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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2425,-.5797,.3209;-.9531,-1.0513,.8419;.4612,-1.02,-.9602;.2174,.8456,.354;1.3711,-1.0549,1.1741;-1.1299,1.6106,.0089;2.3952,-1.4032,.7313;4.063,-.7422,-2.8139;-3.1292,4.3865,1.3182;-3.5323,-.5373,-1.3627;3.4466,-1.7588,.2408;3.5353,-2.7176,.2053;-2.0515,1.9038,-.2273;-2.4429,2.5158,.4859;3.5267,-1.3911,-.6931;-2.6302,1.0485,-.3719;-3.007,3.4582,1.537;-3.7387,3.2019,2.1061;3.4204,-.7331,-2.1013;2.5433,-.6741,-2.4894;-3.3319,-.2153,-.4783;-2.7795,-.8842,-.0489;1.4201,-.6937,2.0658; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 658.0287441002 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 1.910e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.024 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2425,-.5797,.3209;-.9531,-1.0513,.8419;.4612,-1.02,-.9602;.2174,.8456,.354;1.3711,-1.0549,1.1741;-1.1299,1.6106,.0089;2.3952,-1.4032,.7313;4.063,-.7422,-2.8139;-3.1292,4.3865,1.3182;-3.5323,-.5373,-1.3627;3.4466,-1.7588,.2408;3.5353,-2.7176,.2053;-2.0515,1.9038,-.2273;-2.4429,2.5158,.4859;3.5267,-1.3911,-.6931;-2.6302,1.0485,-.3719;-3.007,3.4582,1.537;-3.7387,3.2019,2.1061;3.4204,-.7331,-2.1013;2.5433,-.6741,-2.4894;-3.3319,-.2153,-.4783;-2.7795,-.8842,-.0489;1.4201,-.6937,2.0658; -782.04907972 658.02874410 -1440.07782382 -2381.96771852 941.88989471 -1559.37905619 777.32997647 2.00607091 46.000016916163 46.000016916163 92.000033832326 -49.271083782703 -4.188420156268 -53.459503938972 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.5031 -685.0812 -684.9748 -535.8371 -535.0835 -535.0759 -534.9701 -534.8604 -534.4430 -195.8411 -39.2492 -38.0076 -37.8227 -36.2973 -35.5704 -35.0538 -34.8327 -34.6132 -34.2854 -22.0179 -21.7744 -21.4945 -21.2378 -21.0631 -20.8903 -20.6942 -20.3404 -19.6443 -18.8938 -18.5915 -17.7242 -17.3466 -16.7297 -16.5041 -16.5003 -16.1752 -15.9846 -15.7186 -15.6256 -15.4150 -15.0047 -14.9310 -14.8362 -14.7348 -14.4739 -14.2158 -0.8086 -0.5691 -0.1900 0.3110 0.7931 1.7138 1.7871 2.1693 2.3519 4.0926 4.2859 4.6828 5.0377 5.5062 5.9492 6.1371 7.0291 8.3986 8.9228 10.4334 11.4707 16.8438 17.8294 18.1929 18.5412 18.9722 19.2214 19.6175 19.8337 20.9910 21.1962 21.6310 21.7956 22.1166 22.3720 22.4527 22.8224 23.5701 24.0508 24.1884 25.1783 25.9479 26.5558 26.9827 27.2181 27.4069 27.6459 28.0552 28.4007 28.7148 29.0783 29.4353 29.5827 29.8927 30.3725 30.7138 30.8408 31.3526 31.5022 32.0909 32.3581 33.2427 33.9789 34.2759 35.1657 35.8533 36.8771 37.8115 39.1311 41.7233 42.0480 42.4244 42.5791 43.0286 43.5619 43.6478 43.7469 43.8546 43.9179 44.0235 44.2264 44.5678 44.5835 44.7627 44.9696 45.1960 45.5055 45.6649 46.0114 46.2370 46.6210 47.0541 47.9134 48.4573 49.0931 49.7624 50.0071 52.4566 56.9801 61.0720 61.1036 61.6363 61.8471 63.4146 63.4601 65.1179 66.5913 67.9259 68.2308 68.8857 69.3249 70.0146 72.4076 74.1260 75.2417 78.1026 78.8369 84.0572 85.4336 85.8092 267.0208 683.5793 683.9634 687.1382 689.5817 693.1370 693.8933 886.5670 887.5684 895.5177 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.758683 -0.378782 -0.364755 -0.406932 -0.762144 0.525276 0.544549 0.464778 0.471705 0.468970 -0.854946 0.472728 -0.876558 0.514157 0.506460 0.512863 -0.829180 0.469932 -0.836694 0.466364 -0.837650 0.485899 0.485276 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2413 9.3788 9.3648 9.4069 8.7621 0.4747 0.4555 0.5352 0.5283 0.5310 8.8549 0.5273 8.8766 0.4858 0.4935 0.4871 8.8292 0.5301 8.8367 0.5336 8.8376 0.5141 0.5147 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7587 -0.3788 -0.3648 -0.4069 -0.7621 0.5253 0.5445 0.4648 0.4717 0.4690 -0.8549 0.4727 -0.8766 0.5142 0.5065 0.5129 -0.8292 0.4699 -0.8367 0.4664 -0.8376 0.4859 0.4853 3.5671 1.0338 1.0459 1.0073 1.8748 0.7472 0.7046 0.7687 0.7616 0.7648 1.7313 0.7623 1.7220 0.7626 0.7670 0.7602 1.7383 0.7633 1.7187 0.7716 1.7468 0.7687 0.7493 3.5671 1.0338 1.0459 1.0073 1.8748 0.7472 0.7046 0.7687 0.7616 0.7648 1.7313 0.7623 1.7220 0.7626 0.7670 0.7602 1.7383 0.7633 1.7187 0.7716 1.7468 0.7687 0.7493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9378 0.9944 0.8158 0.7475 0.1493 0.3510 0.7359 0.5915 0.3461 0.7653 0.7598 0.7627 0.7578 0.5792 0.5537 0.5149 0.2045 0.1826 0.2426 0.7614 0.7553 0.7068 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007492301 -781.984026458874 -1.36935 0.72969 -0.63966 5.09771 -4.27997 0.81774 -1.72936 1.34153 -0.38784 1.10828 2.81703 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2411,-.5807,.3214;-.9543,-1.0534,.8415;.4615,-1.0198,-.9593;.2151,.8443,.355;1.3702,-1.056,1.1753;-1.1304,1.6091,.006;2.3946,-1.4029,.7323;4.0657,-.7408,-2.812;-3.1278,4.3864,1.3181;-3.5368,-.538,-1.3615;3.4463,-1.7567,.2412;3.5357,-2.7153,.2047;-2.0521,1.9034,-.2287;-2.4415,2.5155,.4856;3.5264,-1.3879,-.6923;-2.6318,1.0488,-.3724;-3.0042,3.4582,1.5361;-3.7328,3.2019,2.1084;3.4206,-.7321,-2.1015;2.5452,-.6762,-2.493;-3.3332,-.2154,-.4782;-2.78,-.8843,-.0504;1.419,-.694,2.0665; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 658.0433584344 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 1.911e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.021 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2411,-.5807,.3214;-.9543,-1.0534,.8415;.4615,-1.0198,-.9593;.2151,.8443,.355;1.3702,-1.056,1.1753;-1.1304,1.6091,.006;2.3946,-1.4029,.7323;4.0657,-.7408,-2.812;-3.1278,4.3864,1.3181;-3.5368,-.538,-1.3615;3.4463,-1.7567,.2412;3.5357,-2.7153,.2047;-2.0521,1.9034,-.2287;-2.4415,2.5155,.4856;3.5264,-1.3879,-.6923;-2.6318,1.0488,-.3724;-3.0042,3.4582,1.5361;-3.7328,3.2019,2.1084;3.4206,-.7321,-2.1015;2.5452,-.6762,-2.493;-3.3332,-.2154,-.4782;-2.78,-.8843,-.0504;1.419,-.694,2.0665; -782.04909156 658.04335843 -1440.09245000 -2381.99699606 941.90454606 -1559.38413477 777.33504321 2.00606437 46.000017324065 46.000017324065 92.000034648129 -49.271634613232 -4.188471156111 -53.460105769342 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-17.3475 -16.7307 -16.5061 -16.5023 -16.1755 -15.9838 -15.7188 -15.6242 -15.4160 -15.0050 -14.9311 -14.8366 -14.7348 -14.4705 -14.2180 -0.8061 -0.5676 -0.1879 0.3132 0.7963 1.7164 1.7894 2.1694 2.3555 4.0936 4.2847 4.6852 5.0407 5.5110 5.9537 6.1450 7.0309 8.3919 8.9271 10.4355 11.4790 16.8409 17.8349 18.1920 18.5398 18.9674 19.2188 19.6188 19.8334 20.9881 21.1944 21.6364 21.7992 22.1202 22.3775 22.4576 22.8234 23.5699 24.0531 24.1889 25.1813 25.9519 26.5606 26.9835 27.2214 27.4116 27.6513 28.0565 28.4008 28.7146 29.0801 29.4400 29.5754 29.8960 30.3715 30.7191 30.8403 31.3469 31.5038 32.0923 32.3600 33.2439 33.9737 34.2672 35.1628 35.8569 36.8827 37.8080 39.1383 41.7238 42.0512 42.4278 42.5803 43.0318 43.5640 43.6475 43.7473 43.8523 43.9167 44.0221 44.2259 44.5697 44.5839 44.7713 44.9663 45.2002 45.5135 45.6652 46.0096 46.2381 46.6237 47.0558 47.9131 48.4601 49.0977 49.7632 50.0093 52.4549 56.9624 61.0812 61.1146 61.6395 61.8586 63.4321 63.4711 65.1169 66.5894 67.9377 68.2402 68.8930 69.3333 70.0178 72.4212 74.1471 75.2505 78.0937 78.8400 84.0645 85.4388 85.8238 267.0216 683.5821 683.9619 687.1383 689.5871 693.1394 693.8969 886.5744 887.5734 895.5245 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.758569 -0.378611 -0.364382 -0.406816 -0.762449 0.525290 0.544524 0.464735 0.471785 0.468982 -0.855005 0.472697 -0.876552 0.514256 0.506513 0.512877 -0.829334 0.469977 -0.836610 0.466359 -0.837845 0.485902 0.485138 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2414 9.3786 9.3644 9.4068 8.7624 0.4747 0.4555 0.5353 0.5282 0.5310 8.8550 0.5273 8.8766 0.4857 0.4935 0.4871 8.8293 0.5300 8.8366 0.5336 8.8378 0.5141 0.5149 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7586 -0.3786 -0.3644 -0.4068 -0.7624 0.5253 0.5445 0.4647 0.4718 0.4690 -0.8550 0.4727 -0.8766 0.5143 0.5065 0.5129 -0.8293 0.4700 -0.8366 0.4664 -0.8378 0.4859 0.4851 3.5673 1.0341 1.0464 1.0075 1.8744 0.7472 0.7046 0.7687 0.7615 0.7648 1.7312 0.7623 1.7221 0.7624 0.7670 0.7602 1.7381 0.7632 1.7188 0.7715 1.7465 0.7687 0.7495 3.5673 1.0341 1.0464 1.0075 1.8744 0.7472 0.7046 0.7687 0.7615 0.7648 1.7312 0.7623 1.7221 0.7624 0.7670 0.7602 1.7381 0.7632 1.7188 0.7715 1.7465 0.7687 0.7495 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9380 0.9951 0.8158 0.7467 0.1494 0.3512 0.7360 0.5914 0.3460 0.7654 0.7597 0.7627 0.7578 0.5792 0.5537 0.5151 0.2044 0.1826 0.2423 0.7613 0.7554 0.7067 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007491380 -781.984052391345 -1.35726 0.72184 -0.63542 5.10566 -4.28632 0.81934 -1.73326 1.34420 -0.38905 1.10745 2.81491 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2372,-.5845,.3225;-.9577,-1.0594,.8409;.4609,-1.0219,-.9572;.2096,.8399,.3572;1.3667,-1.0593,1.1788;-1.1326,1.6046,.0045;2.3926,-1.4001,.735;4.0751,-.7348,-2.8059;-3.1221,4.3861,1.318;-3.5516,-.5403,-1.3576;3.4451,-1.7497,.242;3.5375,-2.708,.2057;-2.0528,1.9019,-.2338;-2.4417,2.5161,.4793;3.5233,-1.3813,-.6917;-2.6341,1.0489,-.3775;-2.9941,3.4581,1.5338;-3.7131,3.2011,2.1173;3.4224,-.7274,-2.1022;2.5514,-.681,-2.5042;-3.3376,-.2154,-.4776;-2.7831,-.885,-.0532;1.4153,-.6945,2.0687; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 658.0198434219 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 1.912e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.110 sec Total time needed 0.117 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2372,-.5845,.3225;-.9577,-1.0594,.8409;.4609,-1.0219,-.9572;.2096,.8399,.3572;1.3667,-1.0593,1.1788;-1.1326,1.6046,.0045;2.3926,-1.4001,.735;4.0751,-.7348,-2.8059;-3.1221,4.3861,1.318;-3.5516,-.5403,-1.3576;3.4451,-1.7497,.242;3.5375,-2.708,.2057;-2.0528,1.9019,-.2338;-2.4417,2.5161,.4793;3.5233,-1.3813,-.6917;-2.6341,1.0489,-.3775;-2.9941,3.4581,1.5338;-3.7131,3.2011,2.1173;3.4224,-.7274,-2.1022;2.5514,-.681,-2.5042;-3.3376,-.2154,-.4776;-2.7831,-.885,-.0532;1.4153,-.6945,2.0687; -782.04906904 658.01984342 -1440.06891246 -2381.95523378 941.88632132 -1559.38626005 777.33719101 2.00606156 46.000018466936 46.000018466936 92.000036933872 -49.271907323499 -4.188493858230 -53.460401181729 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-17.7308 -17.3470 -16.7260 -16.5061 -16.5025 -16.1735 -15.9792 -15.7175 -15.6206 -15.4150 -15.0029 -14.9288 -14.8351 -14.7306 -14.4636 -14.2195 -0.8043 -0.5660 -0.1859 0.3152 0.8022 1.7160 1.7956 2.1673 2.3603 4.0955 4.2801 4.6910 5.0460 5.5177 5.9623 6.1582 7.0407 8.3767 8.9367 10.4433 11.4965 16.8371 17.8497 18.1896 18.5381 18.9637 19.2160 19.6250 19.8357 20.9806 21.1972 21.6438 21.8019 22.1275 22.3861 22.4678 22.8251 23.5720 24.0519 24.1843 25.1863 25.9549 26.5763 26.9900 27.2250 27.4197 27.6627 28.0498 28.4188 28.7155 29.0898 29.4418 29.5559 29.8959 30.3700 30.7317 30.8392 31.3495 31.5083 32.0845 32.3604 33.2420 33.9529 34.2384 35.1645 35.8677 36.8930 37.7880 39.1583 41.7285 42.0612 42.4283 42.5836 43.0348 43.5753 43.6482 43.7494 43.8504 43.9170 44.0239 44.2230 44.5711 44.5881 44.7891 44.9626 45.2157 45.5273 45.6655 46.0086 46.2385 46.6236 47.0593 47.9191 48.4732 49.1169 49.7734 50.0154 52.4535 56.9219 61.0858 61.1288 61.6384 61.8718 63.4742 63.4968 65.1261 66.5860 67.9403 68.2472 68.9003 69.3414 70.0191 72.4509 74.2022 75.2591 78.0659 78.8429 84.0822 85.4507 85.8510 267.0211 683.5922 683.9551 687.1420 689.6080 693.1427 693.9082 886.5927 887.5890 895.5433 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.758364 -0.378239 -0.363513 -0.406625 -0.763060 0.525313 0.544472 0.464602 0.471879 0.468934 -0.855137 0.472556 -0.876496 0.514306 0.506449 0.512872 -0.829425 0.470035 -0.836098 0.466252 -0.838147 0.485830 0.484877 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2416 9.3782 9.3635 9.4066 8.7631 0.4747 0.4555 0.5354 0.5281 0.5311 8.8551 0.5274 8.8765 0.4857 0.4936 0.4871 8.8294 0.5300 8.8361 0.5337 8.8381 0.5142 0.5151 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7584 -0.3782 -0.3635 -0.4066 -0.7631 0.5253 0.5445 0.4646 0.4719 0.4689 -0.8551 0.4726 -0.8765 0.5143 0.5064 0.5129 -0.8294 0.4700 -0.8361 0.4663 -0.8381 0.4858 0.4849 3.5675 1.0345 1.0474 1.0076 1.8737 0.7471 0.7047 0.7687 0.7614 0.7649 1.7308 0.7625 1.7222 0.7623 0.7670 0.7602 1.7381 0.7632 1.7194 0.7714 1.7459 0.7687 0.7497 3.5675 1.0345 1.0474 1.0076 1.8737 0.7471 0.7047 0.7687 0.7614 0.7649 1.7308 0.7625 1.7222 0.7623 0.7670 0.7602 1.7381 0.7632 1.7194 0.7714 1.7459 0.7687 0.7497 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9385 0.9967 0.8157 0.7451 0.1497 0.3519 0.7363 0.5910 0.3454 0.7655 0.7597 0.7628 0.7579 0.5792 0.5535 0.5157 0.2045 0.1826 0.2418 0.7613 0.7559 0.7068 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007487502 -781.984072701080 -1.32637 0.69721 -0.62916 5.13697 -4.31225 0.82472 -1.74074 1.35188 -0.38886 1.10780 2.81581 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2322,-.5902,.324;-.9626,-1.0658,.8411;.4585,-1.0277,-.9548;.2039,.8343,.359;1.3612,-1.064,1.183;-1.1333,1.599,-.0051;2.3883,-1.3977,.7377;4.0868,-.7258,-2.7987;-3.1167,4.3865,1.3154;-3.5673,-.5421,-1.3545;3.4433,-1.7405,.2434;3.5409,-2.6984,.2066;-2.0536,1.8999,-.2393;-2.4357,2.5144,.4775;3.5204,-1.3714,-.6901;-2.6382,1.0492,-.3801;-2.9824,3.4592,1.531;-3.6899,3.201,2.1289;3.4249,-.7219,-2.1034;2.5585,-.6857,-2.5173;-3.3437,-.2159,-.4773;-2.7888,-.887,-.0553;1.4099,-.6952,2.0714; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 657.9146324106 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 1.913e-02 Time for diagonalization 0.006 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 0.019 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2322,-.5902,.324;-.9626,-1.0658,.8411;.4585,-1.0277,-.9548;.2039,.8343,.359;1.3612,-1.064,1.183;-1.1333,1.599,-.0051;2.3883,-1.3977,.7377;4.0868,-.7258,-2.7987;-3.1167,4.3865,1.3154;-3.5673,-.5421,-1.3545;3.4433,-1.7405,.2434;3.5409,-2.6984,.2066;-2.0536,1.8999,-.2393;-2.4357,2.5144,.4775;3.5204,-1.3714,-.6901;-2.6382,1.0492,-.3801;-2.9824,3.4592,1.531;-3.6899,3.201,2.1289;3.4249,-.7219,-2.1034;2.5585,-.6857,-2.5173;-3.3437,-.2159,-.4773;-2.7888,-.887,-.0553;1.4099,-.6952,2.0714; -782.04902887 657.91463241 -1439.96366128 -2381.75765885 941.79399757 -1559.38356165 777.33453278 2.00606495 46.000018999806 46.000018999806 92.000037999612 -49.271498456266 -4.188425572775 -53.459924029041 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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68.8907 69.3435 70.0132 72.4805 74.2303 75.2604 78.0356 78.8397 84.0880 85.4602 85.8587 267.0106 683.5918 683.9397 687.1315 689.6218 693.1350 693.9162 886.6019 887.6001 895.5534 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.758276 -0.377882 -0.363041 -0.406768 -0.763269 0.525355 0.544497 0.464556 0.472058 0.468948 -0.855450 0.472435 -0.876386 0.514474 0.506452 0.512910 -0.829745 0.470130 -0.835782 0.466194 -0.838543 0.485781 0.484801 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2417 9.3779 9.3630 9.4068 8.7633 0.4746 0.4555 0.5354 0.5279 0.5311 8.8555 0.5276 8.8764 0.4855 0.4935 0.4871 8.8297 0.5299 8.8358 0.5338 8.8385 0.5142 0.5152 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7583 -0.3779 -0.3630 -0.4068 -0.7633 0.5254 0.5445 0.4646 0.4721 0.4689 -0.8555 0.4724 -0.8764 0.5145 0.5065 0.5129 -0.8297 0.4701 -0.8358 0.4662 -0.8385 0.4858 0.4848 3.5676 1.0349 1.0481 1.0075 1.8736 0.7471 0.7046 0.7687 0.7613 0.7649 1.7303 0.7626 1.7226 0.7620 0.7671 0.7603 1.7375 0.7631 1.7197 0.7712 1.7451 0.7687 0.7498 3.5676 1.0349 1.0481 1.0075 1.8736 0.7471 0.7046 0.7687 0.7613 0.7649 1.7303 0.7626 1.7226 0.7620 0.7671 0.7603 1.7375 0.7631 1.7197 0.7712 1.7451 0.7687 0.7498 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9392 0.9980 0.8151 0.7440 0.1500 0.3528 0.7364 0.5907 0.3446 0.7655 0.7595 0.7627 0.7580 0.5793 0.5534 0.5164 0.2043 0.1824 0.2411 0.7612 0.7564 0.7069 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007481966 -781.984087891919 -1.27968 0.66708 -0.61261 5.18446 -4.35054 0.83392 -1.74971 1.36200 -0.38771 1.10501 2.80870 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2282,-.5957,.3246;-.9676,-1.0691,.8413;.4553,-1.0359,-.9532;.2015,.8294,.3574;1.356,-1.0686,1.1855;-1.134,1.5946,-.0077;2.3839,-1.3957,.7394;4.0953,-.7168,-2.7935;-3.112,4.386,1.3123;-3.5778,-.5427,-1.3522;3.4419,-1.7329,.2448;3.5448,-2.6902,.2079;-2.0532,1.8976,-.2434;-2.4337,2.5137,.4729;3.5189,-1.3631,-.6884;-2.6398,1.0484,-.3828;-2.9718,3.46,1.53;-3.6705,3.2014,2.1378;3.427,-.7178,-2.1044;2.5642,-.688,-2.5258;-3.3493,-.2159,-.4767;-2.7958,-.8884,-.0551;1.4052,-.6959,2.0723; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 657.8412546669 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 1.912e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.024 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2282,-.5957,.3246;-.9676,-1.0691,.8413;.4553,-1.0359,-.9532;.2015,.8294,.3574;1.356,-1.0686,1.1855;-1.134,1.5946,-.0077;2.3839,-1.3957,.7394;4.0953,-.7168,-2.7935;-3.112,4.386,1.3123;-3.5778,-.5427,-1.3522;3.4419,-1.7329,.2448;3.5448,-2.6902,.2079;-2.0532,1.8976,-.2434;-2.4337,2.5137,.4729;3.5189,-1.3631,-.6884;-2.6398,1.0484,-.3828;-2.9718,3.46,1.53;-3.6705,3.2014,2.1378;3.427,-.7178,-2.1044;2.5642,-.688,-2.5258;-3.3493,-.2159,-.4767;-2.7958,-.8884,-.0551;1.4052,-.6959,2.0723; -782.04899569 657.84125467 -1439.89025036 -2381.61468217 941.72443180 -1559.38131787 777.33232218 2.00606777 46.000019385433 46.000019385433 92.000038770866 -49.271325610583 -4.188377336767 -53.459702947350 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.5140 -685.0698 -684.9593 -535.8311 -535.0875 -535.0519 -534.9501 -534.8490 -534.4520 -195.8310 -39.2521 -38.0117 -37.8169 -36.2917 -35.5492 -35.0540 -34.8192 -34.6045 -34.2828 -22.0079 -21.7724 -21.4707 -21.2136 -21.0423 -20.9005 -20.6786 -20.3438 -19.6384 -18.8907 -18.5857 -17.7303 -17.3444 -16.7136 -16.5035 -16.5033 -16.1662 -15.9780 -15.7124 -15.6106 -15.4072 -14.9960 -14.9218 -14.8322 -14.7221 -14.4628 -14.2212 -0.8054 -0.5675 -0.1847 0.3096 0.8064 1.7126 1.8003 2.1613 2.3616 4.0954 4.2567 4.6926 5.0470 5.5293 5.9657 6.1760 7.0464 8.3704 8.9348 10.4369 11.5071 16.8504 17.8877 18.1938 18.5458 18.9593 19.2023 19.6392 19.8382 20.9622 21.1898 21.6552 21.7991 22.1331 22.3935 22.4786 22.8223 23.5626 24.0448 24.1704 25.1904 25.9502 26.6037 26.9938 27.2236 27.4343 27.6976 28.0590 28.4245 28.7183 29.1013 29.4441 29.5218 29.9032 30.3703 30.7583 30.8351 31.3429 31.5180 32.0881 32.3574 33.2189 33.8875 34.1931 35.1525 35.8841 36.8905 37.7297 39.1809 41.7285 42.0658 42.4065 42.5784 43.0418 43.5993 43.6485 43.7580 43.8568 43.9278 44.0403 44.2143 44.5669 44.5960 44.8022 44.9657 45.2279 45.5244 45.6599 46.0007 46.2070 46.6199 47.0610 47.9247 48.4863 49.1438 49.7928 50.0413 52.4473 56.8992 61.0756 61.1263 61.6315 61.8694 63.5018 63.5279 65.1305 66.5741 67.9182 68.2514 68.8931 69.3383 70.0076 72.5023 74.2363 75.2583 78.0210 78.8428 84.0779 85.4635 85.8515 267.0008 683.5936 683.9319 687.1260 689.6304 693.1311 693.9237 886.5976 887.6077 895.5523 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.758282 -0.377797 -0.362914 -0.407173 -0.762815 0.525380 0.544575 0.464547 0.472052 0.468917 -0.855731 0.472329 -0.876214 0.514380 0.506461 0.512901 -0.829730 0.470125 -0.835698 0.466179 -0.838605 0.485702 0.484845 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2417 9.3778 9.3629 9.4072 8.7628 0.4746 0.4554 0.5355 0.5279 0.5311 8.8557 0.5277 8.8762 0.4856 0.4935 0.4871 8.8297 0.5299 8.8357 0.5338 8.8386 0.5143 0.5152 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7583 -0.3778 -0.3629 -0.4072 -0.7628 0.5254 0.5446 0.4645 0.4721 0.4689 -0.8557 0.4723 -0.8762 0.5144 0.5065 0.5129 -0.8297 0.4701 -0.8357 0.4662 -0.8386 0.4857 0.4848 3.5676 1.0350 1.0482 1.0070 1.8744 0.7471 0.7046 0.7687 0.7613 0.7650 1.7299 0.7626 1.7229 0.7621 0.7671 0.7604 1.7376 0.7631 1.7198 0.7710 1.7449 0.7687 0.7497 3.5676 1.0350 1.0482 1.0070 1.8744 0.7471 0.7046 0.7687 0.7613 0.7650 1.7299 0.7626 1.7229 0.7621 0.7671 0.7604 1.7376 0.7631 1.7198 0.7710 1.7449 0.7687 0.7497 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9396 0.9986 0.8143 0.7440 0.1503 0.3535 0.7363 0.5905 0.3438 0.7655 0.7595 0.7627 0.7581 0.5795 0.5535 0.5168 0.2043 0.1821 0.2408 0.7612 0.7568 0.7072 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007478266 -781.984095467794 -1.24298 0.64211 -0.60087 5.23223 -4.38703 0.84520 -1.74914 1.36532 -0.38382 1.10577 2.81065 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2201,-.6077,.3246;-.9784,-1.0738,.8417;.4473,-1.0546,-.9512;.1987,.8187,.351;1.3451,-1.0789,1.1887;-1.1334,1.5859,-.0157;2.3754,-1.3908,.7418;4.1095,-.6956,-2.7844;-3.1031,4.3848,1.3039;-3.594,-.5424,-1.3484;3.4397,-1.7173,.2478;3.5549,-2.6733,.2143;-2.052,1.8923,-.2497;-2.427,2.5102,.4677;3.5149,-1.3512,-.6866;-2.6426,1.046,-.3858;-2.9515,3.4622,1.5284;-3.635,3.204,2.1532;3.4311,-.7083,-2.1055;2.5741,-.6905,-2.5389;-3.361,-.2155,-.4742;-2.8112,-.8908,-.0523;1.3949,-.6991,2.0727; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 657.7203756008 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 1.908e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.029 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2201,-.6077,.3246;-.9784,-1.0738,.8417;.4473,-1.0546,-.9512;.1987,.8187,.351;1.3451,-1.0789,1.1887;-1.1334,1.5859,-.0157;2.3754,-1.3908,.7418;4.1095,-.6956,-2.7844;-3.1031,4.3848,1.3039;-3.594,-.5424,-1.3484;3.4397,-1.7173,.2478;3.5549,-2.6733,.2143;-2.052,1.8923,-.2497;-2.427,2.5102,.4677;3.5149,-1.3512,-.6866;-2.6426,1.046,-.3858;-2.9515,3.4622,1.5284;-3.635,3.204,2.1532;3.4311,-.7083,-2.1055;2.5741,-.6905,-2.5389;-3.361,-.2155,-.4742;-2.8112,-.8908,-.0523;1.3949,-.6991,2.0727; -782.04893328 657.72037560 -1439.76930888 -2381.37617573 941.60686685 -1559.38242129 777.33348801 2.00606618 46.000019190523 46.000019190523 92.000038381045 -49.271383945479 -4.188298788147 -53.459682733627 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-17.7290 -17.3433 -16.7095 -16.5049 -16.5026 -16.1623 -15.9807 -15.7117 -15.6069 -15.4018 -14.9946 -14.9197 -14.8331 -14.7215 -14.4736 -14.2201 -0.8044 -0.5678 -0.1839 0.3026 0.8071 1.7147 1.8019 2.1604 2.3583 4.0907 4.2409 4.6895 5.0398 5.5304 5.9634 6.1771 7.0502 8.3736 8.9181 10.4276 11.5008 16.8688 17.9197 18.1939 18.5557 18.9679 19.1899 19.6471 19.8413 20.9602 21.1815 21.6648 21.7960 22.1367 22.4014 22.4851 22.8229 23.5584 24.0348 24.1531 25.1882 25.9374 26.6290 26.9976 27.2161 27.4358 27.7165 28.0688 28.4219 28.7239 29.1012 29.4319 29.5065 29.9024 30.3713 30.7733 30.8302 31.3441 31.5205 32.0967 32.3492 33.1961 33.8266 34.1742 35.1528 35.8905 36.8680 37.6728 39.1837 41.7265 42.0666 42.3827 42.5710 43.0450 43.6093 43.6513 43.7618 43.8587 43.9296 44.0446 44.2011 44.5612 44.5975 44.8012 44.9749 45.2230 45.5110 45.6503 45.9893 46.1456 46.6145 47.0562 47.9334 48.4909 49.1640 49.8040 50.0712 52.4390 56.9151 61.0797 61.1287 61.6374 61.8588 63.4879 63.5462 65.1520 66.5589 67.9214 68.2612 68.8933 69.3294 69.9969 72.5259 74.2313 75.2565 77.9940 78.8426 84.0484 85.4597 85.8374 266.9807 683.5904 683.9142 687.1127 689.6476 693.1251 693.9338 886.5867 887.6142 895.5418 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.758277 -0.377780 -0.362814 -0.408041 -0.761406 0.525407 0.544680 0.464593 0.472023 0.468890 -0.856395 0.472186 -0.875912 0.514224 0.506306 0.512870 -0.829796 0.470108 -0.835485 0.466044 -0.838538 0.485574 0.484984 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2417 9.3778 9.3628 9.4080 8.7614 0.4746 0.4553 0.5354 0.5280 0.5311 8.8564 0.5278 8.8759 0.4858 0.4937 0.4871 8.8298 0.5299 8.8355 0.5340 8.8385 0.5144 0.5150 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7583 -0.3778 -0.3628 -0.4080 -0.7614 0.5254 0.5447 0.4646 0.4720 0.4689 -0.8564 0.4722 -0.8759 0.5142 0.5063 0.5129 -0.8298 0.4701 -0.8355 0.4660 -0.8385 0.4856 0.4850 3.5677 1.0350 1.0483 1.0058 1.8766 0.7471 0.7045 0.7686 0.7613 0.7650 1.7289 0.7628 1.7233 0.7623 0.7672 0.7606 1.7375 0.7632 1.7198 0.7709 1.7449 0.7687 0.7496 3.5677 1.0350 1.0483 1.0058 1.8766 0.7471 0.7045 0.7686 0.7613 0.7650 1.7289 0.7628 1.7233 0.7623 0.7672 0.7606 1.7375 0.7632 1.7198 0.7709 1.7449 0.7687 0.7496 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9401 0.9995 0.8126 0.7446 0.1507 0.3553 0.7363 0.5901 0.3420 0.7655 0.7595 0.7627 0.7583 0.5801 0.5539 0.5174 0.2042 0.1817 0.2405 0.7612 0.7574 0.7077 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007472393 -781.984097214638 -1.16746 0.59150 -0.57596 5.33265 -4.46702 0.86562 -1.73728 1.36271 -0.37456 1.10514 2.80905 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2201,-.6077,.3246;-.9784,-1.0738,.8417;.4473,-1.0546,-.9512;.1987,.8187,.351;1.3451,-1.0789,1.1887;-1.1334,1.5859,-.0157;2.3754,-1.3908,.7418;4.1095,-.6956,-2.7844;-3.1031,4.3848,1.3039;-3.594,-.5424,-1.3484;3.4397,-1.7173,.2478;3.5549,-2.6733,.2143;-2.052,1.8923,-.2497;-2.427,2.5102,.4677;3.5149,-1.3512,-.6866;-2.6426,1.046,-.3858;-2.9515,3.4622,1.5284;-3.635,3.204,2.1532;3.4311,-.7083,-2.1055;2.5741,-.6905,-2.5389;-3.361,-.2155,-.4742;-2.8112,-.8908,-.0523;1.3949,-.6991,2.0727; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 657.7203756008 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 1.908e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.053 sec Total time needed 0.060 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2201,-.6077,.3246;-.9784,-1.0738,.8417;.4473,-1.0546,-.9512;.1987,.8187,.351;1.3451,-1.0789,1.1887;-1.1334,1.5859,-.0157;2.3754,-1.3908,.7418;4.1095,-.6956,-2.7844;-3.1031,4.3848,1.3039;-3.594,-.5424,-1.3484;3.4397,-1.7173,.2478;3.5549,-2.6733,.2143;-2.052,1.8923,-.2497;-2.427,2.5102,.4677;3.5149,-1.3512,-.6866;-2.6426,1.046,-.3858;-2.9515,3.4622,1.5284;-3.635,3.204,2.1532;3.4311,-.7083,-2.1055;2.5741,-.6905,-2.5389;-3.361,-.2155,-.4742;-2.8112,-.8908,-.0523;1.3949,-.6991,2.0727; -782.04892518 657.72037560 -1439.76930078 -2381.37582643 941.60652565 -1559.38188955 777.33296438 2.00606685 46.000019190423 46.000019190423 92.000038380846 -49.271369549842 -4.188298357359 -53.459667907201 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-17.7289 -17.3431 -16.7093 -16.5049 -16.5025 -16.1621 -15.9809 -15.7115 -15.6066 -15.4013 -14.9943 -14.9193 -14.8328 -14.7213 -14.4741 -14.2200 -0.8043 -0.5677 -0.1838 0.3024 0.8072 1.7148 1.8019 2.1604 2.3584 4.0906 4.2409 4.6895 5.0398 5.5304 5.9633 6.1771 7.0501 8.3731 8.9179 10.4275 11.5008 16.8687 17.9196 18.1939 18.5556 18.9682 19.1898 19.6472 19.8414 20.9603 21.1814 21.6649 21.7959 22.1368 22.4016 22.4853 22.8229 23.5585 24.0347 24.1533 25.1879 25.9372 26.6291 26.9977 27.2161 27.4359 27.7167 28.0688 28.4220 28.7240 29.1011 29.4320 29.5067 29.9025 30.3713 30.7736 30.8303 31.3442 31.5207 32.0966 32.3491 33.1962 33.8267 34.1743 35.1528 35.8905 36.8680 37.6726 39.1836 41.7264 42.0665 42.3827 42.5707 43.0450 43.6096 43.6519 43.7621 43.8590 43.9298 44.0449 44.2012 44.5612 44.5976 44.8010 44.9749 45.2232 45.5111 45.6503 45.9894 46.1452 46.6144 47.0564 47.9331 48.4910 49.1640 49.8039 50.0714 52.4388 56.9146 61.0800 61.1283 61.6374 61.8590 63.4877 63.5461 65.1527 66.5587 67.9216 68.2614 68.8932 69.3291 69.9966 72.5264 74.2310 75.2562 77.9935 78.8424 84.0483 85.4598 85.8374 266.9803 683.5909 683.9145 687.1134 689.6469 693.1244 693.9342 886.5871 887.6154 895.5428 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.758259 -0.377771 -0.362792 -0.408035 -0.761454 0.525412 0.544678 0.464595 0.472017 0.468886 -0.856347 0.472169 -0.875932 0.514227 0.506295 0.512872 -0.829781 0.470103 -0.835489 0.466042 -0.838524 0.485569 0.485000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2417 9.3778 9.3628 9.4080 8.7615 0.4746 0.4553 0.5354 0.5280 0.5311 8.8563 0.5278 8.8759 0.4858 0.4937 0.4871 8.8298 0.5299 8.8355 0.5340 8.8385 0.5144 0.5150 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7583 -0.3778 -0.3628 -0.4080 -0.7615 0.5254 0.5447 0.4646 0.4720 0.4689 -0.8563 0.4722 -0.8759 0.5142 0.5063 0.5129 -0.8298 0.4701 -0.8355 0.4660 -0.8385 0.4856 0.4850 3.5677 1.0350 1.0483 1.0058 1.8765 0.7471 0.7045 0.7686 0.7614 0.7650 1.7289 0.7628 1.7233 0.7623 0.7672 0.7606 1.7375 0.7632 1.7198 0.7709 1.7449 0.7687 0.7496 3.5677 1.0350 1.0483 1.0058 1.8765 0.7471 0.7045 0.7686 0.7614 0.7650 1.7289 0.7628 1.7233 0.7623 0.7672 0.7606 1.7375 0.7632 1.7198 0.7709 1.7449 0.7687 0.7496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9401 0.9995 0.8126 0.7445 0.1507 0.3552 0.7363 0.5901 0.3420 0.7655 0.7595 0.7628 0.7583 0.5801 0.5539 0.5173 0.2042 0.1817 0.2405 0.7612 0.7574 0.7077 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007472393 -781.984089115004 -1.16746 0.59152 -0.57594 5.33265 -4.46702 0.86563 -1.73728 1.36271 -0.37457 1.10513 2.80903