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:1.0439,-1.2538,-.9277;.8212,-.9823,.422;1.963,-.315,-1.4424;1.4684,-2.5399,-1.1143;-.2436,-1.07,-1.6972;-.7168,-.1627,-1.5567;-.9106,-1.8198,-1.4702;.2476,4.0369,-.8054;3.4733,2.213,-.4108;2.1783,1.3745,1.8018;-1.7972,-2.9149,-.9403;-2.0843,-2.6425,-.03;-1.4695,1.082,-1.2391;-.8863,1.8454,-1.0812;-1.2205,-3.675,-.8195;-1.9275,.9338,-.3865;2.599,1.9248,-.1416;2.4262,1.0833,-.6086;.2058,3.1852,-.3676;1.1219,2.8389,-.3302;1.664,.9721,2.5136;1.4495,.099,2.1698;-.7058,2.2855,2.2841;-.476,2.8258,1.5152;.1326,1.8216,2.5096;-2.5086,-2.0581,1.4643;-3.4012,-2.2656,1.7468;-2.4364,-1.082,1.4841;-2.4707,.6876,1.3082;-3.3157,1.0992,1.5035;-1.7759,1.2595,1.7658; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1086.1246561856 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 2.014e-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 0.025 sec Total time needed 0.042 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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-11.4917 -11.2819 -11.1400 -11.0468 -10.8406 -10.6081 -10.3014 -10.2681 -10.2088 -10.0533 -9.8605 2.1400 2.8622 3.4836 3.8034 4.2933 4.4983 5.2788 5.8374 6.3586 6.9884 7.2717 7.5050 7.7151 8.0047 8.4090 8.8162 8.9128 9.0892 9.4174 9.9011 10.3194 10.5631 11.5652 12.8880 14.4013 15.2106 21.6212 22.0080 22.0912 22.7298 23.1029 23.3995 23.7334 23.8695 24.1844 24.3745 24.4828 25.1116 25.4045 25.5328 25.6174 25.9781 26.2202 26.4114 26.7276 27.3740 27.4795 28.0634 28.2403 28.6249 28.9112 29.3247 29.7838 30.1294 30.3516 30.4880 30.8097 31.0168 31.2088 31.5195 31.8603 32.0899 32.2546 32.7319 32.7943 32.8553 33.2608 33.4555 33.7207 34.0035 34.1722 34.5257 34.8556 35.3659 35.6249 35.7191 36.2378 36.3725 36.9696 37.1113 37.6300 37.9486 38.1382 38.8404 40.2901 41.2038 41.9976 42.3654 45.5183 46.0429 46.1079 46.8849 47.2690 47.4736 47.6813 47.7441 47.8212 47.8742 47.9067 47.9513 48.0998 48.1841 48.2241 48.2535 48.4193 48.4946 48.5360 48.5567 48.7652 48.8784 48.9584 49.0740 49.1324 49.2294 49.6330 49.8508 50.5615 50.7564 52.0096 52.1654 52.3056 52.8404 53.2185 53.3763 53.7554 54.1966 54.3268 54.8518 55.4117 56.9709 60.3235 65.9139 66.5439 67.5719 68.0153 68.3088 68.6362 68.8189 69.2468 69.3826 69.6652 69.9986 70.4093 73.2332 73.2721 73.9165 74.4690 74.8701 75.1997 75.9470 76.5712 76.7519 79.9017 82.5580 88.2389 89.2624 89.5576 270.5390 687.0249 689.0813 690.9335 691.1967 693.6290 694.1456 695.5972 696.2536 698.3613 890.5412 891.7245 899.5470 -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 0.728581 -0.394581 -0.402903 -0.354297 -0.799527 0.518135 0.516299 0.433519 0.440708 0.437925 -0.871126 0.470984 -0.902648 0.454044 0.442195 0.454830 -0.880350 0.488584 -0.873612 0.465007 -0.859000 0.445716 -0.897364 0.436926 0.459805 -0.863423 0.421541 0.467024 -0.888808 0.428932 0.476882 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 4.2714 9.3946 9.4029 9.3543 8.7995 0.4819 0.4837 0.5665 0.5593 0.5621 8.8711 0.5290 8.9026 0.5460 0.5578 0.5452 8.8804 0.5114 8.8736 0.5350 8.8590 0.5543 8.8974 0.5631 0.5402 8.8634 0.5785 0.5330 8.8888 0.5711 0.5231 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 0.7286 -0.3946 -0.4029 -0.3543 -0.7995 0.5181 0.5163 0.4335 0.4407 0.4379 -0.8711 0.4710 -0.9026 0.4540 0.4422 0.4548 -0.8804 0.4886 -0.8736 0.4650 -0.8590 0.4457 -0.8974 0.4369 0.4598 -0.8634 0.4215 0.4670 -0.8888 0.4289 0.4769 3.6187 1.0143 1.0104 1.0586 1.8411 0.7536 0.7527 0.7944 0.7890 0.8169 1.6919 0.8026 1.6636 0.8140 0.7884 0.8158 1.6846 0.7783 1.6817 0.8037 1.6865 0.8021 1.6597 0.8201 0.8144 1.6727 0.8026 0.8013 1.6816 0.7967 0.7991 3.6187 1.0143 1.0104 1.0586 1.8411 0.7536 0.7527 0.7944 0.7890 0.8169 1.6919 0.8026 1.6636 0.8140 0.7884 0.8158 1.6846 0.7783 1.6817 0.8037 1.6865 0.8021 1.6597 0.8201 0.8144 1.6727 0.8026 0.8013 1.6816 0.7967 0.7991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9259 0.8475 1.0222 0.7378 0.1219 0.5174 0.5293 0.2295 0.2200 0.7920 0.7872 0.7411 0.6316 0.7826 0.1685 0.6958 0.6758 0.1157 0.1366 0.6472 0.1384 0.6609 0.7559 0.1546 0.7357 0.6615 0.2146 0.8016 0.6729 0.1260 0.7940 0.5812 0 1 0 2 0 3 0 4 2 17 4 5 4 6 5 12 6 10 7 18 8 16 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 30 25 26 25 27 27 28 28 29 28 30 -0.012979454 -1010.458991221358 -12.90372 12.17180 -0.73193 14.39231 -12.63121 1.76110 8.85633 -8.77510 0.08124 1.90887 4.85196 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:1.0437,-1.2526,-.9263;.8207,-.9786,.4231;1.9632,-.3144,-1.4424;1.4691,-2.5391,-1.1107;-.2436,-1.0706,-1.6959;-.7162,-.1627,-1.5568;-.9102,-1.8204,-1.4694;.2472,4.0379,-.8075;3.4702,2.215,-.4128;2.1805,1.3714,1.8026;-1.7973,-2.9165,-.9396;-2.0848,-2.644,-.0302;-1.4682,1.0834,-1.2404;-.8855,1.8472,-1.0816;-1.2209,-3.6761,-.8188;-1.9269,.9353,-.3884;2.5972,1.9252,-.1411;2.4258,1.0837,-.6081;.2052,3.1871,-.3679;1.1206,2.8392,-.3303;1.6657,.9688,2.5138;1.4498,.0969,2.1676;-.7045,2.2844,2.2837;-.475,2.8265,1.5161;.1339,1.8207,2.5087;-2.5097,-2.0598,1.4652;-3.4035,-2.2652,1.7429;-2.4358,-1.0842,1.4858;-2.4714,.6878,1.3089;-3.3157,1.1006,1.5038;-1.7756,1.2593,1.7654; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1086.0906159761 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 2.016e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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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:1.0427,-1.2493,-.9214;.8176,-.9688,.4271;1.9625,-.3124,-1.4408;1.4708,-2.5365,-1.0995;-.2436,-1.072,-1.6914;-.7143,-.1625,-1.5568;-.9094,-1.8219,-1.4671;.2453,4.0415,-.8147;3.4602,2.2228,-.4212;2.1888,1.3626,1.8064;-1.7971,-2.9219,-.938;-2.0842,-2.6497,-.0298;-1.4638,1.0879,-1.2453;-.8824,1.8523,-1.0836;-1.2213,-3.6817,-.8179;-1.9252,.9399,-.3954;2.5914,1.9287,-.1405;2.4225,1.0862,-.6063;.2027,3.1926,-.3716;1.117,2.8428,-.3293;1.6729,.959,2.5163;1.4529,.0906,2.1633;-.6986,2.2809,2.2829;-.4689,2.8269,1.5185;.1384,1.8151,2.5066;-2.5153,-2.0652,1.4682;-3.4148,-2.2639,1.73;-2.4361,-1.0909,1.4905;-2.4724,.6898,1.3097;-3.3154,1.1042,1.5055;-1.775,1.2595,1.7649; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1085.9088208030 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 2.016e-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 0.018 sec Total time needed 0.034 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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0.8031 1.6642 0.8140 0.7883 0.8164 1.6850 0.7784 1.6813 0.8038 1.6865 0.8026 1.6593 0.8199 0.8149 1.6738 0.8024 0.8019 1.6807 0.7972 0.7993 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9238 0.8468 1.0216 0.7390 0.1219 0.5171 0.5299 0.2294 0.2193 0.7919 0.7875 0.7423 0.6329 0.7827 0.1678 0.6947 0.6776 0.1168 0.1355 0.6474 0.1391 0.6601 0.7549 0.1543 0.7362 0.6623 0.2132 0.8016 0.6751 0.1245 0.7945 0.5828 0 1 0 2 0 3 0 4 2 17 4 5 4 6 5 12 6 10 7 18 8 16 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 30 25 26 25 27 27 28 28 29 28 30 -0.012971682 -1010.459022697169 -12.90144 12.16456 -0.73688 14.35155 -12.59255 1.75900 8.76844 -8.73476 0.03368 1.90741 4.84825 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:1.0422,-1.2493,-.92;.8166,-.97,.4285;1.9616,-.3118,-1.4384;1.4706,-2.536,-1.0986;-.2437,-1.0718,-1.6908;-.7146,-.1623,-1.5567;-.9092,-1.8219,-1.4669;.2436,4.0415,-.8155;3.459,2.2254,-.4234;2.1909,1.3629,1.8092;-1.7964,-2.9227,-.9379;-2.0842,-2.6512,-.0293;-1.4632,1.0883,-1.2457;-.8814,1.8526,-1.0843;-1.2205,-3.6827,-.8181;-1.9251,.941,-.3959;2.5912,1.9308,-.1405;2.4207,1.0884,-.6063;.2022,3.193,-.3717;1.1167,2.8426,-.334;1.6746,.9577,2.5178;1.4557,.0895,2.1639;-.6968,2.2798,2.2833;-.4681,2.8262,1.5189;.141,1.8156,2.5076;-2.5183,-2.0662,1.4685;-3.4198,-2.263,1.7266;-2.4377,-1.0919,1.49;-2.472,.6896,1.3088;-3.3142,1.105,1.5068;-1.7732,1.2577,1.7635; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1085.8619795983 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 2.015e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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:1.0422,-1.2493,-.92;.8166,-.97,.4285;1.9616,-.3118,-1.4384;1.4706,-2.536,-1.0986;-.2437,-1.0718,-1.6908;-.7146,-.1623,-1.5567;-.9092,-1.8219,-1.4669;.2436,4.0415,-.8155;3.459,2.2254,-.4234;2.1909,1.3629,1.8092;-1.7964,-2.9227,-.9379;-2.0842,-2.6512,-.0293;-1.4632,1.0883,-1.2457;-.8814,1.8526,-1.0843;-1.2205,-3.6827,-.8181;-1.9251,.941,-.3959;2.5912,1.9308,-.1405;2.4207,1.0884,-.6063;.2022,3.193,-.3717;1.1167,2.8426,-.334;1.6746,.9577,2.5178;1.4557,.0895,2.1639;-.6968,2.2798,2.2833;-.4681,2.8262,1.5189;.141,1.8156,2.5076;-2.5183,-2.0662,1.4685;-3.4198,-2.263,1.7266;-2.4377,-1.0919,1.49;-2.472,.6896,1.3088;-3.3142,1.105,1.5068;-1.7732,1.2577,1.7635; -1010.55574683 1085.86197960 -2096.41772643 -3564.92007087 1468.50234443 -2014.99879029 1004.44304346 2.00608566 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-11.4993 -11.2943 -11.1565 -11.0484 -10.8382 -10.5949 -10.3076 -10.2878 -10.2236 -10.0427 -9.8511 2.1421 2.8652 3.4839 3.8040 4.2959 4.5087 5.2695 5.8353 6.3549 6.9803 7.2606 7.4830 7.6992 7.9986 8.4039 8.8041 8.9152 9.0634 9.3975 9.8937 10.2975 10.5398 11.5699 12.8591 14.3764 15.1776 21.6406 22.0164 22.1108 22.7558 23.1197 23.3754 23.7301 23.8873 24.1966 24.3759 24.4958 25.1171 25.3914 25.5277 25.6139 25.9720 26.2185 26.4144 26.7485 27.3957 27.4936 28.0617 28.2511 28.6122 28.9144 29.3191 29.7880 30.1156 30.3489 30.4835 30.7882 31.0277 31.1947 31.5136 31.8555 32.0915 32.2513 32.6874 32.7914 32.8258 33.2539 33.4429 33.7135 33.9901 34.1603 34.5170 34.8556 35.3576 35.6052 35.7134 36.2142 36.3762 36.9497 37.0915 37.6112 37.9326 38.1435 38.8342 40.2892 41.2005 42.0152 42.3631 45.5043 46.0105 46.0831 46.8820 47.2482 47.4587 47.6841 47.7606 47.8180 47.8739 47.9043 47.9519 48.0940 48.1731 48.2350 48.2435 48.4101 48.4872 48.5311 48.5608 48.7807 48.8879 48.9267 49.0515 49.1172 49.2155 49.6018 49.8446 50.5615 50.7556 52.0262 52.1585 52.2870 52.8441 53.2322 53.3816 53.7667 54.2033 54.3477 54.8340 55.3917 56.9556 60.3380 65.9204 66.4980 67.5470 67.9448 68.3094 68.6050 68.8088 69.2110 69.3840 69.6759 69.9782 70.3859 73.2511 73.2948 73.8669 74.4178 74.8211 75.1274 75.9562 76.4960 76.7518 79.8341 82.5511 88.2053 89.2321 89.5146 270.5106 687.0312 689.0397 690.9050 691.2086 693.6476 694.1012 695.5332 696.2140 698.3020 890.5046 891.6998 899.5130 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 0.729570 -0.394972 -0.403270 -0.354615 -0.798685 0.518577 0.516592 0.433507 0.440344 0.437343 -0.871072 0.470598 -0.902287 0.454245 0.442305 0.454243 -0.879834 0.488308 -0.873911 0.464947 -0.858764 0.445780 -0.897157 0.436981 0.459427 -0.862363 0.421557 0.466394 -0.888723 0.428386 0.476549 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 4.2704 9.3950 9.4033 9.3546 8.7987 0.4814 0.4834 0.5665 0.5597 0.5627 8.8711 0.5294 8.9023 0.5458 0.5577 0.5458 8.8798 0.5117 8.8739 0.5351 8.8588 0.5542 8.8972 0.5630 0.5406 8.8624 0.5784 0.5336 8.8887 0.5716 0.5235 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 0.7296 -0.3950 -0.4033 -0.3546 -0.7987 0.5186 0.5166 0.4335 0.4403 0.4373 -0.8711 0.4706 -0.9023 0.4542 0.4423 0.4542 -0.8798 0.4883 -0.8739 0.4649 -0.8588 0.4458 -0.8972 0.4370 0.4594 -0.8624 0.4216 0.4664 -0.8887 0.4284 0.4765 3.6173 1.0141 1.0100 1.0583 1.8422 0.7533 0.7528 0.7944 0.7893 0.8169 1.6919 0.8031 1.6642 0.8141 0.7883 0.8163 1.6850 0.7785 1.6812 0.8039 1.6866 0.8025 1.6593 0.8199 0.8149 1.6740 0.8024 0.8019 1.6808 0.7972 0.7994 3.6173 1.0141 1.0100 1.0583 1.8422 0.7533 0.7528 0.7944 0.7893 0.8169 1.6919 0.8031 1.6642 0.8141 0.7883 0.8163 1.6850 0.7785 1.6812 0.8039 1.6866 0.8025 1.6593 0.8199 0.8149 1.6740 0.8024 0.8019 1.6808 0.7972 0.7994 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9240 0.8470 1.0219 0.7389 0.1219 0.5170 0.5301 0.2295 0.2192 0.7920 0.7875 0.7426 0.6329 0.7826 0.1678 0.6946 0.6775 0.1171 0.1355 0.6474 0.1394 0.6600 0.7548 0.1542 0.7363 0.6623 0.2131 0.8017 0.6752 0.1244 0.7945 0.5831 0 1 0 2 0 3 0 4 2 17 4 5 4 6 5 12 6 10 7 18 8 16 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 30 25 26 25 27 27 28 28 29 28 30 -0.012969289 -1010.459029728574 -12.89619 12.15978 -0.73641 14.35409 -12.59290 1.76119 8.74889 -8.72322 0.02567 1.90912 4.85261 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:1.0414,-1.2498,-.9171;.8144,-.9737,.4314;1.9597,-.3105,-1.4329;1.4703,-2.5352,-1.0977;-.2439,-1.0714,-1.6895;-.7153,-.1621,-1.556;-.9091,-1.8218,-1.4658;.2405,4.0419,-.8177;3.4575,2.2305,-.43;2.1957,1.3653,1.8147;-1.795,-2.9242,-.9378;-2.0852,-2.654,-.0288;-1.4634,1.088,-1.2466;-.8814,1.8525,-1.0864;-1.2182,-3.684,-.8173;-1.9256,.9418,-.3968;2.5906,1.9366,-.1437;2.4177,1.0921,-.6052;.2002,3.1917,-.377;1.1169,2.8471,-.3336;1.6798,.9571,2.5217;1.4621,.0891,2.167;-.692,2.2772,2.2839;-.4635,2.8229,1.519;.1455,1.813,2.5094;-2.5264,-2.0679,1.4673;-3.431,-2.2609,1.7193;-2.4427,-1.0935,1.488;-2.4703,.6891,1.3066;-3.3112,1.1056,1.5087;-1.77,1.2542,1.7621; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1085.7151016554 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 2.013e-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 0.019 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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-11.4994 -11.2929 -11.1525 -11.0473 -10.8339 -10.5984 -10.3044 -10.2828 -10.2169 -10.0468 -9.8571 2.1413 2.8617 3.4850 3.8015 4.2891 4.4989 5.2775 5.8268 6.3559 6.9647 7.2597 7.4827 7.7033 7.9968 8.4016 8.8147 8.9121 9.0600 9.3998 9.8882 10.3013 10.5474 11.5695 12.8719 14.3873 15.1951 21.6465 22.0216 22.1082 22.7646 23.1183 23.3770 23.7248 23.8837 24.1984 24.3691 24.5027 25.1193 25.3901 25.5254 25.6135 25.9731 26.2239 26.4184 26.7488 27.3661 27.4920 28.0484 28.2323 28.6083 28.9241 29.3193 29.7839 30.1284 30.3450 30.4743 30.7805 31.0192 31.1817 31.5149 31.8566 32.0850 32.2536 32.6869 32.7908 32.8279 33.2517 33.4466 33.7166 33.9883 34.1528 34.5193 34.8495 35.3564 35.6061 35.7097 36.2161 36.3738 36.9553 37.0942 37.6059 37.9409 38.1439 38.8332 40.2886 41.2108 42.0155 42.3660 45.5063 46.0208 46.0994 46.8810 47.2531 47.4669 47.6866 47.7547 47.8208 47.8711 47.9100 47.9589 48.0948 48.1796 48.2319 48.2416 48.4146 48.4909 48.5374 48.5607 48.7731 48.8844 48.9362 49.0680 49.1178 49.2172 49.6074 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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 4.2713 9.3947 9.4030 9.3541 8.7990 0.4814 0.4835 0.5666 0.5597 0.5629 8.8709 0.5295 8.9026 0.5454 0.5578 0.5457 8.8800 0.5117 8.8740 0.5351 8.8583 0.5541 8.8970 0.5634 0.5406 8.8620 0.5786 0.5338 8.8885 0.5715 0.5235 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 0.7287 -0.3947 -0.4030 -0.3541 -0.7990 0.5186 0.5165 0.4334 0.4403 0.4371 -0.8709 0.4705 -0.9026 0.4546 0.4422 0.4543 -0.8800 0.4883 -0.8740 0.4649 -0.8583 0.4459 -0.8970 0.4366 0.4594 -0.8620 0.4214 0.4662 -0.8885 0.4285 0.4765 3.6184 1.0144 1.0103 1.0589 1.8418 0.7533 0.7529 0.7945 0.7893 0.8169 1.6919 0.8031 1.6639 0.8139 0.7884 0.8162 1.6844 0.7786 1.6812 0.8039 1.6870 0.8024 1.6592 0.8202 0.8149 1.6743 0.8025 0.8020 1.6812 0.7971 0.7996 3.6184 1.0144 1.0103 1.0589 1.8418 0.7533 0.7529 0.7945 0.7893 0.8169 1.6919 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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:1.0412,-1.2491,-.9143;.8132,-.9731,.4342;1.9593,-.3094,-1.4297;1.4709,-2.5344,-1.0945;-.2439,-1.0715,-1.6875;-.7153,-.1618,-1.5551;-.909,-1.8219,-1.464;.2378,4.0424,-.8197;3.455,2.2353,-.4344;2.2011,1.3653,1.8178;-1.7945,-2.9259,-.9373;-2.087,-2.6557,-.0295;-1.4632,1.0885,-1.2476;-.8811,1.853,-1.087;-1.2167,-3.6844,-.8153;-1.9256,.9421,-.3979;2.5897,1.9401,-.1444;2.4166,1.0953,-.605;.1988,3.1927,-.3777;1.1155,2.8472,-.3381;1.6846,.956,2.5234;1.4666,.0886,2.167;-.6884,2.2746,2.2842;-.4599,2.8203,1.5194;.1485,1.8093,2.5095;-2.5331,-2.0692,1.4653;-3.4394,-2.2593,1.7124;-2.4463,-1.0953,1.487;-2.4693,.6887,1.3062;-3.3093,1.1063,1.5092;-1.7686,1.2521,1.7626; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1085.6198451426 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 2.013e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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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:1.0412,-1.2491,-.9143;.8132,-.9731,.4342;1.9593,-.3094,-1.4297;1.4709,-2.5344,-1.0945;-.2439,-1.0715,-1.6875;-.7153,-.1618,-1.5551;-.909,-1.8219,-1.464;.2378,4.0424,-.8197;3.455,2.2353,-.4344;2.2011,1.3653,1.8178;-1.7945,-2.9259,-.9373;-2.087,-2.6557,-.0295;-1.4632,1.0885,-1.2476;-.8811,1.853,-1.087;-1.2167,-3.6844,-.8153;-1.9256,.9421,-.3979;2.5897,1.9401,-.1444;2.4166,1.0953,-.605;.1988,3.1927,-.3777;1.1155,2.8472,-.3381;1.6846,.956,2.5234;1.4666,.0886,2.167;-.6884,2.2746,2.2842;-.4599,2.8203,1.5194;.1485,1.8093,2.5095;-2.5331,-2.0692,1.4653;-3.4394,-2.2593,1.7124;-2.4463,-1.0953,1.487;-2.4693,.6887,1.3062;-3.3093,1.1063,1.5092;-1.7686,1.2521,1.7626; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1085.6198451426 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 2.013e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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