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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0801,-.5206,.4705;-.7922,-.6204,1.644;-.7134,-1.1725,-.5768;.1287,.8312,.1278;1.2888,-1.1158,.6939;-1.2759,1.7283,.1383;1.9633,-1.3086,-.1757;5.5113,-.0785,-1.7871;-2.5166,.6724,2.8845;-2.5934,-.4827,-1.4451;2.756,-1.5553,-1.1502;2.32,-1.8235,-1.9658;-2.2402,1.9483,.1715;-2.5729,1.7657,1.1301;3.4552,-.8786,-1.3706;-2.7081,1.302,-.4944;-3.0327,1.3826,2.4893;-3.1761,2.05,3.1662;4.5854,.1714,-1.8012;4.5493,1.1062,-1.5914;-3.184,.2795,-1.4342;-4.0841,-.0484,-1.3907;1.3209,-1.8274,1.345; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 658.9959907261 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 1.834e-02 Time for diagonalization 0.007 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 0.024 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0801,-.5206,.4705;-.7922,-.6204,1.644;-.7134,-1.1725,-.5768;.1287,.8312,.1278;1.2888,-1.1158,.6939;-1.2759,1.7283,.1383;1.9633,-1.3086,-.1757;5.5113,-.0785,-1.7871;-2.5166,.6724,2.8845;-2.5934,-.4827,-1.4451;2.756,-1.5553,-1.1502;2.32,-1.8235,-1.9658;-2.2402,1.9483,.1715;-2.5729,1.7657,1.1301;3.4552,-.8786,-1.3706;-2.7081,1.302,-.4944;-3.0327,1.3826,2.4893;-3.1761,2.05,3.1662;4.5854,.1714,-1.8012;4.5493,1.1062,-1.5914;-3.184,.2795,-1.4342;-4.0841,-.0484,-1.3907;1.3209,-1.8274,1.345; -782.04875326 658.99599073 -1441.04474398 -2383.53410296 942.48935898 -1559.37976684 777.33101359 2.00606915 45.999986444842 45.999986444842 91.999972889684 -49.269201148940 -4.186735938632 -53.455937087572 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.6391 -685.2703 -685.2660 -535.9617 -535.2878 -535.0731 -534.9399 -534.8808 -534.5255 -196.0874 -39.4619 -38.2103 -38.0374 -36.4263 -35.6064 -35.0452 -34.8447 -34.7955 -34.3697 -21.9612 -21.7923 -21.7362 -21.3026 -20.8929 -20.8747 -20.7652 -20.3864 -19.7933 -19.0600 -18.8253 -17.8927 -17.4602 -16.7799 -16.6121 -16.5468 -16.5146 -16.1781 -15.9144 -15.7883 -15.5040 -15.1947 -14.9765 -14.8437 -14.7047 -14.6535 -14.3177 -0.8703 -0.5680 -0.1861 0.1090 0.7548 1.6797 1.8081 2.0941 2.1361 3.8288 4.1946 4.5661 4.7253 5.2874 5.6962 5.8579 7.1158 7.9194 9.0359 9.9447 11.2413 16.5475 17.7732 17.8743 18.6845 18.9927 19.3657 19.7960 20.4739 20.8259 21.0685 21.8746 22.0533 22.1471 22.5541 22.7427 23.0098 23.0722 23.7307 24.5119 25.0533 25.8354 26.5283 26.6064 27.1265 27.6749 28.0135 28.1989 28.3994 28.6320 28.8743 29.1246 29.2222 29.5185 30.1815 30.3774 30.7084 31.0092 31.4049 31.7356 32.3129 33.0405 33.4937 34.1847 34.5381 35.4306 36.3788 37.6404 38.6997 41.6906 41.7710 42.0313 42.3872 43.0758 43.5612 43.7229 43.8158 43.8508 43.9628 43.9821 44.1815 44.4224 44.4581 44.7007 44.8599 45.1441 45.4844 45.6095 45.9043 46.0993 46.2553 47.2622 48.0934 48.5272 48.9552 48.9884 49.6345 52.6504 56.4386 60.4466 61.1967 61.5679 61.6776 62.7312 64.5509 64.9424 66.2597 67.1407 68.2837 68.5962 68.7966 69.0626 72.5892 73.3823 74.5231 77.0470 78.4730 84.5523 85.2169 85.4134 266.8943 683.5322 683.6479 687.1461 689.0790 692.7607 693.5389 886.4154 887.2628 895.7389 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.748739 -0.370941 -0.374715 -0.395177 -0.758189 0.517976 0.548224 0.463024 0.475254 0.479627 -0.876474 0.470643 -0.854106 0.513030 0.501463 0.515775 -0.831554 0.472011 -0.830946 0.460684 -0.836605 0.469620 0.492636 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2513 9.3709 9.3747 9.3952 8.7582 0.4820 0.4518 0.5370 0.5247 0.5204 8.8765 0.5294 8.8541 0.4870 0.4985 0.4842 8.8316 0.5280 8.8309 0.5393 8.8366 0.5304 0.5074 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 1.0000 0.7487 -0.3709 -0.3747 -0.3952 -0.7582 0.5180 0.5482 0.4630 0.4753 0.4796 -0.8765 0.4706 -0.8541 0.5130 0.5015 0.5158 -0.8316 0.4720 -0.8309 0.4607 -0.8366 0.4696 0.4926 3.5870 1.0391 1.0396 1.0207 1.8888 0.7546 0.7052 0.7689 0.7658 0.7702 1.6977 0.7642 1.7599 0.7616 0.7738 0.7562 1.7419 0.7620 1.7227 0.7710 1.7383 0.7646 0.7426 3.5870 1.0391 1.0396 1.0207 1.8888 0.7546 0.7052 0.7689 0.7658 0.7702 1.6977 0.7642 1.7599 0.7616 0.7738 0.7562 1.7419 0.7620 1.7227 0.7710 1.7383 0.7646 0.7426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9829 0.9584 0.8452 0.7179 0.1316 0.4013 0.7306 0.6185 0.2929 0.7679 0.7449 0.7220 0.7595 0.5956 0.5381 0.5276 0.2191 0.1737 0.2276 0.7593 0.7698 0.7618 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007525929 -781.984299909806 2.70947 -1.96565 0.74382 3.53784 -3.27126 0.26659 -3.41961 3.61549 0.19589 0.81407 2.06920 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0794,-.5201,.4718;-.7871,-.6206,1.6473;-.7158,-1.1733,-.5724;.1272,.8308,.1266;1.2901,-1.115,.6919;-1.2778,1.7286,.1363;1.9629,-1.3122,-.1779;5.5115,-.0814,-1.7872;-2.5158,.6712,2.8831;-2.5966,-.4817,-1.4468;2.7601,-1.557,-1.1486;2.3255,-1.8269,-1.9636;-2.2418,1.9476,.1712;-2.5717,1.7657,1.1306;3.4523,-.8732,-1.3702;-2.7109,1.301,-.493;-3.0321,1.3821,2.4887;-3.1727,2.0505,3.1657;4.5854,.1724,-1.8012;4.5509,1.1079,-1.5886;-3.1868,.2818,-1.4353;-4.0893,-.0461,-1.3929;1.321,-1.8267,1.3425; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 658.9127041944 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 1.831e-02 Time for diagonalization 0.007 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 0.020 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0794,-.5201,.4718;-.7871,-.6206,1.6473;-.7158,-1.1733,-.5724;.1272,.8308,.1266;1.2901,-1.115,.6919;-1.2778,1.7286,.1363;1.9629,-1.3122,-.1779;5.5115,-.0814,-1.7872;-2.5158,.6712,2.8831;-2.5966,-.4817,-1.4468;2.7601,-1.557,-1.1486;2.3255,-1.8269,-1.9636;-2.2418,1.9476,.1712;-2.5717,1.7657,1.1306;3.4523,-.8732,-1.3702;-2.7109,1.301,-.493;-3.0321,1.3821,2.4887;-3.1727,2.0505,3.1657;4.5854,.1724,-1.8012;4.5509,1.1079,-1.5886;-3.1868,.2818,-1.4353;-4.0893,-.0461,-1.3929;1.321,-1.8267,1.3425; -782.04879343 658.91270419 -1440.96149763 -2383.37182525 942.41032762 -1559.37689834 777.32810490 2.00607297 45.999983593631 45.999983593631 91.999967187263 -49.268605221056 -4.186718897671 -53.455324118728 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.6393 -685.2685 -685.2608 -535.9591 -535.2832 -535.0776 -534.9496 -534.8811 -534.5312 -196.0803 -39.4646 -38.2133 -38.0356 -36.4312 -35.6099 -35.0419 -34.8337 -34.7922 -34.3605 -21.9615 -21.7976 -21.7349 -21.3015 -20.8911 -20.8741 -20.7499 -20.3761 -19.7938 -19.0604 -18.8271 -17.8915 -17.4608 -16.7785 -16.6101 -16.5460 -16.5149 -16.1786 -15.9127 -15.7883 -15.5068 -15.1921 -14.9787 -14.8460 -14.7034 -14.6517 -14.3142 -0.8753 -0.5724 -0.1984 0.1075 0.7587 1.6753 1.8045 2.0799 2.1188 3.8294 4.2026 4.5714 4.7219 5.2893 5.6984 5.8675 7.1198 7.9206 9.0458 9.9603 11.2545 16.5406 17.7828 17.8723 18.6858 18.9861 19.3663 19.7915 20.4728 20.8116 21.0757 21.8727 22.0411 22.1254 22.5418 22.7418 22.9952 23.0717 23.7399 24.5102 25.0440 25.8409 26.5189 26.5933 27.1219 27.6560 28.0141 28.1902 28.3803 28.6241 28.8773 29.1360 29.2209 29.5154 30.1827 30.3774 30.7081 31.0073 31.4060 31.7365 32.3301 33.0471 33.4930 34.1854 34.5411 35.4287 36.3590 37.6378 38.7027 41.7073 41.7841 42.0293 42.3893 43.0819 43.5713 43.7174 43.8136 43.8478 43.9586 43.9808 44.1801 44.4250 44.4621 44.7045 44.8602 45.1604 45.4917 45.6155 45.9111 46.1011 46.2543 47.2592 48.1109 48.5273 48.9637 49.0022 49.6128 52.6527 56.4411 60.4995 61.1842 61.5255 61.6206 62.7531 64.5799 64.9588 66.2705 67.1367 68.2547 68.5333 68.7419 69.0509 72.5753 73.3973 74.5617 77.0807 78.4814 84.5642 85.2424 85.4215 266.9163 683.5238 683.6404 687.1481 689.0906 692.7740 693.5556 886.4311 887.2732 895.7492 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.747683 -0.370604 -0.374542 -0.394853 -0.758067 0.517905 0.547926 0.463179 0.475304 0.479547 -0.876040 0.470393 -0.854004 0.512950 0.501267 0.515720 -0.831466 0.472034 -0.830868 0.460720 -0.836407 0.469707 0.492516 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2523 9.3706 9.3745 9.3949 8.7581 0.4821 0.4521 0.5368 0.5247 0.5205 8.8760 0.5296 8.8540 0.4871 0.4987 0.4843 8.8315 0.5280 8.8309 0.5393 8.8364 0.5303 0.5075 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 1.0000 0.7477 -0.3706 -0.3745 -0.3949 -0.7581 0.5179 0.5479 0.4632 0.4753 0.4795 -0.8760 0.4704 -0.8540 0.5129 0.5013 0.5157 -0.8315 0.4720 -0.8309 0.4607 -0.8364 0.4697 0.4925 3.5884 1.0394 1.0396 1.0211 1.8888 0.7546 0.7055 0.7688 0.7658 0.7702 1.6982 0.7643 1.7598 0.7617 0.7739 0.7563 1.7420 0.7620 1.7227 0.7710 1.7385 0.7646 0.7427 3.5884 1.0394 1.0396 1.0211 1.8888 0.7546 0.7055 0.7688 0.7658 0.7702 1.6982 0.7643 1.7598 0.7617 0.7739 0.7563 1.7420 0.7620 1.7227 0.7710 1.7385 0.7646 0.7427 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9833 0.9589 0.8460 0.7179 0.1313 0.4013 0.7307 0.6188 0.2933 0.7676 0.7448 0.7223 0.7598 0.5955 0.5379 0.5274 0.2195 0.1740 0.2278 0.7593 0.7697 0.7617 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007523626 -781.984331598163 2.70212 -1.96417 0.73795 3.53869 -3.27002 0.26867 -3.43632 3.62633 0.19001 0.80799 2.05376 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0789,-.5191,.4736;-.7799,-.6222,1.6521;-.7193,-1.173,-.5671;.1246,.8309,.1267;1.2923,-1.1124,.6888;-1.2824,1.7289,.1347;1.9686,-1.3095,-.1783;5.5089,-.0846,-1.7883;-2.5118,.6687,2.8805;-2.6064,-.4807,-1.4488;2.7673,-1.5615,-1.1455;2.3348,-1.8305,-1.9615;-2.2461,1.9467,.1702;-2.5753,1.7637,1.1296;3.4595,-.8766,-1.3664;-2.7156,1.3027,-.4958;-3.0294,1.3806,2.4886;-3.1632,2.0507,3.1656;4.5832,.1748,-1.8033;4.5513,1.1093,-1.5813;-3.1944,.2854,-1.4373;-4.0994,-.0407,-1.396;1.321,-1.8261,1.3371; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 658.7014897255 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 1.832e-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 0.017 sec Total time needed 0.023 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0789,-.5191,.4736;-.7799,-.6222,1.6521;-.7193,-1.173,-.5671;.1246,.8309,.1267;1.2923,-1.1124,.6888;-1.2824,1.7289,.1347;1.9686,-1.3095,-.1783;5.5089,-.0846,-1.7883;-2.5118,.6687,2.8805;-2.6064,-.4807,-1.4488;2.7673,-1.5615,-1.1455;2.3348,-1.8305,-1.9615;-2.2461,1.9467,.1702;-2.5753,1.7637,1.1296;3.4595,-.8766,-1.3664;-2.7156,1.3027,-.4958;-3.0294,1.3806,2.4886;-3.1632,2.0507,3.1656;4.5832,.1748,-1.8033;4.5513,1.1093,-1.5813;-3.1944,.2854,-1.4373;-4.0994,-.0407,-1.396;1.321,-1.8261,1.3371; -782.04876701 658.70148973 -1440.75025674 -2382.95833766 942.20808093 -1559.37449706 777.32573004 2.00607601 45.999978394234 45.999978394234 91.999956788468 -49.268146231162 -4.186700371521 -53.454846602683 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.6354 -685.2634 -685.2469 -535.9575 -535.2726 -535.0816 -534.9594 -534.8793 -534.5434 -196.0667 -39.4632 -38.2133 -38.0272 -36.4356 -35.6059 -35.0402 -34.8266 -34.7889 -34.3550 -21.9596 -21.8054 -21.7286 -21.2962 -20.8865 -20.8736 -20.7374 -20.3751 -19.7895 -19.0553 -18.8256 -17.8904 -17.4645 -16.7735 -16.6077 -16.5455 -16.5138 -16.1781 -15.9060 -15.7843 -15.5056 -15.1839 -14.9749 -14.8474 -14.7014 -14.6473 -14.3186 -0.8807 -0.5784 -0.2105 0.1077 0.7640 1.6709 1.8029 2.0625 2.0982 3.8381 4.2155 4.5740 4.7200 5.2961 5.6918 5.8800 7.1226 7.9267 9.0657 9.9827 11.2737 16.5364 17.7880 17.8735 18.6853 18.9930 19.3649 19.7928 20.4689 20.7918 21.0765 21.8777 22.0312 22.1082 22.5261 22.7429 22.9761 23.0658 23.7464 24.5130 25.0372 25.8527 26.5111 26.5834 27.1181 27.6396 28.0073 28.1730 28.3577 28.6203 28.8835 29.1471 29.2224 29.5086 30.1915 30.3817 30.7126 31.0021 31.4136 31.7407 32.3444 33.0586 33.5031 34.1873 34.5587 35.4095 36.3339 37.6555 38.7154 41.7305 41.8056 42.0387 42.3939 43.0900 43.5729 43.7192 43.8153 43.8458 43.9558 43.9801 44.1733 44.4223 44.4585 44.6960 44.8544 45.1809 45.4974 45.6264 45.9130 46.1039 46.2537 47.2609 48.1356 48.5327 48.9604 49.0025 49.5845 52.6546 56.4361 60.5823 61.1711 61.4843 61.5578 62.7921 64.5891 64.9690 66.2825 67.1262 68.2246 68.4798 68.6819 69.0168 72.5829 73.4286 74.6023 77.1422 78.4734 84.5890 85.2752 85.4370 266.9467 683.5159 683.6362 687.1432 689.0999 692.7780 693.5556 886.4590 887.2879 895.7654 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.746664 -0.370252 -0.374253 -0.394361 -0.758217 0.517867 0.547600 0.463105 0.475447 0.479427 -0.875927 0.470342 -0.854228 0.513010 0.500880 0.515884 -0.831440 0.472059 -0.830530 0.460952 -0.836163 0.469824 0.492308 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2533 9.3703 9.3743 9.3944 8.7582 0.4821 0.4524 0.5369 0.5246 0.5206 8.8759 0.5297 8.8542 0.4870 0.4991 0.4841 8.8314 0.5279 8.8305 0.5390 8.8362 0.5302 0.5077 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 1.0000 0.7467 -0.3703 -0.3743 -0.3944 -0.7582 0.5179 0.5476 0.4631 0.4754 0.4794 -0.8759 0.4703 -0.8542 0.5130 0.5009 0.5159 -0.8314 0.4721 -0.8305 0.4610 -0.8362 0.4698 0.4923 3.5897 1.0398 1.0398 1.0216 1.8884 0.7547 0.7058 0.7688 0.7658 0.7700 1.6983 0.7643 1.7593 0.7616 0.7742 0.7562 1.7422 0.7620 1.7234 0.7709 1.7387 0.7645 0.7428 3.5897 1.0398 1.0398 1.0216 1.8884 0.7547 0.7058 0.7688 0.7658 0.7700 1.6983 0.7643 1.7593 0.7616 0.7742 0.7562 1.7422 0.7620 1.7234 0.7709 1.7387 0.7645 0.7428 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9835 0.9601 0.8470 0.7174 0.1310 0.4012 0.7310 0.6192 0.2939 0.7676 0.7445 0.7229 0.7599 0.5951 0.5375 0.5272 0.2198 0.1748 0.2279 0.7593 0.7694 0.7616 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007518384 -781.984341809760 2.70173 -1.96361 0.73812 3.53676 -3.26498 0.27179 -3.45972 3.64197 0.18226 0.80740 2.05226 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0785,-.5181,.4739;-.7775,-.6216,1.6536;-.7207,-1.1721,-.5656;.1241,.8318,.1269;1.2933,-1.1114,.6876;-1.2847,1.7291,.1326;1.9694,-1.3104,-.1794;5.5083,-.085,-1.789;-2.5093,.6677,2.8793;-2.6129,-.4806,-1.4498;2.7715,-1.5629,-1.1436;2.3411,-1.8349,-1.96;-2.2486,1.9461,.1696;-2.5759,1.7629,1.1297;3.4608,-.8751,-1.3653;-2.7191,1.3021,-.4959;-3.0277,1.3798,2.4891;-3.1578,2.0504,3.1663;4.5833,.1756,-1.8033;4.5527,1.1089,-1.5776;-3.199,.2867,-1.4386;-4.1042,-.0376,-1.398;1.3208,-1.8259,1.3352; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 658.5652916771 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 1.832e-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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0785,-.5181,.4739;-.7775,-.6216,1.6536;-.7207,-1.1721,-.5656;.1241,.8318,.1269;1.2933,-1.1114,.6876;-1.2847,1.7291,.1326;1.9694,-1.3104,-.1794;5.5083,-.085,-1.789;-2.5093,.6677,2.8793;-2.6129,-.4806,-1.4498;2.7715,-1.5629,-1.1436;2.3411,-1.8349,-1.96;-2.2486,1.9461,.1696;-2.5759,1.7629,1.1297;3.4608,-.8751,-1.3653;-2.7191,1.3021,-.4959;-3.0277,1.3798,2.4891;-3.1578,2.0504,3.1663;4.5833,.1756,-1.8033;4.5527,1.1089,-1.5776;-3.199,.2867,-1.4386;-4.1042,-.0376,-1.398;1.3208,-1.8259,1.3352; -782.04873060 658.56529168 -1440.61402228 -2382.68598982 942.07196754 -1559.37667475 777.32794415 2.00607310 45.999974666556 45.999974666556 91.999949333112 -49.268377958627 -4.186703716986 -53.455081675613 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.6331 -685.2611 -685.2430 -535.9589 -535.2716 -535.0827 -534.9607 -534.8806 -534.5434 -196.0637 -39.4606 -38.2112 -38.0234 -36.4356 -35.6038 -35.0441 -34.8334 -34.7906 -34.3586 -21.9561 -21.8066 -21.7239 -21.2936 -20.8842 -20.8749 -20.7433 -20.3816 -19.7868 -19.0523 -18.8233 -17.8903 -17.4655 -16.7723 -16.6085 -16.5468 -16.5132 -16.1786 -15.9039 -15.7825 -15.5056 -15.1808 -14.9754 -14.8488 -14.7034 -14.6476 -14.3215 -0.8809 -0.5774 -0.2103 0.1095 0.7640 1.6692 1.8034 2.0646 2.0947 3.8367 4.2202 4.5737 4.7146 5.2968 5.6910 5.8785 7.1242 7.9234 9.0709 9.9876 11.2761 16.5368 17.7963 17.8767 18.6859 18.9894 19.3635 19.7926 20.4648 20.7856 21.0796 21.8836 22.0348 22.1101 22.5264 22.7475 22.9819 23.0638 23.7504 24.5124 25.0320 25.8564 26.5080 26.5774 27.1155 27.6325 28.0045 28.1725 28.3515 28.6167 28.8862 29.1566 29.2252 29.5066 30.1895 30.3848 30.7122 31.0025 31.4153 31.7414 32.3559 33.0609 33.5068 34.1883 34.5646 35.4016 36.3134 37.6571 38.7151 41.7337 41.8078 42.0409 42.3958 43.0893 43.5780 43.7137 43.8144 43.8430 43.9505 43.9763 44.1669 44.4201 44.4541 44.6887 44.8513 45.1844 45.4971 45.6262 45.9095 46.0989 46.2500 47.2573 48.1396 48.5309 48.9578 49.0048 49.5682 52.6514 56.4296 60.6074 61.1724 61.4950 61.5561 62.7961 64.5891 64.9645 66.2835 67.1186 68.2292 68.4954 68.6855 69.0011 72.5881 73.4222 74.5990 77.1515 78.4548 84.5912 85.2798 85.4368 266.9470 683.5150 683.6386 687.1443 689.1057 692.7788 693.5592 886.4637 887.2880 895.7655 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.746631 -0.370329 -0.374257 -0.394245 -0.758290 0.517850 0.547431 0.463123 0.475491 0.479317 -0.875852 0.470246 -0.854291 0.512998 0.500828 0.515890 -0.831365 0.472057 -0.830395 0.460967 -0.835881 0.469837 0.492239 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2534 9.3703 9.3743 9.3942 8.7583 0.4822 0.4526 0.5369 0.5245 0.5207 8.8759 0.5298 8.8543 0.4870 0.4992 0.4841 8.8314 0.5279 8.8304 0.5390 8.8359 0.5302 0.5078 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 1.0000 0.7466 -0.3703 -0.3743 -0.3942 -0.7583 0.5178 0.5474 0.4631 0.4755 0.4793 -0.8759 0.4702 -0.8543 0.5130 0.5008 0.5159 -0.8314 0.4721 -0.8304 0.4610 -0.8359 0.4698 0.4922 3.5898 1.0396 1.0397 1.0218 1.8883 0.7547 0.7060 0.7688 0.7658 0.7700 1.6984 0.7644 1.7591 0.7616 0.7742 0.7561 1.7424 0.7620 1.7236 0.7709 1.7390 0.7644 0.7428 3.5898 1.0396 1.0397 1.0218 1.8883 0.7547 0.7060 0.7688 0.7658 0.7700 1.6984 0.7644 1.7591 0.7616 0.7742 0.7561 1.7424 0.7620 1.7236 0.7709 1.7390 0.7644 0.7428 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9833 0.9605 0.8473 0.7172 0.1309 0.4012 0.7311 0.6193 0.2941 0.7676 0.7444 0.7234 0.7600 0.5949 0.5372 0.5271 0.2201 0.1750 0.2279 0.7593 0.7694 0.7616 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007515399 -781.984347185715 2.69964 -1.96314 0.73649 3.52786 -3.25842 0.26944 -3.46800 3.64536 0.17735 0.80403 2.04369 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0781,-.5149,.4732;-.775,-.6198,1.6546;-.7222,-1.1686,-.5653;.1233,.8356,.1277;1.2947,-1.1083,.6854;-1.2913,1.7295,.1274;1.9728,-1.309,-.1801;5.5087,-.0835,-1.7915;-2.4995,.6648,2.8759;-2.633,-.4819,-1.4531;2.7816,-1.5664,-1.1379;2.3569,-1.8467,-1.955;-2.2555,1.9447,.1678;-2.5788,1.76,1.1299;3.4681,-.8761,-1.3616;-2.7282,1.3013,-.4974;-3.0211,1.3772,2.491;-3.1417,2.0485,3.169;4.5846,.1767,-1.8023;4.555,1.1068,-1.5673;-3.2131,.289,-1.4409;-4.1191,-.0285,-1.4026;1.3199,-1.8252,1.3309; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 658.2110851821 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 1.833e-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 0.019 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0781,-.5149,.4732;-.775,-.6198,1.6546;-.7222,-1.1686,-.5653;.1233,.8356,.1277;1.2947,-1.1083,.6854;-1.2913,1.7295,.1274;1.9728,-1.309,-.1801;5.5087,-.0835,-1.7915;-2.4995,.6648,2.8759;-2.633,-.4819,-1.4531;2.7816,-1.5664,-1.1379;2.3569,-1.8467,-1.955;-2.2555,1.9447,.1678;-2.5788,1.76,1.1299;3.4681,-.8761,-1.3616;-2.7282,1.3013,-.4974;-3.0211,1.3772,2.491;-3.1417,2.0485,3.169;4.5846,.1767,-1.8023;4.555,1.1068,-1.5673;-3.2131,.289,-1.4409;-4.1191,-.0285,-1.4026;1.3199,-1.8252,1.3309; -782.04860916 658.21108518 -1440.25969435 -2381.98473003 941.72503569 -1559.37976005 777.33115089 2.00606879 45.999963916808 45.999963916808 91.999927833617 -49.268750616285 -4.186673140054 -53.455423756339 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.6243 -685.2567 -685.2278 -535.9568 -535.2644 -535.0865 -534.9717 -534.8730 -534.5525 -196.0584 -39.4493 -38.2015 -38.0115 -36.4302 -35.5938 -35.0539 -34.8515 -34.7940 -34.3678 -21.9433 -21.8064 -21.7098 -21.2854 -20.8803 -20.8745 -20.7638 -20.3989 -19.7773 -19.0411 -18.8140 -17.8898 -17.4656 -16.7671 -16.6106 -16.5487 -16.5084 -16.1769 -15.8964 -15.7750 -15.5014 -15.1710 -14.9709 -14.8506 -14.7103 -14.6454 -14.3316 -0.8799 -0.5742 -0.2094 0.1133 0.7656 1.6660 1.8071 2.0669 2.0874 3.8352 4.2314 4.5726 4.6996 5.3012 5.6878 5.8747 7.1301 7.9148 9.0826 9.9937 11.2770 16.5440 17.8154 17.8873 18.6877 18.9883 19.3594 19.7967 20.4542 20.7728 21.0824 21.9009 22.0441 22.1122 22.5301 22.7570 22.9927 23.0571 23.7545 24.5141 25.0249 25.8656 26.5041 26.5685 27.1101 27.6207 27.9942 28.1795 28.3504 28.6126 28.8921 29.1751 29.2356 29.5027 30.1831 30.3960 30.7140 31.0026 31.4222 31.7460 32.3819 33.0657 33.5230 34.1935 34.5854 35.3766 36.2579 37.6688 38.7115 41.7376 41.8120 42.0497 42.4016 43.0856 43.5864 43.7041 43.8169 43.8390 43.9419 43.9682 44.1528 44.4138 44.4442 44.6689 44.8428 45.1872 45.4925 45.6267 45.8991 46.0911 46.2407 47.2553 48.1412 48.5285 48.9455 49.0027 49.5365 52.6464 56.4100 60.6399 61.1775 61.5211 61.5505 62.8035 64.5858 64.9499 66.2845 67.1020 68.2442 68.5369 68.6959 68.9650 72.6189 73.4066 74.5850 77.1665 78.4008 84.5962 85.2783 85.4318 266.9377 683.5092 683.6417 687.1356 689.1168 692.7804 693.5633 886.4716 887.2844 895.7647 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.747065 -0.370930 -0.374096 -0.394137 -0.758531 0.517794 0.547118 0.463188 0.475661 0.479172 -0.875758 0.470054 -0.854424 0.513007 0.500743 0.516040 -0.831322 0.472063 -0.830315 0.461080 -0.835535 0.470016 0.492047 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2529 9.3709 9.3741 9.3941 8.7585 0.4822 0.4529 0.5368 0.5243 0.5208 8.8758 0.5299 8.8544 0.4870 0.4993 0.4840 8.8313 0.5279 8.8303 0.5389 8.8355 0.5300 0.5080 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 1.0000 0.7471 -0.3709 -0.3741 -0.3941 -0.7585 0.5178 0.5471 0.4632 0.4757 0.4792 -0.8758 0.4701 -0.8544 0.5130 0.5007 0.5160 -0.8313 0.4721 -0.8303 0.4611 -0.8355 0.4700 0.4920 3.5893 1.0388 1.0398 1.0221 1.8880 0.7548 0.7063 0.7687 0.7658 0.7697 1.6985 0.7645 1.7590 0.7614 0.7742 0.7559 1.7427 0.7620 1.7239 0.7707 1.7394 0.7642 0.7429 3.5893 1.0388 1.0398 1.0221 1.8880 0.7548 0.7063 0.7687 0.7658 0.7697 1.6985 0.7645 1.7590 0.7614 0.7742 0.7559 1.7427 0.7620 1.7239 0.7707 1.7394 0.7642 0.7429 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9819 0.9621 0.8479 0.7164 0.1305 0.4012 0.7313 0.6197 0.2944 0.7676 0.7439 0.7246 0.7602 0.5946 0.5366 0.5272 0.2206 0.1754 0.2276 0.7593 0.7694 0.7614 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007507893 -781.984347459675 2.70027 -1.96467 0.73560 3.49717 -3.23542 0.26175 -3.47623 3.64060 0.16436 0.79789 2.02809 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0784,-.5135,.4716;-.7762,-.6185,1.6528;-.7219,-1.1668,-.5672;.1232,.8371,.1269;1.2942,-1.1071,.6851;-1.2932,1.7296,.1259;1.9731,-1.3081,-.1797;5.5106,-.0823,-1.7934;-2.4948,.6635,2.874;-2.6404,-.4843,-1.4538;2.7837,-1.5669,-1.1357;2.3611,-1.8507,-1.9525;-2.2574,1.9439,.1673;-2.5791,1.759,1.13;3.4703,-.8769,-1.3602;-2.7306,1.3004,-.4971;-3.0181,1.3762,2.4918;-3.1351,2.0475,3.1704;4.586,.1771,-1.8015;4.5561,1.1064,-1.5624;-3.2176,.2888,-1.4404;-4.1256,-.0248,-1.4046;1.3192,-1.8239,1.3306; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 658.1679106533 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 1.833e-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 0.141 sec Total time needed 0.148 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0784,-.5135,.4716;-.7762,-.6185,1.6528;-.7219,-1.1668,-.5672;.1232,.8371,.1269;1.2942,-1.1071,.6851;-1.2932,1.7296,.1259;1.9731,-1.3081,-.1797;5.5106,-.0823,-1.7934;-2.4948,.6635,2.874;-2.6404,-.4843,-1.4538;2.7837,-1.5669,-1.1357;2.3611,-1.8507,-1.9525;-2.2574,1.9439,.1673;-2.5791,1.759,1.13;3.4703,-.8769,-1.3602;-2.7306,1.3004,-.4971;-3.0181,1.3762,2.4918;-3.1351,2.0475,3.1704;4.586,.1771,-1.8015;4.5561,1.1064,-1.5624;-3.2176,.2888,-1.4404;-4.1256,-.0248,-1.4046;1.3192,-1.8239,1.3306; -782.04860113 658.16791065 -1440.21651179 -2381.90297964 941.68646785 -1559.37672727 777.32812613 2.00607269 45.999960312087 45.999960312087 91.999920624173 -49.268418238169 -4.186635511177 -53.455053749346 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.6213 -685.2546 -685.2275 -535.9588 -535.2662 -535.0839 -534.9651 -534.8760 -534.5454 -196.0571 -39.4467 -38.1983 -38.0101 -36.4304 -35.5942 -35.0510 -34.8464 -34.7916 -34.3640 -21.9411 -21.8069 -21.7097 -21.2860 -20.8797 -20.8738 -20.7611 -20.3917 -19.7761 -19.0387 -18.8122 -17.8881 -17.4632 -16.7639 -16.6088 -16.5455 -16.5061 -16.1754 -15.8952 -15.7731 -15.4996 -15.1691 -14.9703 -14.8490 -14.7084 -14.6457 -14.3268 -0.8793 -0.5741 -0.2111 0.1129 0.7671 1.6661 1.8090 2.0636 2.0837 3.8362 4.2344 4.5754 4.6931 5.3028 5.6862 5.8788 7.1329 7.9125 9.0854 9.9946 11.2776 16.5485 17.8192 17.8891 18.6891 18.9899 19.3611 19.7999 20.4528 20.7712 21.0846 21.9043 22.0422 22.1038 22.5284 22.7605 22.9895 23.0577 23.7546 24.5150 25.0250 25.8664 26.5050 26.5663 27.1100 27.6188 27.9930 28.1844 28.3555 28.6135 28.8925 29.1789 29.2395 29.5012 30.1792 30.3998 30.7155 31.0036 31.4246 31.7474 32.3873 33.0677 33.5309 34.1977 34.5944 35.3716 36.2400 37.6712 38.7087 41.7390 41.8133 42.0512 42.4019 43.0858 43.5886 43.7063 43.8195 43.8407 43.9435 43.9706 44.1539 44.4161 44.4473 44.6707 44.8442 45.1899 45.4942 45.6299 45.9015 46.0936 46.2404 47.2576 48.1413 48.5277 48.9480 49.0039 49.5326 52.6502 56.4097 60.6301 61.1776 61.5145 61.5377 62.8095 64.5917 64.9506 66.2871 67.1047 68.2430 68.5278 68.6887 68.9628 72.6142 73.4105 74.5961 77.1686 78.3941 84.5984 85.2763 85.4325 266.9388 683.5094 683.6433 687.1394 689.1144 692.7851 693.5596 886.4740 887.2830 895.7664 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.747194 -0.371234 -0.373903 -0.394127 -0.758621 0.517816 0.547161 0.463097 0.475678 0.479098 -0.875984 0.470104 -0.854531 0.513003 0.500755 0.516108 -0.831237 0.472020 -0.830082 0.460966 -0.835342 0.470016 0.492045 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2528 9.3712 9.3739 9.3941 8.7586 0.4822 0.4528 0.5369 0.5243 0.5209 8.8760 0.5299 8.8545 0.4870 0.4992 0.4839 8.8312 0.5280 8.8301 0.5390 8.8353 0.5300 0.5080 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 1.0000 0.7472 -0.3712 -0.3739 -0.3941 -0.7586 0.5178 0.5472 0.4631 0.4757 0.4791 -0.8760 0.4701 -0.8545 0.5130 0.5008 0.5161 -0.8312 0.4720 -0.8301 0.4610 -0.8353 0.4700 0.4920 3.5892 1.0384 1.0400 1.0221 1.8879 0.7548 0.7063 0.7688 0.7659 0.7696 1.6982 0.7645 1.7588 0.7614 0.7743 0.7558 1.7428 0.7620 1.7242 0.7708 1.7395 0.7642 0.7429 3.5892 1.0384 1.0400 1.0221 1.8879 0.7548 0.7063 0.7688 0.7659 0.7696 1.6982 0.7645 1.7588 0.7614 0.7743 0.7558 1.7428 0.7620 1.7242 0.7708 1.7395 0.7642 0.7429 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9812 0.9629 0.8480 0.7162 0.1305 0.4014 0.7313 0.6197 0.2943 0.7677 0.7437 0.7251 0.7602 0.5946 0.5363 0.5273 0.2209 0.1754 0.2275 0.7593 0.7694 0.7614 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007506951 -781.984348984706 2.70480 -1.96849 0.73631 3.48322 -3.22598 0.25723 -3.46628 3.62842 0.16214 0.79663 2.02487 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0784,-.5135,.4716;-.7762,-.6185,1.6528;-.7219,-1.1668,-.5672;.1232,.8371,.1269;1.2942,-1.1071,.6851;-1.2932,1.7296,.1259;1.9731,-1.3081,-.1797;5.5106,-.0823,-1.7934;-2.4948,.6635,2.874;-2.6404,-.4843,-1.4538;2.7837,-1.5669,-1.1357;2.3611,-1.8507,-1.9525;-2.2574,1.9439,.1673;-2.5791,1.759,1.13;3.4703,-.8769,-1.3602;-2.7306,1.3004,-.4971;-3.0181,1.3762,2.4918;-3.1351,2.0475,3.1704;4.586,.1771,-1.8015;4.5561,1.1064,-1.5624;-3.2176,.2888,-1.4404;-4.1256,-.0248,-1.4046;1.3192,-1.8239,1.3306; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 658.1679106533 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 1.833e-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 0.034 sec Total time needed 0.195 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0784,-.5135,.4716;-.7762,-.6185,1.6528;-.7219,-1.1668,-.5672;.1232,.8371,.1269;1.2942,-1.1071,.6851;-1.2932,1.7296,.1259;1.9731,-1.3081,-.1797;5.5106,-.0823,-1.7934;-2.4948,.6635,2.874;-2.6404,-.4843,-1.4538;2.7837,-1.5669,-1.1357;2.3611,-1.8507,-1.9525;-2.2574,1.9439,.1673;-2.5791,1.759,1.13;3.4703,-.8769,-1.3602;-2.7306,1.3004,-.4971;-3.0181,1.3762,2.4918;-3.1351,2.0475,3.1704;4.586,.1771,-1.8015;4.5561,1.1064,-1.5624;-3.2176,.2888,-1.4404;-4.1256,-.0248,-1.4046;1.3192,-1.8239,1.3306; -782.04861116 658.16791065 -1440.21652181 -2381.90361868 941.68709687 -1559.37735991 777.32874875 2.00607190 45.999960312422 45.999960312422 91.999920624845 -49.268436517500 -4.186636371117 -53.455072888617 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-17.8882 -17.4633 -16.7642 -16.6093 -16.5461 -16.5063 -16.1754 -15.8952 -15.7732 -15.4996 -15.1692 -14.9701 -14.8493 -14.7093 -14.6456 -14.3285 -0.8794 -0.5743 -0.2114 0.1128 0.7672 1.6661 1.8089 2.0630 2.0832 3.8362 4.2344 4.5754 4.6930 5.3028 5.6861 5.8788 7.1331 7.9125 9.0853 9.9945 11.2775 16.5484 17.8192 17.8892 18.6891 18.9899 19.3609 19.8000 20.4527 20.7709 21.0843 21.9042 22.0419 22.1033 22.5281 22.7600 22.9890 23.0571 23.7543 24.5150 25.0250 25.8664 26.5049 26.5660 27.1095 27.6180 27.9925 28.1842 28.3551 28.6132 28.8922 29.1788 29.2393 29.5010 30.1791 30.3998 30.7155 31.0036 31.4246 31.7475 32.3873 33.0677 33.5309 34.1977 34.5943 35.3716 36.2398 37.6712 38.7086 41.7390 41.8133 42.0513 42.4022 43.0858 43.5887 43.7057 43.8195 43.8404 43.9432 43.9701 44.1534 44.4156 44.4464 44.6695 44.8437 45.1897 45.4935 45.6295 45.9011 46.0936 46.2403 47.2580 48.1412 48.5275 48.9477 49.0040 49.5326 52.6502 56.4098 60.6301 61.1773 61.5133 61.5367 62.8095 64.5920 64.9507 66.2871 67.1049 68.2426 68.5266 68.6881 68.9627 72.6143 73.4107 74.5962 77.1688 78.3944 84.5983 85.2762 85.4324 266.9387 683.5079 683.6411 687.1369 689.1142 692.7860 693.5608 886.4736 887.2830 895.7663 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.747186 -0.371232 -0.373901 -0.394133 -0.758608 0.517808 0.547154 0.463124 0.475684 0.479119 -0.875951 0.470093 -0.854496 0.512998 0.500752 0.516107 -0.831254 0.472026 -0.830148 0.460993 -0.835402 0.470040 0.492040 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2528 9.3712 9.3739 9.3941 8.7586 0.4822 0.4528 0.5369 0.5243 0.5209 8.8760 0.5299 8.8545 0.4870 0.4992 0.4839 8.8313 0.5280 8.8301 0.5390 8.8354 0.5300 0.5080 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 1.0000 0.7472 -0.3712 -0.3739 -0.3941 -0.7586 0.5178 0.5472 0.4631 0.4757 0.4791 -0.8760 0.4701 -0.8545 0.5130 0.5008 0.5161 -0.8313 0.4720 -0.8301 0.4610 -0.8354 0.4700 0.4920 3.5892 1.0384 1.0400 1.0221 1.8879 0.7548 0.7063 0.7688 0.7659 0.7696 1.6982 0.7645 1.7588 0.7614 0.7742 0.7558 1.7428 0.7620 1.7241 0.7708 1.7394 0.7642 0.7429 3.5892 1.0384 1.0400 1.0221 1.8879 0.7548 0.7063 0.7688 0.7659 0.7696 1.6982 0.7645 1.7588 0.7614 0.7742 0.7558 1.7428 0.7620 1.7241 0.7708 1.7394 0.7642 0.7429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9813 0.9629 0.8480 0.7162 0.1305 0.4014 0.7313 0.6197 0.2943 0.7677 0.7437 0.7250 0.7602 0.5946 0.5363 0.5273 0.2209 0.1754 0.2274 0.7593 0.7694 0.7614 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007506951 -781.984359008175 2.70480 -1.96846 0.73634 3.48322 -3.22599 0.25723 -3.46628 3.62848 0.16220 0.79666 2.02496