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:-.0003,-.7282,.2876;-1.1014,-1.4712,-.0768;.0534,.4785,-.4567;.0038,-.4439,1.6335;1.258,-1.4834,-.0768;-1.2587,1.4465,-.1954;1.9692,-1.1152,-.8582;5.8806,-.0013,-1.4568;-1.3962,.9199,2.8465;-4.3622,.2516,-1.4581;2.7975,-.7236,-1.7503;2.4189,-.0741,-2.3516;-2.1301,1.7917,.1186;-2.1105,1.7809,1.1576;3.6735,-.3691,-1.4275;-2.8602,1.1473,-.2279;-2.0205,1.6142,2.6044;-1.8554,2.3702,3.175;5.0833,.2551,-.9838;5.3317,.3633,-.0608;-3.8232,.1246,-.6721;-3.467,-.7699,-.699;1.1727,-2.444,-.0702; 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 656.4727121763 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 1.895e-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 0.046 sec Total time needed 0.052 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:-.0003,-.7282,.2876;-1.1014,-1.4712,-.0768;.0534,.4785,-.4567;.0038,-.4439,1.6335;1.258,-1.4834,-.0768;-1.2587,1.4465,-.1954;1.9692,-1.1152,-.8582;5.8806,-.0013,-1.4568;-1.3962,.9199,2.8465;-4.3622,.2516,-1.4581;2.7975,-.7236,-1.7503;2.4189,-.0741,-2.3516;-2.1301,1.7917,.1186;-2.1105,1.7809,1.1576;3.6735,-.3691,-1.4275;-2.8602,1.1473,-.2279;-2.0205,1.6142,2.6044;-1.8554,2.3702,3.175;5.0833,.2551,-.9838;5.3317,.3633,-.0608;-3.8232,.1246,-.6721;-3.467,-.7699,-.699;1.1727,-2.444,-.0702; -782.04747270 656.47271218 -1438.52018487 -2378.62085994 940.10067507 -1559.36849159 777.32101890 2.00608044 45.999971306491 45.999971306491 91.999942612981 -49.268004333917 -4.186501893846 -53.454506227764 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 -685.7512 -685.1242 -685.0480 -535.9032 -535.2006 -535.0124 -534.9634 -534.9225 -534.5874 -196.0139 -39.4171 -38.1869 -37.8708 -36.3806 -35.5708 -35.0015 -34.8169 -34.7887 -34.3858 -21.9351 -21.7703 -21.7021 -21.2674 -20.8850 -20.8254 -20.7531 -20.4027 -19.7255 -18.9178 -18.8178 -17.8856 -17.4597 -16.7753 -16.6296 -16.4981 -16.3527 -16.0754 -15.8159 -15.7595 -15.5146 -15.0854 -14.8706 -14.8059 -14.7033 -14.6296 -14.3480 -0.8520 -0.5887 -0.1878 0.1211 0.7355 1.6988 1.8516 2.0191 2.0571 3.9902 4.1137 4.4769 4.7341 5.3467 5.7640 5.9899 7.0235 7.9052 9.5192 9.8049 11.3469 17.0203 17.5227 17.7328 18.6150 19.0997 19.4042 19.7457 20.1560 20.5859 21.2241 21.9185 21.9882 22.0572 22.4419 22.8747 22.9449 23.2504 23.5466 24.2028 25.3391 25.7890 26.3768 27.1487 27.2999 27.5709 27.6953 27.7338 28.4141 28.6051 29.1666 29.2476 29.6243 29.9317 30.0847 30.4928 30.7129 31.0315 31.5681 32.1375 32.3192 33.1805 33.5594 34.2431 34.6967 35.4203 35.7836 36.9721 38.2165 41.5010 41.7789 41.9559 42.3669 43.1221 43.4916 43.7577 43.7994 43.8786 43.9728 44.1394 44.2464 44.4028 44.5787 44.6548 45.2505 45.4307 45.6246 45.7105 46.0268 46.2280 46.7685 47.1100 47.6825 48.4374 48.8063 48.8481 49.4238 52.5156 56.2949 60.0458 61.1529 61.4190 61.5334 62.4473 64.5664 65.0114 66.6347 67.7900 68.2642 68.4355 68.5904 69.7358 72.4244 73.7472 75.0649 77.3103 78.1691 84.4674 85.2597 85.5638 266.9196 683.4807 683.6506 687.1299 689.0711 692.9610 693.6002 886.2771 887.2475 895.7469 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 0.753820 -0.367684 -0.414115 -0.357844 -0.764930 0.515494 0.545244 0.462741 0.480093 0.471761 -0.871588 0.468728 -0.860091 0.516274 0.499021 0.516262 -0.833429 0.471066 -0.829667 0.460651 -0.830110 0.476127 0.492177 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 4.2462 9.3677 9.4141 9.3578 8.7649 0.4845 0.4548 0.5373 0.5199 0.5282 8.8716 0.5313 8.8601 0.4837 0.5010 0.4837 8.8334 0.5289 8.8297 0.5393 8.8301 0.5239 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 0.7538 -0.3677 -0.4141 -0.3578 -0.7649 0.5155 0.5452 0.4627 0.4801 0.4718 -0.8716 0.4687 -0.8601 0.5163 0.4990 0.5163 -0.8334 0.4711 -0.8297 0.4607 -0.8301 0.4761 0.4922 3.5784 1.0461 0.9950 1.0599 1.8766 0.7581 0.7089 0.7691 0.7663 0.7622 1.7048 0.7663 1.7515 0.7561 0.7763 0.7566 1.7429 0.7631 1.7246 0.7711 1.7429 0.7649 0.7429 3.5784 1.0461 0.9950 1.0599 1.8766 0.7581 0.7089 0.7691 0.7663 0.7622 1.7048 0.7663 1.7515 0.7561 0.7763 0.7566 1.7429 0.7631 1.7246 0.7711 1.7429 0.7649 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 0.9922 0.8081 0.9954 0.7104 0.1356 0.3965 0.7310 0.6164 0.3012 0.7680 0.7305 0.7593 0.7609 0.5970 0.5246 0.5341 0.2297 0.1752 0.2202 0.7601 0.7698 0.7444 0 1 0 2 0 3 0 4 2 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 -0.007460301 -781.983706237189 3.83053 -2.54201 1.28851 5.50984 -4.89296 0.61688 -3.27859 2.61562 -0.66297 1.57491 4.00310 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:-.0002,-.7279,.2876;-1.1008,-1.4713,-.077;.0533,.4788,-.4568;.0034,-.4434,1.6335;1.2585,-1.4828,-.0763;-1.2593,1.4466,-.1954;1.9696,-1.1146,-.8579;5.8812,-.0047,-1.455;-1.3967,.9194,2.8464;-4.3624,.2518,-1.4584;2.7979,-.7235,-1.7501;2.4194,-.0745,-2.3519;-2.1306,1.7917,.119;-2.1106,1.7808,1.1581;3.6737,-.3688,-1.4273;-2.8608,1.1474,-.2273;-2.0211,1.6137,2.6045;-1.8557,2.3697,3.1751;5.0844,.2542,-.9846;5.3322,.3659,-.0633;-3.8237,.1247,-.6723;-3.4677,-.7699,-.6991;1.1728,-2.4433,-.0706; 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 656.4636669579 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 1.895e-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 0.062 sec Total time needed 0.103 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:-.0002,-.7279,.2876;-1.1008,-1.4713,-.077;.0533,.4788,-.4568;.0034,-.4434,1.6335;1.2585,-1.4828,-.0763;-1.2593,1.4466,-.1954;1.9696,-1.1146,-.8579;5.8812,-.0047,-1.455;-1.3967,.9194,2.8464;-4.3624,.2518,-1.4584;2.7979,-.7235,-1.7501;2.4194,-.0745,-2.3519;-2.1306,1.7917,.119;-2.1106,1.7808,1.1581;3.6737,-.3688,-1.4273;-2.8608,1.1474,-.2273;-2.0211,1.6137,2.6045;-1.8557,2.3697,3.1751;5.0844,.2542,-.9846;5.3322,.3659,-.0633;-3.8237,.1247,-.6723;-3.4677,-.7699,-.6991;1.1728,-2.4433,-.0706; -782.04747034 656.46366696 -1438.51113730 -2378.59936883 940.08823153 -1559.37340341 777.32593307 2.00607408 45.999971456845 45.999971456845 91.999942913691 -49.268627842364 -4.186550291407 -53.455178133771 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 -685.7507 -685.1243 -685.0483 -535.9033 -535.2005 -535.0118 -534.9649 -534.9231 -534.5856 -196.0137 -39.4170 -38.1868 -37.8711 -36.3806 -35.5716 -35.0016 -34.8175 -34.7951 -34.3965 -21.9343 -21.7703 -21.7019 -21.2672 -20.8871 -20.8248 -20.7541 -20.4155 -19.7256 -18.9181 -18.8177 -17.8858 -17.4623 -16.7760 -16.6311 -16.4980 -16.3549 -16.0759 -15.8167 -15.7592 -15.5157 -15.0854 -14.8708 -14.8069 -14.7034 -14.6301 -14.3527 -0.8518 -0.5833 -0.1882 0.1250 0.7370 1.6982 1.8514 2.0314 2.0568 3.9903 4.1137 4.4759 4.7345 5.3468 5.7636 5.9897 7.0235 7.9048 9.5192 9.8058 11.3476 17.0208 17.5236 17.7347 18.6150 19.0984 19.4043 19.7459 20.1562 20.5862 21.2248 21.9213 21.9940 22.0573 22.4454 22.8825 22.9568 23.2505 23.5453 24.2027 25.3389 25.7895 26.3764 27.1490 27.3042 27.5720 27.6957 27.7374 28.4143 28.6051 29.1659 29.2466 29.6256 29.9311 30.0841 30.4935 30.7120 31.0318 31.5684 32.1377 32.3202 33.1805 33.5576 34.2423 34.6956 35.4207 35.7746 36.9731 38.2164 41.5018 41.7786 41.9564 42.3666 43.1216 43.4921 43.7575 43.7980 43.8789 43.9717 44.1391 44.2455 44.3956 44.5711 44.6546 45.2509 45.4306 45.6206 45.7123 46.0273 46.2273 46.7680 47.1104 47.6803 48.4364 48.8060 48.8472 49.4238 52.5150 56.2942 60.0501 61.1524 61.4570 61.5328 62.4469 64.5680 65.0145 66.6345 67.7888 68.2639 68.4894 68.5888 69.7336 72.4232 73.7455 75.0652 77.3109 78.1678 84.4669 85.2603 85.5647 266.9193 683.4831 683.6552 687.1300 689.0709 692.9611 693.6006 886.2774 887.2477 895.7471 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 0.753774 -0.367662 -0.414111 -0.357846 -0.764902 0.515488 0.545228 0.462749 0.480120 0.471753 -0.871581 0.468741 -0.860098 0.516264 0.499087 0.516267 -0.833400 0.471079 -0.829759 0.460653 -0.830116 0.476108 0.492164 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 4.2462 9.3677 9.4141 9.3578 8.7649 0.4845 0.4548 0.5373 0.5199 0.5282 8.8716 0.5313 8.8601 0.4837 0.5009 0.4837 8.8334 0.5289 8.8298 0.5393 8.8301 0.5239 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 0.7538 -0.3677 -0.4141 -0.3578 -0.7649 0.5155 0.5452 0.4627 0.4801 0.4718 -0.8716 0.4687 -0.8601 0.5163 0.4991 0.5163 -0.8334 0.4711 -0.8298 0.4607 -0.8301 0.4761 0.4922 3.5784 1.0461 0.9950 1.0599 1.8766 0.7581 0.7090 0.7691 0.7663 0.7623 1.7048 0.7662 1.7515 0.7561 0.7762 0.7566 1.7430 0.7631 1.7245 0.7711 1.7429 0.7649 0.7429 3.5784 1.0461 0.9950 1.0599 1.8766 0.7581 0.7090 0.7691 0.7663 0.7623 1.7048 0.7662 1.7515 0.7561 0.7762 0.7566 1.7430 0.7631 1.7245 0.7711 1.7429 0.7649 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 0.9923 0.8082 0.9954 0.7104 0.1356 0.3965 0.7310 0.6164 0.3012 0.7681 0.7305 0.7593 0.7609 0.5971 0.5244 0.5342 0.2298 0.1750 0.2201 0.7601 0.7698 0.7445 0 1 0 2 0 3 0 4 2 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 -0.007460036 -781.983712122193 3.82940 -2.54177 1.28763 5.50820 -4.89045 0.61776 -3.27851 2.61594 -0.66257 1.57436 4.00171 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:0,-.727,.2877;-1.0997,-1.4715,-.0773;.0529,.4796,-.4568;.0027,-.4422,1.6336;1.2595,-1.4813,-.0751;-1.2602,1.4471,-.1946;1.9704,-1.1132,-.857;5.8836,-.0123,-1.4526;-1.3975,.9183,2.8462;-4.3633,.2521,-1.4587;2.7984,-.7234,-1.7499;2.4205,-.0748,-2.3526;-2.1317,1.7917,.1199;-2.1122,1.7799,1.1592;3.6749,-.3695,-1.428;-2.8615,1.1477,-.2273;-2.0222,1.6125,2.6049;-1.8563,2.3687,3.1753;5.0866,.2522,-.9865;5.3332,.372,-.0666;-3.8248,.1248,-.6724;-3.4693,-.7699,-.6991;1.1729,-2.4418,-.0712; 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 656.4214395054 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 1.895e-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 0.028 sec Total time needed 0.036 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:0,-.727,.2877;-1.0997,-1.4715,-.0773;.0529,.4796,-.4568;.0027,-.4422,1.6336;1.2595,-1.4813,-.0751;-1.2602,1.4471,-.1946;1.9704,-1.1132,-.857;5.8836,-.0123,-1.4526;-1.3975,.9183,2.8462;-4.3633,.2521,-1.4587;2.7984,-.7234,-1.7499;2.4205,-.0748,-2.3526;-2.1317,1.7917,.1199;-2.1122,1.7799,1.1592;3.6749,-.3695,-1.428;-2.8615,1.1477,-.2273;-2.0222,1.6125,2.6049;-1.8563,2.3687,3.1753;5.0866,.2522,-.9865;5.3332,.372,-.0666;-3.8248,.1248,-.6724;-3.4693,-.7699,-.6991;1.1729,-2.4418,-.0712; -782.04746905 656.42143951 -1438.46890855 -2378.51307997 940.04417142 -1559.37500365 777.32753460 2.00607200 45.999971567210 45.999971567210 91.999943134420 -49.268865385189 -4.186567996887 -53.455433382076 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 -685.7496 -685.1240 -685.0485 -535.9034 -535.2006 -535.0113 -534.9669 -534.9234 -534.5790 -196.0128 -39.4165 -38.1862 -37.8715 -36.3806 -35.5718 -35.0020 -34.8184 -34.7970 -34.4002 -21.9326 -21.7703 -21.7011 -21.2664 -20.8886 -20.8239 -20.7557 -20.4192 -19.7252 -18.9183 -18.8170 -17.8858 -17.4632 -16.7762 -16.6325 -16.4977 -16.3555 -16.0764 -15.8165 -15.7584 -15.5152 -15.0853 -14.8712 -14.8079 -14.7031 -14.6305 -14.3529 -0.8517 -0.5801 -0.1886 0.1275 0.7382 1.6973 1.8509 2.0382 2.0568 3.9904 4.1137 4.4753 4.7346 5.3470 5.7628 5.9897 7.0245 7.9042 9.5193 9.8083 11.3485 17.0217 17.5255 17.7384 18.6150 19.0990 19.4059 19.7469 20.1566 20.5871 21.2222 21.9228 21.9980 22.0564 22.4504 22.8862 22.9643 23.2508 23.5425 24.2017 25.3363 25.7902 26.3751 27.1498 27.3076 27.5735 27.6965 27.7428 28.4154 28.6063 29.1662 29.2447 29.6280 29.9303 30.0828 30.4966 30.7109 31.0336 31.5689 32.1349 32.3223 33.1804 33.5532 34.2406 34.6913 35.4241 35.7566 36.9730 38.2165 41.5026 41.7783 41.9573 42.3663 43.1207 43.4933 43.7567 43.7976 43.8793 43.9704 44.1393 44.2448 44.3952 44.5701 44.6562 45.2514 45.4305 45.6205 45.7163 46.0290 46.2266 46.7679 47.1127 47.6763 48.4371 48.8050 48.8474 49.4244 52.5138 56.2925 60.0585 61.1520 61.4770 61.5324 62.4458 64.5690 65.0201 66.6342 67.7869 68.2637 68.5161 68.5865 69.7275 72.4214 73.7416 75.0671 77.3117 78.1650 84.4668 85.2611 85.5657 266.9189 683.4848 683.6593 687.1306 689.0698 692.9617 693.6010 886.2780 887.2479 895.7479 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 0.753722 -0.367625 -0.414098 -0.357874 -0.764851 0.515485 0.545221 0.462699 0.480179 0.471729 -0.871639 0.468776 -0.860116 0.516304 0.499144 0.516222 -0.833385 0.471110 -0.829731 0.460607 -0.830088 0.476067 0.492141 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 4.2463 9.3676 9.4141 9.3579 8.7649 0.4845 0.4548 0.5373 0.5198 0.5283 8.8716 0.5312 8.8601 0.4837 0.5009 0.4838 8.8334 0.5289 8.8297 0.5394 8.8301 0.5239 0.5079 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 0.7537 -0.3676 -0.4141 -0.3579 -0.7649 0.5155 0.5452 0.4627 0.4802 0.4717 -0.8716 0.4688 -0.8601 0.5163 0.4991 0.5162 -0.8334 0.4711 -0.8297 0.4606 -0.8301 0.4761 0.4921 3.5785 1.0461 0.9951 1.0598 1.8767 0.7581 0.7090 0.7691 0.7662 0.7623 1.7047 0.7662 1.7515 0.7560 0.7761 0.7567 1.7430 0.7631 1.7246 0.7711 1.7429 0.7649 0.7429 3.5785 1.0461 0.9951 1.0598 1.8767 0.7581 0.7090 0.7691 0.7662 0.7623 1.7047 0.7662 1.7515 0.7560 0.7761 0.7567 1.7430 0.7631 1.7246 0.7711 1.7429 0.7649 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 0.9924 0.8083 0.9952 0.7104 0.1356 0.3966 0.7310 0.6165 0.3011 0.7682 0.7303 0.7593 0.7608 0.5971 0.5242 0.5344 0.2300 0.1749 0.2200 0.7601 0.7699 0.7446 0 1 0 2 0 3 0 4 2 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 -0.007459232 -781.983714505748 3.82819 -2.54166 1.28653 5.50331 -4.88433 0.61898 -3.27897 2.61688 -0.66209 1.57374 4.00012 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:0,-.727,.2877;-1.0997,-1.4715,-.0773;.0529,.4796,-.4568;.0027,-.4422,1.6336;1.2595,-1.4813,-.0751;-1.2602,1.4471,-.1946;1.9704,-1.1132,-.857;5.8836,-.0123,-1.4526;-1.3975,.9183,2.8462;-4.3633,.2521,-1.4587;2.7984,-.7234,-1.7499;2.4205,-.0748,-2.3526;-2.1317,1.7917,.1199;-2.1122,1.7799,1.1592;3.6749,-.3695,-1.428;-2.8615,1.1477,-.2273;-2.0222,1.6125,2.6049;-1.8563,2.3687,3.1753;5.0866,.2522,-.9865;5.3332,.372,-.0666;-3.8248,.1248,-.6724;-3.4693,-.7699,-.6991;1.1729,-2.4418,-.0712; 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 656.4214395054 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 1.895e-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 0.030 sec Total time needed 0.044 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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