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:.2742,.1178,.7236;-.1254,.0231,-.6268;-.1114,1.3213,1.2627;-.2386,-.9589,1.427;1.7819,.0565,.7061;-1.7158,.5261,-.7922;2.286,-.7841,.1766;3.2324,-.5776,-3.412;-3.4299,3.4148,.8857;-2.4769,-1.2826,1.5771;2.8819,-1.742,-.4377;2.4211,-2.586,-.3836;-2.6564,.7379,-.5735;-2.6884,1.6693,-.1267;3.1278,-1.5769,-1.3911;-2.9737,.0139,.0954;-2.6429,2.9852,.537;-1.938,3.0878,1.1847;3.5248,-1.3573,-2.9325;4.4309,-1.5215,-3.2074;-3.2792,-.9878,1.1292;-3.7816,-1.7724,.8895;2.2061,.2698,1.5463; 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 660.9642560959 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 1.836e-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 0.012 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:.2742,.1178,.7236;-.1254,.0231,-.6268;-.1114,1.3213,1.2627;-.2386,-.9589,1.427;1.7819,.0565,.7061;-1.7158,.5261,-.7922;2.286,-.7841,.1766;3.2324,-.5776,-3.412;-3.4299,3.4148,.8857;-2.4769,-1.2826,1.5771;2.8819,-1.742,-.4377;2.4211,-2.586,-.3836;-2.6564,.7379,-.5735;-2.6884,1.6693,-.1267;3.1278,-1.5769,-1.3911;-2.9737,.0139,.0954;-2.6429,2.9852,.537;-1.938,3.0878,1.1847;3.5248,-1.3573,-2.9325;4.4309,-1.5215,-3.2074;-3.2792,-.9878,1.1292;-3.7816,-1.7724,.8895;2.2061,.2698,1.5463; -782.04790311 660.96425610 -1443.01215920 -2387.51154038 944.49938118 -1559.37576045 777.32785735 2.00607214 45.999991307534 45.999991307534 91.999982615067 -49.268017685205 -4.186491451034 -53.454509136239 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 -685.6565 -685.1941 -685.1835 -535.9726 -535.2897 -535.0682 -535.0006 -534.8781 -534.5371 -196.0303 -39.4374 -38.1799 -37.9712 -36.4416 -35.6110 -35.0433 -34.8637 -34.7878 -34.3573 -21.9588 -21.8180 -21.7085 -21.3359 -20.8660 -20.8462 -20.8121 -20.3470 -19.7573 -18.9860 -18.8127 -17.8952 -17.4244 -16.7697 -16.5957 -16.5418 -16.4874 -16.1480 -15.8736 -15.8069 -15.5002 -15.1457 -14.9840 -14.8172 -14.7579 -14.6257 -14.3034 -0.8839 -0.5867 -0.2453 0.0925 0.7249 1.6464 1.8287 1.9981 2.0748 3.9066 4.1817 4.6065 4.6867 5.3231 5.7218 5.9471 7.1194 7.9441 9.2041 9.8304 11.3314 16.7410 17.8137 17.8796 18.7969 18.9669 19.2540 19.4784 20.4448 20.7152 21.1331 21.8591 21.8995 22.0523 22.4965 22.7914 23.0284 23.1664 23.7314 24.3843 25.3420 25.7616 26.5664 26.9568 27.2785 27.4645 27.6982 28.1770 28.3161 28.6972 28.8485 29.2039 29.3766 29.5514 30.0780 30.5217 30.7642 31.1542 31.3505 31.5945 32.2989 33.0496 33.5745 34.1953 34.3730 35.6737 36.7175 37.7136 38.5535 41.8031 42.0037 42.2038 42.5194 43.1760 43.2486 43.6390 43.8392 43.8852 43.9212 44.0518 44.0668 44.3656 44.4594 44.5154 44.5947 45.2672 45.3205 45.4051 45.6464 45.9335 46.2892 47.2015 48.2359 48.5010 48.9702 49.2167 49.9756 52.8093 56.5429 61.1929 61.3663 61.4455 61.5112 62.7769 64.1415 64.8585 66.2677 67.1549 68.3316 68.5539 68.6771 69.0283 72.4330 73.3853 74.8277 76.9412 78.5723 84.6039 85.3026 85.5305 266.9641 683.4476 683.6357 687.1100 689.1754 692.8891 693.5536 886.4816 887.4032 895.9229 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 0.741829 -0.401713 -0.366493 -0.371566 -0.756508 0.519942 0.546371 0.459443 0.471702 0.480075 -0.873418 0.468904 -0.856748 0.518876 0.499365 0.511836 -0.829642 0.475735 -0.827436 0.462024 -0.835976 0.470434 0.492964 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 4.2582 9.4017 9.3665 9.3716 8.7565 0.4801 0.4536 0.5406 0.5283 0.5199 8.8734 0.5311 8.8567 0.4811 0.5006 0.4882 8.8296 0.5243 8.8274 0.5380 8.8360 0.5296 0.5070 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 0.7418 -0.4017 -0.3665 -0.3716 -0.7565 0.5199 0.5464 0.4594 0.4717 0.4801 -0.8734 0.4689 -0.8567 0.5189 0.4994 0.5118 -0.8296 0.4757 -0.8274 0.4620 -0.8360 0.4704 0.4930 3.5977 1.0112 1.0449 1.0437 1.8908 0.7529 0.7074 0.7719 0.7624 0.7678 1.7014 0.7652 1.7569 0.7547 0.7759 0.7616 1.7428 0.7640 1.7269 0.7696 1.7396 0.7636 0.7414 3.5977 1.0112 1.0449 1.0437 1.8908 0.7529 0.7074 0.7719 0.7624 0.7678 1.7014 0.7652 1.7569 0.7547 0.7759 0.7616 1.7428 0.7640 1.7269 0.7696 1.7396 0.7636 0.7414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8333 0.9923 0.9716 0.7177 0.1314 0.4035 0.7305 0.6164 0.2928 0.7709 0.7591 0.7267 0.7613 0.5962 0.5313 0.5319 0.2193 0.1755 0.2269 0.7467 0.7687 0.7611 0 1 0 2 0 3 0 4 1 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 -0.007547299 -781.983889144346 -0.31876 0.46969 0.15093 -1.62705 1.27526 -0.35179 -6.19074 5.56985 -0.62090 0.72942 1.85404 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:.2739,.1158,.7173;-.1214,.0257,-.634;-.1143,1.3162,1.2613;-.239,-.9623,1.418;1.7817,.0574,.7027;-1.718,.5273,-.7973;2.2867,-.7863,.178;3.2299,-.5771,-3.4101;-3.4293,3.413,.8875;-2.4779,-1.2846,1.5801;2.8849,-1.7436,-.4347;2.4265,-2.5884,-.3851;-2.6575,.7381,-.5728;-2.6878,1.6704,-.1269;3.1311,-1.5748,-1.3874;-2.9721,.0152,.0987;-2.6425,2.9854,.5375;-1.9372,3.0877,1.1846;3.5244,-1.3536,-2.9274;4.4289,-1.5212,-3.2049;-3.2795,-.9862,1.133;-3.7864,-1.7684,.8952;2.2037,.2704,1.5443; 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 661.0601538241 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 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.064 sec Total time needed 0.070 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:.2739,.1158,.7173;-.1214,.0257,-.634;-.1143,1.3162,1.2613;-.239,-.9623,1.418;1.7817,.0574,.7027;-1.718,.5273,-.7973;2.2867,-.7863,.178;3.2299,-.5771,-3.4101;-3.4293,3.413,.8875;-2.4779,-1.2846,1.5801;2.8849,-1.7436,-.4347;2.4265,-2.5884,-.3851;-2.6575,.7381,-.5728;-2.6878,1.6704,-.1269;3.1311,-1.5748,-1.3874;-2.9721,.0152,.0987;-2.6425,2.9854,.5375;-1.9372,3.0877,1.1846;3.5244,-1.3536,-2.9274;4.4289,-1.5212,-3.2049;-3.2795,-.9862,1.133;-3.7864,-1.7684,.8952;2.2037,.2704,1.5443; -782.04792673 661.06015382 -1443.10808056 -2387.71085065 944.60277009 -1559.37990897 777.33198224 2.00606683 45.999990575870 45.999990575870 91.999981151740 -49.268514139580 -4.186533172526 -53.455047312105 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 -685.6482 -685.1903 -685.1752 -535.9809 -535.2780 -535.0659 -535.0063 -534.8735 -534.5407 -196.0194 -39.4323 -38.1767 -37.9646 -36.4433 -35.6046 -35.0447 -34.8687 -34.7885 -34.3596 -21.9512 -21.8192 -21.6961 -21.3379 -20.8655 -20.8444 -20.8198 -20.3591 -19.7525 -18.9821 -18.8076 -17.8928 -17.4259 -16.7654 -16.5962 -16.5400 -16.4845 -16.1488 -15.8674 -15.8028 -15.4940 -15.1391 -14.9806 -14.8158 -14.7631 -14.6193 -14.3074 -0.8833 -0.5827 -0.2448 0.0985 0.7350 1.6331 1.8305 1.9967 2.0766 3.9105 4.1937 4.6118 4.6860 5.3175 5.7228 5.9416 7.1238 7.9476 9.2233 9.8351 11.3473 16.7621 17.8175 17.8916 18.8048 18.9612 19.2583 19.4832 20.4441 20.7164 21.1441 21.8616 21.9035 22.0545 22.4911 22.7937 23.0297 23.1627 23.7285 24.3889 25.3459 25.7712 26.5818 26.9449 27.2801 27.4649 27.7004 28.1864 28.3198 28.6979 28.8494 29.2272 29.3820 29.5600 30.0829 30.5012 30.7677 31.1577 31.3523 31.5996 32.2994 33.0611 33.5736 34.2039 34.3660 35.6459 36.7145 37.6938 38.5533 41.8156 42.0092 42.2012 42.5382 43.1715 43.2682 43.6411 43.8342 43.8885 43.9185 44.0472 44.0713 44.3614 44.4548 44.5367 44.6008 45.2750 45.3230 45.4002 45.6524 45.9295 46.2920 47.1978 48.2432 48.4995 48.9698 49.2171 49.9880 52.8287 56.5559 61.1974 61.3760 61.4685 61.5316 62.8065 64.1637 64.8831 66.2769 67.0960 68.3404 68.5620 68.6786 69.0259 72.4733 73.3181 74.8309 76.9337 78.5745 84.6433 85.3409 85.5049 266.9896 683.4357 683.6346 687.1103 689.1970 692.8811 693.5647 886.4858 887.4255 895.9448 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 0.740816 -0.401187 -0.366669 -0.371524 -0.756292 0.519921 0.546265 0.459752 0.471764 0.480074 -0.873418 0.468859 -0.856624 0.518995 0.499449 0.512083 -0.829639 0.475841 -0.827862 0.462185 -0.835934 0.470423 0.492723 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 4.2592 9.4012 9.3667 9.3715 8.7563 0.4801 0.4537 0.5402 0.5282 0.5199 8.8734 0.5311 8.8566 0.4810 0.5006 0.4879 8.8296 0.5242 8.8279 0.5378 8.8359 0.5296 0.5073 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 0.7408 -0.4012 -0.3667 -0.3715 -0.7563 0.5199 0.5463 0.4598 0.4718 0.4801 -0.8734 0.4689 -0.8566 0.5190 0.4994 0.5121 -0.8296 0.4758 -0.8279 0.4622 -0.8359 0.4704 0.4927 3.5992 1.0119 1.0445 1.0437 1.8911 0.7529 0.7074 0.7717 0.7623 0.7677 1.7013 0.7653 1.7571 0.7545 0.7757 0.7614 1.7430 0.7639 1.7265 0.7695 1.7396 0.7636 0.7416 3.5992 1.0119 1.0445 1.0437 1.8911 0.7529 0.7074 0.7717 0.7623 0.7677 1.7013 0.7653 1.7571 0.7545 0.7757 0.7614 1.7430 0.7639 1.7265 0.7695 1.7396 0.7636 0.7416 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8349 0.9920 0.9718 0.7175 0.1306 0.4036 0.7308 0.6172 0.2927 0.7706 0.7591 0.7269 0.7614 0.5961 0.5309 0.5316 0.2195 0.1755 0.2269 0.7467 0.7686 0.7611 0 1 0 2 0 3 0 4 1 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 -0.007548649 -781.983925835812 -0.32253 0.46424 0.14171 -1.61535 1.26218 -0.35317 -6.14444 5.52390 -0.62054 0.72793 1.85025 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:.2739,.1104,.6985;-.1112,.0333,-.6545;-.1226,1.3023,1.2558;-.2384,-.9742,1.3891;1.7826,.0596,.6918;-1.7264,.5324,-.8119;2.2892,-.7922,.1793;3.2225,-.5739,-3.4015;-3.4274,3.4086,.8927;-2.4809,-1.288,1.5867;2.8958,-1.7488,-.425;2.4437,-2.5967,-.3843;-2.6622,.7388,-.5706;-2.6883,1.6709,-.1214;3.1385,-1.5712,-1.3776;-2.9683,.015,.1039;-2.6407,2.9855,.5383;-1.9336,3.0866,1.1835;3.5239,-1.3441,-2.9138;4.4252,-1.5167,-3.1975;-3.2813,-.9787,1.1444;-3.8025,-1.7539,.9142;2.1975,.2711,1.5374; 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 661.2599046169 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 1.827e-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 0.016 sec Total time needed 0.033 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 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:.2739,.1104,.6985;-.1112,.0333,-.6545;-.1226,1.3023,1.2558;-.2384,-.9742,1.3891;1.7826,.0596,.6918;-1.7264,.5324,-.8119;2.2892,-.7922,.1793;3.2225,-.5739,-3.4015;-3.4274,3.4086,.8927;-2.4809,-1.288,1.5867;2.8958,-1.7488,-.425;2.4437,-2.5967,-.3843;-2.6622,.7388,-.5706;-2.6883,1.6709,-.1214;3.1385,-1.5712,-1.3776;-2.9683,.015,.1039;-2.6407,2.9855,.5383;-1.9336,3.0866,1.1835;3.5239,-1.3441,-2.9138;4.4252,-1.5167,-3.1975;-3.2813,-.9787,1.1444;-3.8025,-1.7539,.9142;2.1975,.2711,1.5374; -782.04790303 661.25990462 -1443.30780765 -2388.13095313 944.82314548 -1559.38297414 777.33507110 2.00606281 45.999987719860 45.999987719860 91.999975439721 -49.268847556190 -4.186549804373 -53.455397360563 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 -685.6252 -685.1730 -685.1561 -535.9968 -535.2621 -535.0704 -535.0173 -534.8607 -534.5383 -195.9926 -39.4152 -38.1619 -37.9441 -36.4520 -35.5899 -35.0516 -34.8793 -34.7847 -34.3572 -21.9328 -21.8232 -21.6656 -21.3447 -20.8545 -20.8481 -20.8309 -20.3797 -19.7379 -18.9676 -18.7909 -17.8863 -17.4257 -16.7545 -16.5970 -16.5350 -16.4732 -16.1501 -15.8489 -15.7888 -15.4792 -15.1195 -14.9752 -14.8191 -14.7761 -14.6020 -14.3111 -0.8855 -0.5771 -0.2484 0.1106 0.7518 1.5950 1.8292 1.9890 2.0795 3.9159 4.2199 4.6239 4.6848 5.3036 5.7235 5.9337 7.1391 7.9517 9.2688 9.8453 11.3793 16.8156 17.8105 17.9337 18.8277 18.9523 19.2719 19.4904 20.4403 20.7172 21.1650 21.8699 21.9022 22.0519 22.4805 22.8011 23.0306 23.1538 23.7166 24.3971 25.3498 25.7922 26.6167 26.9079 27.2862 27.4581 27.7070 28.2046 28.3353 28.6943 28.8467 29.2752 29.4036 29.5810 30.0934 30.4547 30.7804 31.1616 31.3542 31.6113 32.3116 33.0787 33.5859 34.2110 34.3594 35.5601 36.6919 37.6417 38.5428 41.8383 42.0226 42.1984 42.5736 43.1427 43.3269 43.6466 43.8183 43.8842 43.9114 44.0268 44.0944 44.3487 44.4459 44.5874 44.6190 45.2895 45.3390 45.4016 45.6690 45.9263 46.2981 47.1906 48.2592 48.4960 48.9714 49.2142 50.0238 52.8835 56.5857 61.1942 61.3825 61.5042 61.6083 62.8635 64.1999 64.9113 66.2922 66.9237 68.3474 68.5693 68.6698 69.0061 72.5413 73.1549 74.8621 76.9194 78.5746 84.7222 85.4068 85.4667 267.0396 683.4024 683.6390 687.1300 689.2505 692.8771 693.5981 886.5081 887.4661 895.9931 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 0.738918 -0.399762 -0.367700 -0.371769 -0.756262 0.519740 0.545897 0.460308 0.471857 0.480122 -0.872951 0.468702 -0.855989 0.519074 0.499454 0.512505 -0.829142 0.476054 -0.828506 0.462511 -0.835776 0.470453 0.492261 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 4.2611 9.3998 9.3677 9.3718 8.7563 0.4803 0.4541 0.5397 0.5281 0.5199 8.8730 0.5313 8.8560 0.4809 0.5005 0.4875 8.8291 0.5239 8.8285 0.5375 8.8358 0.5295 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 0.7389 -0.3998 -0.3677 -0.3718 -0.7563 0.5197 0.5459 0.4603 0.4719 0.4801 -0.8730 0.4687 -0.8560 0.5191 0.4995 0.5125 -0.8291 0.4761 -0.8285 0.4625 -0.8358 0.4705 0.4923 3.6023 1.0139 1.0429 1.0433 1.8912 0.7529 0.7077 0.7713 0.7622 0.7675 1.7020 0.7654 1.7576 0.7542 0.7753 0.7610 1.7439 0.7637 1.7258 0.7692 1.7399 0.7636 0.7420 3.6023 1.0139 1.0429 1.0433 1.8912 0.7529 0.7077 0.7713 0.7622 0.7675 1.7020 0.7654 1.7576 0.7542 0.7753 0.7610 1.7439 0.7637 1.7258 0.7692 1.7399 0.7636 0.7420 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8400 0.9903 0.9720 0.7171 0.1279 0.4035 0.7313 0.6199 0.2931 0.7700 0.7590 0.7274 0.7616 0.5957 0.5296 0.5309 0.2205 0.1757 0.2270 0.7465 0.7682 0.7610 0 1 0 2 0 3 0 4 1 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 -0.007552789 -781.983952505846 -0.34008 0.45067 0.11059 -1.57805 1.22284 -0.35521 -5.99691 5.38748 -0.60943 0.71401 1.81486 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:.275,.1074,.689;-.1086,.0358,-.6636;-.1246,1.2962,1.2518;-.2354,-.9818,1.3744;1.7842,.0594,.6854;-1.7358,.5309,-.8184;2.2922,-.796,.1794;3.2169,-.5704,-3.393;-3.4267,3.4041,.898;-2.4795,-1.2896,1.5852;2.903,-1.7526,-.4192;2.4531,-2.6021,-.3797;-2.668,.7397,-.5707;-2.6884,1.675,-.1262;3.1449,-1.5732,-1.372;-2.9724,.0211,.1101;-2.6399,2.9842,.539;-1.9311,3.0827,1.183;3.5231,-1.3405,-2.9081;4.4243,-1.509,-3.1944;-3.2811,-.9734,1.1501;-3.8117,-1.7438,.9251;2.1955,.2721,1.5324; 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 661.2569104932 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 1.823e-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 0.015 sec Total time needed 0.021 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 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:.275,.1074,.689;-.1086,.0358,-.6636;-.1246,1.2962,1.2518;-.2354,-.9818,1.3744;1.7842,.0594,.6854;-1.7358,.5309,-.8184;2.2922,-.796,.1794;3.2169,-.5704,-3.393;-3.4267,3.4041,.898;-2.4795,-1.2896,1.5852;2.903,-1.7526,-.4192;2.4531,-2.6021,-.3797;-2.668,.7397,-.5707;-2.6884,1.675,-.1262;3.1449,-1.5732,-1.372;-2.9724,.0211,.1101;-2.6399,2.9842,.539;-1.9311,3.0827,1.183;3.5231,-1.3405,-2.9081;4.4243,-1.509,-3.1944;-3.2811,-.9734,1.1501;-3.8117,-1.7438,.9251;2.1955,.2721,1.5324; -782.04783994 661.25691049 -1443.30475043 -2388.13444813 944.82969770 -1559.38079872 777.33295878 2.00606546 45.999985527697 45.999985527697 91.999971055393 -49.268645564253 -4.186502813240 -53.455148377493 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 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68.9941 72.5418 73.1154 74.9075 76.9281 78.5811 84.7444 85.4094 85.4752 267.0489 683.3911 683.6399 687.1279 689.2694 692.8664 693.6154 886.5358 887.4652 896.0074 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 0.738515 -0.398814 -0.368455 -0.372289 -0.756255 0.519501 0.545642 0.460438 0.472013 0.480263 -0.872662 0.468709 -0.855910 0.519375 0.499372 0.512838 -0.829225 0.476328 -0.828573 0.462581 -0.835984 0.470571 0.492019 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 4.2615 9.3988 9.3685 9.3723 8.7563 0.4805 0.4544 0.5396 0.5280 0.5197 8.8727 0.5313 8.8559 0.4806 0.5006 0.4872 8.8292 0.5237 8.8286 0.5374 8.8360 0.5294 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 0.7385 -0.3988 -0.3685 -0.3723 -0.7563 0.5195 0.5456 0.4604 0.4720 0.4803 -0.8727 0.4687 -0.8559 0.5194 0.4994 0.5128 -0.8292 0.4763 -0.8286 0.4626 -0.8360 0.4706 0.4920 3.6031 1.0152 1.0419 1.0426 1.8912 0.7531 0.7079 0.7712 0.7621 0.7673 1.7024 0.7654 1.7578 0.7538 0.7753 0.7606 1.7440 0.7635 1.7258 0.7692 1.7396 0.7635 0.7422 3.6031 1.0152 1.0419 1.0426 1.8912 0.7531 0.7079 0.7712 0.7621 0.7673 1.7024 0.7654 1.7578 0.7538 0.7753 0.7606 1.7440 0.7635 1.7258 0.7692 1.7396 0.7635 0.7422 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8431 0.9892 0.9713 0.7169 0.1264 0.4034 0.7316 0.6215 0.2936 0.7699 0.7588 0.7273 0.7616 0.5956 0.5288 0.5305 0.2209 0.1758 0.2270 0.7462 0.7681 0.7609 0 1 0 2 0 3 0 4 1 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 -0.007553738 -781.983951772741 -0.35795 0.44848 0.09053 -1.54778 1.20138 -0.34640 -5.91856 5.32016 -0.59840 0.69733 1.77248 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:.2764,.104,.682;-.1097,.035,-.6689;-.1233,1.292,1.2476;-.2313,-.9884,1.3653;1.7861,.0576,.6793;-1.7456,.5343,-.8249;2.2962,-.8002,.1791;3.211,-.5653,-3.3819;-3.4243,3.4018,.9026;-2.477,-1.2886,1.58;2.9102,-1.7571,-.4146;2.4614,-2.6075,-.3712;-2.6755,.7417,-.572;-2.6938,1.6746,-.1212;3.1492,-1.5792,-1.3685;-2.9755,.0193,.1068;-2.6388,2.9834,.5382;-1.9274,3.0785,1.18;3.5227,-1.3383,-2.9048;4.4253,-1.4965,-3.1931;-3.2808,-.9667,1.1538;-3.8217,-1.7324,.9377;2.195,.2743,1.5263; 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 661.1610071053 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 1.822e-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 0.093 sec Total time needed 0.105 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:.2764,.104,.682;-.1097,.035,-.6689;-.1233,1.292,1.2476;-.2313,-.9884,1.3653;1.7861,.0576,.6793;-1.7456,.5343,-.8249;2.2962,-.8002,.1791;3.211,-.5653,-3.3819;-3.4243,3.4018,.9026;-2.477,-1.2886,1.58;2.9102,-1.7571,-.4146;2.4614,-2.6075,-.3712;-2.6755,.7417,-.572;-2.6938,1.6746,-.1212;3.1492,-1.5792,-1.3685;-2.9755,.0193,.1068;-2.6388,2.9834,.5382;-1.9274,3.0785,1.18;3.5227,-1.3383,-2.9048;4.4253,-1.4965,-3.1931;-3.2808,-.9667,1.1538;-3.8217,-1.7324,.9377;2.195,.2743,1.5263; -782.04776374 661.16100711 -1443.20877084 -2387.94651814 944.73774730 -1559.38219518 777.33443145 2.00606345 45.999983778228 45.999983778228 91.999967556456 -49.268644541525 -4.186455299032 -53.455099840558 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 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-16.7511 -16.5991 -16.5335 -16.4597 -16.1540 -15.8334 -15.7727 -15.4698 -15.1015 -14.9694 -14.8321 -14.7970 -14.5897 -14.3103 -0.8971 -0.5793 -0.2600 0.1193 0.7548 1.5612 1.8113 1.9820 2.0781 3.9181 4.2371 4.6241 4.6953 5.3076 5.7092 5.9372 7.1515 7.9544 9.2903 9.8655 11.3879 16.8232 17.7932 17.9657 18.8482 18.9529 19.2803 19.4884 20.4418 20.7252 21.1560 21.8644 21.8893 22.0334 22.4919 22.8021 23.0270 23.1408 23.7072 24.3982 25.3408 25.8017 26.6284 26.8989 27.2790 27.4500 27.7155 28.2121 28.3463 28.6972 28.8317 29.2565 29.3960 29.5913 30.1116 30.4256 30.7840 31.1548 31.3642 31.6216 32.3311 33.0745 33.6040 34.2072 34.3315 35.5000 36.6538 37.6139 38.5636 41.8549 42.0359 42.2006 42.5602 43.1285 43.3564 43.6370 43.7981 43.8701 43.8999 44.0009 44.0962 44.3390 44.4477 44.6044 44.6166 45.2932 45.3616 45.4174 45.6738 45.9387 46.2836 47.1914 48.2559 48.5137 48.9595 49.2086 50.0331 52.9026 56.5859 61.1679 61.3825 61.5021 61.6567 62.9088 64.2081 64.9078 66.2824 66.7563 68.3192 68.5644 68.6498 68.9798 72.5205 73.0772 74.9458 76.9496 78.5855 84.7478 85.3910 85.4997 267.0484 683.3817 683.6402 687.1507 689.2761 692.8744 693.6195 886.5591 887.4515 896.0086 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 0.738575 -0.398112 -0.369111 -0.372872 -0.756531 0.519096 0.545395 0.460288 0.472132 0.480453 -0.872467 0.468820 -0.855298 0.519178 0.499296 0.512646 -0.828795 0.476492 -0.828268 0.462542 -0.836100 0.470714 0.491928 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 4.2614 9.3981 9.3691 9.3729 8.7565 0.4809 0.4546 0.5397 0.5279 0.5195 8.8725 0.5312 8.8553 0.4808 0.5007 0.4874 8.8288 0.5235 8.8283 0.5375 8.8361 0.5293 0.5081 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 0.7386 -0.3981 -0.3691 -0.3729 -0.7565 0.5191 0.5454 0.4603 0.4721 0.4805 -0.8725 0.4688 -0.8553 0.5192 0.4993 0.5126 -0.8288 0.4765 -0.8283 0.4625 -0.8361 0.4707 0.4919 3.6032 1.0160 1.0410 1.0417 1.8907 0.7535 0.7081 0.7713 0.7620 0.7672 1.7027 0.7654 1.7580 0.7538 0.7753 0.7608 1.7447 0.7634 1.7261 0.7692 1.7396 0.7634 0.7422 3.6032 1.0160 1.0410 1.0417 1.8907 0.7535 0.7081 0.7713 0.7620 0.7672 1.7027 0.7654 1.7580 0.7538 0.7753 0.7608 1.7447 0.7634 1.7261 0.7692 1.7396 0.7634 0.7422 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8461 0.9881 0.9702 0.7166 0.1246 0.4031 0.7317 0.6236 0.2941 0.7700 0.7588 0.7270 0.7615 0.5955 0.5277 0.5302 0.2220 0.1759 0.2276 0.7459 0.7682 0.7608 0 1 0 2 0 3 0 4 1 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 -0.007553255 -781.983954342315 -0.37718 0.44813 0.07095 -1.51461 1.17919 -0.33542 -5.85768 5.27720 -0.58048 0.67416 1.71359 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:.2764,.104,.682;-.1097,.035,-.6689;-.1233,1.292,1.2476;-.2313,-.9884,1.3653;1.7861,.0576,.6793;-1.7456,.5343,-.8249;2.2962,-.8002,.1791;3.211,-.5653,-3.3819;-3.4243,3.4018,.9026;-2.477,-1.2886,1.58;2.9102,-1.7571,-.4146;2.4614,-2.6075,-.3712;-2.6755,.7417,-.572;-2.6938,1.6746,-.1212;3.1492,-1.5792,-1.3685;-2.9755,.0193,.1068;-2.6388,2.9834,.5382;-1.9274,3.0785,1.18;3.5227,-1.3383,-2.9048;4.4253,-1.4965,-3.1931;-3.2808,-.9667,1.1538;-3.8217,-1.7324,.9377;2.195,.2743,1.5263; 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 661.1610071053 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 1.822e-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 0.026 sec Total time needed 0.035 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 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