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:.9689,2.1699,-.0259;1.6485,1.4914,.44;.978,1.9236,-1.0116;2.5115,-.2035,.2492;.8617,-.5553,2.8329;.5955,.1094,3.474;-1.3026,1.4195,.7431;.0256,1.9283,.3097;.0666,-.7304,2.3024;-1.9955,2.0746,.849;2.4552,.4667,.9541;1.9671,.0485,1.7069;-.0953,-2.5117,-1.3393;-.2785,-2.9036,-.4812;-.7489,-1.7994,-1.4045;.9433,1.2002,-2.4049;1.4402,.3777,-2.224;.0278,.9215,-2.5122;2.1356,-1.0993,-1.3812;1.3459,-1.7003,-1.3353;2.8244,-1.5824,-1.8421;-1.8474,.1291,.3137;-1.5588,-.0908,-1.0661;-1.1758,-.8988,1.0273;-3.2011,.0686,.5276; 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 822.1021157966 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 2.038e-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:.9689,2.1699,-.0259;1.6485,1.4914,.44;.978,1.9236,-1.0116;2.5115,-.2035,.2492;.8617,-.5553,2.8329;.5955,.1094,3.474;-1.3026,1.4195,.7431;.0256,1.9283,.3097;.0666,-.7304,2.3024;-1.9955,2.0746,.849;2.4552,.4667,.9541;1.9671,.0485,1.7069;-.0953,-2.5117,-1.3393;-.2785,-2.9036,-.4812;-.7489,-1.7994,-1.4045;.9433,1.2002,-2.4049;1.4402,.3777,-2.224;.0278,.9215,-2.5122;2.1356,-1.0993,-1.3812;1.3459,-1.7003,-1.3353;2.8244,-1.5824,-1.8421;-1.8474,.1291,.3137;-1.5588,-.0908,-1.0661;-1.1758,-.8988,1.0273;-3.2011,.0686,.5276; -857.98549787 822.10211580 -1680.08761367 -2827.34968220 1147.26206853 -1710.76571250 852.78021463 2.00610390 50.999958100052 50.999958100052 101.999916200104 -54.237677891761 -4.638096991134 -58.875774882895 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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-530.7869 -530.7821 -530.5550 -192.0024 -35.4876 -34.2551 -34.0934 -32.3180 -31.3527 -31.0451 -30.9451 -30.7461 -30.4892 -30.2458 -17.6771 -17.4783 -17.4121 -17.1991 -16.8656 -16.7889 -16.7375 -16.6347 -15.7810 -15.1261 -14.9849 -14.1276 -13.8173 -13.2731 -13.1800 -13.0148 -12.9010 -12.6652 -12.4121 -12.2242 -11.9599 -11.8337 -11.3608 -11.0603 -11.0411 -10.8165 -10.7795 -10.7173 -10.4559 -10.3384 2.1768 3.2803 3.6762 3.7857 4.1974 5.2640 6.2097 6.5267 6.7767 7.0609 7.5493 8.2204 8.5083 8.7882 9.0735 9.3149 9.7765 10.5429 12.4080 12.8268 13.9206 15.1307 20.3658 20.7583 22.2978 22.4037 22.8864 23.1106 23.7048 23.8826 24.2481 24.5294 25.1335 25.4127 25.8745 26.1598 26.5163 26.9655 27.2114 27.3905 27.7630 27.9704 28.9971 29.1976 29.6760 30.4394 30.4833 30.8072 31.2513 31.6759 31.7996 31.9509 32.0377 32.3563 32.6268 33.0731 33.5973 34.3276 34.6444 34.8692 35.3969 35.7325 36.0562 36.3181 36.5349 37.2404 37.4871 37.6162 38.0516 38.6399 39.2918 40.9404 41.3217 41.6295 44.9810 45.9464 45.9851 46.3757 46.7601 46.8404 47.2516 47.5625 47.6255 47.6748 47.7832 47.8284 47.9464 48.1266 48.2250 48.3167 48.4910 48.5368 48.9887 49.0824 49.1191 49.2101 49.6877 50.6440 50.9165 51.2214 51.3885 51.9658 52.1917 52.7572 53.4053 53.8182 54.4227 56.6075 61.9528 64.9155 66.0488 66.3961 66.5542 67.9100 68.6099 68.8569 69.4917 70.7713 72.0300 72.5247 72.9128 73.6108 74.2839 74.9241 75.0667 77.9573 79.4968 83.0038 87.5616 89.1067 89.3128 270.6578 687.1481 690.2305 691.2535 693.2819 694.1086 695.5458 697.8993 889.6454 891.1380 898.6030 -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 -0.892062 0.491396 0.485739 0.457902 -0.858240 0.431641 -0.763456 0.505768 0.468921 0.453903 -0.899759 0.468827 -0.852424 0.442584 0.471208 -0.859566 0.454958 0.445513 -0.885035 0.467880 0.438485 0.729595 -0.424296 -0.418294 -0.361190 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 8.8921 0.5086 0.5143 0.5421 8.8582 0.5684 8.7635 0.4942 0.5311 0.5461 8.8998 0.5312 8.8524 0.5574 0.5288 8.8596 0.5450 0.5545 8.8850 0.5321 0.5615 4.2704 9.4243 9.4183 9.3612 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 -0.8921 0.4914 0.4857 0.4579 -0.8582 0.4316 -0.7635 0.5058 0.4689 0.4539 -0.8998 0.4688 -0.8524 0.4426 0.4712 -0.8596 0.4550 0.4455 -0.8850 0.4679 0.4385 0.7296 -0.4243 -0.4183 -0.3612 1.6933 0.7794 0.7931 0.8073 1.6870 0.7951 1.8673 0.7679 0.7959 0.7749 1.6733 0.8072 1.7076 0.7907 0.7901 1.7049 0.8139 0.7971 1.6827 0.8067 0.7901 3.6109 0.9824 0.9879 1.0548 1.6933 0.7794 0.7931 0.8073 1.6870 0.7951 1.8673 0.7679 0.7959 0.7749 1.6733 0.8072 1.7076 0.7907 0.7901 1.7049 0.8139 0.7971 1.6827 0.8067 0.7901 3.6109 0.9824 0.9879 1.0548 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4958 0.5778 0.5434 0.2829 0.2152 0.6970 0.1075 0.7954 0.6897 0.1677 0.2171 0.7627 0.8468 0.6379 0.7820 0.7033 0.1817 0.6837 0.7646 0.1280 0.6222 0.7879 0.8287 0.8350 1.0191 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010330979 -857.903923171309 18.08923 -17.11162 0.97761 0.66531 -0.81171 -0.14640 -2.14988 2.10548 -0.04441 0.98951 2.51513 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:.969,2.1701,-.026;1.6489,1.4916,.4396;.9777,1.9235,-1.0117;2.5119,-.204,.2497;.8602,-.5539,2.8304;.5973,.103,3.4786;-1.302,1.4188,.7441;.0261,1.9282,.3101;.0633,-.7233,2.3024;-1.9951,2.074,.8485;2.4558,.4672,.9537;1.9685,.0503,1.7077;-.0951,-2.5122,-1.3384;-.2788,-2.9023,-.4798;-.7486,-1.8002,-1.4055;.9425,1.1998,-2.4047;1.4395,.3773,-2.2245;.0268,.9209,-2.5104;2.1357,-1.0997,-1.3816;1.3464,-1.7008,-1.3363;2.8245,-1.5822,-1.8433;-1.847,.1286,.3131;-1.5582,-.09,-1.0668;-1.1763,-.8995,1.0263;-3.201,.0683,.5264; 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 822.1725376921 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 2.037e-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 0.017 sec Total time needed 0.028 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:.969,2.1701,-.026;1.6489,1.4916,.4396;.9777,1.9235,-1.0117;2.5119,-.204,.2497;.8602,-.5539,2.8304;.5973,.103,3.4786;-1.302,1.4188,.7441;.0261,1.9282,.3101;.0633,-.7233,2.3024;-1.9951,2.074,.8485;2.4558,.4672,.9537;1.9685,.0503,1.7077;-.0951,-2.5122,-1.3384;-.2788,-2.9023,-.4798;-.7486,-1.8002,-1.4055;.9425,1.1998,-2.4047;1.4395,.3773,-2.2245;.0268,.9209,-2.5104;2.1357,-1.0997,-1.3816;1.3464,-1.7008,-1.3363;2.8245,-1.5822,-1.8433;-1.847,.1286,.3131;-1.5582,-.09,-1.0668;-1.1763,-.8995,1.0263;-3.201,.0683,.5264; -857.98552668 822.17253769 -1680.15806437 -2827.49300013 1147.33493575 -1710.77138935 852.78586267 2.00609727 50.999959844081 50.999959844081 101.999919688162 -54.238393510185 -4.638153799766 -58.876547309951 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 0.0000 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-530.7871 -530.7855 -530.5491 -192.0013 -35.4877 -34.2565 -34.0913 -32.3163 -31.3511 -31.0474 -30.9482 -30.7486 -30.4936 -30.2418 -17.6744 -17.4752 -17.4104 -17.1971 -16.8645 -16.7967 -16.7372 -16.6390 -15.7799 -15.1262 -14.9836 -14.1266 -13.8157 -13.2762 -13.1797 -13.0151 -12.9003 -12.6645 -12.4096 -12.2225 -11.9594 -11.8353 -11.3597 -11.0585 -11.0389 -10.8146 -10.7787 -10.7181 -10.4587 -10.3348 2.1801 3.2887 3.6787 3.7910 4.2007 5.2663 6.2112 6.5376 6.7784 7.0620 7.5507 8.2219 8.5082 8.7960 9.0744 9.3140 9.7771 10.5568 12.4123 12.8324 13.9223 15.1303 20.3673 20.7599 22.3027 22.4053 22.8890 23.1103 23.7077 23.8854 24.2484 24.5309 25.1344 25.4224 25.8799 26.1624 26.5208 26.9676 27.2135 27.3933 27.7507 27.9767 28.9968 29.2007 29.6777 30.4410 30.4853 30.8084 31.2526 31.6768 31.7947 31.9530 32.0386 32.3658 32.6280 33.0721 33.6022 34.3306 34.6426 34.8723 35.4042 35.7379 36.0624 36.3202 36.5370 37.2430 37.4906 37.6199 38.0577 38.6458 39.3101 40.9369 41.3103 41.6232 44.9812 45.9467 45.9849 46.3776 46.7612 46.8393 47.2543 47.5635 47.6268 47.6751 47.7842 47.8304 47.9467 48.1261 48.2190 48.3183 48.4909 48.5362 48.9893 49.0856 49.1207 49.2111 49.7004 50.6465 50.9159 51.2238 51.3881 51.9677 52.2010 52.7606 53.4026 53.8195 54.4168 56.6059 61.9468 64.9281 66.0575 66.3941 66.5498 67.9794 68.6203 68.8682 69.4899 70.7716 72.0267 72.5284 72.9124 73.6111 74.2763 74.9440 75.0773 77.9571 79.4961 83.0030 87.5761 89.1080 89.3144 270.6563 687.1522 690.2414 691.2545 693.2844 694.1078 695.5431 697.9007 889.6466 891.1396 898.6074 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 -0.892053 0.491442 0.485731 0.457947 -0.858955 0.431759 -0.763602 0.505705 0.469228 0.453819 -0.899716 0.469090 -0.852421 0.442691 0.471107 -0.859604 0.454908 0.445529 -0.884991 0.467904 0.438422 0.729715 -0.424306 -0.418051 -0.361298 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 8.8921 0.5086 0.5143 0.5421 8.8590 0.5682 8.7636 0.4943 0.5308 0.5462 8.8997 0.5309 8.8524 0.5573 0.5289 8.8596 0.5451 0.5545 8.8850 0.5321 0.5616 4.2703 9.4243 9.4181 9.3613 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 -0.8921 0.4914 0.4857 0.4579 -0.8590 0.4318 -0.7636 0.5057 0.4692 0.4538 -0.8997 0.4691 -0.8524 0.4427 0.4711 -0.8596 0.4549 0.4455 -0.8850 0.4679 0.4384 0.7297 -0.4243 -0.4181 -0.3613 1.6933 0.7793 0.7931 0.8072 1.6861 0.7949 1.8671 0.7680 0.7956 0.7749 1.6734 0.8069 1.7076 0.7907 0.7901 1.7049 0.8139 0.7971 1.6827 0.8067 0.7901 3.6108 0.9824 0.9882 1.0547 1.6933 0.7793 0.7931 0.8072 1.6861 0.7949 1.8671 0.7680 0.7956 0.7749 1.6734 0.8069 1.7076 0.7907 0.7901 1.7049 0.8139 0.7971 1.6827 0.8067 0.7901 3.6108 0.9824 0.9882 1.0547 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.4957 0.5778 0.5435 0.2828 0.2152 0.6971 0.1074 0.7953 0.6893 0.1672 0.2171 0.7628 0.8465 0.1000 0.6380 0.7818 0.7035 0.1815 0.6838 0.7645 0.1280 0.6223 0.7879 0.8287 0.8353 1.0191 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 11 6 7 6 9 6 21 8 23 10 11 12 13 12 14 12 19 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010331802 -857.903940564186 18.08921 -17.10893 0.98028 0.66682 -0.81390 -0.14709 -2.13815 2.10173 -0.03642 0.99192 2.52127 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:.9698,2.1703,-.0263;1.6503,1.492,.4391;.9777,1.9232,-1.0119;2.5143,-.2026,.2494;.8581,-.5514,2.828;.5982,.092,3.4894;-1.3009,1.4177,.7458;.0275,1.9278,.3107;.0598,-.7137,2.3008;-1.9941,2.0734,.8465;2.4573,.4685,.9534;1.9691,.0518,1.7068;-.0945,-2.5138,-1.337;-.2785,-2.8993,-.4764;-.7479,-1.8023,-1.408;.9395,1.1992,-2.4043;1.4379,.3774,-2.2247;.0237,.919,-2.5059;2.1361,-1.1,-1.3837;1.3474,-1.7013,-1.3348;2.824,-1.583,-1.8463;-1.8466,.1283,.3118;-1.5573,-.0879,-1.0685;-1.1776,-.9005,1.0242;-3.2011,.0687,.5236; 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 822.2050585909 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 2.035e-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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46.3791 46.7603 46.8368 47.2531 47.5649 47.6317 47.6800 47.7829 47.8275 47.9456 48.1226 48.2130 48.3189 48.4936 48.5399 48.9883 49.0890 49.1202 49.2075 49.7217 50.6501 50.9141 51.2264 51.3834 51.9638 52.2211 52.7624 53.4017 53.8242 54.4157 56.6021 61.9361 64.9495 66.0733 66.3886 66.5260 68.0410 68.6268 68.8806 69.4780 70.7672 72.0246 72.5139 72.9145 73.6024 74.2627 74.9380 75.0679 77.9524 79.4916 83.0008 87.5981 89.1054 89.3195 270.6539 687.1497 690.2491 691.2578 693.2839 694.1002 695.5420 697.9020 889.6459 891.1418 898.6138 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 -0.891999 0.491490 0.485651 0.457860 -0.859745 0.431938 -0.763819 0.505582 0.469514 0.453713 -0.899469 0.469431 -0.852146 0.442789 0.470847 -0.859740 0.454866 0.445623 -0.884978 0.467779 0.438449 0.729797 -0.424336 -0.417627 -0.361468 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 8.8920 0.5085 0.5143 0.5421 8.8597 0.5681 8.7638 0.4944 0.5305 0.5463 8.8995 0.5306 8.8521 0.5572 0.5292 8.8597 0.5451 0.5544 8.8850 0.5322 0.5616 4.2702 9.4243 9.4176 9.3615 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 -0.8920 0.4915 0.4857 0.4579 -0.8597 0.4319 -0.7638 0.5056 0.4695 0.4537 -0.8995 0.4694 -0.8521 0.4428 0.4708 -0.8597 0.4549 0.4456 -0.8850 0.4678 0.4384 0.7298 -0.4243 -0.4176 -0.3615 1.6934 0.7792 0.7932 0.8072 1.6848 0.7949 1.8669 0.7682 0.7953 0.7750 1.6738 0.8065 1.7079 0.7906 0.7902 1.7049 0.8140 0.7973 1.6826 0.8069 0.7901 3.6107 0.9825 0.9888 1.0545 1.6934 0.7792 0.7932 0.8072 1.6848 0.7949 1.8669 0.7682 0.7953 0.7750 1.6738 0.8065 1.7079 0.7906 0.7902 1.7049 0.8140 0.7973 1.6826 0.8069 0.7901 3.6107 0.9825 0.9888 1.0545 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.4957 0.5777 0.5437 0.2828 0.2154 0.6975 0.1071 0.7952 0.6890 0.1667 0.2170 0.7629 0.8461 0.6382 0.7816 0.7043 0.1813 0.6839 0.7640 0.1279 0.6226 0.7879 0.8288 0.8357 1.0189 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010332681 -857.903953545835 18.09098 -17.10527 0.98571 0.66285 -0.81421 -0.15136 -2.11415 2.09196 -0.02219 0.99751 2.53546 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:.9703,2.1709,-.0268;1.6517,1.4931,.4383;.9769,1.9232,-1.0124;2.515,-.2029,.2513;.8577,-.552,2.8258;.5997,.0828,3.4969;-1.3003,1.4175,.7462;.0287,1.9281,.3115;.0581,-.7106,2.2993;-1.9933,2.074,.8439;2.4586,.4701,.9535;1.9702,.0562,1.7082;-.0943,-2.5157,-1.3345;-.2787,-2.8962,-.4716;-.748,-1.8051,-1.41;.9372,1.198,-2.4037;1.4359,.3762,-2.2253;.021,.9177,-2.5021;2.1365,-1.1005,-1.3833;1.348,-1.7022,-1.3387;2.8246,-1.5811,-1.8481;-1.8466,.1289,.3103;-1.5571,-.0859,-1.0702;-1.1784,-.9007,1.0218;-3.2013,.0699,.5212; 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 822.1978567813 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 2.035e-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 0.010 sec Total time needed 0.021 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:.9703,2.1709,-.0268;1.6517,1.4931,.4383;.9769,1.9232,-1.0124;2.515,-.2029,.2513;.8577,-.552,2.8258;.5997,.0828,3.4969;-1.3003,1.4175,.7462;.0287,1.9281,.3115;.0581,-.7106,2.2993;-1.9933,2.074,.8439;2.4586,.4701,.9535;1.9702,.0562,1.7082;-.0943,-2.5157,-1.3345;-.2787,-2.8962,-.4716;-.748,-1.8051,-1.41;.9372,1.198,-2.4037;1.4359,.3762,-2.2253;.021,.9177,-2.5021;2.1365,-1.1005,-1.3833;1.348,-1.7022,-1.3387;2.8246,-1.5811,-1.8481;-1.8466,.1289,.3103;-1.5571,-.0859,-1.0702;-1.1784,-.9007,1.0218;-3.2013,.0699,.5212; -857.98556524 822.19785678 -1680.18342202 -2827.54904786 1147.36562585 -1710.77025925 852.78469402 2.00609869 50.999961276324 50.999961276324 101.999922552648 -54.238314178011 -4.638098442131 -58.876412620142 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 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46.3806 46.7604 46.8366 47.2586 47.5663 47.6375 47.6883 47.7854 47.8299 47.9468 48.1250 48.2147 48.3206 48.4933 48.5415 48.9885 49.0919 49.1209 49.2098 49.7359 50.6506 50.9159 51.2252 51.3754 51.9606 52.2254 52.7665 53.4014 53.8255 54.4097 56.6032 61.9356 64.9624 66.0818 66.3800 66.4946 68.0504 68.6289 68.8782 69.4772 70.7632 72.0176 72.5022 72.9084 73.5928 74.2305 74.9423 75.0634 77.9508 79.4837 83.0030 87.6049 89.1043 89.3281 270.6554 687.1465 690.2439 691.2535 693.2839 694.0950 695.5393 697.8995 889.6481 891.1429 898.6180 -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 -0.891997 0.491571 0.485672 0.457981 -0.859963 0.431892 -0.763856 0.505476 0.469630 0.453646 -0.899375 0.469556 -0.852008 0.442976 0.470590 -0.859823 0.454679 0.445693 -0.884858 0.467791 0.438306 0.729808 -0.424391 -0.417455 -0.361542 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 8.8920 0.5084 0.5143 0.5420 8.8600 0.5681 8.7639 0.4945 0.5304 0.5464 8.8994 0.5304 8.8520 0.5570 0.5294 8.8598 0.5453 0.5543 8.8849 0.5322 0.5617 4.2702 9.4244 9.4175 9.3615 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 -0.8920 0.4916 0.4857 0.4580 -0.8600 0.4319 -0.7639 0.5055 0.4696 0.4536 -0.8994 0.4696 -0.8520 0.4430 0.4706 -0.8598 0.4547 0.4457 -0.8849 0.4678 0.4383 0.7298 -0.4244 -0.4175 -0.3615 1.6934 0.7791 0.7932 0.8071 1.6844 0.7950 1.8669 0.7683 0.7952 0.7750 1.6740 0.8064 1.7080 0.7906 0.7903 1.7049 0.8142 0.7974 1.6826 0.8068 0.7902 3.6107 0.9824 0.9891 1.0544 1.6934 0.7791 0.7932 0.8071 1.6844 0.7950 1.8669 0.7683 0.7952 0.7750 1.6740 0.8064 1.7080 0.7906 0.7903 1.7049 0.8142 0.7974 1.6826 0.8068 0.7902 3.6107 0.9824 0.9891 1.0544 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.4957 0.5775 0.5439 0.2827 0.2155 0.6977 0.1067 0.7952 0.6888 0.1664 0.2170 0.7630 0.8460 0.6383 0.7814 0.7050 0.1810 0.6841 0.7636 0.1279 0.6229 0.7880 0.8289 0.8359 1.0188 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010331454 -857.903958232473 18.09242 -17.10405 0.98837 0.65718 -0.80865 -0.15148 -2.09549 2.08041 -0.01508 1.00002 2.54186 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:.9703,2.1709,-.0268;1.6517,1.4931,.4383;.9769,1.9232,-1.0124;2.515,-.2029,.2513;.8577,-.552,2.8258;.5997,.0828,3.4969;-1.3003,1.4175,.7462;.0287,1.9281,.3115;.0581,-.7106,2.2993;-1.9933,2.074,.8439;2.4586,.4701,.9535;1.9702,.0562,1.7082;-.0943,-2.5157,-1.3345;-.2787,-2.8962,-.4716;-.748,-1.8051,-1.41;.9372,1.198,-2.4037;1.4359,.3762,-2.2253;.021,.9177,-2.5021;2.1365,-1.1005,-1.3833;1.348,-1.7022,-1.3387;2.8246,-1.5811,-1.8481;-1.8466,.1289,.3103;-1.5571,-.0859,-1.0702;-1.1784,-.9007,1.0218;-3.2013,.0699,.5212; 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 822.1978567813 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 2.035e-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 0.016 sec Total time needed 0.027 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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