Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.0795,-1.7436,.5876;1.3416,-2.1435,.1294;-.6991,-1.351,-.5205;-.5637,-2.717,1.2886;.3073,-.5559,1.4961;1.0643,.1421,1.2713;-.5158,-.04,1.7688;-.3066,2.8253,-.3605;-2.4197,1.1666,-.8976;-1.7193,.9512,1.9966;-2.285,.8584,1.1803;1.9693,1.1999,.9616;1.397,1.9811,.7491;-2.2775,.7679,2.7551;2.4518,.9584,.1574;.1272,3.0585,.4801;-.5178,2.8429,1.1615;-2.9572,.626,-.2873;-2.7149,-.282,-.4935;-1.119,2.0587,-1.8173;-.5086,1.3813,-2.2169;-1.4027,2.6285,-2.5351;.4017,.1489,-2.7969;-.0067,-.6201,-2.3839;1.3127,.1344,-2.461;2.8001,-.2806,-1.3315;2.4414,-1.0534,-.8653;3.6725,-.5286,-1.6438; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 959.7084698119 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 1.960e-02 Time for diagonalization 0.012 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 0.024 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.0795,-1.7436,.5876;1.3416,-2.1435,.1294;-.6991,-1.351,-.5205;-.5637,-2.717,1.2886;.3073,-.5559,1.4961;1.0643,.1421,1.2713;-.5158,-.04,1.7688;-.3066,2.8253,-.3605;-2.4197,1.1666,-.8976;-1.7193,.9512,1.9966;-2.285,.8584,1.1803;1.9693,1.1999,.9616;1.397,1.9811,.7491;-2.2775,.7679,2.7551;2.4518,.9584,.1574;.1272,3.0585,.4801;-.5178,2.8429,1.1615;-2.9572,.626,-.2873;-2.7149,-.282,-.4935;-1.119,2.0587,-1.8173;-.5086,1.3813,-2.2169;-1.4027,2.6285,-2.5351;.4017,.1489,-2.7969;-.0067,-.6201,-2.3839;1.3127,.1344,-2.461;2.8001,-.2806,-1.3315;2.4414,-1.0534,-.8653;3.6725,-.5286,-1.6438; -934.27378806 959.70846981 -1893.98225787 -3207.20421060 1313.22195273 -1862.87564240 928.60185434 2.00610804 56.000058293299 56.000058293299 112.000116586597 -59.249344142621 -5.083262561947 -64.332606704567 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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24.9740 25.4582 25.5871 26.2693 26.3217 26.6363 26.9922 27.5591 27.7923 28.0774 28.5352 28.8488 29.3373 29.5087 29.9444 30.1539 30.5417 30.8970 31.3045 31.5058 31.6849 31.9651 32.2814 32.7489 32.8362 32.9559 33.3404 33.6318 33.8644 34.1738 34.7098 34.8860 35.4634 35.5995 35.9527 35.9900 36.7245 37.2347 37.3857 37.9758 38.1806 39.5828 40.5176 40.8700 41.3112 41.9891 44.9734 45.8327 45.9267 46.5044 47.2743 47.3467 47.4268 47.5331 47.7215 47.7809 47.7884 47.8363 47.9956 48.1256 48.1960 48.3541 48.3935 48.4584 48.5083 48.6744 48.7422 48.8397 48.9746 49.2454 49.5217 50.0186 50.7890 51.1900 51.5808 52.3693 52.6396 52.8579 52.9787 53.3204 53.8192 54.4172 55.0055 56.2940 59.9059 65.8629 66.2305 67.1422 67.3162 67.6657 67.7975 69.0181 69.2028 69.2887 69.4777 70.0864 73.0279 73.2483 73.4624 73.7164 74.0687 74.9293 75.6909 75.9542 80.5142 82.0499 88.1284 88.9725 89.7499 270.3210 686.8605 688.4825 690.7764 692.1637 693.6249 694.9885 695.4354 698.2786 890.1887 891.5751 899.5469 -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 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.745971 -0.396735 -0.411790 -0.340379 -0.807013 0.510787 0.508389 0.452238 0.454915 -0.886951 0.468699 -0.894833 0.466657 0.440347 0.451068 -0.871306 0.434204 -0.868855 0.443688 -0.885373 0.471347 0.437102 -0.872617 0.449676 0.454189 -0.867006 0.470564 0.443016 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2540 9.3967 9.4118 9.3404 8.8070 0.4892 0.4916 0.5478 0.5451 8.8870 0.5313 8.8948 0.5333 0.5597 0.5489 8.8713 0.5658 8.8689 0.5563 8.8854 0.5287 0.5629 8.8726 0.5503 0.5458 8.8670 0.5294 0.5570 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7460 -0.3967 -0.4118 -0.3404 -0.8070 0.5108 0.5084 0.4522 0.4549 -0.8870 0.4687 -0.8948 0.4667 0.4403 0.4511 -0.8713 0.4342 -0.8689 0.4437 -0.8854 0.4713 0.4371 -0.8726 0.4497 0.4542 -0.8670 0.4706 0.4430 3.5910 1.0147 0.9979 1.0774 1.8214 0.7608 0.7663 0.8141 0.8130 1.6761 0.8059 1.6765 0.8091 0.7893 0.8096 1.6741 0.8085 1.6871 0.7990 1.6848 0.8036 0.7908 1.6853 0.8000 0.8099 1.6943 0.7908 0.7875 3.5910 1.0147 0.9979 1.0774 1.8214 0.7608 0.7663 0.8141 0.8130 1.6761 0.8059 1.6765 0.8091 0.7893 0.8096 1.6741 0.8085 1.6871 0.7990 1.6848 0.8036 0.7908 1.6853 0.8000 0.8099 1.6943 0.7908 0.7875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8733 0.8717 1.0469 0.7284 0.4789 0.5582 0.2725 0.1995 0.6950 0.1179 0.6876 0.1245 0.6102 0.7858 0.1923 0.6339 0.7158 0.1726 0.7694 0.7648 0.6143 0.7884 0.1863 0.7467 0.7090 0.1017 0.6853 0.7849 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 19 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 15 16 17 18 19 20 19 21 20 22 22 23 22 24 24 25 25 26 25 27 -0.012051706 -934.183990381278 -0.64220 0.77504 0.13284 19.98221 -18.90345 1.07876 -5.68982 4.68388 -1.00594 1.48098 3.76435 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.0796,-1.744,.5881;1.3417,-2.1433,.1298;-.6996,-1.3517,-.5199;-.5628,-2.7175,1.2892;.3075,-.5565,1.4964;1.0638,.1417,1.271;-.5152,-.0404,1.7693;-.3065,2.8258,-.3609;-2.4204,1.1674,-.8975;-1.7188,.951,1.9959;-2.2853,.8568,1.1799;1.969,1.1988,.9615;1.3969,1.9805,.7499;-2.2771,.7691,2.7548;2.4512,.9574,.1567;.1274,3.059,.4798;-.5174,2.8432,1.1612;-2.9576,.6255,-.2878;-2.7143,-.282,-.495;-1.1206,2.0597,-1.8181;-.5083,1.3823,-2.2153;-1.4023,2.6292,-2.5369;.4002,.1489,-2.7965;-.0068,-.6192,-2.381;1.3114,.1357,-2.4611;2.8005,-.2814,-1.3329;2.4428,-1.0536,-.8647;3.6739,-.5282,-1.6434; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 959.6597352135 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 1.957e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.026 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.0796,-1.744,.5881;1.3417,-2.1433,.1298;-.6996,-1.3517,-.5199;-.5628,-2.7175,1.2892;.3075,-.5565,1.4964;1.0638,.1417,1.271;-.5152,-.0404,1.7693;-.3065,2.8258,-.3609;-2.4204,1.1674,-.8975;-1.7188,.951,1.9959;-2.2853,.8568,1.1799;1.969,1.1988,.9615;1.3969,1.9805,.7499;-2.2771,.7691,2.7548;2.4512,.9574,.1567;.1274,3.059,.4798;-.5174,2.8432,1.1612;-2.9576,.6255,-.2878;-2.7143,-.282,-.495;-1.1206,2.0597,-1.8181;-.5083,1.3823,-2.2153;-1.4023,2.6292,-2.5369;.4002,.1489,-2.7965;-.0068,-.6192,-2.381;1.3114,.1357,-2.4611;2.8005,-.2814,-1.3329;2.4428,-1.0536,-.8647;3.6739,-.5282,-1.6434; -934.27379568 959.65973521 -1893.93353089 -3207.10251364 1313.16898275 -1862.87553293 928.60173725 2.00610817 56.000057899627 56.000057899627 112.000115799255 -59.249246121002 -5.083241802809 -64.332487923811 0 1 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14 12 15 15 16 17 18 19 20 19 21 20 22 22 23 22 24 24 25 25 26 25 27 -0.012050850 -934.184001701423 -0.63937 0.77700 0.13762 19.98854 -18.90634 1.08220 -5.68991 4.68885 -1.00106 1.48062 3.76342 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.0801,-1.7447,.5886;1.3423,-2.1432,.1304;-.6994,-1.3522,-.5193;-.562,-2.7185,1.2893;.3076,-.5574,1.4971;1.0634,.1411,1.2715;-.5151,-.0412,1.7696;-.3065,2.8274,-.3612;-2.4212,1.1678,-.8982;-1.7183,.9508,1.9953;-2.2848,.8574,1.179;1.9686,1.1979,.9612;1.397,1.9798,.7492;-2.2773,.77,2.754;2.4512,.9563,.1567;.1277,3.0594,.4796;-.5172,2.8435,1.1609;-2.9574,.6252,-.2883;-2.7136,-.282,-.4963;-1.1211,2.0612,-1.8184;-.5108,1.3827,-2.2166;-1.4034,2.6308,-2.5371;.399,.1491,-2.7945;-.0069,-.6187,-2.3774;1.3108,.1359,-2.4609;2.8017,-.2815,-1.3325;2.4435,-1.0547,-.8662;3.6752,-.5276,-1.643; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 959.6425383927 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 1.956e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.745645 -0.396576 -0.411949 -0.340086 -0.806731 0.510834 0.508399 0.452147 0.454911 -0.886972 0.468680 -0.894854 0.466628 0.440289 0.451004 -0.871258 0.434180 -0.868814 0.443701 -0.885385 0.471233 0.437106 -0.872588 0.449803 0.454117 -0.867017 0.470533 0.443020 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2544 9.3966 9.4119 9.3401 8.8067 0.4892 0.4916 0.5479 0.5451 8.8870 0.5313 8.8949 0.5334 0.5597 0.5490 8.8713 0.5658 8.8688 0.5563 8.8854 0.5288 0.5629 8.8726 0.5502 0.5459 8.8670 0.5295 0.5570 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7456 -0.3966 -0.4119 -0.3401 -0.8067 0.5108 0.5084 0.4521 0.4549 -0.8870 0.4687 -0.8949 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19 20 19 21 20 22 22 23 22 24 24 25 25 26 25 27 -0.012049537 -934.184003282766 -0.64515 0.78045 0.13531 19.99494 -18.91106 1.08388 -5.69701 4.69208 -1.00493 1.48425 3.77266 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.0801,-1.7447,.5886;1.3423,-2.1432,.1304;-.6994,-1.3522,-.5193;-.562,-2.7185,1.2893;.3076,-.5574,1.4971;1.0634,.1411,1.2715;-.5151,-.0412,1.7696;-.3065,2.8274,-.3612;-2.4212,1.1678,-.8982;-1.7183,.9508,1.9953;-2.2848,.8574,1.179;1.9686,1.1979,.9612;1.397,1.9798,.7492;-2.2773,.77,2.754;2.4512,.9563,.1567;.1277,3.0594,.4796;-.5172,2.8435,1.1609;-2.9574,.6252,-.2883;-2.7136,-.282,-.4963;-1.1211,2.0612,-1.8184;-.5108,1.3827,-2.2166;-1.4034,2.6308,-2.5371;.399,.1491,-2.7945;-.0069,-.6187,-2.3774;1.3108,.1359,-2.4609;2.8017,-.2815,-1.3325;2.4435,-1.0547,-.8662;3.6752,-.5276,-1.643; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 959.6425383927 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 1.956e-02 Time for diagonalization 0.013 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 0.024 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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