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:.903,2.0125,.2061;.5708,1.8177,1.1682;1.8641,1.6334,.0675;.6623,-2.3998,-.0163;-2.6025,1.7367,2.1036;-2.7,1.1866,1.31;-.5526,.5382,-1.2798;.2875,1.4961,-.4232;-3.216,1.3793,2.7481;-1.0897,.9497,-1.9622;1.2428,-2.9232,-.5833;.6379,-3.3754,-1.1764;.0048,1.412,2.4773;-.9635,1.6232,2.4526;.0333,.4499,2.4766;3.1262,.9874,-.2709;2.9028,.2717,-.9381;3.6027,.5672,.4481;2.2591,-.7882,-1.9591;2.0101,-1.6227,-1.5062;1.4128,-.4081,-2.2189;-1.3025,-.5079,-.5593;-1.5774,-1.5933,-1.3649;-.4857,-.9028,.5265;-2.5116,.0176,-.0545; 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 809.8997358847 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 1.976e-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 0.015 sec Total time needed 0.025 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:.903,2.0125,.2061;.5708,1.8177,1.1682;1.8641,1.6334,.0675;.6623,-2.3998,-.0163;-2.6025,1.7367,2.1036;-2.7,1.1866,1.31;-.5526,.5382,-1.2798;.2875,1.4961,-.4232;-3.216,1.3793,2.7481;-1.0897,.9497,-1.9622;1.2428,-2.9232,-.5833;.6379,-3.3754,-1.1764;.0048,1.412,2.4773;-.9635,1.6232,2.4526;.0333,.4499,2.4766;3.1262,.9874,-.2709;2.9028,.2717,-.9381;3.6027,.5672,.4481;2.2591,-.7882,-1.9591;2.0101,-1.6227,-1.5062;1.4128,-.4081,-2.2189;-1.3025,-.5079,-.5593;-1.5774,-1.5933,-1.3649;-.4857,-.9028,.5265;-2.5116,.0176,-.0545; -857.97846241 809.89973588 -1667.87819829 -2802.97376711 1135.09556881 -1710.77593416 852.79747175 2.00607529 51.000025094653 51.000025094653 102.000050189306 -54.238397790158 -4.636441541597 -58.874839331756 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 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-530.7965 -530.6389 -530.3952 -192.1209 -35.6331 -34.4459 -34.1719 -32.4409 -31.2162 -30.9948 -30.7164 -30.6808 -30.4415 -30.1541 -17.8953 -17.7110 -17.5744 -16.9873 -16.9098 -16.7675 -16.4429 -16.1601 -15.9295 -15.2595 -15.1226 -14.0933 -13.5166 -13.3160 -13.2096 -12.8967 -12.8737 -12.5367 -12.4545 -12.3383 -12.0267 -11.8986 -11.4854 -11.3469 -10.9337 -10.8420 -10.6313 -10.4935 -10.3434 -10.1632 2.3977 3.1174 3.5588 3.7863 4.1277 5.1065 5.9710 6.1542 6.4226 7.5314 7.7913 8.0825 8.4584 9.0202 9.2099 9.3676 9.9861 10.6904 12.0505 13.1886 13.7614 15.1019 19.9270 21.0879 22.1487 22.8907 23.0417 23.2553 23.5525 24.0547 24.4297 24.8750 25.1230 25.4254 25.5288 25.9790 26.0903 26.4724 27.0933 27.5448 27.9217 27.9872 28.9521 29.2944 29.8180 30.2137 30.3659 31.0175 31.3259 31.5693 31.7902 32.0021 32.3477 32.4642 32.8529 33.2317 33.3946 33.5416 34.0996 34.3334 34.8328 35.1776 35.9241 36.1647 36.7128 37.1209 37.4479 37.4749 38.1267 39.2150 39.6189 40.5347 40.8028 41.6476 45.1090 45.8462 46.2442 46.5765 46.6510 46.8277 47.3954 47.6496 47.6616 47.7016 47.8183 47.9307 48.0496 48.3107 48.3489 48.3810 48.6589 48.6805 48.8333 49.0400 49.0918 49.2178 49.7128 49.7671 50.3835 51.2753 51.4070 52.1805 52.6645 52.9324 53.5945 53.8284 55.3638 56.5341 61.6805 65.6402 66.6181 66.8471 67.0852 67.8558 68.1722 68.4344 68.9354 70.4276 72.3007 72.9768 73.0343 74.0072 74.3643 75.0498 75.4667 78.1249 78.7112 83.5969 88.0296 88.9334 89.1445 270.5019 687.8087 689.3167 691.5547 692.8714 694.7927 695.2886 697.7625 890.1632 891.4655 899.2826 -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 -0.895876 0.496218 0.495805 0.459901 -0.860403 0.470304 -0.766852 0.506483 0.432001 0.450619 -0.845307 0.436122 -0.867652 0.473426 0.440712 -0.874951 0.475624 0.435245 -0.877048 0.456825 0.439054 0.717627 -0.372205 -0.425055 -0.400618 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 8.8959 0.5038 0.5042 0.5401 8.8604 0.5297 8.7669 0.4935 0.5680 0.5494 8.8453 0.5639 8.8677 0.5266 0.5593 8.8750 0.5244 0.5648 8.8770 0.5432 0.5609 4.2824 9.3722 9.4251 9.4006 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 -0.8959 0.4962 0.4958 0.4599 -0.8604 0.4703 -0.7669 0.5065 0.4320 0.4506 -0.8453 0.4361 -0.8677 0.4734 0.4407 -0.8750 0.4756 0.4352 -0.8770 0.4568 0.4391 0.7176 -0.3722 -0.4251 -0.4006 1.6848 0.7806 0.7798 0.7976 1.6819 0.7936 1.8715 0.7686 0.7952 0.7758 1.7024 0.7942 1.7041 0.8009 0.7982 1.6785 0.7992 0.7930 1.6773 0.8159 0.8047 3.6355 1.0382 0.9775 1.0163 1.6848 0.7806 0.7798 0.7976 1.6819 0.7936 1.8715 0.7686 0.7952 0.7758 1.7024 0.7942 1.7041 0.8009 0.7982 1.6785 0.7992 0.7930 1.6773 0.8159 0.8047 3.6355 1.0382 0.9775 1.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5312 0.5246 0.5562 0.2474 0.2519 0.7202 0.6884 0.7951 0.1655 0.2062 0.7673 0.8181 0.7894 0.1484 0.6356 0.7722 0.6005 0.7897 0.1967 0.6687 0.7625 0.9973 0.8354 0.8788 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 13 6 7 6 9 6 21 10 11 10 19 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010019937 -857.900080898756 12.17427 -12.30260 -0.12833 6.14123 -6.05613 0.08509 4.01298 -3.27048 0.74250 0.75830 1.92744 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:.9027,2.0136,.2054;.5634,1.8263,1.1665;1.8612,1.6261,.0746;.662,-2.4019,-.0135;-2.6019,1.7341,2.1056;-2.7008,1.1867,1.3103;-.5519,.5391,-1.2804;.2869,1.4989,-.4242;-3.2161,1.3761,2.749;-1.0873,.9492,-1.965;1.2413,-2.9218,-.5842;.6342,-3.3749,-1.1747;.0065,1.4125,2.4774;-.9624,1.6213,2.4551;.0373,.4503,2.4777;3.1244,.9871,-.2718;2.9023,.272,-.9397;3.6063,.568,.4442;2.2597,-.7898,-1.9592;2.0122,-1.623,-1.5036;1.4132,-.4112,-2.2197;-1.3021,-.5065,-.5606;-1.5738,-1.5918,-1.3668;-.4876,-.9014,.5263;-2.5114,.0187,-.0571; 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 810.0018644854 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 1.976e-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 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:.9027,2.0136,.2054;.5634,1.8263,1.1665;1.8612,1.6261,.0746;.662,-2.4019,-.0135;-2.6019,1.7341,2.1056;-2.7008,1.1867,1.3103;-.5519,.5391,-1.2804;.2869,1.4989,-.4242;-3.2161,1.3761,2.749;-1.0873,.9492,-1.965;1.2413,-2.9218,-.5842;.6342,-3.3749,-1.1747;.0065,1.4125,2.4774;-.9624,1.6213,2.4551;.0373,.4503,2.4777;3.1244,.9871,-.2718;2.9023,.272,-.9397;3.6063,.568,.4442;2.2597,-.7898,-1.9592;2.0122,-1.623,-1.5036;1.4132,-.4112,-2.2197;-1.3021,-.5065,-.5606;-1.5738,-1.5918,-1.3668;-.4876,-.9014,.5263;-2.5114,.0187,-.0571; -857.97845930 810.00186449 -1667.98032378 -2803.19188950 1135.21156571 -1710.78372418 852.80526488 2.00606609 51.000025617800 51.000025617800 102.000051235600 -54.239330627152 -4.636524190985 -58.875854818137 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 0.0000 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46.5904 46.6621 46.8274 47.3981 47.6377 47.6585 47.7080 47.8252 47.9371 48.0513 48.3112 48.3550 48.3854 48.6584 48.6869 48.8414 49.0490 49.1008 49.2316 49.7213 49.7710 50.3782 51.2813 51.4216 52.1751 52.6657 52.9393 53.5929 53.8229 55.3767 56.5641 61.7100 65.6554 66.6186 66.8534 67.0761 67.8571 68.1852 68.4234 68.9467 70.4432 72.3148 72.9849 73.0236 73.9878 74.4072 75.0541 75.4709 78.0823 78.7237 83.6210 88.0434 88.9580 89.1638 270.5338 687.8061 689.3087 691.5373 692.8835 694.7805 695.2913 697.7570 890.1910 891.4763 899.3065 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 -0.895548 0.496404 0.495487 0.459809 -0.860447 0.470315 -0.766577 0.506492 0.432053 0.450498 -0.845329 0.436266 -0.867733 0.473393 0.440755 -0.874779 0.475676 0.435178 -0.877249 0.457120 0.439163 0.716447 -0.372143 -0.424819 -0.400431 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 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0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.5315 0.5246 0.5564 0.2472 0.2521 0.7207 0.6887 0.7951 0.1653 0.2062 0.7674 0.8185 0.7893 0.1480 0.6358 0.7723 0.6005 0.7898 0.1967 0.6687 0.7625 0.9972 0.8362 0.8793 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 13 6 7 6 9 6 21 10 11 10 19 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010019002 -857.900090643866 12.16755 -12.29732 -0.12977 6.12786 -6.04628 0.08159 4.03113 -3.27992 0.75121 0.76669 1.94878 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:.9019,2.015,.2061;.5686,1.8218,1.1679;1.8615,1.6328,.0692;.6621,-2.4021,-.0122;-2.6027,1.7322,2.1068;-2.7016,1.1859,1.3108;-.5513,.5399,-1.2805;.286,1.5004,-.4232;-3.2163,1.3728,2.7499;-1.0853,.9488,-1.9669;1.2406,-2.9222,-.5834;.6323,-3.3736,-1.1741;.0064,1.4136,2.4784;-.9625,1.6215,2.4546;.0382,.4515,2.4799;3.1226,.9862,-.2717;2.9009,.2706,-.939;3.605,.5682,.4444;2.26,-.7914,-1.9591;2.0117,-1.6244,-1.5038;1.4141,-.4127,-2.2209;-1.3018,-.5055,-.5614;-1.5715,-1.5911,-1.3676;-.489,-.8999,.5268;-2.5115,.0195,-.0594; 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 810.0057246169 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 1.976e-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 0.008 sec Total time needed 0.019 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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-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5314 0.5249 0.5564 0.2472 0.2515 0.7209 0.6888 0.7951 0.1652 0.2062 0.7674 0.8186 0.7893 0.1481 0.6358 0.7724 0.6004 0.7897 0.1968 0.6686 0.7626 0.9971 0.8366 0.8796 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 13 6 7 6 9 6 21 10 11 10 19 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010017259 -857.900105790193 12.17034 -12.29408 -0.12374 6.12040 -6.03780 0.08260 4.03364 -3.28619 0.74744 0.76211 1.93712 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:.902,2.0161,.2063;.5684,1.8226,1.168;1.8612,1.6328,.0697;.6624,-2.4003,-.0123;-2.6034,1.7302,2.1079;-2.7014,1.1849,1.3112;-.5509,.541,-1.2811;.2864,1.5017,-.4237;-3.2162,1.3688,2.7507;-1.0841,.9486,-1.969;1.2399,-2.9244,-.5811;.6311,-3.3713,-1.1745;.0065,1.4146,2.4789;-.9628,1.6211,2.4552;.0397,.4526,2.4803;3.1222,.9859,-.2723;2.8995,.2689,-.9379;3.6065,.5695,.4436;2.2605,-.7935,-1.9589;2.0096,-1.6265,-1.5046;1.4155,-.4133,-2.222;-1.3016,-.5044,-.5617;-1.5705,-1.5912,-1.367;-.4895,-.8969,.5279;-2.5125,.0202,-.0618; 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 809.9096235392 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 1.977e-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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46.5863 46.6560 46.8308 47.3960 47.6506 47.6595 47.7039 47.8190 47.9317 48.0506 48.3106 48.3535 48.3838 48.6556 48.6807 48.8393 49.0502 49.0912 49.2222 49.7109 49.7663 50.3872 51.2712 51.4229 52.1807 52.6688 52.9426 53.5914 53.8248 55.3774 56.5649 61.7143 65.6536 66.6097 66.8469 67.0874 67.8514 68.1835 68.4192 68.9521 70.4476 72.3184 72.9713 73.0093 74.0012 74.3817 75.0324 75.4814 78.1075 78.7208 83.6207 88.0476 88.9673 89.1586 270.5332 687.7951 689.3061 691.5485 692.8709 694.7890 695.2961 697.7510 890.1945 891.4776 899.3070 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 -0.895459 0.496315 0.495861 0.459655 -0.860325 0.470315 -0.766665 0.506591 0.432039 0.450492 -0.844921 0.436233 -0.867565 0.473467 0.440638 -0.875403 0.475661 0.435318 -0.876877 0.456883 0.439010 0.716322 -0.372449 -0.424841 -0.400293 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 8.8955 0.5037 0.5041 0.5403 8.8603 0.5297 8.7667 0.4934 0.5680 0.5495 8.8449 0.5638 8.8676 0.5265 0.5594 8.8754 0.5243 0.5647 8.8769 0.5431 0.5610 4.2837 9.3724 9.4248 9.4003 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 -0.8955 0.4963 0.4959 0.4597 -0.8603 0.4703 -0.7667 0.5066 0.4320 0.4505 -0.8449 0.4362 -0.8676 0.4735 0.4406 -0.8754 0.4757 0.4353 -0.8769 0.4569 0.4390 0.7163 -0.3724 -0.4248 -0.4003 1.6854 0.7806 0.7797 0.7977 1.6819 0.7935 1.8715 0.7686 0.7951 0.7759 1.7030 0.7942 1.7042 0.8008 0.7982 1.6777 0.7992 0.7930 1.6775 0.8158 0.8046 3.6375 1.0378 0.9775 1.0167 1.6854 0.7806 0.7797 0.7977 1.6819 0.7935 1.8715 0.7686 0.7951 0.7759 1.7030 0.7942 1.7042 0.8008 0.7982 1.6777 0.7992 0.7930 1.6775 0.8158 0.8046 3.6375 1.0378 0.9775 1.0167 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5314 0.5251 0.5565 0.2473 0.2514 0.7210 0.6888 0.7951 0.1652 0.2061 0.7674 0.8187 0.7892 0.1484 0.6359 0.7724 0.6004 0.7896 0.1968 0.6686 0.7628 0.9966 0.8365 0.8797 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 13 6 7 6 9 6 21 10 11 10 19 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010015939 -857.900108701489 12.17259 -12.29341 -0.12083 6.11356 -6.02718 0.08638 4.03118 -3.28902 0.74217 0.75688 1.92384 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:.902,2.0161,.2063;.5684,1.8226,1.168;1.8612,1.6328,.0697;.6624,-2.4003,-.0123;-2.6034,1.7302,2.1079;-2.7014,1.1849,1.3112;-.5509,.541,-1.2811;.2864,1.5017,-.4237;-3.2162,1.3688,2.7507;-1.0841,.9486,-1.969;1.2399,-2.9244,-.5811;.6311,-3.3713,-1.1745;.0065,1.4146,2.4789;-.9628,1.6211,2.4552;.0397,.4526,2.4803;3.1222,.9859,-.2723;2.8995,.2689,-.9379;3.6065,.5695,.4436;2.2605,-.7935,-1.9589;2.0096,-1.6265,-1.5046;1.4155,-.4133,-2.222;-1.3016,-.5044,-.5617;-1.5705,-1.5912,-1.367;-.4895,-.8969,.5279;-2.5125,.0202,-.0618; 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 809.9096235392 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 1.977e-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 0.028 sec Total time needed 0.038 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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