3614;-1.402,1.2768,.0574;-3.25,-.0583,-.2164;-1.4045,-.9012,.9589;-2.1619,-1.3397,1.3464;1.2881,.627,1.9899;.5367,1.7653,.2361;1.3713,-1.6177,1.5882;1.6722,-.6589,-1.2945;.7498,-.6016,-1.5743;3.5116,1.7732,-2.09;3.0394,2.1606,-1.3478;1.6515,-1.3276,-.5758;3.1682,.8749,-2.1058;1.4812,1.5985,.3515;1.6253,.8023,-.197;.9747,-.0371,2.629;.0525,-.1581,2.3662;1.1854,-2.2632,.8819;.2343,-2.1251,.7586; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.2170771229 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.232e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.855,-.0495,-.1397;-1.3086,-.5086,-1.3614;-1.402,1.2768,.0574;-3.25,-.0583,-.2164;-1.4045,-.9012,.9589;-2.1619,-1.3397,1.3464;1.2881,.627,1.9899;.5367,1.7653,.2361;1.3713,-1.6177,1.5882;1.6722,-.6589,-1.2945;.7498,-.6016,-1.5743;3.5116,1.7732,-2.09;3.0394,2.1606,-1.3478;1.6515,-1.3276,-.5758;3.1682,.8749,-2.1058;1.4812,1.5985,.3515;1.6253,.8023,-.197;.9747,-.0371,2.629;.0525,-.1581,2.3662;1.1854,-2.2632,.8819;.2343,-2.1251,.7586; -781.17606994 651.21707712 -1432.39314706 -2395.10913179 962.71598473 -1557.74340307 776.56733314 2.00593475 45.999965953435 45.999965953435 91.999931906870 -49.179733631113 -4.177062678122 -53.356796309235 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 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7.3745 8.3220 8.4030 9.0079 9.8170 10.3593 10.5163 11.0477 11.4489 11.7015 12.1937 12.4151 12.5559 14.3089 16.4063 16.7134 17.9371 18.9145 25.6331 26.8370 27.1221 27.3135 27.4800 28.4497 28.9604 29.3598 29.8162 30.1438 30.4491 30.5345 30.7521 31.0306 31.5951 31.6756 32.2011 32.4542 33.5715 33.8224 34.1070 34.3771 34.5527 35.2266 35.5172 35.7652 36.4921 36.6650 36.9255 36.9970 37.7246 38.2247 38.4934 38.9789 39.1446 39.4015 39.8165 40.4819 40.7478 41.0657 41.3660 41.7494 42.8666 43.8789 45.3061 46.6924 48.8669 49.7689 49.7769 50.5024 50.9078 51.4069 51.5245 51.9065 52.2339 52.3455 52.4092 52.5254 52.6047 52.7188 52.8037 52.8142 52.9483 53.1898 53.5011 53.6943 54.2446 54.7764 55.1607 55.7933 55.9754 56.5332 56.6961 57.4571 58.0110 58.7299 61.0583 66.2226 68.6179 69.1883 69.7244 70.4051 70.8890 71.7144 72.9274 73.6268 75.2180 76.2445 76.6594 77.2242 77.3275 77.7661 78.0310 87.3826 91.3073 92.4939 92.9972 274.5242 691.4326 693.0598 695.7384 695.9964 697.8861 698.9121 893.8190 894.6293 902.1926 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.700294 -0.416233 -0.415355 -0.408646 -0.749903 0.418133 0.432111 0.442857 0.429806 -0.900491 0.445031 -0.876744 0.414142 0.446708 0.421569 -0.900106 0.430791 -0.891687 0.429915 -0.889488 0.437295 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2997 9.4162 9.4154 9.4086 8.7499 0.5819 0.5679 0.5571 0.5702 8.9005 0.5550 8.8767 0.5859 0.5533 0.5784 8.9001 0.5692 8.8917 0.5701 8.8895 0.5627 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7003 -0.4162 -0.4154 -0.4086 -0.7499 0.4181 0.4321 0.4429 0.4298 -0.9005 0.4450 -0.8767 0.4141 0.4467 0.4216 -0.9001 0.4308 -0.8917 0.4299 -0.8895 0.4373 3.6642 0.9868 0.9891 0.9907 1.8672 0.8032 0.8361 0.8153 0.8385 1.6565 0.8111 1.5860 0.8285 0.8280 0.8232 1.6443 0.8435 1.6373 0.8231 1.6537 0.8201 3.6642 0.9868 0.9891 0.9907 1.8672 0.8032 0.8361 0.8153 0.8385 1.6565 0.8111 1.5860 0.8285 0.8280 0.8232 1.6443 0.8435 1.6373 0.8231 1.6537 0.8201 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8815 0.8773 0.9499 0.8926 0.7910 0.1243 0.7142 0.7396 0.1285 0.7137 0.7395 0.6725 0.1482 0.7872 0.7811 0.1565 0.6838 0.7530 0.7370 0 1 0 2 0 3 0 4 4 5 6 15 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 13 19 15 16 17 18 19 20 -0.008143606 -781.109331517397 17.99049 -18.97765 -0.98716 -1.67358 1.01035 -0.66323 4.05916 -3.40948 0.64968 1.35515 3.44452 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8535,-.0513,-.1452;-1.3086,-.5144,-1.3657;-1.3994,1.2744,.0477;-3.2482,-.0598,-.2199;-1.4016,-.9001,.9555;-2.1591,-1.3356,1.3465;1.2945,.6266,1.9927;.5407,1.7692,.2371;1.3747,-1.6201,1.5864;1.6679,-.6603,-1.2903;.7463,-.5983,-1.5723;3.5115,1.7727,-2.0829;3.0331,2.1614,-1.3462;1.6432,-1.3318,-.574;3.1592,.8788,-2.1101;1.4832,1.5955,.3576;1.6259,.8043,-.1985;.9788,-.0355,2.6327;.0573,-.1559,2.368;1.1822,-2.2662,.8832;.2323,-2.1215,.7591; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.3501208925 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.228e-02 Time for diagonalization 0.018 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 0.032 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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6.2437 7.3739 8.3275 8.4062 9.0036 9.8224 10.3671 10.5166 11.0466 11.4610 11.7112 12.2030 12.4132 12.5534 14.3155 16.4033 16.7223 17.9439 18.9244 25.6346 26.8330 27.1217 27.3188 27.4878 28.4589 28.9659 29.3592 29.8132 30.1473 30.4404 30.5424 30.7475 31.0389 31.5862 31.6733 32.2132 32.4469 33.5690 33.8187 34.1046 34.3855 34.5683 35.2195 35.5143 35.7610 36.4924 36.6587 36.9245 37.0002 37.7243 38.2283 38.4915 38.9778 39.1450 39.4059 39.8406 40.4880 40.7577 41.0677 41.3671 41.7521 42.8869 43.8898 45.3110 46.6687 48.8788 49.7737 49.7839 50.4986 50.8993 51.4154 51.5231 51.9143 52.2361 52.3450 52.4184 52.5329 52.6110 52.7227 52.7966 52.8122 52.9622 53.1717 53.5026 53.6847 54.2401 54.7931 55.1644 55.8001 55.9594 56.5541 56.6942 57.4623 58.0061 58.7360 61.0712 66.2169 68.6397 69.2053 69.7275 70.4257 70.9002 71.7182 72.9617 73.6371 75.2238 76.2550 76.6666 77.2263 77.3466 77.8188 78.0145 87.3910 91.3282 92.5052 93.0097 274.5432 691.4397 693.0500 695.7484 696.0136 697.8895 698.9224 893.8309 894.6436 902.2114 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.699675 -0.416172 -0.414938 -0.408258 -0.750026 0.418090 0.432597 0.442574 0.429573 -0.901049 0.445068 -0.876727 0.414145 0.446730 0.421632 -0.899936 0.431136 -0.891918 0.429336 -0.889240 0.437710 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3003 9.4162 9.4149 9.4083 8.7500 0.5819 0.5674 0.5574 0.5704 8.9010 0.5549 8.8767 0.5859 0.5533 0.5784 8.8999 0.5689 8.8919 0.5707 8.8892 0.5623 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6997 -0.4162 -0.4149 -0.4083 -0.7500 0.4181 0.4326 0.4426 0.4296 -0.9010 0.4451 -0.8767 0.4141 0.4467 0.4216 -0.8999 0.4311 -0.8919 0.4293 -0.8892 0.4377 3.6650 0.9869 0.9895 0.9912 1.8671 0.8032 0.8356 0.8153 0.8386 1.6558 0.8112 1.5860 0.8286 0.8281 0.8230 1.6446 0.8433 1.6366 0.8235 1.6542 0.8200 3.6650 0.9869 0.9895 0.9912 1.8671 0.8032 0.8356 0.8153 0.8386 1.6558 0.8112 1.5860 0.8286 0.8281 0.8230 1.6446 0.8433 1.6366 0.8235 1.6542 0.8200 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8810 0.8785 0.9504 0.8921 0.7910 0.1242 0.7139 0.7404 0.1276 0.7146 0.7390 0.6718 0.1486 0.7869 0.7812 0.1573 0.6831 0.7539 0.7359 0 1 0 2 0 3 0 4 4 5 6 15 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 13 19 15 16 17 18 19 20 -0.008145813 -781.109352633381 17.97397 -18.96809 -0.99412 -1.63698 0.99553 -0.64144 4.08721 -3.45792 0.62929 1.34005 3.40614 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8509,-.0521,-.1488;-1.3059,-.5186,-1.3683;-1.3981,1.2745,.0406;-3.2455,-.0619,-.2244;-1.3998,-.899,.9543;-2.1576,-1.3326,1.3461;1.3008,.6256,1.9938;.5445,1.7714,.2363;1.3764,-1.6237,1.5844;1.6631,-.6585,-1.2888;.7414,-.6032,-1.5716;3.5089,1.7738,-2.0787;3.0273,2.1622,-1.3435;1.6422,-1.3281,-.5706;3.1516,.8818,-2.1124;1.4859,1.5941,.3601;1.6264,.8008,-.1938;.9828,-.0344,2.6351;.0616,-.1535,2.3688;1.1772,-2.2691,.8826;.2277,-2.1173,.7606; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.4743763367 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.229e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.033 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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894.6415 902.2043 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.700148 -0.416182 -0.414868 -0.408266 -0.750309 0.418298 0.432583 0.442445 0.429114 -0.901267 0.445476 -0.876853 0.414132 0.446430 0.421489 -0.899674 0.431394 -0.892030 0.429041 -0.889204 0.438103 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2999 9.4162 9.4149 9.4083 8.7503 0.5817 0.5674 0.5576 0.5709 8.9013 0.5545 8.8769 0.5859 0.5536 0.5785 8.8997 0.5686 8.8920 0.5710 8.8892 0.5619 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7001 -0.4162 -0.4149 -0.4083 -0.7503 0.4183 0.4326 0.4424 0.4291 -0.9013 0.4455 -0.8769 0.4141 0.4464 0.4215 -0.8997 0.4314 -0.8920 0.4290 -0.8892 0.4381 3.6644 0.9871 0.9896 0.9911 1.8671 0.8031 0.8356 0.8152 0.8388 1.6557 0.8111 1.5859 0.8288 0.8284 0.8231 1.6453 0.8431 1.6360 0.8236 1.6543 0.8200 3.6644 0.9871 0.9896 0.9911 1.8671 0.8031 0.8356 0.8152 0.8388 1.6557 0.8111 1.5859 0.8288 0.8284 0.8231 1.6453 0.8431 1.6360 0.8236 1.6543 0.8200 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8802 0.8792 0.9503 0.8914 0.7908 0.1242 0.7139 0.7410 0.1267 0.7157 0.7381 0.6720 0.1489 0.7866 0.7813 0.1574 0.6825 0.7544 0.7348 0 1 0 2 0 3 0 4 4 5 6 15 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 13 19 15 16 17 18 19 20 -0.008150808 -781.109358606469 17.95693 -18.95343 -0.99650 -1.62057 0.98485 -0.63572 4.11790 -3.49324 0.62466 1.33691 3.39817 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8487,-.0528,-.1517;-1.3028,-.5212,-1.3702;-1.3972,1.2747,.0359;-3.2434,-.064,-.2285;-1.3981,-.8981,.9532;-2.1562,-1.3307,1.3452;1.3031,.6285,1.9956;.5476,1.7725,.2376;1.3752,-1.6291,1.5875;1.6609,-.6579,-1.2865;.7395,-.6026,-1.571;3.5024,1.7769,-2.0793;3.0244,2.1618,-1.3394;1.6389,-1.3321,-.5727;3.1479,.8835,-2.1119;1.4886,1.5925,.3613;1.6269,.8006,-.1956;.9874,-.0337,2.6358;.0656,-.1521,2.3716;1.1737,-2.2702,.8827;.2242,-2.1144,.7622; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.5900593774 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.231e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.021 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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894.6397 902.1991 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.700638 -0.416299 -0.414866 -0.408389 -0.750414 0.418336 0.432838 0.442238 0.429136 -0.901518 0.445696 -0.876879 0.414124 0.446636 0.421357 -0.899781 0.431897 -0.892080 0.428611 -0.889524 0.438240 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2994 9.4163 9.4149 9.4084 8.7504 0.5817 0.5672 0.5578 0.5709 8.9015 0.5543 8.8769 0.5859 0.5534 0.5786 8.8998 0.5681 8.8921 0.5714 8.8895 0.5618 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7006 -0.4163 -0.4149 -0.4084 -0.7504 0.4183 0.4328 0.4422 0.4291 -0.9015 0.4457 -0.8769 0.4141 0.4466 0.4214 -0.8998 0.4319 -0.8921 0.4286 -0.8895 0.4382 3.6637 0.9871 0.9896 0.9909 1.8670 0.8030 0.8354 0.8152 0.8386 1.6558 0.8111 1.5859 0.8290 0.8281 0.8232 1.6455 0.8427 1.6356 0.8238 1.6539 0.8200 3.6637 0.9871 0.9896 0.9909 1.8670 0.8030 0.8354 0.8152 0.8386 1.6558 0.8111 1.5859 0.8290 0.8281 0.8232 1.6455 0.8427 1.6356 0.8238 1.6539 0.8200 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8795 0.8797 0.9502 0.8911 0.7908 0.1242 0.7137 0.7414 0.1259 0.7164 0.7375 0.6721 0.1493 0.7862 0.7815 0.1571 0.6817 0.7552 0.7340 0 1 0 2 0 3 0 4 4 5 6 15 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 13 19 15 16 17 18 19 20 -0.008152425 -781.109364232901 17.94164 -18.93709 -0.99545 -1.61140 0.97609 -0.63531 4.14790 -3.51796 0.62994 1.33842 3.40200 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8483,-.0529,-.1527;-1.3005,-.5209,-1.3707;-1.3974,1.2745,.0357;-3.2431,-.0647,-.2309;-1.3978,-.8976,.9524;-2.1561,-1.3304,1.3442;1.3056,.6261,1.9932;.5489,1.7714,.2391;1.3745,-1.6293,1.5878;1.6622,-.6604,-1.2863;.7403,-.599,-1.5683;3.4989,1.7795,-2.0798;3.0223,2.1616,-1.3376;1.6374,-1.3345,-.5728;3.1466,.8853,-2.1119;1.4905,1.5923,.3584;1.6259,.7978,-.196;.9887,-.0315,2.6376;.0674,-.1517,2.3726;1.1714,-2.2719,.885;.2228,-2.1118,.7627; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.5655265941 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.230e-02 Time for diagonalization 0.008 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 0.021 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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894.6353 902.1978 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.700721 -0.416320 -0.414782 -0.408409 -0.750367 0.418460 0.432562 0.442265 0.428763 -0.901342 0.445798 -0.876968 0.414277 0.446415 0.421193 -0.899560 0.431664 -0.891778 0.428489 -0.889427 0.438346 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2993 9.4163 9.4148 9.4084 8.7504 0.5815 0.5674 0.5577 0.5712 8.9013 0.5542 8.8770 0.5857 0.5536 0.5788 8.8996 0.5683 8.8918 0.5715 8.8894 0.5617 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7007 -0.4163 -0.4148 -0.4084 -0.7504 0.4185 0.4326 0.4423 0.4288 -0.9013 0.4458 -0.8770 0.4143 0.4464 0.4212 -0.8996 0.4317 -0.8918 0.4285 -0.8894 0.4383 3.6636 0.9872 0.9897 0.9910 1.8672 0.8029 0.8357 0.8152 0.8389 1.6560 0.8110 1.5858 0.8290 0.8284 0.8232 1.6458 0.8429 1.6357 0.8239 1.6539 0.8200 3.6636 0.9872 0.9897 0.9910 1.8672 0.8029 0.8357 0.8152 0.8389 1.6560 0.8110 1.5858 0.8290 0.8284 0.8232 1.6458 0.8429 1.6357 0.8239 1.6539 0.8200 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8792 0.8799 0.9502 0.8912 0.7907 0.1243 0.7138 0.7414 0.1256 0.7169 0.7371 0.6725 0.1498 0.7859 0.7818 0.1569 0.6815 0.7554 0.7336 0 1 0 2 0 3 0 4 4 5 6 15 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 13 19 15 16 17 18 19 20 -0.008154448 -781.109368399419 17.93639 -18.93443 -0.99804 -1.61118 0.97496 -0.63622 4.15753 -3.52510 0.63243 1.34195 3.41096 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8483,-.0529,-.1527;-1.3005,-.5209,-1.3707;-1.3974,1.2745,.0357;-3.2431,-.0647,-.2309;-1.3978,-.8976,.9524;-2.1561,-1.3304,1.3442;1.3056,.6261,1.9932;.5489,1.7714,.2391;1.3745,-1.6293,1.5878;1.6622,-.6604,-1.2863;.7403,-.599,-1.5683;3.4989,1.7795,-2.0798;3.0223,2.1616,-1.3376;1.6374,-1.3345,-.5728;3.1466,.8853,-2.1119;1.4905,1.5923,.3584;1.6259,.7978,-.196;.9887,-.0315,2.6376;.0674,-.1517,2.3726;1.1714,-2.2719,.885;.2228,-2.1118,.7627; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.5655265941 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.230e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.026 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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