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:1.142,1.8072,-.9474;1.5094,1.824,.0114;1.7318,1.1855,-1.5404;1.7928,.7506,1.6701;-.3666,2.5044,2.6991;-1.0101,1.882,2.3267;-1.0287,.611,-.6227;.2123,1.3691,-.8657;-.4032,2.3739,3.6481;-1.8388,.9786,-.9844;1.8645,1.6909,1.4779;1.1122,2.0925,1.9799;-.961,-2.7997,-2.1209;-1.478,-2.2742,-1.4955;-1.1193,-3.7119,-1.8702;2.4386,.1865,-2.3178;3.3959,.1835,-2.2613;2.1153,-.7133,-2.0102;1.5211,-2.0163,-1.3219;.6957,-2.3329,-1.75;1.2318,-1.7749,-.4355;-1.2685,-.2717,.5198;-2.087,-1.3376,.1372;-.0185,-.7504,.9542;-1.8935,.4187,1.5758; 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 805.6118722728 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 1.871e-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 0.021 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:1.142,1.8072,-.9474;1.5094,1.824,.0114;1.7318,1.1855,-1.5404;1.7928,.7506,1.6701;-.3666,2.5044,2.6991;-1.0101,1.882,2.3267;-1.0287,.611,-.6227;.2123,1.3691,-.8657;-.4032,2.3739,3.6481;-1.8388,.9786,-.9844;1.8645,1.6909,1.4779;1.1122,2.0925,1.9799;-.961,-2.7997,-2.1209;-1.478,-2.2742,-1.4955;-1.1193,-3.7119,-1.8702;2.4386,.1865,-2.3178;3.3959,.1835,-2.2613;2.1153,-.7133,-2.0102;1.5211,-2.0163,-1.3219;.6957,-2.3329,-1.75;1.2318,-1.7749,-.4355;-1.2685,-.2717,.5198;-2.087,-1.3376,.1372;-.0185,-.7504,.9542;-1.8935,.4187,1.5758; -857.97840115 805.61187227 -1663.59027342 -2794.76626365 1131.17599022 -1710.79081276 852.81241161 2.00605759 51.000031252407 51.000031252407 102.000062504813 -54.242610109414 -4.636303245231 -58.878913354645 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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-530.8337 -530.5980 -530.5438 -530.3321 -192.0287 -35.5197 -34.2952 -34.1645 -32.2865 -31.0937 -30.9150 -30.6597 -30.5960 -30.2650 -30.0987 -17.7592 -17.5831 -17.4162 -16.8470 -16.8184 -16.6664 -16.4683 -16.1579 -15.7921 -15.1449 -15.0950 -14.1082 -13.4008 -13.2635 -12.9193 -12.8710 -12.6958 -12.5452 -12.3893 -12.1954 -11.9282 -11.7576 -11.4253 -11.1888 -10.7750 -10.7291 -10.5591 -10.3116 -10.2930 -10.1706 2.4999 3.2250 3.5745 3.9447 4.1095 5.1936 6.1344 6.1906 6.4475 7.6132 7.9406 8.2954 8.6002 9.0646 9.3089 9.9904 10.1796 11.1191 12.3989 13.4984 13.9550 15.0899 20.0937 21.1808 22.2193 22.4882 23.2520 23.5499 23.9515 24.0288 24.4397 24.7873 25.4146 25.6562 25.9823 26.1979 26.3475 26.9074 26.9852 27.3111 28.1452 28.1780 28.5972 28.9493 30.0191 30.4697 30.7559 31.0892 31.4150 31.5068 31.8131 32.2718 32.2983 32.5452 32.8966 32.9104 33.2714 33.8798 34.0009 34.1141 34.7192 34.9947 35.3922 36.0102 36.6125 37.0469 37.5316 37.7585 38.8478 39.0836 40.5361 41.2679 41.9857 42.5084 44.9831 46.0220 46.3833 46.6354 47.0863 47.4229 47.6003 47.7025 47.7767 47.8949 47.9721 48.0197 48.0538 48.0971 48.3323 48.5017 48.5848 48.7679 49.0292 49.0965 49.3278 49.4670 49.8358 50.2571 50.8093 51.1549 51.7954 51.9583 52.8009 53.2025 53.4705 54.3294 54.8694 56.8437 61.9139 65.9821 66.3867 66.6613 66.9020 67.6579 68.1642 68.3589 69.1779 70.7808 72.4664 73.2507 73.5153 74.2230 74.5117 74.8052 75.9595 78.4094 79.7874 83.7021 88.5085 88.9208 89.3350 270.8672 688.2805 689.1139 691.9290 692.8296 694.8408 696.0478 697.9498 890.4554 891.2132 899.1658 -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 -0.895763 0.490775 0.495818 0.438137 -0.857907 0.471976 -0.762384 0.510993 0.431171 0.451052 -0.868334 0.471237 -0.848538 0.465116 0.427311 -0.878244 0.435221 0.478206 -0.890540 0.464107 0.441536 0.733590 -0.392780 -0.413410 -0.398344 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 8.8958 0.5092 0.5042 0.5619 8.8579 0.5280 8.7624 0.4890 0.5688 0.5489 8.8683 0.5288 8.8485 0.5349 0.5727 8.8782 0.5648 0.5218 8.8905 0.5359 0.5585 4.2664 9.3928 9.4134 9.3983 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 -0.8958 0.4908 0.4958 0.4381 -0.8579 0.4720 -0.7624 0.5110 0.4312 0.4511 -0.8683 0.4712 -0.8485 0.4651 0.4273 -0.8782 0.4352 0.4782 -0.8905 0.4641 0.4415 0.7336 -0.3928 -0.4134 -0.3983 1.6867 0.7867 0.7798 0.8004 1.6838 0.7907 1.8670 0.7601 0.7956 0.7752 1.6994 0.8024 1.6871 0.7929 0.7983 1.6743 0.7929 0.7965 1.6654 0.8081 0.8093 3.6099 1.0201 0.9904 1.0177 1.6867 0.7867 0.7798 0.8004 1.6838 0.7907 1.8670 0.7601 0.7956 0.7752 1.6994 0.8024 1.6871 0.7929 0.7983 1.6743 0.7929 0.7965 1.6654 0.8081 0.8093 3.6099 1.0201 0.9904 1.0177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5504 0.5248 0.5414 0.2346 0.2513 0.7743 0.6916 0.7960 0.1611 0.2134 0.7650 0.8467 0.6418 0.7112 0.7991 0.1440 0.7896 0.5968 0.1970 0.6664 0.7497 0.9076 0.8697 0.8867 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009856615 -857.900578915508 12.58493 -11.98520 0.59973 3.55374 -3.62047 -0.06674 -6.37866 6.73812 0.35946 0.70238 1.78532 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:1.1431,1.8093,-.9465;1.5084,1.8296,.0134;1.7345,1.1862,-1.5362;1.7955,.7513,1.6722;-.3665,2.5006,2.6986;-1.0096,1.8781,2.3257;-1.0303,.6136,-.6241;.2137,1.3698,-.8659;-.4074,2.3741,3.6483;-1.8401,.9802,-.9864;1.8668,1.6915,1.4793;1.115,2.093,1.982;-.9618,-2.802,-2.1185;-1.4786,-2.276,-1.4938;-1.1203,-3.714,-1.8677;2.4373,.1859,-2.3179;3.3952,.1825,-2.2671;2.1158,-.7143,-2.0098;1.5209,-2.018,-1.3218;.6955,-2.3317,-1.751;1.2306,-1.776,-.4359;-1.2698,-.2712,.5174;-2.0867,-1.3394,.1364;-.0178,-.7464,.9506;-1.8933,.4184,1.5749; 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 805.5477629297 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 1.872e-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:1.1431,1.8093,-.9465;1.5084,1.8296,.0134;1.7345,1.1862,-1.5362;1.7955,.7513,1.6722;-.3665,2.5006,2.6986;-1.0096,1.8781,2.3257;-1.0303,.6136,-.6241;.2137,1.3698,-.8659;-.4074,2.3741,3.6483;-1.8401,.9802,-.9864;1.8668,1.6915,1.4793;1.115,2.093,1.982;-.9618,-2.802,-2.1185;-1.4786,-2.276,-1.4938;-1.1203,-3.714,-1.8677;2.4373,.1859,-2.3179;3.3952,.1825,-2.2671;2.1158,-.7143,-2.0098;1.5209,-2.018,-1.3218;.6955,-2.3317,-1.751;1.2306,-1.776,-.4359;-1.2698,-.2712,.5174;-2.0867,-1.3394,.1364;-.0178,-.7464,.9506;-1.8933,.4184,1.5749; -857.97844024 805.54776293 -1663.52620317 -2794.64583062 1131.11962745 -1710.78627190 852.80783166 2.00606304 51.000035605993 51.000035605993 102.000071211985 -54.242121632774 -4.636223394345 -58.878345027119 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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46.0244 46.3760 46.6312 47.0788 47.4246 47.5959 47.7064 47.7792 47.8972 47.9763 48.0245 48.0576 48.1000 48.3367 48.5047 48.5867 48.7604 49.0240 49.0885 49.3321 49.4668 49.8369 50.2652 50.8173 51.1594 51.7825 51.9532 52.7955 53.2015 53.4705 54.3241 54.8600 56.8392 61.8997 65.9774 66.3938 66.6624 66.9007 67.6661 68.1672 68.3580 69.1781 70.7807 72.4612 73.2538 73.5325 74.2121 74.5159 74.8109 75.9346 78.3509 79.7472 83.6874 88.4949 88.9270 89.3191 270.8501 688.2880 689.1269 691.9282 692.8213 694.8237 696.0453 697.9374 890.4517 891.2040 899.1549 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 -0.895574 0.490926 0.495623 0.438201 -0.858371 0.472156 -0.762542 0.511176 0.431127 0.450982 -0.868352 0.471318 -0.848814 0.465137 0.427294 -0.878184 0.435168 0.478094 -0.890439 0.464126 0.441540 0.734418 -0.392938 -0.413727 -0.398346 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 8.8956 0.5091 0.5044 0.5618 8.8584 0.5278 8.7625 0.4888 0.5689 0.5490 8.8684 0.5287 8.8488 0.5349 0.5727 8.8782 0.5648 0.5219 8.8904 0.5359 0.5585 4.2656 9.3929 9.4137 9.3983 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 -0.8956 0.4909 0.4956 0.4382 -0.8584 0.4722 -0.7625 0.5112 0.4311 0.4510 -0.8684 0.4713 -0.8488 0.4651 0.4273 -0.8782 0.4352 0.4781 -0.8904 0.4641 0.4415 0.7344 -0.3929 -0.4137 -0.3983 1.6871 0.7866 0.7800 0.8003 1.6831 0.7906 1.8669 0.7599 0.7957 0.7753 1.6996 0.8022 1.6866 0.7929 0.7983 1.6744 0.7929 0.7966 1.6656 0.8080 0.8094 3.6088 1.0203 0.9898 1.0177 1.6871 0.7866 0.7800 0.8003 1.6831 0.7906 1.8669 0.7599 0.7957 0.7753 1.6996 0.8022 1.6866 0.7929 0.7983 1.6744 0.7929 0.7966 1.6656 0.8080 0.8094 3.6088 1.0203 0.9898 1.0177 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5503 0.5251 0.5415 0.2347 0.2512 0.7744 0.6911 0.7961 0.1608 0.2130 0.7651 0.8468 0.6420 0.7110 0.7992 0.1436 0.7896 0.5970 0.1969 0.6667 0.7496 0.9073 0.8692 0.8864 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009853357 -857.900600797003 12.58496 -11.98677 0.59819 3.55190 -3.61294 -0.06104 -6.36293 6.72345 0.36052 0.70110 1.78205 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:1.1463,1.8142,-.9421;1.516,1.8283,.017;1.7325,1.1919,-1.5372;1.8045,.7564,1.6779;-.3681,2.4928,2.698;-1.0074,1.8673,2.3231;-1.0331,.6198,-.6275;.2163,1.3754,-.8616;-.4176,2.3733,3.6487;-1.8419,.9846,-.992;1.8726,1.6967,1.4843;1.1187,2.0951,1.9863;-.9648,-2.8067,-2.1139;-1.4805,-2.2804,-1.4889;-1.1217,-3.7186,-1.8622;2.4343,.186,-2.3181;3.3929,.1804,-2.2761;2.1137,-.7146,-2.0102;1.5209,-2.0206,-1.3217;.6968,-2.3359,-1.751;1.2283,-1.7784,-.4366;-1.2717,-.2689,.5119;-2.0857,-1.3407,.1323;-.0168,-.74,.9436;-1.8944,.4181,1.5717; 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 805.3606780458 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 1.875e-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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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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46.0240 46.3628 46.6164 47.0682 47.4207 47.6020 47.7065 47.7849 47.9028 47.9881 48.0311 48.0541 48.1058 48.3427 48.5055 48.5860 48.7471 49.0157 49.0806 49.3312 49.4608 49.8424 50.2798 50.8329 51.1647 51.7709 51.9489 52.7902 53.1998 53.4808 54.3251 54.8430 56.8271 61.8791 65.9820 66.3870 66.6763 66.9233 67.6695 68.2045 68.3509 69.1656 70.7774 72.4634 73.2298 73.5787 74.2283 74.4950 74.8256 75.9140 78.2987 79.6500 83.6645 88.4712 88.9298 89.2997 270.8156 688.3026 689.1598 691.9321 692.7918 694.8242 696.0271 697.9131 890.4428 891.1842 899.1289 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 -0.895204 0.490942 0.495880 0.438075 -0.859290 0.472562 -0.762720 0.511428 0.430996 0.450916 -0.867843 0.471506 -0.849415 0.465255 0.427090 -0.878610 0.435108 0.477994 -0.890289 0.463932 0.441602 0.736014 -0.393209 -0.414335 -0.398386 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 8.8952 0.5091 0.5041 0.5619 8.8593 0.5274 8.7627 0.4886 0.5690 0.5491 8.8678 0.5285 8.8494 0.5347 0.5729 8.8786 0.5649 0.5220 8.8903 0.5361 0.5584 4.2640 9.3932 9.4143 9.3984 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 -0.8952 0.4909 0.4959 0.4381 -0.8593 0.4726 -0.7627 0.5114 0.4310 0.4509 -0.8678 0.4715 -0.8494 0.4653 0.4271 -0.8786 0.4351 0.4780 -0.8903 0.4639 0.4416 0.7360 -0.3932 -0.4143 -0.3984 1.6881 0.7866 0.7800 0.8001 1.6818 0.7904 1.8669 0.7598 0.7959 0.7753 1.7002 0.8021 1.6856 0.7930 0.7985 1.6737 0.7930 0.7967 1.6658 0.8082 0.8094 3.6065 1.0205 0.9888 1.0178 1.6881 0.7866 0.7800 0.8001 1.6818 0.7904 1.8669 0.7598 0.7959 0.7753 1.7002 0.8021 1.6856 0.7930 0.7985 1.6737 0.7930 0.7967 1.6658 0.8082 0.8094 3.6065 1.0205 0.9888 1.0178 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.5497 0.5263 0.5418 0.2351 0.2501 0.7749 0.6898 0.7962 0.1606 0.2126 0.7651 0.8472 0.6421 0.7104 0.7993 0.1430 0.7897 0.5975 0.1966 0.6675 0.7495 0.9064 0.8685 0.8854 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009844663 -857.900631309198 12.58921 -11.98924 0.59997 3.53217 -3.59271 -0.06054 -6.32838 6.68760 0.35922 0.70190 1.78409 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:1.1476,1.8157,-.9398;1.5154,1.832,.02;1.7343,1.1922,-1.5322;1.8103,.7586,1.6793;-.3688,2.4894,2.6976;-1.0064,1.8626,2.3217;-1.0331,.6219,-.6291;.2173,1.3779,-.8609;-.4218,2.3724,3.6483;-1.8417,.9866,-.9949;1.8752,1.6992,1.4858;1.1204,2.0948,1.9886;-.9663,-2.8099,-2.1123;-1.4808,-2.2827,-1.4869;-1.1224,-3.7215,-1.8592;2.4318,.1864,-2.3187;3.3905,.1792,-2.2818;2.1115,-.7141,-2.0109;1.5211,-2.0217,-1.322;.6973,-2.3388,-1.7507;1.2281,-1.7786,-.4372;-1.2714,-.2672,.5099;-2.0851,-1.3386,.129;-.0171,-.7393,.942;-1.8957,.4188,1.5695; 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 805.3193659218 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 1.875e-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 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44.9303 46.0216 46.3633 46.6121 47.0709 47.4175 47.6027 47.7077 47.7859 47.9006 47.9902 48.0322 48.0500 48.1068 48.3468 48.5028 48.5877 48.7447 49.0184 49.0860 49.3352 49.4631 49.8463 50.2874 50.8389 51.1681 51.7767 51.9572 52.7857 53.2013 53.4821 54.3362 54.8420 56.8256 61.8871 66.0002 66.3673 66.6849 66.9397 67.6628 68.2251 68.3495 69.1685 70.7813 72.4698 73.2418 73.5960 74.2375 74.4755 74.8300 75.9181 78.2843 79.6484 83.6723 88.4707 88.9267 89.3051 270.8161 688.3078 689.1760 691.9368 692.7881 694.8260 696.0265 697.9106 890.4414 891.1856 899.1244 -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 -0.895028 0.491094 0.495716 0.438058 -0.859707 0.472742 -0.762576 0.511477 0.431009 0.450961 -0.867681 0.471547 -0.849538 0.465245 0.426954 -0.878589 0.435110 0.477941 -0.890142 0.463800 0.441560 0.735971 -0.393111 -0.414440 -0.398374 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 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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 0.0000 -0.0000 0.0000 0.5494 0.5266 0.5419 0.2353 0.2500 0.7751 0.6892 0.7962 0.1606 0.2125 0.7650 0.8476 0.6420 0.7102 0.7995 0.1429 0.7897 0.5977 0.1965 0.6678 0.7495 0.9063 0.8686 0.8850 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009841763 -857.900642048547 12.59259 -11.98842 0.60418 3.52051 -3.57965 -0.05915 -6.30932 6.67290 0.36358 0.70761 1.79861 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:1.1506,1.8191,-.9337;1.5172,1.8357,.0265;1.7351,1.1948,-1.5255;1.8265,.7643,1.6854;-.3705,2.4803,2.6973;-1.007,1.8532,2.3195;-1.031,.627,-.6324;.219,1.3861,-.8584;-.43,2.3676,3.6473;-1.8389,.9911,-1.0018;1.8805,1.7051,1.4895;1.1223,2.094,1.9928;-.9681,-2.8206,-2.1078;-1.4805,-2.2892,-1.4835;-1.1255,-3.7308,-1.8499;2.4254,.1875,-2.3193;3.3839,.1778,-2.2934;2.1066,-.7132,-2.012;1.5209,-2.0249,-1.3233;.6968,-2.3422,-1.7514;1.2279,-1.7789,-.4393;-1.2703,-.262,.5049;-2.0837,-1.3319,.1201;-.0181,-.7366,.9395;-1.899,.4224,1.5632; 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 805.3231969483 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 1.875e-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 0.019 sec Total time needed 0.029 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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46.0209 46.3626 46.6073 47.0881 47.4173 47.6103 47.7084 47.7896 47.8969 47.9950 48.0380 48.0460 48.1143 48.3574 48.5064 48.5961 48.7483 49.0294 49.0998 49.3425 49.4648 49.8585 50.3067 50.8530 51.1811 51.7963 51.9800 52.7821 53.2072 53.4842 54.3583 54.8460 56.8342 61.9318 66.0459 66.3384 66.7075 66.9864 67.6573 68.2827 68.3528 69.1862 70.7979 72.4881 73.2645 73.6223 74.2762 74.4482 74.8674 75.9345 78.2986 79.6745 83.7088 88.4767 88.9249 89.3263 270.8419 688.3170 689.2071 691.9498 692.7849 694.8434 696.0318 697.9021 890.4521 891.1882 899.1246 -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 -0.895198 0.491587 0.495745 0.437950 -0.860710 0.473223 -0.761695 0.511610 0.431065 0.450976 -0.867235 0.471821 -0.849825 0.465135 0.426823 -0.878807 0.435120 0.477738 -0.889723 0.463694 0.441398 0.735055 -0.392933 -0.414237 -0.398579 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 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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 0.0000 -0.0000 0.5484 0.5273 0.5420 0.2358 0.2494 0.7759 0.6877 0.7961 0.1607 0.2126 0.7650 0.8491 0.6415 0.7099 0.7996 0.1425 0.7897 0.5981 0.1965 0.6682 0.7498 0.9059 0.8699 0.8836 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009835765 -857.900651644902 12.59746 -11.98603 0.61143 3.48628 -3.53950 -0.05322 -6.26497 6.63534 0.37037 0.71684 1.82205 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:1.1527,1.8213,-.9307;1.5191,1.8367,.0298;1.7359,1.1971,-1.5234;1.8354,.7674,1.6892;-.3714,2.476,2.6977;-1.0076,1.8494,2.3183;-1.0295,.6302,-.6345;.2204,1.3896,-.8573;-.4333,2.3636,3.6476;-1.8371,.9936,-1.0049;1.8821,1.7083,1.492;1.1216,2.0928,1.9953;-.9684,-2.8253,-2.1055;-1.4809,-2.2926,-1.4824;-1.1253,-3.7348,-1.845;2.4218,.1887,-2.3202;3.3805,.1771,-2.2995;2.1028,-.7121,-2.0141;1.5199,-2.0248,-1.3238;.6976,-2.3495,-1.75;1.2268,-1.7798,-.4396;-1.2704,-.2594,.5016;-2.0839,-1.329,.1161;-.0189,-.7337,.9374;-1.8998,.4249,1.56; 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 805.3489487133 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 1.875e-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 0.012 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 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44.9513 46.0306 46.3639 46.6133 47.0980 47.4211 47.6164 47.7114 47.7939 47.8972 48.0018 48.0403 48.0472 48.1164 48.3601 48.5109 48.6025 48.7512 49.0345 49.1027 49.3516 49.4715 49.8658 50.3078 50.8585 51.1835 51.7994 51.9851 52.7842 53.2118 53.4868 54.3614 54.8394 56.8358 61.9496 66.0539 66.3531 66.7188 67.0176 67.6604 68.3062 68.3604 69.1843 70.8069 72.4974 73.2719 73.6385 74.2940 74.4494 74.9011 75.9440 78.3102 79.6896 83.7194 88.4717 88.9305 89.3307 270.8512 688.3188 689.2221 691.9529 692.7890 694.8625 696.0252 697.9104 890.4613 891.1844 899.1230 -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 -0.895169 0.491747 0.495728 0.437872 -0.860952 0.473447 -0.761341 0.511687 0.431006 0.450989 -0.867207 0.471997 -0.849804 0.465157 0.426694 -0.878905 0.435072 0.477886 -0.889898 0.463626 0.441437 0.734840 -0.393018 -0.414080 -0.398810 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 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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 0.0000 -0.0000 0.0000 0.5480 0.5277 0.5420 0.2359 0.2490 0.7763 0.6870 0.7962 0.1611 0.2125 0.7650 0.8498 0.6410 0.7098 0.7997 0.1426 0.7898 0.5983 0.1961 0.6683 0.7498 0.9057 0.8706 0.8827 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009832341 -857.900660788548 12.60362 -11.98783 0.61579 3.45595 -3.51956 -0.06362 -6.23977 6.61226 0.37249 0.72249 1.83643 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:1.1554,1.8236,-.9282;1.5225,1.8363,.0325;1.7362,1.1993,-1.5233;1.8434,.7712,1.6933;-.3723,2.4722,2.6988;-1.0081,1.8464,2.3171;-1.0279,.6338,-.6366;.2223,1.3926,-.8554;-.4345,2.357,3.6486;-1.8351,.9966,-1.0076;1.8828,1.712,1.4949;1.1191,2.0921,1.997;-.9674,-2.8323,-2.1026;-1.4802,-2.2966,-1.4827;-1.1251,-3.7405,-1.838;2.4186,.189,-2.3212;3.3774,.1767,-2.3052;2.1,-.712,-2.0149;1.5185,-2.0258,-1.3244;.696,-2.3501,-1.7501;1.2256,-1.7791,-.4406;-1.2708,-.2568,.4981;-2.0853,-1.3258,.1119;-.0203,-.7313,.9352;-1.9006,.4275,1.5568; 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 805.2992196892 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 1.875e-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 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46.0389 46.3641 46.6178 47.1029 47.4253 47.6192 47.7110 47.7959 47.8953 48.0030 48.0403 48.0458 48.1169 48.3600 48.5152 48.6045 48.7496 49.0349 49.1002 49.3532 49.4687 49.8676 50.3102 50.8610 51.1837 51.7942 51.9837 52.7808 53.2139 53.4842 54.3603 54.8388 56.8373 61.9528 66.0509 66.3752 66.7208 67.0479 67.6563 68.3224 68.3709 69.1820 70.8085 72.4997 73.2714 73.6422 74.3140 74.4722 74.9347 75.9410 78.3090 79.6926 83.7185 88.4588 88.9303 89.3287 270.8474 688.3196 689.2307 691.9602 692.7935 694.8868 696.0294 697.9173 890.4672 891.1749 899.1169 -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 -0.895330 0.491805 0.495736 0.437713 -0.861079 0.473685 -0.761187 0.511753 0.431000 0.451082 -0.867176 0.472172 -0.849787 0.465098 0.426798 -0.879043 0.435074 0.477817 -0.889901 0.463747 0.441361 0.734825 -0.393174 -0.413814 -0.399172 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 8.8953 0.5082 0.5043 0.5623 8.8611 0.5263 8.7612 0.4882 0.5690 0.5489 8.8672 0.5278 8.8498 0.5349 0.5732 8.8790 0.5649 0.5222 8.8899 0.5363 0.5586 4.2652 9.3932 9.4138 9.3992 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 -0.8953 0.4918 0.4957 0.4377 -0.8611 0.4737 -0.7612 0.5118 0.4310 0.4511 -0.8672 0.4722 -0.8498 0.4651 0.4268 -0.8790 0.4351 0.4778 -0.8899 0.4637 0.4414 0.7348 -0.3932 -0.4138 -0.3992 1.6875 0.7856 0.7803 0.7993 1.6800 0.7898 1.8689 0.7596 0.7959 0.7752 1.7006 0.8015 1.6849 0.7933 0.7987 1.6727 0.7930 0.7971 1.6663 0.8084 0.8095 3.6078 1.0205 0.9891 1.0170 1.6875 0.7856 0.7803 0.7993 1.6800 0.7898 1.8689 0.7596 0.7959 0.7752 1.7006 0.8015 1.6849 0.7933 0.7987 1.6727 0.7930 0.7971 1.6663 0.8084 0.8095 3.6078 1.0205 0.9891 1.0170 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.5477 0.5280 0.5419 0.2360 0.2487 0.7768 0.6863 0.7962 0.1617 0.2125 0.7649 0.8501 0.6402 0.7099 0.7996 0.1426 0.7897 0.5983 0.1962 0.6681 0.7498 0.9056 0.8715 0.8816 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009829369 -857.900667863272 12.61360 -11.99434 0.61926 3.43085 -3.50029 -0.06944 -6.21587 6.58798 0.37211 0.72579 1.84481 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:1.157,1.825,-.9273;1.5236,1.8378,.0337;1.7367,1.2,-1.5228;1.8479,.7737,1.6962;-.3724,2.4691,2.6998;-1.009,1.8447,2.3169;-1.0269,.6364,-.6381;.2234,1.3944,-.8545;-.4336,2.3509,3.6494;-1.834,.9991,-1.0097;1.883,1.7142,1.4963;1.1178,2.0924,1.9982;-.9666,-2.8368,-2.1007;-1.4808,-2.2997,-1.4832;-1.1234,-3.7444,-1.8333;2.4167,.1891,-2.3221;3.3755,.1757,-2.3083;2.0978,-.7119,-2.0159;1.5175,-2.0254,-1.3243;.6955,-2.352,-1.7494;1.2244,-1.7781,-.4408;-1.271,-.2548,.496;-2.0864,-1.3225,.1083;-.0213,-.7306,.9336;-1.9013,.4295,1.5548; 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 805.2821133576 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 1.876e-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 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46.0373 46.3660 46.6206 47.1076 47.4301 47.6213 47.7114 47.7978 47.8946 48.0055 48.0395 48.0459 48.1159 48.3595 48.5177 48.6087 48.7520 49.0322 49.0996 49.3572 49.4716 49.8706 50.3103 50.8628 51.1813 51.7949 51.9850 52.7804 53.2158 53.4819 54.3587 54.8357 56.8337 61.9452 66.0536 66.3761 66.7207 67.0630 67.6538 68.3298 68.3801 69.1863 70.8072 72.4988 73.2728 73.6434 74.3215 74.4809 74.9633 75.9503 78.3063 79.7019 83.7141 88.4552 88.9240 89.3274 270.8439 688.3194 689.2348 691.9586 692.7977 694.8942 696.0315 697.9252 890.4674 891.1708 899.1141 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 -0.895428 0.491892 0.495695 0.437597 -0.861122 0.473840 -0.761224 0.511771 0.430985 0.451124 -0.867262 0.472284 -0.849715 0.465064 0.426833 -0.879073 0.435046 0.477855 -0.890033 0.463785 0.441383 0.734899 -0.393166 -0.413668 -0.399364 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 8.8954 0.5081 0.5043 0.5624 8.8611 0.5262 8.7612 0.4882 0.5690 0.5489 8.8673 0.5277 8.8497 0.5349 0.5732 8.8791 0.5650 0.5221 8.8900 0.5362 0.5586 4.2651 9.3932 9.4137 9.3994 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 -0.8954 0.4919 0.4957 0.4376 -0.8611 0.4738 -0.7612 0.5118 0.4310 0.4511 -0.8673 0.4723 -0.8497 0.4651 0.4268 -0.8791 0.4350 0.4779 -0.8900 0.4638 0.4414 0.7349 -0.3932 -0.4137 -0.3994 1.6874 0.7855 0.7803 0.7993 1.6801 0.7897 1.8688 0.7595 0.7959 0.7752 1.7004 0.8014 1.6850 0.7933 0.7987 1.6727 0.7931 0.7970 1.6662 0.8083 0.8095 3.6077 1.0204 0.9893 1.0168 1.6874 0.7855 0.7803 0.7993 1.6801 0.7897 1.8688 0.7595 0.7959 0.7752 1.7004 0.8014 1.6850 0.7933 0.7987 1.6727 0.7931 0.7970 1.6662 0.8083 0.8095 3.6077 1.0204 0.9893 1.0168 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.5476 0.5281 0.5417 0.2359 0.2487 0.7772 0.6859 0.7962 0.1620 0.2126 0.7649 0.8500 0.6397 0.7101 0.7996 0.1426 0.7898 0.5983 0.1961 0.6681 0.7497 0.9057 0.8719 0.8811 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009827355 -857.900668454705 12.62121 -11.99985 0.62136 3.41160 -3.48675 -0.07515 -6.19675 6.57200 0.37524 0.72976 1.85490 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:1.157,1.825,-.9273;1.5236,1.8378,.0337;1.7367,1.2,-1.5228;1.8479,.7737,1.6962;-.3724,2.4691,2.6998;-1.009,1.8447,2.3169;-1.0269,.6364,-.6381;.2234,1.3944,-.8545;-.4336,2.3509,3.6494;-1.834,.9991,-1.0097;1.883,1.7142,1.4963;1.1178,2.0924,1.9982;-.9666,-2.8368,-2.1007;-1.4808,-2.2997,-1.4832;-1.1234,-3.7444,-1.8333;2.4167,.1891,-2.3221;3.3755,.1757,-2.3083;2.0978,-.7119,-2.0159;1.5175,-2.0254,-1.3243;.6955,-2.352,-1.7494;1.2244,-1.7781,-.4408;-1.271,-.2548,.496;-2.0864,-1.3225,.1083;-.0213,-.7306,.9336;-1.9013,.4295,1.5548; 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 805.2821133576 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 1.876e-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 0.009 sec Total time needed 0.020 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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