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:1.0509,1.372,1.1896;1.3449,.5072,1.6811;1.4393,1.3728,.2112;2.2735,-1.3156,1.7033;-.5373,2.5337,-1.9837;-1.0099,1.9572,-2.5892;-1.4186,1.1898,.5788;.0413,1.3304,1.0581;-.9947,2.3851,-1.1454;-2.0817,1.5253,1.1843;1.7054,-.7802,2.3112;.8985,-1.2916,2.4305;1.0854,-1.4638,-1.3685;.3322,-1.3956,-.7493;.7252,-1.8571,-2.167;1.7432,1.2969,-1.199;1.0147,1.8129,-1.6202;1.5887,.3702,-1.4533;3.069,-2.1264,.4564;3.8692,-1.6823,.1811;2.4643,-2.0749,-.3043;-1.8235,-.1398,.055;-.8356,-1.0947,.476;-3.0556,-.4932,.5485;-1.8028,-.1204,-1.3387; 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 821.5658145838 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 2.057e-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:1.0509,1.372,1.1896;1.3449,.5072,1.6811;1.4393,1.3728,.2112;2.2735,-1.3156,1.7033;-.5373,2.5337,-1.9837;-1.0099,1.9572,-2.5892;-1.4186,1.1898,.5788;.0413,1.3304,1.0581;-.9947,2.3851,-1.1454;-2.0817,1.5253,1.1843;1.7054,-.7802,2.3112;.8985,-1.2916,2.4305;1.0854,-1.4638,-1.3685;.3322,-1.3956,-.7493;.7252,-1.8571,-2.167;1.7432,1.2969,-1.199;1.0147,1.8129,-1.6202;1.5887,.3702,-1.4533;3.069,-2.1264,.4564;3.8692,-1.6823,.1811;2.4643,-2.0749,-.3043;-1.8235,-.1398,.055;-.8356,-1.0947,.476;-3.0556,-.4932,.5485;-1.8028,-.1204,-1.3387; -857.98180949 821.56581458 -1679.54762407 -2826.14151169 1146.59388762 -1710.76920266 852.78739317 2.00609110 51.000141181841 51.000141181841 102.000282363682 -54.237408825675 -4.638187577250 -58.875596402925 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 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-531.0851 -530.9855 -530.8847 -530.7540 -530.7361 -191.9663 -35.4496 -34.2152 -34.0238 -32.4059 -31.4618 -31.2368 -30.9411 -30.7617 -30.5988 -30.3034 -17.8596 -17.5590 -17.5382 -17.2591 -16.9399 -16.8687 -16.7664 -16.3874 -15.8057 -15.1000 -14.9610 -14.0856 -13.9241 -13.3759 -13.2156 -13.1314 -12.7216 -12.6048 -12.5222 -12.3239 -11.9262 -11.7530 -11.3306 -11.2134 -11.1097 -10.9779 -10.7845 -10.6952 -10.4854 -10.4075 2.0827 3.1812 3.4142 3.9500 4.2105 5.2495 6.1718 6.4606 6.6915 6.9819 7.5973 7.8515 8.0409 8.3122 8.9073 9.3662 9.7487 10.5605 12.1423 12.8412 14.4450 15.2676 19.7664 21.1896 21.5520 22.3637 22.9471 23.1389 23.7868 24.2094 24.7032 24.8109 24.8948 25.7957 25.9224 26.2076 26.4892 26.7182 26.8208 27.3155 27.6754 27.8146 28.3729 29.2845 30.1053 30.2634 30.4079 30.7149 31.0680 31.4073 32.0557 32.2273 32.5859 32.7486 33.0284 33.5880 33.8184 34.1730 34.4573 34.9587 35.3215 35.4269 35.7801 36.1799 36.6381 37.0285 37.1973 37.3900 37.8591 38.0968 38.6470 39.0611 40.4336 41.5262 45.0759 45.6444 45.9684 46.3217 46.4044 46.7249 47.1839 47.3986 47.4687 47.4724 47.5936 47.7104 47.7884 48.0252 48.0784 48.3423 48.4112 48.4388 48.6397 48.9783 49.0791 49.5417 50.4543 50.5914 51.0237 51.2434 51.7530 52.0612 52.7033 52.9714 53.2211 53.8508 54.6748 56.9404 61.2893 64.7916 65.3420 66.4976 66.7865 67.8571 68.3478 69.1808 69.6712 70.8344 72.2263 72.4360 72.6828 73.4874 73.9685 74.5896 75.0256 77.9879 78.4615 83.1013 87.7719 88.9844 89.3716 270.2936 687.9125 688.4946 691.4571 692.7966 694.5432 694.9629 697.9357 889.8389 891.5341 899.0553 -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 -0.894801 0.496340 0.487792 0.469327 -0.839733 0.437541 -0.783236 0.502434 0.453807 0.454505 -0.870854 0.446089 -0.882086 0.488460 0.446493 -0.892537 0.464020 0.449949 -0.854946 0.431716 0.457820 0.731691 -0.435539 -0.362839 -0.401412 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 8.8948 0.5037 0.5122 0.5307 8.8397 0.5625 8.7832 0.4976 0.5462 0.5455 8.8709 0.5539 8.8821 0.5115 0.5535 8.8925 0.5360 0.5501 8.8549 0.5683 0.5422 4.2683 9.4355 9.3628 9.4014 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 -0.8948 0.4963 0.4878 0.4693 -0.8397 0.4375 -0.7832 0.5024 0.4538 0.4545 -0.8709 0.4461 -0.8821 0.4885 0.4465 -0.8925 0.4640 0.4499 -0.8549 0.4317 0.4578 0.7317 -0.4355 -0.3628 -0.4014 1.6876 0.7808 0.7861 0.8059 1.7124 0.7968 1.8573 0.7728 0.7994 0.7761 1.6948 0.7895 1.6952 0.7814 0.7850 1.6812 0.8109 0.8156 1.6873 0.7946 0.8061 3.6156 0.9706 1.0553 1.0003 1.6876 0.7808 0.7861 0.8059 1.7124 0.7968 1.8573 0.7728 0.7994 0.7761 1.6948 0.7895 1.6952 0.7814 0.7850 1.6812 0.8109 0.8156 1.6873 0.7946 0.8061 3.6156 0.9706 1.0553 1.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5329 0.5151 0.5637 0.2431 0.2711 0.6360 0.1686 0.7835 0.7333 0.1577 0.2024 0.7639 0.7882 0.7746 0.6448 0.7824 0.1108 0.1100 0.1232 0.6528 0.7011 0.7949 0.6946 0.7877 1.0176 0.9404 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 10 11 12 13 12 14 12 17 12 20 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010608907 -857.900453070642 18.35939 -17.35315 1.00624 3.25885 -3.50538 -0.24653 -0.87129 0.38593 -0.48536 1.14406 2.90797 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:1.0508,1.371,1.1891;1.3417,.5074,1.683;1.4393,1.3657,.2114;2.2744,-1.314,1.704;-.5372,2.5353,-1.9826;-1.0095,1.9592,-2.5893;-1.4181,1.1891,.5776;.0412,1.3328,1.0584;-.9971,2.3878,-1.1451;-2.0825,1.528,1.1825;1.7063,-.7794,2.3133;.9006,-1.2915,2.4326;1.0838,-1.4586,-1.3702;.334,-1.4006,-.7453;.7242,-1.858,-2.1657;1.7429,1.2972,-1.1994;1.0144,1.8123,-1.6217;1.5907,.3704,-1.4557;3.0669,-2.1254,.4549;3.879,-1.6938,.1825;2.465,-2.0639,-.3075;-1.8252,-.1406,.0545;-.8383,-1.0968,.4762;-3.0572,-.493,.5478;-1.8038,-.1227,-1.3386; 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 821.4812815997 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 2.064e-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:1.0508,1.371,1.1891;1.3417,.5074,1.683;1.4393,1.3657,.2114;2.2744,-1.314,1.704;-.5372,2.5353,-1.9826;-1.0095,1.9592,-2.5893;-1.4181,1.1891,.5776;.0412,1.3328,1.0584;-.9971,2.3878,-1.1451;-2.0825,1.528,1.1825;1.7063,-.7794,2.3133;.9006,-1.2915,2.4326;1.0838,-1.4586,-1.3702;.334,-1.4006,-.7453;.7242,-1.858,-2.1657;1.7429,1.2972,-1.1994;1.0144,1.8123,-1.6217;1.5907,.3704,-1.4557;3.0669,-2.1254,.4549;3.879,-1.6938,.1825;2.465,-2.0639,-.3075;-1.8252,-.1406,.0545;-.8383,-1.0968,.4762;-3.0572,-.493,.5478;-1.8038,-.1227,-1.3386; -857.98179532 821.48128160 -1679.46307691 -2825.99883759 1146.53576067 -1710.76028050 852.77848518 2.00610160 51.000139653190 51.000139653190 102.000279306379 -54.236243319285 -4.638086674666 -58.874329993951 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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45.9903 46.3250 46.4071 46.7306 47.1750 47.4042 47.4671 47.4816 47.5993 47.7239 47.8001 48.0401 48.0821 48.3516 48.4145 48.4469 48.6519 48.9828 49.1092 49.5539 50.4662 50.6020 51.0262 51.2384 51.7599 52.0647 52.7263 52.9661 53.2327 53.8579 54.6498 56.9491 61.2864 64.7841 65.3318 66.4928 66.7826 67.8670 68.3538 69.2035 69.6545 70.8273 72.2139 72.4107 72.6238 73.4632 73.9834 74.5732 75.0068 77.9995 78.5082 83.0981 87.7638 89.0088 89.3992 270.3056 687.9111 688.4758 691.4369 692.8119 694.5342 694.9637 697.9429 889.8485 891.5506 899.0644 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 -0.894424 0.496313 0.487734 0.469259 -0.839599 0.437431 -0.783392 0.502317 0.453706 0.454160 -0.870778 0.445987 -0.881752 0.488192 0.446731 -0.892709 0.464026 0.450338 -0.855232 0.431631 0.457674 0.731380 -0.435722 -0.362465 -0.400806 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 8.8944 0.5037 0.5123 0.5307 8.8396 0.5626 8.7834 0.4977 0.5463 0.5458 8.8708 0.5540 8.8818 0.5118 0.5533 8.8927 0.5360 0.5497 8.8552 0.5684 0.5423 4.2686 9.4357 9.3625 9.4008 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 -0.8944 0.4963 0.4877 0.4693 -0.8396 0.4374 -0.7834 0.5023 0.4537 0.4542 -0.8708 0.4460 -0.8818 0.4882 0.4467 -0.8927 0.4640 0.4503 -0.8552 0.4316 0.4577 0.7314 -0.4357 -0.3625 -0.4008 1.6879 0.7810 0.7862 0.8059 1.7123 0.7968 1.8571 0.7730 0.7994 0.7764 1.6948 0.7894 1.6958 0.7816 0.7848 1.6811 0.8109 0.8151 1.6865 0.7949 0.8063 3.6159 0.9702 1.0558 1.0010 1.6879 0.7810 0.7862 0.8059 1.7123 0.7968 1.8571 0.7730 0.7994 0.7764 1.6948 0.7894 1.6958 0.7816 0.7848 1.6811 0.8109 0.8151 1.6865 0.7949 0.8063 3.6159 0.9702 1.0558 1.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5334 0.5150 0.5638 0.2428 0.2713 0.6363 0.1684 0.7836 0.7334 0.1575 0.2026 0.7642 0.7874 0.7747 0.6452 0.7822 0.1106 0.1105 0.1233 0.6530 0.7008 0.7950 0.6940 0.7875 1.0180 0.9415 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 10 11 12 13 12 14 12 17 12 20 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010604751 -857.900485926708 18.38227 -17.36504 1.01723 3.26006 -3.51618 -0.25612 -0.86545 0.38257 -0.48289 1.15479 2.93523 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:1.0489,1.3701,1.1883;1.3454,.5069,1.6772;1.4349,1.3712,.2103;2.2763,-1.3137,1.7065;-.5371,2.5378,-1.9829;-1.0088,1.9611,-2.5899;-1.4193,1.1886,.5764;.0393,1.3285,1.0602;-.996,2.3886,-1.1449;-2.0851,1.5312,1.1795;1.7076,-.7788,2.3155;.9032,-1.2918,2.4356;1.0842,-1.458,-1.368;.3319,-1.3927,-.747;.7265,-1.8586,-2.1637;1.7425,1.2945,-1.1996;1.0157,1.8134,-1.6201;1.5847,.3684,-1.4563;3.0654,-2.1245,.4541;3.894,-1.7152,.1863;2.469,-2.0502,-.312;-1.8284,-.1421,.0541;-.8412,-1.0987,.477;-3.0596,-.4929,.5482;-1.8075,-.1251,-1.3381; 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 821.3023557710 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 2.057e-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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45.9885 46.3236 46.4079 46.7139 47.1828 47.4201 47.4666 47.4848 47.6106 47.7295 47.8176 48.0459 48.1024 48.3528 48.4168 48.4534 48.6572 48.9903 49.1121 49.5745 50.4651 50.6138 51.0351 51.2494 51.7664 52.0871 52.7443 52.9704 53.2339 53.8569 54.6698 56.9492 61.2573 64.7683 65.3231 66.4974 66.8436 67.8745 68.3672 69.1921 69.6553 70.8258 72.2074 72.4292 72.5632 73.4632 73.9380 74.5646 75.0353 77.9836 78.5183 83.0913 87.7663 89.0162 89.4145 270.2943 687.9223 688.4892 691.4505 692.8246 694.5458 694.9787 697.9444 889.8388 891.5697 899.0807 -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 -0.894341 0.496207 0.487817 0.469446 -0.839577 0.437334 -0.783986 0.502518 0.453476 0.454013 -0.870688 0.445896 -0.881905 0.488764 0.446896 -0.892752 0.463745 0.450320 -0.856150 0.431380 0.458174 0.731520 -0.436282 -0.361738 -0.400087 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 8.8943 0.5038 0.5122 0.5306 8.8396 0.5627 8.7840 0.4975 0.5465 0.5460 8.8707 0.5541 8.8819 0.5112 0.5531 8.8928 0.5363 0.5497 8.8562 0.5686 0.5418 4.2685 9.4363 9.3617 9.4001 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 -0.8943 0.4962 0.4878 0.4694 -0.8396 0.4373 -0.7840 0.5025 0.4535 0.4540 -0.8707 0.4459 -0.8819 0.4888 0.4469 -0.8928 0.4637 0.4503 -0.8562 0.4314 0.4582 0.7315 -0.4363 -0.3617 -0.4001 1.6878 0.7813 0.7864 0.8056 1.7121 0.7968 1.8564 0.7728 0.7997 0.7765 1.6951 0.7894 1.6959 0.7812 0.7847 1.6811 0.8111 0.8152 1.6849 0.7953 0.8057 3.6157 0.9694 1.0568 1.0020 1.6878 0.7813 0.7864 0.8056 1.7121 0.7968 1.8564 0.7728 0.7997 0.7765 1.6951 0.7894 1.6959 0.7812 0.7847 1.6811 0.8111 0.8152 1.6849 0.7953 0.8057 3.6157 0.9694 1.0568 1.0020 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.5338 0.5151 0.5635 0.2428 0.2714 0.6366 0.1678 0.7838 0.7334 0.1571 0.2027 0.7643 0.7862 0.7749 0.6443 0.7821 0.1113 0.1108 0.1236 0.6535 0.7002 0.7952 0.6930 0.7865 1.0191 0.9425 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 10 11 12 13 12 14 12 17 12 20 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010600384 -857.900485303481 18.41952 -17.38894 1.03059 3.27427 -3.52786 -0.25359 -0.87109 0.38213 -0.48896 1.16855 2.97021 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:1.0484,1.37,1.1881;1.3426,.5076,1.6798;1.4358,1.3678,.2106;2.2778,-1.3128,1.7057;-.5378,2.5382,-1.9828;-1.0094,1.962,-2.5901;-1.4199,1.1891,.576;.0388,1.3298,1.059;-.9961,2.3878,-1.1447;-2.0856,1.5315,1.1785;1.7089,-.779,2.3151;.905,-1.2933,2.4358;1.0847,-1.4563,-1.3675;.3327,-1.3934,-.7458;.7277,-1.8586,-2.1626;1.7421,1.2953,-1.2;1.0151,1.8135,-1.6207;1.5853,.3691,-1.4567;3.0663,-2.1255,.4539;3.893,-1.7167,.1854;2.4684,-2.0515,-.311;-1.8287,-.1417,.0538;-.841,-1.0978,.4769;-3.0599,-.4926,.5482;-1.8079,-.1246,-1.3384; 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 821.2912649323 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 2.059e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.0484,1.37,1.1881;1.3426,.5076,1.6798;1.4358,1.3678,.2106;2.2778,-1.3128,1.7057;-.5378,2.5382,-1.9828;-1.0094,1.962,-2.5901;-1.4199,1.1891,.576;.0388,1.3298,1.059;-.9961,2.3878,-1.1447;-2.0856,1.5315,1.1785;1.7089,-.779,2.3151;.905,-1.2933,2.4358;1.0847,-1.4563,-1.3675;.3327,-1.3934,-.7458;.7277,-1.8586,-2.1626;1.7421,1.2953,-1.2;1.0151,1.8135,-1.6207;1.5853,.3691,-1.4567;3.0663,-2.1255,.4539;3.893,-1.7167,.1854;2.4684,-2.0515,-.311;-1.8287,-.1417,.0538;-.841,-1.0978,.4769;-3.0599,-.4926,.5482;-1.8079,-.1246,-1.3384; -857.98180636 821.29126493 -1679.27307130 -2825.62758385 1146.35451256 -1710.75706140 852.77525504 2.00610542 51.000143458046 51.000143458046 102.000286916091 -54.235850398364 -4.638041197952 -58.873891596316 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 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45.9846 46.3222 46.4079 46.7184 47.1774 47.4159 47.4635 47.4853 47.6113 47.7319 47.8152 48.0457 48.0965 48.3557 48.4188 48.4501 48.6564 48.9860 49.1060 49.5715 50.4674 50.6136 51.0369 51.2483 51.7694 52.0808 52.7452 52.9681 53.2389 53.8591 54.6608 56.9490 61.2509 64.7723 65.3338 66.5008 66.8647 67.8704 68.3713 69.1970 69.6571 70.8236 72.2144 72.4237 72.5944 73.4638 73.9535 74.5686 75.0313 77.9757 78.5162 83.0856 87.7657 89.0142 89.4112 270.2932 687.9230 688.4889 691.4477 692.8276 694.5432 694.9776 697.9413 889.8365 891.5674 899.0802 -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 -0.894321 0.496296 0.487761 0.469400 -0.839616 0.437285 -0.784027 0.502535 0.453515 0.454045 -0.870710 0.445839 -0.881837 0.488674 0.446909 -0.892715 0.463713 0.450416 -0.856271 0.431558 0.458053 0.731614 -0.436284 -0.361784 -0.400046 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 8.8943 0.5037 0.5122 0.5306 8.8396 0.5627 8.7840 0.4975 0.5465 0.5460 8.8707 0.5542 8.8818 0.5113 0.5531 8.8927 0.5363 0.5496 8.8563 0.5684 0.5419 4.2684 9.4363 9.3618 9.4000 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 -0.8943 0.4963 0.4878 0.4694 -0.8396 0.4373 -0.7840 0.5025 0.4535 0.4540 -0.8707 0.4458 -0.8818 0.4887 0.4469 -0.8927 0.4637 0.4504 -0.8563 0.4316 0.4581 0.7316 -0.4363 -0.3618 -0.4000 1.6879 0.7813 0.7864 0.8057 1.7120 0.7969 1.8563 0.7728 0.7997 0.7765 1.6949 0.7895 1.6960 0.7813 0.7847 1.6812 0.8111 0.8151 1.6848 0.7951 0.8059 3.6156 0.9694 1.0567 1.0021 1.6879 0.7813 0.7864 0.8057 1.7120 0.7969 1.8563 0.7728 0.7997 0.7765 1.6949 0.7895 1.6960 0.7813 0.7847 1.6812 0.8111 0.8151 1.6848 0.7951 0.8059 3.6156 0.9694 1.0567 1.0021 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5339 0.5151 0.5635 0.2425 0.2714 0.6366 0.1678 0.7838 0.7333 0.1572 0.2028 0.7643 0.7860 0.7750 0.6444 0.7821 0.1112 0.1109 0.1236 0.6536 0.7002 0.7950 0.6931 0.7865 1.0190 0.9427 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 10 11 12 13 12 14 12 17 12 20 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010600154 -857.900502231359 18.42054 -17.39063 1.02992 3.26489 -3.52491 -0.26001 -0.86792 0.38073 -0.48719 1.16863 2.97042 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:1.0471,1.3699,1.1881;1.3418,.508,1.6803;1.4352,1.3681,.2109;2.2806,-1.3122,1.7055;-.539,2.5386,-1.982;-1.0111,1.9646,-2.5908;-1.4208,1.1898,.5751;.0374,1.3293,1.0585;-.9979,2.387,-1.1445;-2.0868,1.5328,1.1761;1.7111,-.7792,2.3147;.9083,-1.2951,2.4367;1.0854,-1.4531,-1.3661;.3342,-1.3951,-.7429;.7296,-1.8585,-2.1603;1.7415,1.2968,-1.2001;1.0144,1.8135,-1.6224;1.5866,.3701,-1.456;3.067,-2.1275,.4538;3.8944,-1.7241,.1848;2.4684,-2.0518,-.3103;-1.8297,-.1411,.053;-.8417,-1.0967,.4764;-3.0609,-.4919,.5475;-1.8087,-.1242,-1.3391; 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 821.2542848981 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 2.061e-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:1.0471,1.3699,1.1881;1.3418,.508,1.6803;1.4352,1.3681,.2109;2.2806,-1.3122,1.7055;-.539,2.5386,-1.982;-1.0111,1.9646,-2.5908;-1.4208,1.1898,.5751;.0374,1.3293,1.0585;-.9979,2.387,-1.1445;-2.0868,1.5328,1.1761;1.7111,-.7792,2.3147;.9083,-1.2951,2.4367;1.0854,-1.4531,-1.3661;.3342,-1.3951,-.7429;.7296,-1.8585,-2.1603;1.7415,1.2968,-1.2001;1.0144,1.8135,-1.6224;1.5866,.3701,-1.456;3.067,-2.1275,.4538;3.8944,-1.7241,.1848;2.4684,-2.0518,-.3103;-1.8297,-.1411,.053;-.8417,-1.0967,.4764;-3.0609,-.4919,.5475;-1.8087,-.1242,-1.3391; -857.98180950 821.25428490 -1679.23609440 -2825.55884352 1146.32274913 -1710.75922540 852.77741590 2.00610287 51.000144365604 51.000144365604 102.000288731207 -54.236287550680 -4.638082402986 -58.874369953666 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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45.9841 46.3230 46.4114 46.7208 47.1747 47.4130 47.4620 47.4895 47.6128 47.7368 47.8162 48.0487 48.0946 48.3586 48.4229 48.4522 48.6593 48.9848 49.1061 49.5748 50.4710 50.6192 51.0391 51.2541 51.7750 52.0811 52.7476 52.9660 53.2419 53.8605 54.6459 56.9515 61.2444 64.7788 65.3485 66.5023 66.8966 67.8634 68.3777 69.2077 69.6583 70.8264 72.2183 72.4235 72.6260 73.4740 73.9639 74.5750 75.0312 77.9624 78.5073 83.0775 87.7629 89.0167 89.4112 270.2930 687.9263 688.4870 691.4383 692.8337 694.5374 694.9728 697.9382 889.8377 891.5669 899.0822 -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 -0.894365 0.496340 0.487804 0.469388 -0.839751 0.437203 -0.784109 0.502706 0.453574 0.454048 -0.870706 0.445742 -0.881649 0.488530 0.446929 -0.892842 0.463750 0.450651 -0.856428 0.431677 0.457839 0.731697 -0.436271 -0.361834 -0.399923 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 8.8944 0.5037 0.5122 0.5306 8.8398 0.5628 8.7841 0.4973 0.5464 0.5460 8.8707 0.5543 8.8816 0.5115 0.5531 8.8928 0.5362 0.5493 8.8564 0.5683 0.5422 4.2683 9.4363 9.3618 9.3999 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8944 0.4963 0.4878 0.4694 -0.8398 0.4372 -0.7841 0.5027 0.4536 0.4540 -0.8707 0.4457 -0.8816 0.4885 0.4469 -0.8928 0.4638 0.4507 -0.8564 0.4317 0.4578 0.7317 -0.4363 -0.3618 -0.3999 1.6879 0.7812 0.7864 0.8058 1.7118 0.7969 1.8563 0.7726 0.7997 0.7765 1.6948 0.7895 1.6963 0.7814 0.7846 1.6811 0.8111 0.8148 1.6845 0.7950 0.8061 3.6154 0.9694 1.0567 1.0022 1.6879 0.7812 0.7864 0.8058 1.7118 0.7969 1.8563 0.7726 0.7997 0.7765 1.6948 0.7895 1.6963 0.7814 0.7846 1.6811 0.8111 0.8148 1.6845 0.7950 0.8061 3.6154 0.9694 1.0567 1.0022 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5343 0.5150 0.5632 0.2421 0.2714 0.6368 0.1677 0.7840 0.7331 0.1570 0.2028 0.7643 0.7857 0.7752 0.6445 0.7820 0.1112 0.1111 0.1237 0.6537 0.7000 0.7949 0.6931 0.7866 1.0189 0.9431 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 10 11 12 13 12 14 12 17 12 20 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010597953 -857.900509417163 18.43067 -17.39718 1.03348 3.25173 -3.52133 -0.26961 -0.86181 0.37524 -0.48658 1.17368 2.98326 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:1.0457,1.3697,1.1875;1.3393,.5088,1.6812;1.4349,1.3663,.2107;2.2837,-1.3115,1.7052;-.5412,2.5401,-1.9822;-1.013,1.9669,-2.5919;-1.4217,1.1901,.5742;.0358,1.3305,1.0571;-.9986,2.3856,-1.1445;-2.0882,1.5341,1.1738;1.714,-.7789,2.3142;.9127,-1.2966,2.4384;1.0872,-1.4524,-1.3633;.3343,-1.3911,-.7423;.7324,-1.8572,-2.1582;1.7407,1.2983,-1.2006;1.0132,1.8151,-1.6218;1.5852,.3714,-1.4558;3.0679,-2.131,.4542;3.8986,-1.7352,.1853;2.4699,-2.0521,-.3099;-1.831,-.141,.0523;-.8428,-1.0964,.4758;-3.0622,-.4913,.5472;-1.8105,-.1243,-1.3398; 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 821.1191265073 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 2.059e-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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45.0800 45.6602 45.9820 46.3239 46.4092 46.7214 47.1751 47.4141 47.4607 47.4901 47.6192 47.7402 47.8188 48.0492 48.0967 48.3596 48.4258 48.4493 48.6592 48.9832 49.1014 49.5787 50.4736 50.6209 51.0375 51.2509 51.7758 52.0803 52.7498 52.9686 53.2497 53.8628 54.6536 56.9509 61.2362 64.7713 65.3578 66.5032 66.9296 67.8640 68.3830 69.2022 69.6591 70.8222 72.2257 72.4252 72.6344 73.4681 73.9648 74.5818 75.0579 77.9531 78.5070 83.0764 87.7650 89.0146 89.4063 270.2892 687.9277 688.4968 691.4481 692.8393 694.5432 694.9765 697.9346 889.8356 891.5668 899.0816 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 -0.894340 0.496447 0.487739 0.469406 -0.839824 0.437144 -0.784260 0.502757 0.453565 0.454132 -0.870746 0.445643 -0.881782 0.488692 0.446915 -0.892622 0.463648 0.450584 -0.856739 0.431693 0.457975 0.731912 -0.436244 -0.361835 -0.399860 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 0.5347 0.5149 0.5630 0.2417 0.2716 0.6369 0.1676 0.7841 0.7329 0.1570 0.2030 0.7642 0.7852 0.7754 0.6442 0.7821 0.1113 0.1111 0.1239 0.6538 0.6999 0.7949 0.6929 0.7866 1.0189 0.9432 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 10 11 12 13 12 14 12 17 12 20 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010594664 -857.900511924339 18.44435 -17.40788 1.03648 3.24805 -3.51940 -0.27135 -0.85666 0.37047 -0.48619 1.17656 2.99058 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:1.0457,1.3697,1.1875;1.3393,.5088,1.6812;1.4349,1.3663,.2107;2.2837,-1.3115,1.7052;-.5412,2.5401,-1.9822;-1.013,1.9669,-2.5919;-1.4217,1.1901,.5742;.0358,1.3305,1.0571;-.9986,2.3856,-1.1445;-2.0882,1.5341,1.1738;1.714,-.7789,2.3142;.9127,-1.2966,2.4384;1.0872,-1.4524,-1.3633;.3343,-1.3911,-.7423;.7324,-1.8572,-2.1582;1.7407,1.2983,-1.2006;1.0132,1.8151,-1.6218;1.5852,.3714,-1.4558;3.0679,-2.131,.4542;3.8986,-1.7352,.1853;2.4699,-2.0521,-.3099;-1.831,-.141,.0523;-.8428,-1.0964,.4758;-3.0622,-.4913,.5472;-1.8105,-.1243,-1.3398; 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 821.1191265073 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 2.059e-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 0.030 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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