Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7421,1.2723,1.5569;1.2971,.4573,1.9009;1.2411,1.6541,.7011;2.4139,-1.0319,1.327;.0891,2.4225,-2.3397;-.6053,1.7684,-2.1615;-1.3949,.0056,.7868;-.1373,.8829,1.2577;-.3482,3.2757,-2.3417;-2.238,.3269,1.1195;1.9825,-.8188,2.168;1.2529,-1.474,2.2671;2.4538,-.8124,-.7051;1.5096,-.9425,-.8898;2.932,-1.3403,-1.347;1.9339,2.0039,-.4796;2.3831,1.1882,-.7523;1.2945,2.2231,-1.2044;-.3003,-2.2679,2.1925;-.8535,-1.5769,1.7952;-.3944,-3.0225,1.6079;-1.5218,-.4466,-.62;-.253,-.943,-.9944;-2.4747,-1.4278,-.7416;-1.8421,.6461,-1.4506; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 819.9486667772 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 1.935e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7421,1.2723,1.5569;1.2971,.4573,1.9009;1.2411,1.6541,.7011;2.4139,-1.0319,1.327;.0891,2.4225,-2.3397;-.6053,1.7684,-2.1615;-1.3949,.0056,.7868;-.1373,.8829,1.2577;-.3482,3.2757,-2.3417;-2.238,.3269,1.1195;1.9825,-.8188,2.168;1.2529,-1.474,2.2671;2.4538,-.8124,-.7051;1.5096,-.9425,-.8898;2.932,-1.3403,-1.347;1.9339,2.0039,-.4796;2.3831,1.1882,-.7523;1.2945,2.2231,-1.2044;-.3003,-2.2679,2.1925;-.8535,-1.5769,1.7952;-.3944,-3.0225,1.6079;-1.5218,-.4466,-.62;-.253,-.943,-.9944;-2.4747,-1.4278,-.7416;-1.8421,.6461,-1.4506; -857.98351290 819.94866678 -1677.93217968 -2823.00614939 1145.07396971 -1710.77315941 852.78964651 2.00609044 51.000083386043 51.000083386043 102.000166772086 -54.238056699067 -4.637759229964 -58.875815929031 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-530.8599 -530.8411 -530.8060 -530.6876 -192.0735 -35.5768 -34.3982 -34.0844 -32.3588 -31.2550 -31.0703 -30.8794 -30.6177 -30.5544 -30.3076 -17.7819 -17.7309 -17.4526 -17.1338 -16.8295 -16.7784 -16.7428 -16.4241 -15.8984 -15.1724 -15.0795 -14.0578 -13.5534 -13.3532 -13.1392 -12.8994 -12.7965 -12.6965 -12.4745 -12.2732 -12.0166 -11.9340 -11.3631 -11.2695 -11.0877 -10.7832 -10.6968 -10.5565 -10.4965 -10.3635 2.2171 3.1452 3.2868 3.9274 4.8727 5.4583 5.9915 6.2196 6.6002 6.9789 7.7165 8.0885 8.4160 8.8592 9.1209 9.5397 9.9933 10.9624 11.9683 12.8943 13.8438 15.1751 20.4170 20.9163 22.2804 22.4273 22.8179 23.2003 24.1120 24.2934 24.5208 24.7445 25.2501 25.5305 25.8195 26.1882 26.4444 26.6393 26.9361 27.2045 27.8538 28.3009 28.9671 29.2918 29.5437 30.0475 30.7912 31.0811 31.6020 31.7324 31.8985 32.0798 32.5048 32.8208 33.1379 33.3496 33.6593 34.0478 34.3143 34.8087 35.2663 35.3587 35.5930 36.0132 36.3752 36.6799 37.0005 37.8070 37.9182 38.6605 39.3929 40.6234 41.3918 41.8672 45.4421 45.9677 46.2409 46.4958 46.8882 47.1916 47.4782 47.5761 47.6688 47.7569 47.8520 47.9338 47.9680 48.0996 48.2063 48.4056 48.5621 48.6366 48.7976 49.0526 49.1207 49.5536 49.8229 50.2434 50.8344 51.5478 51.7266 52.2872 52.5804 53.1654 53.4441 54.3802 55.8110 56.4019 61.3925 65.5505 66.7619 67.2035 67.7245 67.9242 68.1246 68.4773 68.8816 70.1656 71.8171 72.4730 72.6303 73.9831 74.0602 74.5791 75.4667 77.4322 78.8876 83.3911 87.7796 88.9951 89.3414 270.7961 688.2734 689.9149 690.6780 692.6949 693.9084 695.5141 697.8718 890.3407 891.3912 899.3482 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F -0.893949 0.488210 0.496162 0.448024 -0.862353 0.474119 -0.775474 0.497262 0.432401 0.451481 -0.880156 0.464148 -0.873730 0.464567 0.438473 -0.893169 0.452279 0.472604 -0.855628 0.463156 0.433792 0.728806 -0.411128 -0.359997 -0.399901 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8939 0.5118 0.5038 0.5520 8.8624 0.5259 8.7755 0.5027 0.5676 0.5485 8.8802 0.5359 8.8737 0.5354 0.5615 8.8932 0.5477 0.5274 8.8556 0.5368 0.5662 4.2712 9.4111 9.3600 9.3999 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8939 0.4882 0.4962 0.4480 -0.8624 0.4741 -0.7755 0.4973 0.4324 0.4515 -0.8802 0.4641 -0.8737 0.4646 0.4385 -0.8932 0.4523 0.4726 -0.8556 0.4632 0.4338 0.7288 -0.4111 -0.3600 -0.3999 1.6875 0.7879 0.7758 0.8101 1.6807 0.7907 1.8719 0.7802 0.7945 0.7751 1.6938 0.8092 1.6767 0.8010 0.7910 1.6805 0.8083 0.8033 1.6864 0.7993 0.7939 3.6124 0.9925 1.0532 1.0166 1.6875 0.7879 0.7758 0.8101 1.6807 0.7907 1.8719 0.7802 0.7945 0.7751 1.6938 0.8092 1.6767 0.8010 0.7910 1.6805 0.8083 0.8033 1.6864 0.7993 0.7939 3.6124 0.9925 1.0532 1.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5283 0.4984 0.5856 0.2599 0.2765 0.7268 0.6851 0.7947 0.1688 0.1865 0.7673 0.7797 0.6567 0.1511 0.6878 0.7896 0.1015 0.7164 0.6327 0.6981 0.7937 0.8469 1.0206 0.8793 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010446616 -857.902068933144 14.87830 -14.26999 0.60832 4.51825 -4.37170 0.14655 7.19845 -7.51031 -0.31186 0.69913 1.77705 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7422,1.2724,1.5567;1.2974,.4575,1.9005;1.241,1.6542,.7006;2.4137,-1.0321,1.3269;.0889,2.4232,-2.3396;-.6049,1.7683,-2.1616;-1.3947,.0055,.7864;-.1372,.8828,1.2576;-.3489,3.2761,-2.3395;-2.2379,.3267,1.1191;1.9825,-.8187,2.1679;1.2528,-1.4739,2.2674;2.4539,-.8124,-.7053;1.5097,-.9426,-.8899;2.9321,-1.3407,-1.3468;1.934,2.0039,-.4798;2.383,1.1879,-.7524;1.2946,2.2231,-1.2047;-.3007,-2.267,2.1931;-.8538,-1.577,1.7939;-.3947,-3.0231,1.6101;-1.5217,-.4467,-.6204;-.2528,-.943,-.995;-2.4746,-1.4279,-.7419;-1.8421,.646,-1.4509; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 819.9410218992 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 1.934e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7422,1.2724,1.5567;1.2974,.4575,1.9005;1.241,1.6542,.7006;2.4137,-1.0321,1.3269;.0889,2.4232,-2.3396;-.6049,1.7683,-2.1616;-1.3947,.0055,.7864;-.1372,.8828,1.2576;-.3489,3.2761,-2.3395;-2.2379,.3267,1.1191;1.9825,-.8187,2.1679;1.2528,-1.4739,2.2674;2.4539,-.8124,-.7053;1.5097,-.9426,-.8899;2.9321,-1.3407,-1.3468;1.934,2.0039,-.4798;2.383,1.1879,-.7524;1.2946,2.2231,-1.2047;-.3007,-2.267,2.1931;-.8538,-1.577,1.7939;-.3947,-3.0231,1.6101;-1.5217,-.4467,-.6204;-.2528,-.943,-.995;-2.4746,-1.4279,-.7419;-1.8421,.646,-1.4509; -857.98350834 819.94102190 -1677.92453024 -2822.99004233 1145.06551209 -1710.77294917 852.78944083 2.00609068 51.000083071298 51.000083071298 102.000166142595 -54.238054221549 -4.637760407222 -58.875814628771 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-530.8599 -530.8413 -530.8065 -530.6864 -192.0741 -35.5772 -34.3985 -34.0847 -32.3588 -31.2556 -31.0705 -30.8793 -30.6180 -30.5547 -30.3078 -17.7823 -17.7307 -17.4525 -17.1344 -16.8293 -16.7783 -16.7428 -16.4246 -15.8987 -15.1728 -15.0799 -14.0578 -13.5534 -13.3532 -13.1395 -12.9002 -12.7965 -12.6970 -12.4744 -12.2739 -12.0169 -11.9343 -11.3633 -11.2698 -11.0882 -10.7834 -10.6969 -10.5565 -10.4969 -10.3636 2.2168 3.1449 3.2866 3.9267 4.8727 5.4581 5.9904 6.2201 6.5998 6.9791 7.7165 8.0879 8.4152 8.8587 9.1209 9.5403 9.9929 10.9637 11.9685 12.8940 13.8441 15.1752 20.4167 20.9155 22.2803 22.4273 22.8176 23.1988 24.1118 24.2928 24.5217 24.7454 25.2504 25.5316 25.8196 26.1883 26.4439 26.6384 26.9367 27.2046 27.8523 28.2999 28.9662 29.2922 29.5438 30.0472 30.7922 31.0816 31.6026 31.7319 31.8983 32.0772 32.5026 32.8213 33.1381 33.3493 33.6588 34.0482 34.3140 34.8078 35.2658 35.3590 35.5942 36.0126 36.3749 36.6795 37.0007 37.8067 37.9173 38.6612 39.3924 40.6243 41.3920 41.8676 45.4425 45.9674 46.2407 46.4957 46.8884 47.1929 47.4773 47.5761 47.6687 47.7559 47.8519 47.9332 47.9674 48.0986 48.2058 48.4059 48.5611 48.6363 48.7967 49.0527 49.1202 49.5534 49.8239 50.2423 50.8336 51.5480 51.7284 52.2862 52.5787 53.1653 53.4444 54.3806 55.8160 56.4008 61.3916 65.5538 66.7622 67.2017 67.7232 67.9244 68.1222 68.4774 68.8809 70.1652 71.8166 72.4708 72.6303 73.9839 74.0599 74.5792 75.4612 77.4332 78.8866 83.3914 87.7794 88.9947 89.3413 270.7954 688.2756 689.9156 690.6787 692.6963 693.9067 695.5150 697.8724 890.3406 891.3912 899.3492 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F -0.893938 0.488218 0.496142 0.448008 -0.862325 0.474107 -0.775483 0.497257 0.432407 0.451494 -0.880150 0.464149 -0.873724 0.464568 0.438480 -0.893156 0.452291 0.472581 -0.855671 0.463223 0.433738 0.728810 -0.411126 -0.359998 -0.399903 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8939 0.5118 0.5039 0.5520 8.8623 0.5259 8.7755 0.5027 0.5676 0.5485 8.8801 0.5359 8.8737 0.5354 0.5615 8.8932 0.5477 0.5274 8.8557 0.5368 0.5663 4.2712 9.4111 9.3600 9.3999 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8939 0.4882 0.4961 0.4480 -0.8623 0.4741 -0.7755 0.4973 0.4324 0.4515 -0.8801 0.4641 -0.8737 0.4646 0.4385 -0.8932 0.4523 0.4726 -0.8557 0.4632 0.4337 0.7288 -0.4111 -0.3600 -0.3999 1.6875 0.7879 0.7758 0.8102 1.6808 0.7907 1.8719 0.7802 0.7945 0.7751 1.6937 0.8092 1.6767 0.8010 0.7909 1.6805 0.8083 0.8034 1.6863 0.7992 0.7939 3.6124 0.9925 1.0532 1.0166 1.6875 0.7879 0.7758 0.8102 1.6808 0.7907 1.8719 0.7802 0.7945 0.7751 1.6937 0.8092 1.6767 0.8010 0.7909 1.6805 0.8083 0.8034 1.6863 0.7992 0.7939 3.6124 0.9925 1.0532 1.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5283 0.4984 0.5857 0.2599 0.2766 0.7268 0.6851 0.7947 0.1688 0.1865 0.7673 0.7797 0.6567 0.1511 0.6878 0.7896 0.1015 0.7164 0.6328 0.6980 0.7937 0.8469 1.0206 0.8793 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010446501 -857.902060484521 14.87730 -14.26905 0.60825 4.51658 -4.37317 0.14341 7.20336 -7.51272 -0.30936 0.69731 1.77242 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7422,1.2724,1.5566;1.2972,.4574,1.9007;1.2414,1.6541,.7008;2.4138,-1.0319,1.327;.0887,2.4232,-2.3391;-.6055,1.7688,-2.1612;-1.3946,.0053,.7862;-.1371,.8828,1.2572;-.3487,3.2763,-2.3401;-2.2377,.3265,1.119;1.9825,-.8187,2.168;1.2528,-1.4739,2.2673;2.4539,-.8127,-.7051;1.5098,-.9426,-.8901;2.9322,-1.3405,-1.347;1.9342,2.0038,-.4798;2.3829,1.1878,-.7526;1.2946,2.2232,-1.2045;-.3007,-2.2671,2.1933;-.8538,-1.5765,1.7951;-.3951,-3.0225,1.6094;-1.5216,-.4469,-.6206;-.2528,-.9432,-.9952;-2.4745,-1.4281,-.742;-1.8421,.6458,-1.451; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 819.9377207694 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 1.934e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7422,1.2724,1.5566;1.2972,.4574,1.9007;1.2414,1.6541,.7008;2.4138,-1.0319,1.327;.0887,2.4232,-2.3391;-.6055,1.7688,-2.1612;-1.3946,.0053,.7862;-.1371,.8828,1.2572;-.3487,3.2763,-2.3401;-2.2377,.3265,1.119;1.9825,-.8187,2.168;1.2528,-1.4739,2.2673;2.4539,-.8127,-.7051;1.5098,-.9426,-.8901;2.9322,-1.3405,-1.347;1.9342,2.0038,-.4798;2.3829,1.1878,-.7526;1.2946,2.2232,-1.2045;-.3007,-2.2671,2.1933;-.8538,-1.5765,1.7951;-.3951,-3.0225,1.6094;-1.5216,-.4469,-.6206;-.2528,-.9432,-.9952;-2.4745,-1.4281,-.742;-1.8421,.6458,-1.451; -857.98351877 819.93772077 -1677.92123954 -2822.98410008 1145.06286054 -1710.77323851 852.78971974 2.00609036 51.000083160541 51.000083160541 102.000166321082 -54.238042277921 -4.637760382100 -58.875802660022 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-530.8604 -530.8418 -530.8059 -530.6887 -192.0729 -35.5765 -34.3979 -34.0842 -32.3592 -31.2551 -31.0706 -30.8793 -30.6178 -30.5548 -30.3075 -17.7816 -17.7308 -17.4528 -17.1339 -16.8298 -16.7785 -16.7428 -16.4243 -15.8983 -15.1722 -15.0792 -14.0578 -13.5535 -13.3535 -13.1392 -12.8993 -12.7966 -12.6963 -12.4744 -12.2735 -12.0164 -11.9340 -11.3628 -11.2694 -11.0877 -10.7836 -10.6968 -10.5568 -10.4965 -10.3635 2.2171 3.1451 3.2864 3.9274 4.8728 5.4583 5.9915 6.2197 6.6004 6.9796 7.7167 8.0884 8.4158 8.8594 9.1206 9.5394 9.9927 10.9626 11.9683 12.8945 13.8445 15.1753 20.4170 20.9154 22.2798 22.4274 22.8181 23.2004 24.1119 24.2929 24.5217 24.7451 25.2497 25.5311 25.8189 26.1884 26.4444 26.6388 26.9362 27.2050 27.8536 28.3009 28.9668 29.2920 29.5437 30.0477 30.7923 31.0813 31.6019 31.7319 31.8984 32.0787 32.5044 32.8216 33.1374 33.3497 33.6595 34.0474 34.3149 34.8086 35.2668 35.3590 35.5938 36.0129 36.3753 36.6801 37.0002 37.8074 37.9182 38.6612 39.3923 40.6234 41.3926 41.8675 45.4425 45.9678 46.2411 46.4958 46.8879 47.1924 47.4780 47.5760 47.6688 47.7566 47.8520 47.9337 47.9678 48.0992 48.2058 48.4059 48.5620 48.6365 48.7970 49.0523 49.1208 49.5531 49.8230 50.2427 50.8343 51.5476 51.7276 52.2873 52.5792 53.1654 53.4443 54.3803 55.8117 56.4008 61.3926 65.5521 66.7624 67.2027 67.7247 67.9244 68.1241 68.4775 68.8814 70.1654 71.8163 72.4718 72.6301 73.9832 74.0597 74.5797 75.4654 77.4321 78.8872 83.3916 87.7798 88.9954 89.3416 270.7966 688.2741 689.9141 690.6783 692.6952 693.9077 695.5145 697.8715 890.3404 891.3912 899.3480 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F -0.893947 0.488214 0.496144 0.448019 -0.862336 0.474123 -0.775479 0.497257 0.432402 0.451485 -0.880158 0.464154 -0.873726 0.464574 0.438479 -0.893156 0.452284 0.472593 -0.855681 0.463177 0.433774 0.728830 -0.411116 -0.360004 -0.399907 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8939 0.5118 0.5039 0.5520 8.8623 0.5259 8.7755 0.5027 0.5676 0.5485 8.8802 0.5358 8.8737 0.5354 0.5615 8.8932 0.5477 0.5274 8.8557 0.5368 0.5662 4.2712 9.4111 9.3600 9.3999 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8939 0.4882 0.4961 0.4480 -0.8623 0.4741 -0.7755 0.4973 0.4324 0.4515 -0.8802 0.4642 -0.8737 0.4646 0.4385 -0.8932 0.4523 0.4726 -0.8557 0.4632 0.4338 0.7288 -0.4111 -0.3600 -0.3999 1.6875 0.7879 0.7758 0.8101 1.6808 0.7907 1.8719 0.7802 0.7945 0.7751 1.6937 0.8092 1.6767 0.8010 0.7909 1.6805 0.8083 0.8034 1.6863 0.7993 0.7939 3.6124 0.9925 1.0532 1.0166 1.6875 0.7879 0.7758 0.8101 1.6808 0.7907 1.8719 0.7802 0.7945 0.7751 1.6937 0.8092 1.6767 0.8010 0.7909 1.6805 0.8083 0.8034 1.6863 0.7993 0.7939 3.6124 0.9925 1.0532 1.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5283 0.4984 0.5857 0.2599 0.2766 0.7268 0.6851 0.7947 0.1688 0.1864 0.7673 0.7797 0.6567 0.1511 0.6878 0.7896 0.1015 0.7164 0.6327 0.6981 0.7937 0.8470 1.0206 0.8793 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010446412 -857.902073301132 14.87705 -14.26889 0.60816 4.52020 -4.37396 0.14625 7.20370 -7.51458 -0.31088 0.69849 1.77542 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7422,1.2723,1.5565;1.2972,.4574,1.9007;1.2414,1.654,.7006;2.4137,-1.0321,1.3269;.0885,2.4237,-2.3387;-.6057,1.7691,-2.161;-1.3945,.0051,.7859;-.137,.8827,1.2571;-.349,3.2767,-2.3392;-2.2376,.3263,1.1186;1.9826,-.8187,2.168;1.2527,-1.4737,2.2674;2.454,-.8123,-.7055;1.5098,-.9432,-.8898;2.9322,-1.3408,-1.3468;1.9342,2.0037,-.4799;2.3833,1.1879,-.7527;1.2947,2.223,-1.2047;-.3009,-2.2668,2.1937;-.8537,-1.5762,1.7952;-.3953,-3.0224,1.6102;-1.5215,-.4471,-.621;-.2527,-.9434,-.9955;-2.4745,-1.4283,-.7424;-1.842,.6456,-1.4514; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 819.9306740997 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 1.935e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7422,1.2723,1.5565;1.2972,.4574,1.9007;1.2414,1.654,.7006;2.4137,-1.0321,1.3269;.0885,2.4237,-2.3387;-.6057,1.7691,-2.161;-1.3945,.0051,.7859;-.137,.8827,1.2571;-.349,3.2767,-2.3392;-2.2376,.3263,1.1186;1.9826,-.8187,2.168;1.2527,-1.4737,2.2674;2.454,-.8123,-.7055;1.5098,-.9432,-.8898;2.9322,-1.3408,-1.3468;1.9342,2.0037,-.4799;2.3833,1.1879,-.7527;1.2947,2.223,-1.2047;-.3009,-2.2668,2.1937;-.8537,-1.5762,1.7952;-.3953,-3.0224,1.6102;-1.5215,-.4471,-.621;-.2527,-.9434,-.9955;-2.4745,-1.4283,-.7424;-1.842,.6456,-1.4514; -857.98350524 819.93067410 -1677.91417934 -2822.96973702 1145.05555769 -1710.77305238 852.78954715 2.00609055 51.000082985347 51.000082985347 102.000165970693 -54.238066566101 -4.637762586809 -58.875829152910 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 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46.2413 46.4957 46.8879 47.1926 47.4772 47.5768 47.6687 47.7569 47.8516 47.9340 47.9677 48.0993 48.2061 48.4055 48.5620 48.6358 48.7969 49.0532 49.1211 49.5534 49.8228 50.2428 50.8340 51.5475 51.7276 52.2866 52.5790 53.1658 53.4445 54.3800 55.8119 56.3998 61.3917 65.5531 66.7624 67.2021 67.7242 67.9252 68.1251 68.4798 68.8811 70.1643 71.8154 72.4734 72.6292 73.9811 74.0609 74.5809 75.4672 77.4308 78.8896 83.3911 87.7792 88.9955 89.3414 270.7964 688.2752 689.9149 690.6785 692.6969 693.9064 695.5151 697.8721 890.3404 891.3910 899.3475 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F -0.893942 0.488209 0.496155 0.448004 -0.862347 0.474122 -0.775491 0.497242 0.432402 0.451490 -0.880135 0.464138 -0.873730 0.464574 0.438478 -0.893177 0.452308 0.472611 -0.855668 0.463155 0.433760 0.728834 -0.411103 -0.359999 -0.399893 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8939 0.5118 0.5038 0.5520 8.8623 0.5259 8.7755 0.5028 0.5676 0.5485 8.8801 0.5359 8.8737 0.5354 0.5615 8.8932 0.5477 0.5274 8.8557 0.5368 0.5662 4.2712 9.4111 9.3600 9.3999 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8939 0.4882 0.4962 0.4480 -0.8623 0.4741 -0.7755 0.4972 0.4324 0.4515 -0.8801 0.4641 -0.8737 0.4646 0.4385 -0.8932 0.4523 0.4726 -0.8557 0.4632 0.4338 0.7288 -0.4111 -0.3600 -0.3999 1.6875 0.7879 0.7758 0.8102 1.6808 0.7907 1.8719 0.7802 0.7945 0.7751 1.6938 0.8092 1.6767 0.8010 0.7909 1.6805 0.8083 0.8033 1.6863 0.7993 0.7939 3.6124 0.9925 1.0532 1.0166 1.6875 0.7879 0.7758 0.8102 1.6808 0.7907 1.8719 0.7802 0.7945 0.7751 1.6938 0.8092 1.6767 0.8010 0.7909 1.6805 0.8083 0.8033 1.6863 0.7993 0.7939 3.6124 0.9925 1.0532 1.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5283 0.4983 0.5857 0.2599 0.2766 0.7268 0.6851 0.7947 0.1688 0.1864 0.7673 0.7797 0.6567 0.1511 0.6878 0.7896 0.1015 0.7164 0.6327 0.6981 0.7937 0.8470 1.0206 0.8793 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010446231 -857.902060059084 14.87647 -14.26810 0.60837 4.52097 -4.37578 0.14519 7.20754 -7.51709 -0.30955 0.69786 1.77383 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7424,1.2723,1.5559;1.2974,.4575,1.9003;1.2416,1.6538,.6999;2.4137,-1.0323,1.3271;.0879,2.4249,-2.3377;-.6059,1.7697,-2.1604;-1.3943,.0046,.785;-.1368,.8826,1.2566;-.35,3.2778,-2.3366;-2.2374,.3258,1.1176;1.9826,-.8186,2.1681;1.2526,-1.4733,2.2678;2.454,-.8132,-.7051;1.5099,-.9427,-.8909;2.9325,-1.3409,-1.3469;1.9346,2.0033,-.4803;2.3832,1.1872,-.7532;1.295,2.2231,-1.2048;-.3014,-2.2656,2.1949;-.8538,-1.5755,1.7948;-.3959,-3.0224,1.6129;-1.5213,-.4476,-.6219;-.2525,-.944,-.9964;-2.4742,-1.4288,-.7432;-1.8417,.645,-1.4524; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 819.9155873993 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 1.935e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7424,1.2723,1.5559;1.2974,.4575,1.9003;1.2416,1.6538,.6999;2.4137,-1.0323,1.3271;.0879,2.4249,-2.3377;-.6059,1.7697,-2.1604;-1.3943,.0046,.785;-.1368,.8826,1.2566;-.35,3.2778,-2.3366;-2.2374,.3258,1.1176;1.9826,-.8186,2.1681;1.2526,-1.4733,2.2678;2.454,-.8132,-.7051;1.5099,-.9427,-.8909;2.9325,-1.3409,-1.3469;1.9346,2.0033,-.4803;2.3832,1.1872,-.7532;1.295,2.2231,-1.2048;-.3014,-2.2656,2.1949;-.8538,-1.5755,1.7948;-.3959,-3.0224,1.6129;-1.5213,-.4476,-.6219;-.2525,-.944,-.9964;-2.4742,-1.4288,-.7432;-1.8417,.645,-1.4524; -857.98351136 819.91558740 -1677.89909876 -2822.93919480 1145.04009605 -1710.77322188 852.78971052 2.00609037 51.000082945127 51.000082945127 102.000165890254 -54.238063747631 -4.637766692822 -58.875830440453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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46.2414 46.4953 46.8879 47.1940 47.4781 47.5760 47.6687 47.7564 47.8522 47.9335 47.9679 48.0990 48.2052 48.4067 48.5618 48.6370 48.7965 49.0528 49.1210 49.5535 49.8232 50.2417 50.8332 51.5470 51.7292 52.2871 52.5781 53.1632 53.4442 54.3800 55.8141 56.3983 61.3911 65.5564 66.7645 67.2035 67.7249 67.9262 68.1249 68.4787 68.8819 70.1628 71.8138 72.4745 72.6294 73.9849 74.0623 74.5829 75.4638 77.4292 78.8913 83.3914 87.7794 88.9954 89.3419 270.7971 688.2774 689.9152 690.6796 692.6984 693.9081 695.5145 697.8718 890.3399 891.3899 899.3467 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F -0.893942 0.488211 0.496154 0.448025 -0.862363 0.474117 -0.775477 0.497213 0.432416 0.451481 -0.880151 0.464131 -0.873740 0.464585 0.438471 -0.893139 0.452296 0.472621 -0.855725 0.463183 0.433736 0.728853 -0.411071 -0.359992 -0.399894 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8939 0.5118 0.5038 0.5520 8.8624 0.5259 8.7755 0.5028 0.5676 0.5485 8.8802 0.5359 8.8737 0.5354 0.5615 8.8931 0.5477 0.5274 8.8557 0.5368 0.5663 4.2711 9.4111 9.3600 9.3999 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8939 0.4882 0.4962 0.4480 -0.8624 0.4741 -0.7755 0.4972 0.4324 0.4515 -0.8802 0.4641 -0.8737 0.4646 0.4385 -0.8931 0.4523 0.4726 -0.8557 0.4632 0.4337 0.7289 -0.4111 -0.3600 -0.3999 1.6875 0.7879 0.7757 0.8101 1.6807 0.7907 1.8719 0.7802 0.7945 0.7751 1.6937 0.8092 1.6767 0.8010 0.7910 1.6805 0.8083 0.8033 1.6862 0.7993 0.7939 3.6123 0.9926 1.0532 1.0166 1.6875 0.7879 0.7757 0.8101 1.6807 0.7907 1.8719 0.7802 0.7945 0.7751 1.6937 0.8092 1.6767 0.8010 0.7910 1.6805 0.8083 0.8033 1.6862 0.7993 0.7939 3.6123 0.9926 1.0532 1.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5283 0.4983 0.5858 0.2599 0.2767 0.7268 0.6851 0.7947 0.1688 0.1864 0.7673 0.7797 0.6567 0.1511 0.6878 0.7896 0.1015 0.7164 0.6327 0.6980 0.7937 0.8470 1.0206 0.8793 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010445854 -857.902063800753 14.87446 -14.26623 0.60823 4.52562 -4.37957 0.14605 7.21457 -7.52391 -0.30934 0.69783 1.77375 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7424,1.2723,1.5559;1.2974,.4575,1.9003;1.2416,1.6538,.6999;2.4137,-1.0323,1.3271;.0879,2.4249,-2.3377;-.6059,1.7697,-2.1604;-1.3943,.0046,.785;-.1368,.8826,1.2566;-.35,3.2778,-2.3366;-2.2374,.3258,1.1176;1.9826,-.8186,2.1681;1.2526,-1.4733,2.2678;2.454,-.8132,-.7051;1.5099,-.9427,-.8909;2.9325,-1.3409,-1.3469;1.9346,2.0033,-.4803;2.3832,1.1872,-.7532;1.295,2.2231,-1.2048;-.3014,-2.2656,2.1949;-.8538,-1.5755,1.7948;-.3959,-3.0224,1.6129;-1.5213,-.4476,-.6219;-.2525,-.944,-.9964;-2.4742,-1.4288,-.7432;-1.8417,.645,-1.4524; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 819.9155873993 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 1.935e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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