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:.3997,.8068,-.3028;-.4478,-.0264,-1.0844;.0657,2.1267,-.5167;.3131,.4332,1.0181;1.8218,.5993,-.7341;-2.0184,.0539,-.5949;2.432,-.3027,-.4437;1.5117,-3.968,-.8293;-3.3739,3.3315,-.7547;-2.9888,-.2114,3.0031;3.16,-1.275,-.1024;3.4421,-1.2367,.8178;-2.8403,.319,-.1077;-2.9023,1.3529,-.1568;2.8365,-2.2008,-.2933;-2.7246,.0283,.8742;-2.8273,2.8194,-.1513;-1.9149,3.1124,-.2658;2.3915,-3.7187,-.5322;3.0101,-4.3329,-.9407;-2.3989,-.3904,2.2655;-1.5065,-.1502,2.5354;2.0927,1.0133,-1.5609; 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 663.7952039709 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 1.859e-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 0.024 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:.3997,.8068,-.3028;-.4478,-.0264,-1.0844;.0657,2.1267,-.5167;.3131,.4332,1.0181;1.8218,.5993,-.7341;-2.0184,.0539,-.5949;2.432,-.3027,-.4437;1.5117,-3.968,-.8293;-3.3739,3.3315,-.7547;-2.9888,-.2114,3.0031;3.16,-1.275,-.1024;3.4421,-1.2367,.8178;-2.8403,.319,-.1077;-2.9023,1.3529,-.1568;2.8365,-2.2008,-.2933;-2.7246,.0283,.8742;-2.8273,2.8194,-.1513;-1.9149,3.1124,-.2658;2.3915,-3.7187,-.5322;3.0101,-4.3329,-.9407;-2.3989,-.3904,2.2655;-1.5065,-.1502,2.5354;2.0927,1.0133,-1.5609; -782.04781639 663.79520397 -1445.84302036 -2393.14522954 947.30220918 -1559.37012312 777.32230673 2.00607922 46.000014234421 46.000014234421 92.000028468843 -49.268914220203 -4.186969993240 -53.455884213443 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 -685.5737 -685.2077 -685.1979 -535.9571 -535.1854 -535.0168 -535.0159 -535.0059 -534.6582 -196.0157 -39.3925 -38.1066 -38.0206 -36.4247 -35.6111 -35.0244 -34.8552 -34.8315 -34.4471 -21.9287 -21.7949 -21.7538 -21.3995 -20.9754 -20.8318 -20.7925 -20.4820 -19.7977 -19.0269 -18.7621 -17.8668 -17.4980 -16.7160 -16.6471 -16.4978 -16.4101 -16.1635 -15.8761 -15.6907 -15.5014 -15.1369 -15.0264 -14.8085 -14.7672 -14.6789 -14.4288 -0.8784 -0.6535 -0.2047 0.0972 0.7311 1.6891 1.8427 1.9344 2.0751 3.8934 4.1657 4.5636 4.6207 5.3225 5.8324 5.8695 7.1067 8.0365 8.7846 10.1966 11.3038 16.7136 17.6854 17.8566 18.8279 18.9326 19.1792 19.3994 20.3894 20.8604 21.0582 21.5486 21.9258 22.0826 22.5363 22.7341 22.8659 23.1334 23.6885 24.6759 25.1423 26.1255 26.3670 26.6034 27.1785 27.4379 27.6158 28.0009 28.2928 28.6929 28.9341 29.2241 29.3978 29.6272 30.2181 30.3357 30.7620 31.0783 31.3332 31.7771 32.4769 33.0365 33.6566 34.1496 34.7914 35.3416 36.6453 38.3152 38.8402 41.6968 42.0274 42.2627 42.8143 43.1791 43.2280 43.6680 43.7241 43.8957 43.9383 43.9704 44.0361 44.1770 44.3454 44.5602 44.7824 45.1670 45.2629 45.4319 45.6979 45.8505 46.1669 47.2189 48.0817 48.7194 48.8335 49.1131 49.8490 52.7241 56.6397 60.9452 61.2019 61.3424 61.4792 62.7770 63.9662 64.7209 65.9812 67.7311 68.2873 68.3993 68.7050 69.4772 72.4543 73.5498 74.6048 77.6947 78.3743 84.1503 85.1798 85.8151 267.0779 683.4563 683.5810 687.0919 689.1970 692.8045 693.5243 886.4266 887.3614 895.7766 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 0.750401 -0.405608 -0.368437 -0.370110 -0.759473 0.518108 0.550145 0.460488 0.471366 0.470554 -0.871917 0.472587 -0.856245 0.511940 0.500458 0.515306 -0.837275 0.480542 -0.830125 0.463765 -0.831672 0.474007 0.491194 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 4.2496 9.4056 9.3684 9.3701 8.7595 0.4819 0.4499 0.5395 0.5286 0.5294 8.8719 0.5274 8.8562 0.4881 0.4995 0.4847 8.8373 0.5195 8.8301 0.5362 8.8317 0.5260 0.5088 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 0.7504 -0.4056 -0.3684 -0.3701 -0.7595 0.5181 0.5501 0.4605 0.4714 0.4706 -0.8719 0.4726 -0.8562 0.5119 0.5005 0.5153 -0.8373 0.4805 -0.8301 0.4638 -0.8317 0.4740 0.4912 3.5834 1.0097 1.0450 1.0383 1.8833 0.7555 0.7014 0.7713 0.7630 0.7635 1.7045 0.7622 1.7568 0.7617 0.7747 0.7583 1.7394 0.7676 1.7241 0.7683 1.7395 0.7678 0.7444 3.5834 1.0097 1.0450 1.0383 1.8833 0.7555 0.7014 0.7713 0.7630 0.7635 1.7045 0.7622 1.7568 0.7617 0.7747 0.7583 1.7394 0.7676 1.7241 0.7683 1.7395 0.7678 0.7444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8283 0.9707 0.9780 0.7264 0.1384 0.3878 0.7308 0.6121 0.3025 0.7697 0.7603 0.7604 0.7585 0.5945 0.5295 0.5393 0.2295 0.1757 0.2168 0.7260 0.7671 0.7436 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 -0.007543153 -781.983613174453 -1.71832 1.63548 -0.08284 -7.60907 6.50500 -1.10407 2.21862 -2.13989 0.07873 1.10997 2.82132 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:.4001,.8071,-.3031;-.4472,-.0256,-1.0853;.0665,2.1274,-.517;.3117,.4335,1.0178;1.8224,.5986,-.7333;-2.0182,.0557,-.5952;2.4319,-.303,-.4414;1.5131,-3.9696,-.8306;-3.3753,3.3293,-.7574;-2.9896,-.2081,3.0029;3.1612,-1.2759,-.1028;3.4447,-1.237,.8166;-2.8399,.3194,-.107;-2.9029,1.3534,-.1535;2.8367,-2.2014,-.293;-2.724,.0256,.8741;-2.8288,2.8194,-.152;-1.9166,3.1138,-.2651;2.3911,-3.719,-.5332;3.0086,-4.3318,-.9413;-2.3994,-.3897,2.2661;-1.5067,-.1513,2.5367;2.0943,1.0125,-1.5601; 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 663.7392469772 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 1.858e-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 0.015 sec Total time needed 0.022 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:.4001,.8071,-.3031;-.4472,-.0256,-1.0853;.0665,2.1274,-.517;.3117,.4335,1.0178;1.8224,.5986,-.7333;-2.0182,.0557,-.5952;2.4319,-.303,-.4414;1.5131,-3.9696,-.8306;-3.3753,3.3293,-.7574;-2.9896,-.2081,3.0029;3.1612,-1.2759,-.1028;3.4447,-1.237,.8166;-2.8399,.3194,-.107;-2.9029,1.3534,-.1535;2.8367,-2.2014,-.293;-2.724,.0256,.8741;-2.8288,2.8194,-.152;-1.9166,3.1138,-.2651;2.3911,-3.719,-.5332;3.0086,-4.3318,-.9413;-2.3994,-.3897,2.2661;-1.5067,-.1513,2.5367;2.0943,1.0125,-1.5601; -782.04778630 663.73924698 -1445.78703328 -2393.03221597 947.24518269 -1559.37558551 777.32779921 2.00607207 46.000014614198 46.000014614198 92.000029228395 -49.269668532285 -4.187016020421 -53.456684552706 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 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-17.5005 -16.7162 -16.6480 -16.4972 -16.4101 -16.1636 -15.8739 -15.6901 -15.5010 -15.1339 -15.0268 -14.8089 -14.7676 -14.6795 -14.4340 -0.8778 -0.6461 -0.2065 0.1004 0.7344 1.6897 1.8410 1.9487 2.0737 3.8949 4.1617 4.5666 4.6182 5.3260 5.8385 5.8721 7.1115 8.0331 8.7850 10.1950 11.3034 16.7149 17.6898 17.8655 18.8309 18.9309 19.1765 19.3971 20.3844 20.8565 21.0609 21.5519 21.9256 22.0804 22.5551 22.7511 22.8685 23.1305 23.6896 24.6733 25.1419 26.1267 26.3680 26.6010 27.1810 27.4410 27.6211 27.9998 28.2977 28.6946 28.9337 29.2261 29.3997 29.6286 30.2221 30.3359 30.7615 31.0886 31.3357 31.7817 32.4761 33.0385 33.6544 34.1509 34.7861 35.3408 36.6386 38.3165 38.8383 41.6958 42.0283 42.2645 42.8120 43.1749 43.2287 43.6693 43.7243 43.8951 43.9381 43.9704 44.0364 44.1735 44.3378 44.5480 44.7787 45.1660 45.2620 45.4296 45.6931 45.8515 46.1713 47.2171 48.0797 48.7125 48.8326 49.1072 49.8524 52.7277 56.6405 60.9387 61.1980 61.3893 61.4715 62.7703 63.9592 64.7410 65.9851 67.7382 68.2995 68.4517 68.7008 69.4712 72.4628 73.5595 74.6317 77.6945 78.3651 84.1521 85.1804 85.8089 267.0739 683.4654 683.5809 687.0896 689.1958 692.8098 693.5266 886.4286 887.3606 895.7757 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 0.750619 -0.405531 -0.368617 -0.370249 -0.759589 0.518112 0.550136 0.460480 0.471423 0.470564 -0.871894 0.472509 -0.856492 0.512069 0.500523 0.515453 -0.837260 0.480586 -0.830197 0.463699 -0.831708 0.474060 0.491305 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 4.2494 9.4055 9.3686 9.3702 8.7596 0.4819 0.4499 0.5395 0.5286 0.5294 8.8719 0.5275 8.8565 0.4879 0.4995 0.4845 8.8373 0.5194 8.8302 0.5363 8.8317 0.5259 0.5087 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 0.7506 -0.4055 -0.3686 -0.3702 -0.7596 0.5181 0.5501 0.4605 0.4714 0.4706 -0.8719 0.4725 -0.8565 0.5121 0.5005 0.5155 -0.8373 0.4806 -0.8302 0.4637 -0.8317 0.4741 0.4913 3.5832 1.0098 1.0448 1.0381 1.8831 0.7555 0.7014 0.7713 0.7630 0.7635 1.7046 0.7623 1.7565 0.7616 0.7746 0.7581 1.7394 0.7675 1.7241 0.7683 1.7395 0.7677 0.7443 3.5832 1.0098 1.0448 1.0381 1.8831 0.7555 0.7014 0.7713 0.7630 0.7635 1.7046 0.7623 1.7565 0.7616 0.7746 0.7581 1.7394 0.7675 1.7241 0.7683 1.7395 0.7677 0.7443 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8285 0.9707 0.9778 0.7263 0.1384 0.3879 0.7307 0.6121 0.3025 0.7698 0.7602 0.7604 0.7586 0.5947 0.5293 0.5392 0.2294 0.1755 0.2167 0.7261 0.7672 0.7436 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 -0.007541640 -781.983620607445 -1.71845 1.63571 -0.08274 -7.61371 6.50958 -1.10413 2.22376 -2.14207 0.08168 1.11024 2.82200 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:.4009,.8072,-.3031;-.4461,-.0243,-1.0866;.0684,2.1282,-.5162;.3109,.4331,1.0177;1.8236,.5979,-.7325;-2.0176,.0548,-.5936;2.4328,-.3036,-.4416;1.5137,-3.972,-.833;-3.3791,3.3256,-.7612;-2.991,-.2038,3.0027;3.1627,-1.2774,-.1025;3.4481,-1.2373,.8159;-2.8387,.3202,-.1055;-2.9017,1.354,-.1558;2.8372,-2.2025,-.292;-2.7221,.0294,.8766;-2.8327,2.8193,-.1528;-1.9212,3.1168,-.2634;2.3901,-3.7196,-.5348;3.0074,-4.3311,-.9429;-2.4007,-.3897,2.2671;-1.5074,-.1543,2.5388;2.0962,1.0125,-1.5586; 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 663.6081978533 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 1.860e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.071 sec Total time needed 0.089 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:.4009,.8072,-.3031;-.4461,-.0243,-1.0866;.0684,2.1282,-.5162;.3109,.4331,1.0177;1.8236,.5979,-.7325;-2.0176,.0548,-.5936;2.4328,-.3036,-.4416;1.5137,-3.972,-.833;-3.3791,3.3256,-.7612;-2.991,-.2038,3.0027;3.1627,-1.2774,-.1025;3.4481,-1.2373,.8159;-2.8387,.3202,-.1055;-2.9017,1.354,-.1558;2.8372,-2.2025,-.292;-2.7221,.0294,.8766;-2.8327,2.8193,-.1528;-1.9212,3.1168,-.2634;2.3901,-3.7196,-.5348;3.0074,-4.3311,-.9429;-2.4007,-.3897,2.2671;-1.5074,-.1543,2.5388;2.0962,1.0125,-1.5586; -782.04771739 663.60819785 -1445.65591524 -2392.77129504 947.11537979 -1559.37753563 777.32981824 2.00606937 46.000015036855 46.000015036855 92.000030073711 -49.269948891936 -4.187008267409 -53.456957159345 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 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-17.8652 -17.4985 -16.7161 -16.6483 -16.4961 -16.4083 -16.1641 -15.8712 -15.6878 -15.4981 -15.1302 -15.0234 -14.8146 -14.7716 -14.6796 -14.4314 -0.8784 -0.6403 -0.2117 0.1031 0.7379 1.6882 1.8378 1.9580 2.0661 3.8965 4.1588 4.5674 4.6180 5.3244 5.8457 5.8735 7.1088 8.0294 8.7886 10.1925 11.3021 16.7153 17.6899 17.8771 18.8359 18.9301 19.1804 19.3988 20.3774 20.8508 21.0617 21.5566 21.9246 22.0737 22.5696 22.7664 22.8731 23.1304 23.6899 24.6677 25.1423 26.1257 26.3681 26.6090 27.1793 27.4376 27.6253 28.0050 28.2916 28.6989 28.9351 29.2326 29.4036 29.6337 30.2256 30.3381 30.7602 31.0890 31.3393 31.7802 32.4762 33.0383 33.6482 34.1477 34.7690 35.3257 36.6338 38.3050 38.8381 41.6963 42.0286 42.2673 42.8091 43.1741 43.2311 43.6710 43.7210 43.8928 43.9293 43.9655 44.0268 44.1754 44.3401 44.5440 44.7785 45.1660 45.2614 45.4293 45.6877 45.8563 46.1754 47.2152 48.0785 48.7187 48.8353 49.1011 49.8533 52.7315 56.6337 60.9353 61.1921 61.4189 61.4580 62.7680 63.9560 64.7553 65.9825 67.7429 68.3003 68.4888 68.6924 69.4625 72.4678 73.5587 74.6652 77.6912 78.3483 84.1553 85.1779 85.7995 267.0700 683.4714 683.5756 687.1023 689.1963 692.8322 693.5193 886.4283 887.3582 895.7749 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 0.750822 -0.405433 -0.368833 -0.370411 -0.759586 0.518037 0.550039 0.460376 0.471501 0.470566 -0.872044 0.472461 -0.856579 0.512023 0.500548 0.515381 -0.836918 0.480576 -0.830062 0.463499 -0.831386 0.474067 0.491355 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 4.2492 9.4054 9.3688 9.3704 8.7596 0.4820 0.4500 0.5396 0.5285 0.5294 8.8720 0.5275 8.8566 0.4880 0.4995 0.4846 8.8369 0.5194 8.8301 0.5365 8.8314 0.5259 0.5086 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 0.7508 -0.4054 -0.3688 -0.3704 -0.7596 0.5180 0.5500 0.4604 0.4715 0.4706 -0.8720 0.4725 -0.8566 0.5120 0.5005 0.5154 -0.8369 0.4806 -0.8301 0.4635 -0.8314 0.4741 0.4914 3.5830 1.0100 1.0444 1.0379 1.8832 0.7556 0.7016 0.7713 0.7629 0.7635 1.7044 0.7623 1.7562 0.7615 0.7745 0.7581 1.7399 0.7674 1.7242 0.7684 1.7399 0.7677 0.7443 3.5830 1.0100 1.0444 1.0379 1.8832 0.7556 0.7016 0.7713 0.7629 0.7635 1.7044 0.7623 1.7562 0.7615 0.7745 0.7581 1.7399 0.7674 1.7242 0.7684 1.7399 0.7677 0.7443 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8289 0.9709 0.9777 0.7258 0.1382 0.3884 0.7307 0.6124 0.3021 0.7700 0.7601 0.7604 0.7586 0.5949 0.5291 0.5388 0.2296 0.1752 0.2171 0.7265 0.7674 0.7437 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 -0.007538393 -781.983621667212 -1.72221 1.63820 -0.08400 -7.61450 6.51669 -1.09780 2.22356 -2.14188 0.08167 1.10404 2.80624 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:.4014,.8072,-.3028;-.4449,-.0238,-1.0871;.0698,2.1285,-.5158;.3104,.433,1.018;1.8246,.5976,-.7311;-2.0171,.0565,-.5935;2.4333,-.3035,-.4409;1.5131,-3.9734,-.8353;-3.3822,3.3222,-.7653;-2.9926,-.1987,3.0026;3.164,-1.2785,-.1026;3.4514,-1.2385,.8153;-2.8378,.3206,-.1043;-2.902,1.3547,-.1526;2.838,-2.2031,-.2922;-2.721,.0273,.8773;-2.8354,2.8195,-.1543;-1.9245,3.1193,-.264;2.3895,-3.7204,-.5364;3.0075,-4.3315,-.945;-2.4019,-.3888,2.2684;-1.5083,-.1554,2.5407;2.0981,1.0127,-1.5567; 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 663.4880498441 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 1.861e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.034 sec Total time needed 0.047 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:.4014,.8072,-.3028;-.4449,-.0238,-1.0871;.0698,2.1285,-.5158;.3104,.433,1.018;1.8246,.5976,-.7311;-2.0171,.0565,-.5935;2.4333,-.3035,-.4409;1.5131,-3.9734,-.8353;-3.3822,3.3222,-.7653;-2.9926,-.1987,3.0026;3.164,-1.2785,-.1026;3.4514,-1.2385,.8153;-2.8378,.3206,-.1043;-2.902,1.3547,-.1526;2.838,-2.2031,-.2922;-2.721,.0273,.8773;-2.8354,2.8195,-.1543;-1.9245,3.1193,-.264;2.3895,-3.7204,-.5364;3.0075,-4.3315,-.945;-2.4019,-.3888,2.2684;-1.5083,-.1554,2.5407;2.0981,1.0127,-1.5567; -782.04767560 663.48804984 -1445.53572544 -2392.53640449 947.00067905 -1559.37582000 777.32814440 2.00607148 46.000015237245 46.000015237245 92.000030474491 -49.269729458873 -4.186962096017 -53.456691554889 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 -685.5671 -685.1958 -685.1923 -535.9485 -535.1921 -535.0299 -535.0260 -534.9929 -534.6450 -196.0138 -39.3829 -38.0984 -38.0079 -36.4177 -35.6076 -35.0359 -34.8633 -34.8390 -34.4576 -21.9232 -21.7966 -21.7483 -21.3975 -20.9789 -20.8366 -20.8049 -20.4856 -19.7895 -19.0188 -18.7513 -17.8650 -17.4948 -16.7167 -16.6479 -16.4954 -16.4062 -16.1633 -15.8694 -15.6854 -15.4950 -15.1277 -15.0200 -14.8174 -14.7734 -14.6786 -14.4268 -0.8800 -0.6403 -0.2159 0.1030 0.7397 1.6862 1.8354 1.9563 2.0605 3.8981 4.1570 4.5685 4.6155 5.3256 5.8489 5.8758 7.1095 8.0260 8.7936 10.1932 11.3035 16.7168 17.6955 17.8910 18.8383 18.9295 19.1808 19.4003 20.3721 20.8429 21.0621 21.5572 21.9222 22.0706 22.5704 22.7662 22.8726 23.1263 23.6898 24.6639 25.1437 26.1271 26.3674 26.6116 27.1809 27.4409 27.6253 28.0031 28.2931 28.6994 28.9335 29.2340 29.4050 29.6356 30.2276 30.3383 30.7594 31.0906 31.3425 31.7832 32.4752 33.0406 33.6431 34.1463 34.7580 35.3184 36.6248 38.3053 38.8385 41.6965 42.0306 42.2685 42.8097 43.1671 43.2327 43.6725 43.7214 43.8916 43.9257 43.9639 44.0247 44.1765 44.3469 44.5483 44.7800 45.1670 45.2610 45.4284 45.6819 45.8581 46.1785 47.2168 48.0789 48.7130 48.8387 49.1010 49.8573 52.7333 56.6249 60.9363 61.1870 61.4104 61.4464 62.7716 63.9593 64.7604 65.9866 67.7479 68.2944 68.4777 68.6862 69.4572 72.4634 73.5649 74.6877 77.6881 78.3411 84.1643 85.1782 85.7959 267.0698 683.4673 683.5711 687.1011 689.1933 692.8389 693.5163 886.4303 887.3599 895.7785 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 0.750856 -0.405308 -0.368859 -0.370476 -0.759573 0.518032 0.549974 0.460355 0.471571 0.470585 -0.872188 0.472395 -0.856867 0.512128 0.500504 0.515507 -0.836745 0.480585 -0.830108 0.463420 -0.831305 0.474127 0.491390 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 4.2491 9.4053 9.3689 9.3705 8.7596 0.4820 0.4500 0.5396 0.5284 0.5294 8.8722 0.5276 8.8569 0.4879 0.4995 0.4845 8.8367 0.5194 8.8301 0.5366 8.8313 0.5259 0.5086 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 0.7509 -0.4053 -0.3689 -0.3705 -0.7596 0.5180 0.5500 0.4604 0.4716 0.4706 -0.8722 0.4724 -0.8569 0.5121 0.5005 0.5155 -0.8367 0.4806 -0.8301 0.4634 -0.8313 0.4741 0.4914 3.5831 1.0102 1.0443 1.0378 1.8832 0.7556 0.7017 0.7714 0.7628 0.7634 1.7042 0.7624 1.7558 0.7614 0.7746 0.7579 1.7401 0.7673 1.7240 0.7685 1.7401 0.7676 0.7442 3.5831 1.0102 1.0443 1.0378 1.8832 0.7556 0.7017 0.7714 0.7628 0.7634 1.7042 0.7624 1.7558 0.7614 0.7746 0.7579 1.7401 0.7673 1.7240 0.7685 1.7401 0.7676 0.7442 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8292 0.9712 0.9777 0.7253 0.1381 0.3890 0.7306 0.6125 0.3017 0.7700 0.7601 0.7604 0.7587 0.5952 0.5288 0.5384 0.2296 0.1750 0.2172 0.7268 0.7675 0.7437 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 -0.007535456 -781.983624228233 -1.72757 1.63939 -0.08817 -7.61557 6.52178 -1.09379 2.22087 -2.13970 0.08117 1.10034 2.79684 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:.4014,.8072,-.3028;-.4449,-.0238,-1.0871;.0698,2.1285,-.5158;.3104,.433,1.018;1.8246,.5976,-.7311;-2.0171,.0565,-.5935;2.4333,-.3035,-.4409;1.5131,-3.9734,-.8353;-3.3822,3.3222,-.7653;-2.9926,-.1987,3.0026;3.164,-1.2785,-.1026;3.4514,-1.2385,.8153;-2.8378,.3206,-.1043;-2.902,1.3547,-.1526;2.838,-2.2031,-.2922;-2.721,.0273,.8773;-2.8354,2.8195,-.1543;-1.9245,3.1193,-.264;2.3895,-3.7204,-.5364;3.0075,-4.3315,-.945;-2.4019,-.3888,2.2684;-1.5083,-.1554,2.5407;2.0981,1.0127,-1.5567; 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 663.4880498441 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 1.861e-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 0.012 sec Total time needed 0.246 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:.4014,.8072,-.3028;-.4449,-.0238,-1.0871;.0698,2.1285,-.5158;.3104,.433,1.018;1.8246,.5976,-.7311;-2.0171,.0565,-.5935;2.4333,-.3035,-.4409;1.5131,-3.9734,-.8353;-3.3822,3.3222,-.7653;-2.9926,-.1987,3.0026;3.164,-1.2785,-.1026;3.4514,-1.2385,.8153;-2.8378,.3206,-.1043;-2.902,1.3547,-.1526;2.838,-2.2031,-.2922;-2.721,.0273,.8773;-2.8354,2.8195,-.1543;-1.9245,3.1193,-.264;2.3895,-3.7204,-.5364;3.0075,-4.3315,-.945;-2.4019,-.3888,2.2684;-1.5083,-.1554,2.5407;2.0981,1.0127,-1.5567; -782.04767015 663.48804984 -1445.53572000 -2392.53609183 947.00037184 -1559.37544607 777.32777592 2.00607195 46.000015237165 46.000015237165 92.000030474330 -49.269719500249 -4.186961709487 -53.456681209736 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 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-17.4945 -16.7167 -16.6478 -16.4953 -16.4060 -16.1631 -15.8693 -15.6853 -15.4946 -15.1274 -15.0201 -14.8176 -14.7736 -14.6787 -14.4261 -0.8801 -0.6401 -0.2159 0.1030 0.7398 1.6861 1.8353 1.9565 2.0605 3.8981 4.1570 4.5685 4.6156 5.3257 5.8490 5.8759 7.1095 8.0258 8.7936 10.1933 11.3036 16.7168 17.6954 17.8910 18.8383 18.9296 19.1809 19.4003 20.3721 20.8429 21.0624 21.5571 21.9221 22.0706 22.5707 22.7664 22.8726 23.1262 23.6900 24.6638 25.1437 26.1271 26.3673 26.6116 27.1808 27.4408 27.6256 28.0034 28.2931 28.6996 28.9336 29.2342 29.4050 29.6357 30.2278 30.3384 30.7595 31.0908 31.3427 31.7833 32.4752 33.0406 33.6431 34.1464 34.7580 35.3185 36.6249 38.3053 38.8384 41.6966 42.0307 42.2686 42.8096 43.1672 43.2326 43.6728 43.7214 43.8916 43.9255 43.9638 44.0246 44.1766 44.3475 44.5489 44.7802 45.1668 45.2609 45.4285 45.6820 45.8581 46.1785 47.2169 48.0788 48.7130 48.8388 49.1009 49.8575 52.7333 56.6247 60.9361 61.1869 61.4110 61.4462 62.7716 63.9593 64.7608 65.9866 67.7479 68.2943 68.4782 68.6860 69.4570 72.4638 73.5649 74.6877 77.6879 78.3409 84.1644 85.1784 85.7961 267.0700 683.4684 683.5712 687.1007 689.1931 692.8393 693.5162 886.4305 887.3608 895.7791 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 0.750856 -0.405309 -0.368844 -0.370474 -0.759609 0.518029 0.549976 0.460343 0.471574 0.470587 -0.872166 0.472387 -0.856856 0.512127 0.500496 0.515505 -0.836753 0.480587 -0.830082 0.463407 -0.831311 0.474130 0.491401 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 4.2491 9.4053 9.3688 9.3705 8.7596 0.4820 0.4500 0.5397 0.5284 0.5294 8.8722 0.5276 8.8569 0.4879 0.4995 0.4845 8.8368 0.5194 8.8301 0.5366 8.8313 0.5259 0.5086 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 0.7509 -0.4053 -0.3688 -0.3705 -0.7596 0.5180 0.5500 0.4603 0.4716 0.4706 -0.8722 0.4724 -0.8569 0.5121 0.5005 0.5155 -0.8368 0.4806 -0.8301 0.4634 -0.8313 0.4741 0.4914 3.5831 1.0102 1.0443 1.0378 1.8831 0.7556 0.7017 0.7714 0.7628 0.7634 1.7043 0.7624 1.7558 0.7614 0.7746 0.7579 1.7400 0.7673 1.7240 0.7685 1.7401 0.7676 0.7442 3.5831 1.0102 1.0443 1.0378 1.8831 0.7556 0.7017 0.7714 0.7628 0.7634 1.7043 0.7624 1.7558 0.7614 0.7746 0.7579 1.7400 0.7673 1.7240 0.7685 1.7401 0.7676 0.7442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8292 0.9712 0.9777 0.7253 0.1381 0.3890 0.7306 0.6125 0.3017 0.7700 0.7601 0.7604 0.7587 0.5952 0.5289 0.5384 0.2296 0.1750 0.2172 0.7268 0.7675 0.7437 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 -0.007535456 -781.983618780108 -1.72757 1.63934 -0.08822 -7.61557 6.52184 -1.09374 2.22087 -2.13968 0.08118 1.10029 2.79671