Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6533,-.9505,1.1983;-.2145,-.8907,.1032;.1357,-1.8444,2.1565;1.8931,-1.4275,.7333;.7705,.3946,1.7628;.9072,.3644,2.712;-.6389,1.5056,1.1094;-.8521,-.632,-2.4485;-1.3347,1.981,.621;-.8331,2.2204,-.799;-2.7151,-2.0464,1.6662;-1.7563,-2.1649,1.7199;-2.0437,1.3269,.4925;-2.9811,-1.789,2.5511;-1.5911,-.0158,-2.5093;-2.1589,-.2084,-1.738;2.8833,1.6899,.5266;3.585,1.0388,.5885;2.1419,1.2983,1.0282;-3.1305,-.114,-.1617;-2.981,-.8565,.4702;-4.0807,-.034,-.2658;1.8524,1.6936,-1.9396;1.8762,.744,-2.1675;2.2985,1.7711,-1.0602;-.5479,2.2147,-1.7867;.5049,2.0501,-1.8483;-.9907,1.3843,-2.177;1.5814,-1.0516,-2.2657;2.1653,-1.6344,-2.7526;1.6098,-1.342,-1.345; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1107.8669316437 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 2.166e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.034 sec Total time needed 0.054 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6533,-.9505,1.1983;-.2145,-.8907,.1032;.1357,-1.8444,2.1565;1.8931,-1.4275,.7333;.7705,.3946,1.7628;.9072,.3644,2.712;-.6389,1.5056,1.1094;-.8521,-.632,-2.4485;-1.3347,1.981,.621;-.8331,2.2204,-.799;-2.7151,-2.0464,1.6662;-1.7563,-2.1649,1.7199;-2.0437,1.3269,.4925;-2.9811,-1.789,2.5511;-1.5911,-.0158,-2.5093;-2.1589,-.2084,-1.738;2.8833,1.6899,.5266;3.585,1.0388,.5885;2.1419,1.2983,1.0282;-3.1305,-.114,-.1617;-2.981,-.8565,.4702;-4.0807,-.034,-.2658;1.8524,1.6936,-1.9396;1.8762,.744,-2.1675;2.2985,1.7711,-1.0602;-.5479,2.2147,-1.7867;.5049,2.0501,-1.8483;-.9907,1.3843,-2.177;1.5814,-1.0516,-2.2657;2.1653,-1.6344,-2.7526;1.6098,-1.342,-1.345; -1010.55911790 1107.86693164 -2118.42604954 -3608.90990809 1490.48385855 -2014.96857047 1004.40945257 2.00612267 60.999924194736 60.999924194736 121.999848389472 -64.256463204786 -5.530405065960 -69.786868270745 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 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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-11.0370 -10.7921 -10.7745 -10.5619 -10.4005 -10.3281 -10.2738 -10.1092 -10.0807 2.2864 2.8938 3.3969 3.7455 4.2731 4.6531 5.2693 5.7728 6.0399 6.4636 7.1585 7.3572 7.7235 7.8859 8.4848 8.8346 8.9488 9.3442 9.4772 9.6508 10.3379 10.6715 12.7739 13.4677 14.2004 15.6798 20.2265 21.0384 22.3950 22.8250 23.0920 23.2163 23.5049 23.8475 24.3366 24.5052 24.8961 24.9713 25.3150 25.6927 25.8640 26.0170 26.4208 26.6063 26.8190 27.0392 27.2073 27.4792 27.7267 27.9232 28.3528 28.4654 29.3515 29.7822 29.9975 30.2239 30.6222 30.7899 31.4430 31.6982 31.8182 32.3018 32.4853 32.7008 32.8032 33.0671 33.2043 33.8556 33.9448 34.0846 34.5333 35.1052 35.2359 35.4801 35.7939 36.4235 36.5428 36.8730 37.3634 37.6485 37.7279 37.9919 38.3439 39.1830 39.4551 40.1582 41.0277 41.9135 45.1285 45.8464 46.2632 46.6958 46.9025 46.9935 47.5467 47.6449 47.7123 47.9383 47.9751 48.0046 48.0920 48.1041 48.1715 48.2136 48.2764 48.3218 48.4817 48.5345 48.6562 48.7019 49.0616 49.3030 49.6031 49.7761 50.1146 50.5246 50.6511 51.0846 51.3616 51.4787 52.0558 52.6635 53.0279 53.3454 53.5882 54.2271 54.6123 54.7132 55.3671 57.0709 62.5909 65.3204 66.0014 66.5794 66.8752 67.3353 67.9440 68.1878 69.0171 69.7456 70.4296 71.6916 72.5529 72.8811 73.0138 73.1479 73.4529 73.8331 74.2886 74.8901 75.6845 77.7418 79.4493 84.1119 88.0588 88.9538 89.4132 270.5083 687.3691 689.0400 690.7791 691.3145 693.2739 694.4982 694.8610 696.0566 698.1795 890.8040 891.1021 899.3202 -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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.714085 -0.417973 -0.406356 -0.406793 -0.756475 0.443842 0.469927 0.446152 -0.889129 0.487392 -0.852593 0.477116 0.451953 0.427914 -0.867926 0.463499 -0.861213 0.425956 0.469733 -0.878273 0.474781 0.431520 -0.907835 0.455418 0.467694 -0.893031 0.498559 0.483255 -0.858847 0.434907 0.472739 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2859 9.4180 9.4064 9.4068 8.7565 0.5562 0.5301 0.5538 8.8891 0.5126 8.8526 0.5229 0.5480 0.5721 8.8679 0.5365 8.8612 0.5740 0.5303 8.8783 0.5252 0.5685 8.9078 0.5446 0.5323 8.8930 0.5014 0.5167 8.8588 0.5651 0.5273 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7141 -0.4180 -0.4064 -0.4068 -0.7565 0.4438 0.4699 0.4462 -0.8891 0.4874 -0.8526 0.4771 0.4520 0.4279 -0.8679 0.4635 -0.8612 0.4260 0.4697 -0.8783 0.4748 0.4315 -0.9078 0.4554 0.4677 -0.8930 0.4986 0.4833 -0.8588 0.4349 0.4727 3.6450 0.9794 1.0100 1.0010 1.8809 0.7824 0.7956 0.8020 1.6847 0.7914 1.6918 0.7841 0.8137 0.7978 1.6989 0.8042 1.6857 0.8011 0.7975 1.6875 0.7993 0.7950 1.6623 0.8136 0.8090 1.6868 0.7722 0.7957 1.6855 0.7934 0.7841 3.6450 0.9794 1.0100 1.0010 1.8809 0.7824 0.7956 0.8020 1.6847 0.7914 1.6918 0.7841 0.8137 0.7978 1.6989 0.8042 1.6857 0.8011 0.7975 1.6875 0.7993 0.7950 1.6623 0.8136 0.8090 1.6868 0.7722 0.7957 1.6855 0.7934 0.7841 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 0.0000 0.0000 0.0000 0.8951 0.8959 0.9017 0.8456 0.7722 0.1007 0.1216 0.6893 0.7567 0.2359 0.7027 0.5533 0.6996 0.7983 0.1566 0.1068 0.6838 0.2206 0.1148 0.7976 0.6710 0.1693 0.6368 0.7925 0.6849 0.6383 0.2805 0.1248 0.4910 0.5737 0.7919 0.7062 0 1 0 2 0 3 0 4 4 5 4 6 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 20 12 19 14 15 14 27 15 19 16 17 16 18 16 24 19 20 19 21 22 23 22 24 22 26 23 28 25 26 25 27 28 29 28 30 -0.013562845 -1010.460752457411 -6.26589 5.78071 -0.48518 9.86599 -10.73710 -0.87111 -9.21273 9.77903 0.56630 1.14671 2.91470 Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6515,-.954,1.1987;-.2184,-.8958,.1057;.1357,-1.8464,2.1588;1.891,-1.4305,.7329;.7698,.3932,1.7604;.9076,.3663,2.7098;-.6399,1.5051,1.1098;-.8522,-.6344,-2.4481;-1.3352,1.9814,.6216;-.8295,2.2171,-.7976;-2.714,-2.0443,1.6662;-1.7554,-2.1645,1.7189;-2.0447,1.3276,.4932;-2.9776,-1.7857,2.5514;-1.5908,-.0179,-2.5103;-2.1597,-.2097,-1.7396;2.8828,1.69,.5261;3.5848,1.039,.5895;2.1405,1.2969,1.0253;-3.1315,-.1135,-.1616;-2.9821,-.855,.4717;-4.0814,-.0306,-.2647;1.8537,1.6963,-1.9391;1.8786,.7466,-2.166;2.2979,1.7742,-1.0584;-.5477,2.2119,-1.7862;.5057,2.0506,-1.8522;-.9908,1.3818,-2.1766;1.5809,-1.0494,-2.2659;2.168,-1.6297,-2.753;1.6102,-1.3409,-1.3459; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1107.8129566719 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 2.166e-02 Time for diagonalization 0.020 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 0.033 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6515,-.954,1.1987;-.2184,-.8958,.1057;.1357,-1.8464,2.1588;1.891,-1.4305,.7329;.7698,.3932,1.7604;.9076,.3663,2.7098;-.6399,1.5051,1.1098;-.8522,-.6344,-2.4481;-1.3352,1.9814,.6216;-.8295,2.2171,-.7976;-2.714,-2.0443,1.6662;-1.7554,-2.1645,1.7189;-2.0447,1.3276,.4932;-2.9776,-1.7857,2.5514;-1.5908,-.0179,-2.5103;-2.1597,-.2097,-1.7396;2.8828,1.69,.5261;3.5848,1.039,.5895;2.1405,1.2969,1.0253;-3.1315,-.1135,-.1616;-2.9821,-.855,.4717;-4.0814,-.0306,-.2647;1.8537,1.6963,-1.9391;1.8786,.7466,-2.166;2.2979,1.7742,-1.0584;-.5477,2.2119,-1.7862;.5057,2.0506,-1.8522;-.9908,1.3818,-2.1766;1.5809,-1.0494,-2.2659;2.168,-1.6297,-2.753;1.6102,-1.3409,-1.3459; -1010.55910596 1107.81295667 -2118.37206264 -3608.79972943 1490.42766680 -2014.96628410 1004.40717813 2.00612493 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6441,-.9675,1.1995;-.2339,-.9145,.1147;.1352,-1.8535,2.1669;1.882,-1.4433,.7297;.7675,.3872,1.7513;.9098,.3717,2.7009;-.6397,1.5006,1.1077;-.8535,-.6461,-2.4468;-1.3347,1.9815,.6232;-.8352,2.2121,-.7993;-2.7119,-2.0346,1.6674;-1.7538,-2.1624,1.7135;-2.0468,1.3302,.4958;-2.9634,-1.7704,2.5543;-1.59,-.027,-2.5132;-2.1622,-.2159,-1.7443;2.878,1.69,.5236;3.5836,1.0426,.5931;2.1344,1.29,1.0156;-3.1355,-.1095,-.1594;-2.9857,-.8498,.4764;-4.0848,-.0182,-.2594;1.8594,1.7084,-1.9388;1.8857,.7592,-2.1665;2.3047,1.7827,-1.0569;-.5458,2.2003,-1.7853;.5106,2.0491,-1.8438;-.9844,1.3691,-2.1775;1.5822,-1.0387,-2.2657;2.179,-1.6109,-2.754;1.613,-1.3367,-1.3482; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1107.7128379857 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 2.164e-02 Time for diagonalization 0.020 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 0.032 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 4 211.8008096 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0.7834 0.8143 0.7978 1.7000 0.8044 1.6853 0.8010 0.7977 1.6863 0.7991 0.7953 1.6635 0.8143 0.8085 1.6841 0.7719 0.7954 1.6859 0.7936 0.7847 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 0.0000 0.0000 0.0000 0.8974 0.8980 0.9022 0.8401 0.7725 0.1017 0.1230 0.6891 0.7567 0.2363 0.7027 0.5530 0.6990 0.7984 0.1573 0.1076 0.6850 0.2207 0.1138 0.7979 0.6695 0.1704 0.6355 0.7926 0.6860 0.6367 0.2821 0.1245 0.4890 0.5732 0.7923 0.7068 0 1 0 2 0 3 0 4 4 5 4 6 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 20 12 19 14 15 14 27 15 19 16 17 16 18 16 24 19 20 19 21 22 23 22 24 22 26 23 28 25 26 25 27 28 29 28 30 -0.013562412 -1010.460731507502 -6.15675 5.71466 -0.44209 10.02554 -10.87666 -0.85111 -9.24998 9.81122 0.56124 1.11123 2.82452 Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6445,-.966,1.1983;-.2332,-.9119,.113;.1349,-1.8525,2.165;1.882,-1.4426,.7279;.7678,.3872,1.752;.9097,.3695,2.7012;-.6399,1.4996,1.1082;-.8532,-.6464,-2.4467;-1.3345,1.9803,.623;-.8313,2.2107,-.7982;-2.714,-2.0346,1.6688;-1.7559,-2.1624,1.7128;-2.0465,1.329,.4948;-2.9641,-1.7692,2.5559;-1.5898,-.0276,-2.512;-2.1614,-.2169,-1.7428;2.8775,1.6893,.5243;3.5837,1.0429,.5921;2.1347,1.2889,1.0175;-3.1357,-.1089,-.1588;-2.9859,-.85,.4758;-4.0852,-.0193,-.2592;1.8592,1.7091,-1.9388;1.8857,.7599,-2.1671;2.303,1.7833,-1.0564;-.546,2.2008,-1.7854;.51,2.0496,-1.8488;-.9858,1.3696,-2.1765;1.585,-1.0379,-2.2649;2.1778,-1.6122,-2.7535;1.6148,-1.336,-1.3471; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1107.8239805472 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 2.164e-02 Time for diagonalization 0.020 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 0.032 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 4 211.8008096 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-11.0318 -10.7854 -10.7759 -10.5536 -10.4025 -10.3303 -10.2645 -10.1118 -10.0862 2.2817 2.8926 3.3852 3.7532 4.2625 4.6543 5.2657 5.7667 6.0371 6.4655 7.1604 7.3668 7.7185 7.8660 8.4892 8.8323 8.9459 9.3403 9.4815 9.6700 10.3479 10.6757 12.6909 13.4822 14.2248 15.6948 20.2358 21.0476 22.3742 22.8121 23.0713 23.1853 23.5028 23.8521 24.3285 24.5081 24.8715 24.9683 25.3039 25.6817 25.8566 26.0125 26.4397 26.6179 26.8075 27.0455 27.2204 27.4759 27.7189 27.9317 28.3698 28.4873 29.3587 29.7851 29.9917 30.2137 30.6316 30.7856 31.4397 31.7170 31.8197 32.2911 32.4885 32.7285 32.7813 33.0732 33.1725 33.8312 33.9794 34.0581 34.5362 35.0937 35.2189 35.4789 35.7898 36.4236 36.5461 36.8681 37.3432 37.6510 37.7098 37.9955 38.3541 39.1767 39.4515 40.1607 41.0185 41.8851 45.1218 45.8697 46.2396 46.7003 46.9149 46.9975 47.5478 47.6311 47.7265 47.9370 47.9709 48.0134 48.0893 48.1029 48.1745 48.2254 48.2848 48.3189 48.4823 48.5420 48.6496 48.6862 49.0598 49.3019 49.6099 49.8219 50.0785 50.5175 50.6489 51.0787 51.3543 51.4846 52.0420 52.6656 53.0313 53.3437 53.5970 54.2094 54.6296 54.7182 55.3618 57.0180 62.4541 65.3036 66.0014 66.5480 66.9095 67.2644 67.9572 68.2290 69.0069 69.7500 70.4044 71.6596 72.5606 72.8522 73.0011 73.1322 73.4208 73.8388 74.3065 74.9647 75.7408 77.7979 79.4738 84.0717 88.1010 88.9839 89.3968 270.4989 687.3808 689.0468 690.7603 691.3116 693.2865 694.5197 694.8844 696.0848 698.1874 890.8328 891.1050 899.3547 -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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.714880 -0.416520 -0.405188 -0.406271 -0.758546 0.443449 0.469412 0.446232 -0.889149 0.487317 -0.852254 0.477719 0.451577 0.427903 -0.867051 0.463212 -0.861742 0.425918 0.469940 -0.878825 0.474928 0.431290 -0.907339 0.454718 0.468065 -0.894373 0.498749 0.483532 -0.858486 0.434701 0.472202 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2851 9.4165 9.4052 9.4063 8.7585 0.5566 0.5306 0.5538 8.8891 0.5127 8.8523 0.5223 0.5484 0.5721 8.8671 0.5368 8.8617 0.5741 0.5301 8.8788 0.5251 0.5687 8.9073 0.5453 0.5319 8.8944 0.5013 0.5165 8.8585 0.5653 0.5278 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7149 -0.4165 -0.4052 -0.4063 -0.7585 0.4434 0.4694 0.4462 -0.8891 0.4873 -0.8523 0.4777 0.4516 0.4279 -0.8671 0.4632 -0.8617 0.4259 0.4699 -0.8788 0.4749 0.4313 -0.9073 0.4547 0.4681 -0.8944 0.4987 0.4835 -0.8585 0.4347 0.4722 3.6440 0.9812 1.0114 1.0020 1.8786 0.7827 0.7962 0.8017 1.6846 0.7916 1.6930 0.7835 0.8142 0.7978 1.6999 0.8043 1.6851 0.8010 0.7975 1.6865 0.7992 0.7952 1.6633 0.8141 0.8085 1.6843 0.7718 0.7955 1.6855 0.7936 0.7847 3.6440 0.9812 1.0114 1.0020 1.8786 0.7827 0.7962 0.8017 1.6846 0.7916 1.6930 0.7835 0.8142 0.7978 1.6999 0.8043 1.6851 0.8010 0.7975 1.6865 0.7992 0.7952 1.6633 0.8141 0.8085 1.6843 0.7718 0.7955 1.6855 0.7936 0.7847 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 -0.0000 -0.0000 -0.0000 0.8972 0.8981 0.9019 0.8407 0.7724 0.1016 0.1230 0.6891 0.7568 0.2364 0.7025 0.5529 0.6992 0.7983 0.1572 0.1076 0.6850 0.2205 0.1138 0.7978 0.6694 0.1703 0.6358 0.7925 0.6858 0.6368 0.2820 0.1245 0.4891 0.5733 0.7922 0.7065 0 1 0 2 0 3 0 4 4 5 4 6 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 20 12 19 14 15 14 27 15 19 16 17 16 18 16 24 19 20 19 21 22 23 22 24 22 26 23 28 25 26 25 27 28 29 28 30 -0.013565048 -1010.460750937201 -6.15901 5.71555 -0.44346 10.00905 -10.86512 -0.85607 -9.24088 9.79969 0.55881 1.11435 2.83246 Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6448,-.964,1.1954;-.2326,-.9072,.1094;.1345,-1.8519,2.1607;1.8811,-1.4421,.7229;.7691,.3861,1.7527;.9099,.3636,2.7015;-.6389,1.4971,1.1078;-.852,-.6478,-2.4439;-1.3339,1.9768,.622;-.8294,2.2094,-.7983;-2.7193,-2.0341,1.6729;-1.7614,-2.1639,1.713;-2.0458,1.3255,.4937;-2.9654,-1.764,2.5599;-1.5889,-.0299,-2.5099;-2.1606,-.2182,-1.7409;2.8761,1.6879,.5253;3.5839,1.0436,.5902;2.134,1.2864,1.019;-3.1362,-.1084,-.158;-2.9894,-.8486,.4776;-4.0857,-.0188,-.2586;1.8589,1.7107,-1.9397;1.8874,.7616,-2.1686;2.3001,1.7858,-1.0565;-.5463,2.2011,-1.7863;.5095,2.0497,-1.852;-.9863,1.3692,-2.1756;1.5899,-1.0364,-2.2639;2.1785,-1.6128,-2.7528;1.6223,-1.3307,-1.3445; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1108.0245310049 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 2.161e-02 Time for diagonalization 0.019 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 0.032 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 4 211.8008096 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-11.6828 -11.3054 -11.0374 -10.7810 -10.7779 -10.5594 -10.4002 -10.3293 -10.2645 -10.1126 -10.0895 2.2859 2.8944 3.3918 3.7510 4.2667 4.6565 5.2699 5.7742 6.0412 6.4629 7.1626 7.3659 7.7264 7.8666 8.4962 8.8260 8.9454 9.3433 9.4745 9.6666 10.3505 10.6791 12.7127 13.4746 14.2220 15.6871 20.2359 21.0464 22.3729 22.8143 23.0787 23.2016 23.5025 23.8542 24.3334 24.5097 24.8746 24.9678 25.3087 25.6783 25.8618 26.0100 26.4311 26.6132 26.8086 27.0436 27.2161 27.4821 27.7134 27.9351 28.3666 28.4765 29.3552 29.7880 30.0009 30.2173 30.6301 30.7891 31.4359 31.7342 31.8163 32.2926 32.4910 32.7182 32.7755 33.0703 33.1642 33.8386 33.9717 34.0620 34.5369 35.0930 35.2231 35.4861 35.7965 36.4327 36.5437 36.8715 37.3473 37.6556 37.7158 38.0059 38.3557 39.1850 39.4559 40.1593 41.0178 41.8999 45.1244 45.8612 46.2482 46.6958 46.9157 46.9987 47.5438 47.6362 47.7262 47.9356 47.9721 48.0117 48.0905 48.1028 48.1745 48.2247 48.2850 48.3198 48.4810 48.5411 48.6515 48.6898 49.0637 49.3031 49.6086 49.8140 50.0746 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H O H H H O H O H H O H H O H H O H H O H H 4.2855 9.4169 9.4053 9.4063 8.7579 0.5562 0.5304 0.5537 8.8894 0.5127 8.8519 0.5225 0.5483 0.5720 8.8671 0.5367 8.8621 0.5741 0.5298 8.8785 0.5253 0.5687 8.9073 0.5451 0.5319 8.8942 0.5012 0.5166 8.8590 0.5653 0.5277 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7145 -0.4169 -0.4053 -0.4063 -0.7579 0.4438 0.4696 0.4463 -0.8894 0.4873 -0.8519 0.4775 0.4517 0.4280 -0.8671 0.4633 -0.8621 0.4259 0.4702 -0.8785 0.4747 0.4313 -0.9073 0.4549 0.4681 -0.8942 0.4988 0.4834 -0.8590 0.4347 0.4723 3.6444 0.9808 1.0110 1.0022 1.8795 0.7825 0.7960 0.8017 1.6844 0.7916 1.6932 0.7836 0.8141 0.7977 1.6999 0.8042 1.6846 0.8011 0.7973 1.6870 0.7994 0.7952 1.6633 0.8140 0.8085 1.6846 0.7718 0.7956 1.6849 0.7936 0.7849 3.6444 0.9808 1.0110 1.0022 1.8795 0.7825 0.7960 0.8017 1.6844 0.7916 1.6932 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.643,-.9669,1.1935;-.2363,-.9092,.1091;.1342,-1.8548,2.1592;1.8786,-1.4448,.7186;.7693,.3831,1.7508;.9105,.3604,2.6997;-.6387,1.4949,1.1073;-.8509,-.651,-2.441;-1.3335,1.9754,.622;-.8295,2.2068,-.7986;-2.723,-2.0306,1.6765;-1.7655,-2.1647,1.7126;-2.0457,1.3245,.493;-2.9634,-1.7566,2.5638;-1.5882,-.0335,-2.5089;-2.1607,-.221,-1.7404;2.8736,1.6877,.5253;3.5839,1.046,.5897;2.1326,1.2834,1.0187;-3.1382,-.1063,-.1565;-2.9913,-.8469,.4788;-4.0877,-.0159,-.2564;1.8598,1.7149,-1.9405;1.8899,.7662,-2.1713;2.3008,1.7882,-1.0569;-.5464,2.1987,-1.7866;.51,2.05,-1.8526;-.9852,1.3661,-2.1757;1.5957,-1.0318,-2.2624;2.1828,-1.609,-2.7529;1.6277,-1.3278,-1.3436; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1108.0455187494 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 2.160e-02 Time for diagonalization 0.020 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 0.032 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 4 211.8008096 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H O H H H O H O H H O H H O H H O H H O H H 4.2854 9.4168 9.4052 9.4063 8.7580 0.5563 0.5305 0.5537 8.8895 0.5127 8.8517 0.5227 0.5482 0.5719 8.8669 0.5368 8.8623 0.5742 0.5296 8.8785 0.5254 0.5686 8.9073 0.5450 0.5319 8.8943 0.5012 0.5166 8.8593 0.5654 0.5277 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7146 -0.4168 -0.4052 -0.4063 -0.7580 0.4437 0.4695 0.4463 -0.8895 0.4873 -0.8517 0.4773 0.4518 0.4281 -0.8669 0.4632 -0.8623 0.4258 0.4704 -0.8785 0.4746 0.4314 -0.9073 0.4550 0.4681 -0.8943 0.4988 0.4834 -0.8593 0.4346 0.4723 3.6442 0.9809 1.0111 1.0023 1.8794 0.7825 0.7960 0.8017 1.6843 0.7917 1.6935 0.7836 0.8141 0.7977 1.7001 0.8043 1.6843 0.8011 0.7972 1.6870 0.7994 0.7951 1.6635 0.8139 0.8085 1.6844 0.7717 0.7956 1.6843 0.7936 0.7851 3.6442 0.9809 1.0111 1.0023 1.8794 0.7825 0.7960 0.8017 1.6843 0.7917 1.6935 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.643,-.9669,1.1935;-.2363,-.9092,.1091;.1342,-1.8548,2.1592;1.8786,-1.4448,.7186;.7693,.3831,1.7508;.9105,.3604,2.6997;-.6387,1.4949,1.1073;-.8509,-.651,-2.441;-1.3335,1.9754,.622;-.8295,2.2068,-.7986;-2.723,-2.0306,1.6765;-1.7655,-2.1647,1.7126;-2.0457,1.3245,.493;-2.9634,-1.7566,2.5638;-1.5882,-.0335,-2.5089;-2.1607,-.221,-1.7404;2.8736,1.6877,.5253;3.5839,1.046,.5897;2.1326,1.2834,1.0187;-3.1382,-.1063,-.1565;-2.9913,-.8469,.4788;-4.0877,-.0159,-.2564;1.8598,1.7149,-1.9405;1.8899,.7662,-2.1713;2.3008,1.7882,-1.0569;-.5464,2.1987,-1.7866;.51,2.05,-1.8526;-.9852,1.3661,-2.1757;1.5957,-1.0318,-2.2624;2.1828,-1.609,-2.7529;1.6277,-1.3278,-1.3436; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1108.0455187494 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 2.160e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.060 sec Total time needed 0.080 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 4 211.8008096 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