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:.0423,-.6519,.3938;-.9835,-1.2701,-.2871;.1846,.6859,-.0358;-.1609,-.7063,1.7584;1.3653,-1.3079,.0747;-1.218,1.5858,.1778;1.9594,-1.015,-.8257;5.8135,-.1392,-1.9066;-2.2111,1.5804,3.5357;-4.5553,.5214,-1.1076;2.679,-.7229,-1.846;2.2429,-.1512,-2.4856;-2.1373,1.8265,.447;-2.2495,1.5364,1.4415;3.5879,-.3514,-1.6678;-2.7849,1.2992,-.1583;-2.3274,.9893,2.786;-1.6857,.2731,2.8787;5.0585,.2593,-1.4664;5.3789,.6323,-.6415;-3.5964,.4628,-1.0688;-3.3539,-.4684,-1.1043;1.3822,-2.2627,.2154; 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 656.3492745182 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 1.846e-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 0.034 sec Total time needed 0.046 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:.0423,-.6519,.3938;-.9835,-1.2701,-.2871;.1846,.6859,-.0358;-.1609,-.7063,1.7584;1.3653,-1.3079,.0747;-1.218,1.5858,.1778;1.9594,-1.015,-.8257;5.8135,-.1392,-1.9066;-2.2111,1.5804,3.5357;-4.5553,.5214,-1.1076;2.679,-.7229,-1.846;2.2429,-.1512,-2.4856;-2.1373,1.8265,.447;-2.2495,1.5364,1.4415;3.5879,-.3514,-1.6678;-2.7849,1.2992,-.1583;-2.3274,.9893,2.786;-1.6857,.2731,2.8787;5.0585,.2593,-1.4664;5.3789,.6323,-.6415;-3.5964,.4628,-1.0688;-3.3539,-.4684,-1.1043;1.3822,-2.2627,.2154; -782.04788736 656.34927452 -1438.39716188 -2378.38616664 939.98900476 -1559.37178046 777.32389310 2.00607725 45.999970968663 45.999970968663 91.999941937325 -49.268358352506 -4.186702296628 -53.455060649133 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 -685.6812 -685.1565 -685.0568 -535.9356 -535.2298 -535.0216 -534.9936 -534.8813 -534.5260 -195.9985 -39.3947 -38.1739 -37.8697 -36.4108 -35.5659 -35.0209 -34.8399 -34.7686 -34.3515 -21.9161 -21.8214 -21.6807 -21.2679 -20.8625 -20.8465 -20.7603 -20.3822 -19.7156 -18.8858 -18.8242 -17.8691 -17.4421 -16.7298 -16.5859 -16.5244 -16.3836 -16.1275 -15.8153 -15.7770 -15.5004 -15.0825 -14.8239 -14.7845 -14.7674 -14.6402 -14.3085 -0.8621 -0.5609 -0.1710 0.1218 0.7441 1.6644 1.8068 2.0819 2.1730 4.0431 4.2357 4.4064 4.8289 5.3571 5.6718 5.9587 7.1412 7.9565 9.4594 9.7547 11.3374 16.6860 17.7152 17.9003 18.6758 19.1323 19.3957 19.7101 20.2693 20.9335 21.1441 21.8565 21.9738 22.0751 22.4957 22.8860 23.0416 23.2330 23.5166 24.1420 25.4179 26.0973 26.4853 26.8542 27.3136 27.5805 27.9540 28.0392 28.4158 28.6045 29.0022 29.2604 29.4303 29.6217 30.1179 30.3351 30.6212 31.1915 31.5388 31.9905 32.3136 32.9864 33.3093 34.3658 34.5342 36.1482 36.9787 37.4564 38.1573 41.7936 41.9137 42.1731 42.4364 43.1967 43.5237 43.7808 43.8674 43.9246 43.9835 44.0065 44.2355 44.4448 44.5073 44.6216 44.7278 45.2940 45.3946 45.5636 45.8610 46.0852 46.2498 47.1353 48.2748 48.4832 48.7662 49.2064 49.4578 52.5983 56.4631 61.1884 61.4958 61.5443 61.6784 62.5253 64.1508 64.7699 66.3650 67.0560 68.2443 68.5139 68.6563 69.3490 72.4972 73.5797 74.7799 77.2357 78.1947 84.6785 85.3166 85.5252 267.0023 683.4949 683.6966 687.2452 689.0580 692.8735 693.5785 886.4395 887.3472 895.8452 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 0.749064 -0.365004 -0.405773 -0.366153 -0.759646 0.517207 0.546177 0.463002 0.470728 0.472522 -0.874305 0.469484 -0.857204 0.512766 0.500233 0.516905 -0.838269 0.483166 -0.831832 0.461158 -0.831002 0.475363 0.491413 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 4.2509 9.3650 9.4058 9.3662 8.7596 0.4828 0.4538 0.5370 0.5293 0.5275 8.8743 0.5305 8.8572 0.4872 0.4998 0.4831 8.8383 0.5168 8.8318 0.5388 8.8310 0.5246 0.5086 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 0.7491 -0.3650 -0.4058 -0.3662 -0.7596 0.5172 0.5462 0.4630 0.4707 0.4725 -0.8743 0.4695 -0.8572 0.5128 0.5002 0.5169 -0.8383 0.4832 -0.8318 0.4612 -0.8310 0.4754 0.4914 3.5852 1.0500 1.0053 1.0497 1.8861 0.7554 0.7072 0.7690 0.7636 0.7617 1.6998 0.7651 1.7544 0.7601 0.7749 0.7562 1.7406 0.7681 1.7212 0.7708 1.7402 0.7638 0.7422 3.5852 1.0500 1.0053 1.0497 1.8861 0.7554 0.7072 0.7690 0.7636 0.7617 1.6998 0.7651 1.7544 0.7601 0.7749 0.7562 1.7406 0.7681 1.7212 0.7708 1.7402 0.7638 0.7422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0024 0.8265 0.9677 0.7138 0.1293 0.4006 0.7321 0.6212 0.2955 0.7677 0.7609 0.7585 0.7608 0.5977 0.5205 0.5365 0.2369 0.1728 0.2170 0.7163 0.7692 0.7479 0 1 0 2 0 3 0 4 2 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 -0.007479234 -781.983714937878 2.97659 -2.14215 0.83444 4.78054 -4.39573 0.38482 -3.81807 3.55195 -0.26613 0.95666 2.43164 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:.0419,-.6496,.3953;-.9836,-1.2687,-.2851;.1855,.6874,-.0354;-.1609,-.7037,1.7595;1.3649,-1.3069,.0763;-1.2171,1.5886,.1778;1.9594,-1.0135,-.8233;5.8118,-.1408,-1.907;-2.2158,1.5778,3.5351;-4.5534,.5171,-1.1045;2.677,-.7231,-1.8457;2.2403,-.1526,-2.4859;-2.1366,1.8271,.4475;-2.2482,1.5348,1.4413;3.5865,-.3524,-1.6691;-2.7835,1.2994,-.1582;-2.3282,.9861,2.7848;-1.6847,.2712,2.8793;5.0568,.2586,-1.4678;5.3786,.6319,-.6441;-3.5943,.4637,-1.0695;-3.3464,-.4656,-1.1107;1.3806,-2.2616,.2169; 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 656.5108138714 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 1.846e-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 0.099 sec Total time needed 0.105 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:.0419,-.6496,.3953;-.9836,-1.2687,-.2851;.1855,.6874,-.0354;-.1609,-.7037,1.7595;1.3649,-1.3069,.0763;-1.2171,1.5886,.1778;1.9594,-1.0135,-.8233;5.8118,-.1408,-1.907;-2.2158,1.5778,3.5351;-4.5534,.5171,-1.1045;2.677,-.7231,-1.8457;2.2403,-.1526,-2.4859;-2.1366,1.8271,.4475;-2.2482,1.5348,1.4413;3.5865,-.3524,-1.6691;-2.7835,1.2994,-.1582;-2.3282,.9861,2.7848;-1.6847,.2712,2.8793;5.0568,.2586,-1.4678;5.3786,.6319,-.6441;-3.5943,.4637,-1.0695;-3.3464,-.4656,-1.1107;1.3806,-2.2616,.2169; -782.04794173 656.51081387 -1438.55875560 -2378.70246081 940.14370521 -1559.37489692 777.32695519 2.00607336 45.999970983117 45.999970983117 91.999941966235 -49.268728380810 -4.186763699140 -53.455492079950 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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-17.8697 -17.4437 -16.7321 -16.5876 -16.5265 -16.3878 -16.1297 -15.8195 -15.7809 -15.5012 -15.0873 -14.8241 -14.7845 -14.7677 -14.6394 -14.3094 -0.8609 -0.5584 -0.1712 0.1246 0.7460 1.6624 1.8096 2.0838 2.1733 4.0436 4.2431 4.4096 4.8305 5.3477 5.6711 5.9613 7.1437 7.9490 9.4643 9.7570 11.3396 16.6841 17.7162 17.8980 18.6768 19.1310 19.3947 19.7103 20.2747 20.9418 21.1417 21.8585 21.9742 22.0704 22.4985 22.8840 23.0490 23.2315 23.5129 24.1436 25.4233 26.0938 26.4971 26.8457 27.3125 27.5787 27.9542 28.0401 28.4199 28.6068 28.9969 29.2655 29.4317 29.6194 30.1158 30.3294 30.6174 31.1959 31.5359 31.9929 32.3157 32.9930 33.3132 34.3654 34.5379 36.1459 36.9772 37.4573 38.1445 41.7896 41.9142 42.1746 42.4362 43.2024 43.5267 43.7770 43.8705 43.9259 43.9844 44.0067 44.2355 44.4463 44.5141 44.6205 44.7223 45.2955 45.3945 45.5674 45.8681 46.0889 46.2526 47.1416 48.2742 48.4915 48.7692 49.2083 49.4566 52.5987 56.4428 61.1957 61.5030 61.5514 61.6780 62.5426 64.1646 64.7739 66.3655 67.0465 68.2487 68.5262 68.6518 69.3443 72.5097 73.5744 74.8004 77.2287 78.2008 84.6949 85.3118 85.5327 267.0097 683.4969 683.6984 687.2525 689.0604 692.8809 693.5812 886.4390 887.3527 895.8558 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 0.748778 -0.364894 -0.405601 -0.365747 -0.759948 0.517112 0.546184 0.462891 0.470716 0.472562 -0.874402 0.469480 -0.857025 0.512754 0.500264 0.516924 -0.838358 0.483275 -0.831726 0.461100 -0.831073 0.475368 0.491363 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 4.2512 9.3649 9.4056 9.3657 8.7599 0.4829 0.4538 0.5371 0.5293 0.5274 8.8744 0.5305 8.8570 0.4872 0.4997 0.4831 8.8384 0.5167 8.8317 0.5389 8.8311 0.5246 0.5086 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 0.7488 -0.3649 -0.4056 -0.3657 -0.7599 0.5171 0.5462 0.4629 0.4707 0.4726 -0.8744 0.4695 -0.8570 0.5128 0.5003 0.5169 -0.8384 0.4833 -0.8317 0.4611 -0.8311 0.4754 0.4914 3.5855 1.0502 1.0055 1.0502 1.8857 0.7554 0.7073 0.7691 0.7636 0.7617 1.6997 0.7651 1.7546 0.7601 0.7749 0.7561 1.7405 0.7681 1.7213 0.7708 1.7402 0.7639 0.7422 3.5855 1.0502 1.0055 1.0502 1.8857 0.7554 0.7073 0.7691 0.7636 0.7617 1.6997 0.7651 1.7546 0.7601 0.7749 0.7561 1.7405 0.7681 1.7213 0.7708 1.7402 0.7639 0.7422 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0024 0.8270 0.9681 0.7132 0.1290 0.4007 0.7321 0.6216 0.2954 0.7679 0.7609 0.7585 0.7608 0.5978 0.5204 0.5365 0.2370 0.1727 0.2170 0.7161 0.7693 0.7478 0 1 0 2 0 3 0 4 2 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 -0.007482752 -781.983724282238 2.97875 -2.14312 0.83563 4.76291 -4.38193 0.38099 -3.82908 3.56175 -0.26733 0.95650 2.43122 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:.0426,-.6449,.3986;-.9839,-1.2649,-.2792;.1877,.6904,-.0352;-.1583,-.6965,1.7625;1.3649,-1.3056,.0791;-1.2151,1.5951,.1806;1.9557,-1.0154,-.8232;5.8082,-.1457,-1.909;-2.2254,1.5715,3.5341;-4.5477,.5071,-1.0982;2.6731,-.7227,-1.8456;2.2346,-.1553,-2.4871;-2.1357,1.8295,.4491;-2.2492,1.5313,1.4411;3.5816,-.35,-1.6695;-2.78,1.3022,-.16;-2.3315,.9797,2.7828;-1.6853,.2675,2.8794;5.0539,.2564,-1.4711;5.3785,.6311,-.6491;-3.5876,.4652,-1.0722;-3.3283,-.4606,-1.1217;1.3778,-2.26,.2211; 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 656.7736510972 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 1.844e-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 0.024 sec Total time needed 0.030 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:.0426,-.6449,.3986;-.9839,-1.2649,-.2792;.1877,.6904,-.0352;-.1583,-.6965,1.7625;1.3649,-1.3056,.0791;-1.2151,1.5951,.1806;1.9557,-1.0154,-.8232;5.8082,-.1457,-1.909;-2.2254,1.5715,3.5341;-4.5477,.5071,-1.0982;2.6731,-.7227,-1.8456;2.2346,-.1553,-2.4871;-2.1357,1.8295,.4491;-2.2492,1.5313,1.4411;3.5816,-.35,-1.6695;-2.78,1.3022,-.16;-2.3315,.9797,2.7828;-1.6853,.2675,2.8794;5.0539,.2564,-1.4711;5.3785,.6311,-.6491;-3.5876,.4652,-1.0722;-3.3283,-.4606,-1.1217;1.3778,-2.26,.2211; -782.04801866 656.77365110 -1438.82166975 -2379.21639505 940.39472529 -1559.37819752 777.33017886 2.00606929 45.999973648230 45.999973648230 91.999947296460 -49.269010765261 -4.186813440524 -53.455824205785 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 -685.6893 -685.1752 -685.0755 -535.9389 -535.2314 -535.0256 -534.9945 -534.8693 -534.5231 -196.0062 -39.4120 -38.1923 -37.8907 -36.4176 -35.5638 -35.0220 -34.8393 -34.7676 -34.3522 -21.9194 -21.8197 -21.6837 -21.2753 -20.8662 -20.8548 -20.7595 -20.3697 -19.7264 -18.9031 -18.8407 -17.8717 -17.4450 -16.7383 -16.5923 -16.5318 -16.3952 -16.1357 -15.8286 -15.7888 -15.5052 -15.0982 -14.8258 -14.7858 -14.7680 -14.6412 -14.3070 -0.8623 -0.5555 -0.1718 0.1258 0.7469 1.6546 1.8084 2.0852 2.1751 4.0414 4.2508 4.4119 4.8290 5.3352 5.6706 5.9606 7.1500 7.9326 9.4628 9.7585 11.3394 16.6810 17.7227 17.8944 18.6814 19.1207 19.3917 19.7128 20.2775 20.9476 21.1402 21.8547 21.9754 22.0666 22.4991 22.8798 23.0596 23.2253 23.5097 24.1372 25.4261 26.0887 26.5161 26.8339 27.3092 27.5733 27.9494 28.0378 28.4227 28.6092 28.9907 29.2643 29.4302 29.6264 30.1076 30.3186 30.6112 31.1949 31.5327 31.9922 32.3061 33.0036 33.3232 34.3578 34.5430 36.1479 36.9770 37.4450 38.1278 41.7817 41.9113 42.1737 42.4346 43.2012 43.5323 43.7733 43.8769 43.9264 43.9838 44.0058 44.2328 44.4523 44.5209 44.6168 44.7179 45.2960 45.3956 45.5694 45.8747 46.0869 46.2521 47.1431 48.2724 48.4939 48.7685 49.2164 49.4626 52.5972 56.4104 61.1929 61.5091 61.5661 61.6841 62.5650 64.1702 64.7913 66.3551 67.0121 68.2452 68.5286 68.6517 69.3356 72.5195 73.5533 74.8230 77.2015 78.2215 84.7072 85.3059 85.5394 267.0100 683.4981 683.6961 687.2624 689.0663 692.8834 693.5886 886.4382 887.3531 895.8654 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 0.748418 -0.364986 -0.405163 -0.365267 -0.760242 0.516951 0.546231 0.462791 0.470703 0.472633 -0.874597 0.469369 -0.856813 0.512796 0.500376 0.516951 -0.838396 0.483417 -0.831643 0.461001 -0.831244 0.475422 0.491293 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 4.2516 9.3650 9.4052 9.3653 8.7602 0.4830 0.4538 0.5372 0.5293 0.5274 8.8746 0.5306 8.8568 0.4872 0.4996 0.4830 8.8384 0.5166 8.8316 0.5390 8.8312 0.5246 0.5087 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 0.7484 -0.3650 -0.4052 -0.3653 -0.7602 0.5170 0.5462 0.4628 0.4707 0.4726 -0.8746 0.4694 -0.8568 0.5128 0.5004 0.5170 -0.8384 0.4834 -0.8316 0.4610 -0.8312 0.4754 0.4913 3.5860 1.0501 1.0061 1.0509 1.8854 0.7555 0.7072 0.7691 0.7636 0.7616 1.6992 0.7652 1.7549 0.7600 0.7747 0.7561 1.7405 0.7680 1.7213 0.7708 1.7401 0.7640 0.7423 3.5860 1.0501 1.0061 1.0509 1.8854 0.7555 0.7072 0.7691 0.7636 0.7616 1.6992 0.7652 1.7549 0.7600 0.7747 0.7561 1.7405 0.7680 1.7213 0.7708 1.7401 0.7640 0.7423 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0018 0.8283 0.9685 0.7123 0.1284 0.4013 0.7322 0.6223 0.2948 0.7680 0.7609 0.7584 0.7609 0.5978 0.5201 0.5363 0.2372 0.1725 0.2172 0.7157 0.7694 0.7474 0 1 0 2 0 3 0 4 2 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 -0.007489068 -781.983729275232 2.96883 -2.13775 0.83108 4.71901 -4.35025 0.36876 -3.85599 3.58708 -0.26891 0.94815 2.41000 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:.0445,-.637,.4041;-.9834,-1.2569,-.2721;.1919,.6962,-.0328;-.1546,-.6861,1.768;1.3656,-1.3027,.0852;-1.2127,1.6075,.1855;1.9538,-1.0142,-.818;5.8014,-.1553,-1.9137;-2.2459,1.5587,3.5341;-4.5355,.4874,-1.0864;2.6654,-.7245,-1.8466;2.2243,-.1596,-2.4884;-2.1351,1.8349,.4529;-2.2495,1.5299,1.4432;3.575,-.3528,-1.6751;-2.7747,1.3052,-.1597;-2.341,.9695,2.7795;-1.6905,.2616,2.8783;5.0484,.2533,-1.479;5.3755,.6306,-.6588;-3.5736,.4683,-1.0785;-3.2929,-.4511,-1.1416;1.3742,-2.2572,.2275; 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 657.1194097979 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 1.843e-02 Time for diagonalization 0.008 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 0.022 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:.0445,-.637,.4041;-.9834,-1.2569,-.2721;.1919,.6962,-.0328;-.1546,-.6861,1.768;1.3656,-1.3027,.0852;-1.2127,1.6075,.1855;1.9538,-1.0142,-.818;5.8014,-.1553,-1.9137;-2.2459,1.5587,3.5341;-4.5355,.4874,-1.0864;2.6654,-.7245,-1.8466;2.2243,-.1596,-2.4884;-2.1351,1.8349,.4529;-2.2495,1.5299,1.4432;3.575,-.3528,-1.6751;-2.7747,1.3052,-.1597;-2.341,.9695,2.7795;-1.6905,.2616,2.8783;5.0484,.2533,-1.479;5.3755,.6306,-.6588;-3.5736,.4683,-1.0785;-3.2929,-.4511,-1.1416;1.3742,-2.2572,.2275; -782.04812232 657.11940980 -1439.16753212 -2379.88896708 940.72143496 -1559.37596149 777.32783917 2.00607245 45.999976163068 45.999976163068 91.999952326137 -49.268549830435 -4.186794372950 -53.455344203385 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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-17.8736 -17.4470 -16.7478 -16.6002 -16.5386 -16.4042 -16.1457 -15.8398 -15.7984 -15.5095 -15.1125 -14.8320 -14.7919 -14.7712 -14.6438 -14.3046 -0.8684 -0.5558 -0.1753 0.1222 0.7453 1.6362 1.8011 2.0825 2.1746 4.0355 4.2600 4.4154 4.8254 5.3117 5.6599 5.9512 7.1501 7.9127 9.4581 9.7550 11.3299 16.6732 17.7254 17.8848 18.6874 19.1203 19.3937 19.7156 20.2906 20.9616 21.1344 21.8421 21.9664 22.0566 22.5008 22.8769 23.0599 23.2140 23.5019 24.1304 25.4275 26.0732 26.5461 26.8126 27.2961 27.5622 27.9492 28.0262 28.4233 28.6075 28.9741 29.2652 29.4266 29.6215 30.0913 30.3047 30.5996 31.1921 31.5247 31.9952 32.2990 33.0212 33.3499 34.3385 34.5571 36.1319 36.9691 37.4252 38.0924 41.7714 41.9111 42.1657 42.4245 43.2054 43.5317 43.7618 43.8808 43.9158 43.9774 43.9977 44.2294 44.4552 44.5252 44.6127 44.7140 45.2859 45.3944 45.5697 45.8840 46.0870 46.2476 47.1469 48.2623 48.5049 48.7716 49.2223 49.4575 52.5935 56.3714 61.1696 61.5018 61.5697 61.6947 62.5776 64.1671 64.7997 66.3429 66.9263 68.2231 68.5177 68.6521 69.3072 72.5267 73.4876 74.8375 77.1685 78.2361 84.7131 85.2993 85.5324 267.0022 683.4958 683.6897 687.2817 689.0674 692.8847 693.5908 886.4365 887.3408 895.8737 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 0.748279 -0.365399 -0.404569 -0.364829 -0.760592 0.516591 0.546226 0.462611 0.470785 0.472636 -0.874865 0.469313 -0.856250 0.512714 0.500308 0.516746 -0.838462 0.483639 -0.831475 0.460929 -0.831111 0.475433 0.491341 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 4.2517 9.3654 9.4046 9.3648 8.7606 0.4834 0.4538 0.5374 0.5292 0.5274 8.8749 0.5307 8.8563 0.4873 0.4997 0.4833 8.8385 0.5164 8.8315 0.5391 8.8311 0.5246 0.5087 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 0.7483 -0.3654 -0.4046 -0.3648 -0.7606 0.5166 0.5462 0.4626 0.4708 0.4726 -0.8749 0.4693 -0.8563 0.5127 0.5003 0.5167 -0.8385 0.4836 -0.8315 0.4609 -0.8311 0.4754 0.4913 3.5863 1.0496 1.0068 1.0516 1.8849 0.7558 0.7073 0.7692 0.7635 0.7616 1.6988 0.7653 1.7555 0.7600 0.7748 0.7562 1.7405 0.7678 1.7215 0.7709 1.7404 0.7643 0.7423 3.5863 1.0496 1.0068 1.0516 1.8849 0.7558 0.7073 0.7692 0.7635 0.7616 1.6988 0.7653 1.7555 0.7600 0.7748 0.7562 1.7405 0.7678 1.7215 0.7709 1.7404 0.7643 0.7423 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0004 0.8304 0.9688 0.7112 0.1270 0.4020 0.7322 0.6239 0.2942 0.7682 0.7609 0.7585 0.7609 0.5980 0.5196 0.5357 0.2376 0.1724 0.2180 0.7153 0.7695 0.7468 0 1 0 2 0 3 0 4 2 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 -0.007499298 -781.983734997265 2.95402 -2.12398 0.83004 4.64186 -4.29764 0.34422 -3.89424 3.63132 -0.26291 0.93626 2.37977 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:.0455,-.6354,.4055;-.9827,-1.255,-.2712;.1933,.6977,-.0315;-.1539,-.6844,1.7696;1.3661,-1.3018,.0868;-1.2125,1.6109,.1887;1.9533,-1.0142,-.8171;5.7997,-.1582,-1.9158;-2.2524,1.5549,3.5352;-4.5299,.4818,-1.0841;2.6637,-.7256,-1.8474;2.2221,-.1604,-2.4887;-2.1354,1.8371,.4544;-2.2521,1.5304,1.444;3.5736,-.3539,-1.6771;-2.7729,1.3076,-.1609;-2.3448,.9676,2.7789;-1.6938,.2603,2.8775;5.0472,.252,-1.4819;5.3738,.6306,-.6622;-3.5683,.4687,-1.0806;-3.283,-.4489,-1.1435;1.3742,-2.2564,.229; 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 657.1599004777 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 1.843e-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 0.020 sec Total time needed 0.043 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:.0455,-.6354,.4055;-.9827,-1.255,-.2712;.1933,.6977,-.0315;-.1539,-.6844,1.7696;1.3661,-1.3018,.0868;-1.2125,1.6109,.1887;1.9533,-1.0142,-.8171;5.7997,-.1582,-1.9158;-2.2524,1.5549,3.5352;-4.5299,.4818,-1.0841;2.6637,-.7256,-1.8474;2.2221,-.1604,-2.4887;-2.1354,1.8371,.4544;-2.2521,1.5304,1.444;3.5736,-.3539,-1.6771;-2.7729,1.3076,-.1609;-2.3448,.9676,2.7789;-1.6938,.2603,2.8775;5.0472,.252,-1.4819;5.3738,.6306,-.6622;-3.5683,.4687,-1.0806;-3.283,-.4489,-1.1435;1.3742,-2.2564,.229; -782.04813256 657.15990048 -1439.20803303 -2379.96297487 940.75494184 -1559.37605433 777.32792177 2.00607235 45.999977195940 45.999977195940 91.999954391879 -49.268580156466 -4.186784636024 -53.455364792490 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 -685.6962 -685.1901 -685.0952 -535.9486 -535.2422 -535.0321 -535.0068 -534.8633 -534.5214 -196.0207 -39.4247 -38.2041 -37.9091 -36.4263 -35.5673 -35.0302 -34.8483 -34.7666 -34.3482 -21.9187 -21.8199 -21.6890 -21.2882 -20.8662 -20.8538 -20.7740 -20.3619 -19.7371 -18.9197 -18.8529 -17.8760 -17.4476 -16.7504 -16.6021 -16.5415 -16.4049 -16.1484 -15.8411 -15.7994 -15.5110 -15.1144 -14.8347 -14.7952 -14.7727 -14.6453 -14.3040 -0.8691 -0.5554 -0.1747 0.1207 0.7444 1.6303 1.8044 2.0841 2.1721 4.0356 4.2590 4.4146 4.8212 5.3103 5.6564 5.9472 7.1462 7.9139 9.4529 9.7513 11.3235 16.6692 17.7261 17.8824 18.6884 19.1231 19.3953 19.7158 20.2937 20.9621 21.1352 21.8559 21.9634 22.0546 22.5008 22.8781 23.0574 23.2105 23.5026 24.1287 25.4261 26.0705 26.5484 26.8115 27.2909 27.5602 27.9475 28.0249 28.4227 28.6062 28.9721 29.2611 29.4255 29.6186 30.0885 30.3036 30.5969 31.1892 31.5235 31.9960 32.2958 33.0277 33.3584 34.3305 34.5613 36.1282 36.9662 37.4201 38.0895 41.7697 41.9099 42.1612 42.4185 43.2033 43.5302 43.7555 43.8793 43.9119 43.9725 43.9924 44.2256 44.4528 44.5216 44.6107 44.7159 45.2788 45.3932 45.5639 45.8835 46.0835 46.2417 47.1420 48.2582 48.5042 48.7670 49.2221 49.4572 52.5911 56.3753 61.1793 61.5045 61.5694 61.6917 62.5729 64.1566 64.8004 66.3389 66.8985 68.2373 68.5220 68.6540 69.3030 72.5244 73.4684 74.8351 77.1645 78.2298 84.7089 85.2957 85.5228 266.9967 683.4988 683.6906 687.2825 689.0670 692.8765 693.5879 886.4347 887.3315 895.8689 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 0.748425 -0.365693 -0.404463 -0.365015 -0.760361 0.516507 0.546186 0.462629 0.470863 0.472539 -0.874858 0.469278 -0.856193 0.512766 0.500241 0.516708 -0.838549 0.483684 -0.831481 0.460940 -0.830936 0.475388 0.491395 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 4.2516 9.3657 9.4045 9.3650 8.7604 0.4835 0.4538 0.5374 0.5291 0.5275 8.8749 0.5307 8.8562 0.4872 0.4998 0.4833 8.8385 0.5163 8.8315 0.5391 8.8309 0.5246 0.5086 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 0.7484 -0.3657 -0.4045 -0.3650 -0.7604 0.5165 0.5462 0.4626 0.4709 0.4725 -0.8749 0.4693 -0.8562 0.5128 0.5002 0.5167 -0.8385 0.4837 -0.8315 0.4609 -0.8309 0.4754 0.4914 3.5861 1.0492 1.0070 1.0514 1.8853 0.7558 0.7074 0.7692 0.7635 0.7617 1.6989 0.7654 1.7555 0.7599 0.7749 0.7563 1.7405 0.7678 1.7215 0.7709 1.7408 0.7645 0.7423 3.5861 1.0492 1.0070 1.0514 1.8853 0.7558 0.7074 0.7692 0.7635 0.7617 1.6989 0.7654 1.7555 0.7599 0.7749 0.7563 1.7405 0.7678 1.7215 0.7709 1.7408 0.7645 0.7423 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9997 0.8310 0.9685 0.7114 0.1267 0.4022 0.7322 0.6243 0.2942 0.7681 0.7608 0.7586 0.7609 0.5980 0.5195 0.5355 0.2377 0.1724 0.2182 0.7153 0.7695 0.7467 0 1 0 2 0 3 0 4 2 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 -0.007501227 -781.983741742989 2.94626 -2.11764 0.82863 4.62548 -4.28657 0.33890 -3.90254 3.64376 -0.25878 0.93190 2.36871 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:.049,-.6314,.4098;-.9799,-1.2497,-.2691;.197,.702,-.0252;-.153,-.6817,1.7745;1.3677,-1.2985,.0913;-1.2126,1.6219,.1976;1.9504,-1.0151,-.8165;5.7954,-.1663,-1.9243;-2.2744,1.5432,3.5404;-4.5106,.4655,-1.081;2.6593,-.7297,-1.8506;2.217,-.1625,-2.4897;-2.1369,1.8449,.4595;-2.2572,1.5371,1.4487;3.5696,-.3578,-1.683;-2.7684,1.312,-.1601;-2.3597,.9638,2.7771;-1.7087,.2563,2.8742;5.0442,.2471,-1.492;5.3681,.6309,-.674;-3.5499,.4696,-1.087;-3.2519,-.4433,-1.1472;1.3761,-2.253,.2342; 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 657.2114960461 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 1.844e-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 0.032 sec Total time needed 0.038 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:.049,-.6314,.4098;-.9799,-1.2497,-.2691;.197,.702,-.0252;-.153,-.6817,1.7745;1.3677,-1.2985,.0913;-1.2126,1.6219,.1976;1.9504,-1.0151,-.8165;5.7954,-.1663,-1.9243;-2.2744,1.5432,3.5404;-4.5106,.4655,-1.081;2.6593,-.7297,-1.8506;2.217,-.1625,-2.4897;-2.1369,1.8449,.4595;-2.2572,1.5371,1.4487;3.5696,-.3578,-1.683;-2.7684,1.312,-.1601;-2.3597,.9638,2.7771;-1.7087,.2563,2.8742;5.0442,.2471,-1.492;5.3681,.6309,-.674;-3.5499,.4696,-1.087;-3.2519,-.4433,-1.1472;1.3761,-2.253,.2342; -782.04812786 657.21149605 -1439.25962391 -2380.05015323 940.79052932 -1559.37704888 777.32892102 2.00607106 45.999978647882 45.999978647882 91.999957295765 -49.268654358452 -4.186741219402 -53.455395577855 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 -685.6886 -685.1854 -685.1047 -535.9520 -535.2642 -535.0435 -535.0195 -534.8603 -534.5221 -196.0269 -39.4193 -38.1971 -37.9073 -36.4339 -35.5795 -35.0498 -34.8641 -34.7737 -34.3499 -21.9182 -21.8278 -21.6917 -21.3004 -20.8642 -20.8564 -20.7838 -20.3795 -19.7405 -18.9212 -18.8479 -17.8829 -17.4506 -16.7566 -16.6071 -16.5498 -16.4048 -16.1549 -15.8414 -15.7987 -15.5157 -15.1159 -14.8450 -14.8076 -14.7804 -14.6512 -14.3057 -0.8733 -0.5556 -0.1754 0.1147 0.7404 1.6129 1.8101 2.0886 2.1591 4.0382 4.2507 4.4107 4.8102 5.3106 5.6439 5.9336 7.1331 7.9259 9.4329 9.7405 11.3051 16.6572 17.7224 17.8663 18.6953 19.1304 19.4041 19.7187 20.3022 20.9577 21.1393 21.8933 21.9560 22.0490 22.4977 22.8824 23.0488 23.2035 23.5077 24.1206 25.4172 26.0636 26.5427 26.8065 27.2697 27.5551 27.9472 28.0155 28.4169 28.5988 28.9709 29.2448 29.4245 29.6081 30.0765 30.3031 30.5901 31.1759 31.5192 32.0022 32.2876 33.0416 33.3932 34.3075 34.5751 36.1149 36.9591 37.4069 38.0781 41.7681 41.9140 42.1512 42.4055 43.1993 43.5234 43.7329 43.8715 43.8957 43.9558 43.9720 44.2161 44.4399 44.5031 44.5980 44.7234 45.2617 45.3904 45.5395 45.8812 46.0690 46.2233 47.1201 48.2489 48.4934 48.7602 49.2162 49.4567 52.5855 56.4137 61.1974 61.5127 61.5713 61.6729 62.5502 64.1133 64.7998 66.3265 66.8053 68.2647 68.5340 68.6524 69.2999 72.5204 73.4012 74.8213 77.1613 78.2041 84.6891 85.2793 85.4993 266.9824 683.5002 683.6889 687.2847 689.0640 692.8559 693.5766 886.4304 887.3085 895.8496 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 0.748708 -0.366793 -0.404152 -0.365749 -0.759392 0.516128 0.546037 0.462876 0.471102 0.472366 -0.874588 0.469076 -0.855605 0.512737 0.500021 0.516437 -0.838650 0.483715 -0.831763 0.461080 -0.830601 0.475371 0.491637 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 4.2513 9.3668 9.4042 9.3657 8.7594 0.4839 0.4540 0.5371 0.5289 0.5276 8.8746 0.5309 8.8556 0.4873 0.5000 0.4836 8.8386 0.5163 8.8318 0.5389 8.8306 0.5246 0.5084 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 0.7487 -0.3668 -0.4042 -0.3657 -0.7594 0.5161 0.5460 0.4629 0.4711 0.4724 -0.8746 0.4691 -0.8556 0.5127 0.5000 0.5164 -0.8386 0.4837 -0.8318 0.4611 -0.8306 0.4754 0.4916 3.5859 1.0478 1.0073 1.0504 1.8868 0.7561 0.7076 0.7691 0.7633 0.7618 1.6993 0.7655 1.7561 0.7599 0.7750 0.7564 1.7404 0.7677 1.7212 0.7708 1.7416 0.7648 0.7420 3.5859 1.0478 1.0073 1.0504 1.8868 0.7561 0.7076 0.7691 0.7633 0.7618 1.6993 0.7655 1.7561 0.7599 0.7750 0.7564 1.7404 0.7677 1.7212 0.7708 1.7416 0.7648 0.7420 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9973 0.8327 0.9677 0.7128 0.1254 0.4025 0.7320 0.6259 0.2941 0.7679 0.7606 0.7588 0.7611 0.5982 0.5193 0.5349 0.2378 0.1726 0.2190 0.7153 0.7693 0.7461 0 1 0 2 0 3 0 4 2 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 -0.007505655 -781.983751521209 2.92451 -2.09728 0.82724 4.58370 -4.25895 0.32475 -3.92870 3.68372 -0.24498 0.92185 2.34314 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:.0504,-.6264,.4144;-.9787,-1.2435,-.2663;.2001,.7069,-.0189;-.1537,-.6783,1.7787;1.3683,-1.2947,.0963;-1.2113,1.6333,.207;1.9488,-1.0136,-.8133;5.7913,-.1736,-1.9319;-2.2935,1.5322,3.5434;-4.496,.4472,-1.0744;2.654,-.7333,-1.8523;2.2108,-.1654,-2.4903;-2.1376,1.8521,.4641;-2.2652,1.537,1.4505;3.5658,-.3631,-1.6888;-2.7626,1.3205,-.1641;-2.3708,.9577,2.7754;-1.718,.2517,2.8727;5.0404,.2426,-1.5016;5.3641,.6308,-.6855;-3.5344,.4713,-1.0918;-3.2181,-.4367,-1.1559;1.3765,-2.2491,.24; 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 657.3681303721 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 1.844e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.068 sec Total time needed 0.147 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:.0504,-.6264,.4144;-.9787,-1.2435,-.2663;.2001,.7069,-.0189;-.1537,-.6783,1.7787;1.3683,-1.2947,.0963;-1.2113,1.6333,.207;1.9488,-1.0136,-.8133;5.7913,-.1736,-1.9319;-2.2935,1.5322,3.5434;-4.496,.4472,-1.0744;2.654,-.7333,-1.8523;2.2108,-.1654,-2.4903;-2.1376,1.8521,.4641;-2.2652,1.537,1.4505;3.5658,-.3631,-1.6888;-2.7626,1.3205,-.1641;-2.3708,.9577,2.7754;-1.718,.2517,2.8727;5.0404,.2426,-1.5016;5.3641,.6308,-.6855;-3.5344,.4713,-1.0918;-3.2181,-.4367,-1.1559;1.3765,-2.2491,.24; -782.04818830 657.36813037 -1439.41631867 -2380.35316421 940.93684554 -1559.36990271 777.32171441 2.00608046 45.999982288749 45.999982288749 91.999964577497 -49.267660835009 -4.186657474650 -53.454318309659 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 -685.6913 -685.1934 -685.1140 -535.9605 -535.2695 -535.0473 -535.0254 -534.8640 -534.5214 -196.0329 -39.4238 -38.2014 -37.9139 -36.4374 -35.5844 -35.0433 -34.8604 -34.7764 -34.3503 -21.9185 -21.8271 -21.6936 -21.3085 -20.8562 -20.8474 -20.7876 -20.3822 -19.7469 -18.9286 -18.8523 -17.8847 -17.4552 -16.7611 -16.6119 -16.5521 -16.4100 -16.1607 -15.8462 -15.8031 -15.5209 -15.1227 -14.8506 -14.8108 -14.7778 -14.6545 -14.3066 -0.8825 -0.5586 -0.1808 0.1103 0.7370 1.5963 1.8002 2.0870 2.1538 4.0382 4.2513 4.4113 4.8019 5.3022 5.6339 5.9241 7.1267 7.9251 9.4227 9.7369 11.2966 16.6496 17.7209 17.8601 18.6942 19.1333 19.4072 19.7187 20.3138 20.9641 21.1380 21.8783 21.9480 22.0385 22.4967 22.8826 23.0427 23.1887 23.5060 24.1155 25.4120 26.0565 26.5514 26.7980 27.2566 27.5459 27.9403 28.0086 28.4155 28.5931 28.9647 29.2392 29.4235 29.5963 30.0674 30.2966 30.5809 31.1689 31.5139 32.0056 32.2823 33.0555 33.4345 34.2872 34.6025 36.1121 36.9492 37.4086 38.0649 41.7617 41.9152 42.1486 42.4005 43.1966 43.5179 43.7307 43.8683 43.8940 43.9527 43.9728 44.2135 44.4336 44.4948 44.5892 44.7240 45.2562 45.3866 45.5261 45.8822 46.0657 46.2111 47.1129 48.2412 48.4924 48.7478 49.2132 49.4586 52.5808 56.4191 61.1549 61.5111 61.5750 61.6642 62.5495 64.0943 64.7945 66.3163 66.7271 68.2192 68.5299 68.6298 69.2852 72.5251 73.3507 74.8186 77.1542 78.1948 84.6896 85.2652 85.4960 266.9784 683.5003 683.6857 687.2805 689.0636 692.8340 693.5712 886.4252 887.2989 895.8444 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 0.748761 -0.367381 -0.403769 -0.365834 -0.759000 0.515850 0.545935 0.462897 0.471282 0.472303 -0.874667 0.469026 -0.855411 0.512924 0.499948 0.516377 -0.838916 0.483829 -0.831727 0.461087 -0.830630 0.475448 0.491668 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 4.2512 9.3674 9.4038 9.3658 8.7590 0.4841 0.4541 0.5371 0.5287 0.5277 8.8747 0.5310 8.8554 0.4871 0.5001 0.4836 8.8389 0.5162 8.8317 0.5389 8.8306 0.5246 0.5083 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 0.7488 -0.3674 -0.4038 -0.3658 -0.7590 0.5159 0.5459 0.4629 0.4713 0.4723 -0.8747 0.4690 -0.8554 0.5129 0.4999 0.5164 -0.8389 0.4838 -0.8317 0.4611 -0.8306 0.4754 0.4917 3.5859 1.0472 1.0078 1.0503 1.8873 0.7563 0.7077 0.7691 0.7632 0.7619 1.6993 0.7655 1.7564 0.7596 0.7751 0.7564 1.7401 0.7676 1.7212 0.7708 1.7418 0.7652 0.7420 3.5859 1.0472 1.0078 1.0503 1.8873 0.7563 0.7077 0.7691 0.7632 0.7619 1.6993 0.7655 1.7564 0.7596 0.7751 0.7564 1.7401 0.7676 1.7212 0.7708 1.7418 0.7652 0.7420 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9954 0.8344 0.9675 0.7131 0.1243 0.4028 0.7319 0.6271 0.2940 0.7678 0.7604 0.7589 0.7612 0.5982 0.5190 0.5344 0.2378 0.1727 0.2197 0.7152 0.7693 0.7452 0 1 0 2 0 3 0 4 2 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 -0.007512061 -781.983750603793 2.91939 -2.08677 0.83261 4.53563 -4.22546 0.31017 -3.96170 3.72136 -0.24035 0.92044 2.33958 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:.0491,-.6263,.4143;-.9795,-1.2429,-.2672;.1993,.7074,-.0173;-.1558,-.68,1.7781;1.3678,-1.2939,.0962;-1.2111,1.6337,.2067;1.9489,-1.0129,-.8132;5.7922,-.1729,-1.933;-2.2937,1.5322,3.5433;-4.4949,.4492,-1.0786;2.6541,-.7332,-1.8515;2.2113,-.166,-2.4903;-2.1376,1.8519,.464;-2.2637,1.5374,1.4506;3.5663,-.3635,-1.6883;-2.7627,1.3185,-.1623;-2.3706,.9577,2.7755;-1.7182,.2515,2.8734;5.0406,.2422,-1.5025;5.3654,.6309,-.6868;-3.5338,.4704,-1.0914;-3.2193,-.4379,-1.1535;1.3767,-2.2482,.241; 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 657.4269573233 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 1.843e-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 0.120 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:.0491,-.6263,.4143;-.9795,-1.2429,-.2672;.1993,.7074,-.0173;-.1558,-.68,1.7781;1.3678,-1.2939,.0962;-1.2111,1.6337,.2067;1.9489,-1.0129,-.8132;5.7922,-.1729,-1.933;-2.2937,1.5322,3.5433;-4.4949,.4492,-1.0786;2.6541,-.7332,-1.8515;2.2113,-.166,-2.4903;-2.1376,1.8519,.464;-2.2637,1.5374,1.4506;3.5663,-.3635,-1.6883;-2.7627,1.3185,-.1623;-2.3706,.9577,2.7755;-1.7182,.2515,2.8734;5.0406,.2422,-1.5025;5.3654,.6309,-.6868;-3.5338,.4704,-1.0914;-3.2193,-.4379,-1.1535;1.3767,-2.2482,.241; -782.04820262 657.42695732 -1439.47515994 -2380.46975261 940.99459267 -1559.37332379 777.32512117 2.00607607 45.999981024186 45.999981024186 91.999962048373 -49.268112906354 -4.186716535292 -53.454829441646 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 -685.6917 -685.1936 -685.1138 -535.9591 -535.2654 -535.0407 -535.0224 -534.8649 -534.5245 -196.0313 -39.4256 -38.2038 -37.9149 -36.4388 -35.5818 -35.0448 -34.8618 -34.7755 -34.3508 -21.9190 -21.8269 -21.6930 -21.3066 -20.8592 -20.8531 -20.7879 -20.3776 -19.7474 -18.9290 -18.8542 -17.8844 -17.4564 -16.7597 -16.6111 -16.5516 -16.4117 -16.1604 -15.8463 -15.8035 -15.5209 -15.1226 -14.8494 -14.8093 -14.7779 -14.6539 -14.3081 -0.8779 -0.5588 -0.1758 0.1110 0.7372 1.6005 1.8081 2.0836 2.1568 4.0410 4.2546 4.4139 4.8056 5.2986 5.6348 5.9276 7.1315 7.9220 9.4253 9.7418 11.3020 16.6518 17.7173 17.8556 18.6942 19.1306 19.4055 19.7175 20.3186 20.9659 21.1367 21.8838 21.9521 22.0433 22.4975 22.8835 23.0453 23.1924 23.5055 24.1181 25.4116 26.0578 26.5534 26.7953 27.2583 27.5442 27.9405 28.0106 28.4180 28.5939 28.9694 29.2435 29.4251 29.5938 30.0679 30.2983 30.5826 31.1710 31.5126 32.0079 32.2858 33.0587 33.4375 34.2934 34.6072 36.1156 36.9502 37.4208 38.0609 41.7634 41.9190 42.1540 42.4067 43.2021 43.5171 43.7297 43.8688 43.8950 43.9541 43.9723 44.2135 44.4348 44.4950 44.5882 44.7208 45.2640 45.3869 45.5295 45.8834 46.0679 46.2152 47.1190 48.2440 48.4932 48.7554 49.2142 49.4584 52.5825 56.4129 61.1762 61.5059 61.5781 61.6736 62.5592 64.1009 64.7927 66.3186 66.7330 68.2424 68.5215 68.6442 69.2841 72.5314 73.3604 74.8271 77.1588 78.2028 84.6962 85.2658 85.5094 266.9850 683.5029 683.6870 687.2896 689.0639 692.8416 693.5745 886.4266 887.3092 895.8504 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 0.748596 -0.367231 -0.403737 -0.365541 -0.759300 0.515855 0.545976 0.462886 0.471224 0.472300 -0.874684 0.469066 -0.855266 0.512832 0.500039 0.516359 -0.838889 0.483789 -0.831709 0.461065 -0.830671 0.475454 0.491586 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 4.2514 9.3672 9.4037 9.3655 8.7593 0.4841 0.4540 0.5371 0.5288 0.5277 8.8747 0.5309 8.8553 0.4872 0.5000 0.4836 8.8389 0.5162 8.8317 0.5389 8.8307 0.5245 0.5084 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 0.7486 -0.3672 -0.4037 -0.3655 -0.7593 0.5159 0.5460 0.4629 0.4712 0.4723 -0.8747 0.4691 -0.8553 0.5128 0.5000 0.5164 -0.8389 0.4838 -0.8317 0.4611 -0.8307 0.4755 0.4916 3.5860 1.0474 1.0078 1.0506 1.8869 0.7563 0.7077 0.7691 0.7632 0.7619 1.6992 0.7655 1.7566 0.7597 0.7750 0.7565 1.7401 0.7677 1.7213 0.7708 1.7417 0.7652 0.7421 3.5860 1.0474 1.0078 1.0506 1.8869 0.7563 0.7077 0.7691 0.7632 0.7619 1.6992 0.7655 1.7566 0.7597 0.7750 0.7565 1.7401 0.7677 1.7213 0.7708 1.7417 0.7652 0.7421 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9956 0.8343 0.9679 0.7127 0.1244 0.4026 0.7320 0.6270 0.2941 0.7679 0.7605 0.7589 0.7612 0.5981 0.5193 0.5344 0.2377 0.1727 0.2197 0.7153 0.7693 0.7451 0 1 0 2 0 3 0 4 2 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 -0.007512929 -781.983754000673 2.93159 -2.09409 0.83750 4.53781 -4.22477 0.31303 -3.96264 3.71971 -0.24293 0.92650 2.35498 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:.0491,-.6263,.4143;-.9795,-1.2429,-.2672;.1993,.7074,-.0173;-.1558,-.68,1.7781;1.3678,-1.2939,.0962;-1.2111,1.6337,.2067;1.9489,-1.0129,-.8132;5.7922,-.1729,-1.933;-2.2937,1.5322,3.5433;-4.4949,.4492,-1.0786;2.6541,-.7332,-1.8515;2.2113,-.166,-2.4903;-2.1376,1.8519,.464;-2.2637,1.5374,1.4506;3.5663,-.3635,-1.6883;-2.7627,1.3185,-.1623;-2.3706,.9577,2.7755;-1.7182,.2515,2.8734;5.0406,.2422,-1.5025;5.3654,.6309,-.6868;-3.5338,.4704,-1.0914;-3.2193,-.4379,-1.1535;1.3767,-2.2482,.241; 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 657.4269573233 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 1.843e-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 0.028 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:.0491,-.6263,.4143;-.9795,-1.2429,-.2672;.1993,.7074,-.0173;-.1558,-.68,1.7781;1.3678,-1.2939,.0962;-1.2111,1.6337,.2067;1.9489,-1.0129,-.8132;5.7922,-.1729,-1.933;-2.2937,1.5322,3.5433;-4.4949,.4492,-1.0786;2.6541,-.7332,-1.8515;2.2113,-.166,-2.4903;-2.1376,1.8519,.464;-2.2637,1.5374,1.4506;3.5663,-.3635,-1.6883;-2.7627,1.3185,-.1623;-2.3706,.9577,2.7755;-1.7182,.2515,2.8734;5.0406,.2422,-1.5025;5.3654,.6309,-.6868;-3.5338,.4704,-1.0914;-3.2193,-.4379,-1.1535;1.3767,-2.2482,.241; -782.04821122 657.42695732 -1439.47516854 -2380.47015087 940.99498232 -1559.37388346 777.32567224 2.00607537 45.999981024294 45.999981024294 91.999962048588 -49.268128434090 -4.186717059811 -53.454845493901 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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