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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3132,.3786,.1679;.3206,1.0158,.9269;1.9539,1.3226,-.6158;2.1564,-.3476,.9603;.648,-.6171,-.7878;.4529,-1.5587,-.3678;-.1463,-.2557,-1.2659;.6545,2.6609,-1.4281;-1.5687,.5137,1.213;-2.2894,-1.5281,1.3349;-1.447,.6147,-1.824;-1.103,1.5428,-1.7786;.2212,-2.8063,.2881;-.6333,-2.7667,.802;-1.7358,.4666,-2.7275;.9321,-2.9263,.9253;-2.417,.1278,.9621;-2.4489,.2467,.0042;-.2545,2.978,-1.5294;-.4831,3.3106,-.6566;-2.064,-2.4725,1.506;-2.172,-2.6122,2.448; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 685.3342074158 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.025e-02 Time for diagonalization 0.009 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 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3132,.3786,.1679;.3206,1.0158,.9269;1.9539,1.3226,-.6158;2.1564,-.3476,.9603;.648,-.6171,-.7878;.4529,-1.5587,-.3678;-.1463,-.2557,-1.2659;.6545,2.6609,-1.4281;-1.5687,.5137,1.213;-2.2894,-1.5281,1.3349;-1.447,.6147,-1.824;-1.103,1.5428,-1.7786;.2212,-2.8063,.2881;-.6333,-2.7667,.802;-1.7358,.4666,-2.7275;.9321,-2.9263,.9253;-2.417,.1278,.9621;-2.4489,.2467,.0042;-.2545,2.978,-1.5294;-.4831,3.3106,-.6566;-2.064,-2.4725,1.506;-2.172,-2.6122,2.448; -781.69269912 685.33420742 -1467.02690654 -2449.19928444 982.17237791 -1558.69005980 776.99736067 2.00604293 45.999934778379 45.999934778379 91.999869556759 -49.229787388152 -4.186900915313 -53.416688303465 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8220 -681.6724 -681.4582 -531.5389 -531.3812 -531.1963 -530.9569 -530.6090 -530.5204 -192.3360 -35.7326 -34.4348 -34.3986 -31.8814 -31.4214 -31.0061 -30.9233 -30.6485 -30.2515 -17.9934 -17.7502 -17.2581 -16.9945 -16.8754 -16.5298 -16.4851 -15.9229 -15.3443 -15.0800 -14.1523 -13.5765 -13.3974 -12.9103 -12.7516 -12.6403 -12.4594 -12.2990 -11.9689 -11.8310 -11.5257 -11.4587 -11.2054 -10.9095 -10.7231 -10.4798 -10.2628 2.2482 3.1364 3.6492 4.0736 4.7311 5.4877 6.3304 6.4499 7.3346 7.7381 8.2025 8.2607 8.6151 9.0619 9.4925 10.5016 11.1359 12.9015 14.1989 15.0079 20.9605 22.3832 22.6160 22.7627 23.2508 23.6562 23.8927 24.3597 24.7358 25.1798 25.6802 26.2245 26.4962 26.9525 27.1711 27.6082 28.1970 28.7628 29.4185 30.0981 30.1527 30.5791 30.8009 31.1503 31.6128 32.0408 32.3178 32.5366 33.0054 33.0975 33.3545 33.8623 33.9356 34.4682 35.0308 35.1304 35.3473 35.7184 35.9416 36.7598 37.2380 37.5874 37.6325 39.8827 40.3250 41.0318 41.6729 45.1327 45.5056 45.8682 46.8518 46.9571 47.2770 47.4307 47.7663 47.8274 47.9075 47.9317 48.1972 48.2865 48.4080 48.4931 48.5331 48.8239 49.0029 49.0991 49.2659 49.6233 50.4201 51.5636 52.3495 52.5559 52.8262 53.4816 53.8905 54.9741 57.2461 59.1546 65.1823 65.9978 66.9303 67.5457 68.1779 68.7358 68.9042 69.4350 69.8831 72.2668 73.2734 73.9409 74.0418 74.6146 76.1058 79.3751 82.0761 88.3319 89.0652 89.8380 270.1895 687.2842 688.4702 691.9165 693.6951 695.0112 697.7806 890.4683 891.7940 899.8689 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.735939 -0.404158 -0.377378 -0.356778 -0.808518 0.521978 0.496445 0.467149 0.451181 0.462992 -0.880986 0.470358 -0.871387 0.475444 0.442753 0.444922 -0.868731 0.443889 -0.838405 0.441505 -0.874729 0.426515 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2641 9.4042 9.3774 9.3568 8.8085 0.4780 0.5036 0.5329 0.5488 0.5370 8.8810 0.5296 8.8714 0.5246 0.5572 0.5551 8.8687 0.5561 8.8384 0.5585 8.8747 0.5735 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 0.7359 -0.4042 -0.3774 -0.3568 -0.8085 0.5220 0.4964 0.4671 0.4512 0.4630 -0.8810 0.4704 -0.8714 0.4754 0.4428 0.4449 -0.8687 0.4439 -0.8384 0.4415 -0.8747 0.4265 3.6103 1.0067 1.0377 1.0565 1.8264 0.7460 0.7782 0.7885 0.8050 0.8099 1.6911 0.8024 1.6936 0.8000 0.7872 0.7875 1.6802 0.8091 1.7202 0.7887 1.6621 0.7995 3.6103 1.0067 1.0377 1.0565 1.8264 0.7460 0.7782 0.7885 0.8050 0.8099 1.6911 0.8024 1.6936 0.8000 0.7872 0.7875 1.6802 0.8091 1.7202 0.7887 1.6621 0.7995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8904 0.9365 1.0141 0.6884 0.4879 0.5957 0.2530 0.1745 0.7210 0.7325 0.1621 0.6472 0.6292 0.7840 0.1703 0.6113 0.7786 0.1851 0.7440 0.7853 0.7984 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008614871 -781.622064644817 -15.18765 13.99850 -1.18914 -5.07546 4.98280 -0.09266 -2.83215 2.66972 -0.16243 1.20376 3.05971 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3156,.379,.1696;.3215,1.0229,.9225;1.9663,1.3191,-.6126;2.1515,-.3501,.9677;.6472,-.6139,-.7863;.4514,-1.5561,-.3682;-.1465,-.2508,-1.2653;.6555,2.6569,-1.4224;-1.5703,.5118,1.2079;-2.2887,-1.5295,1.3355;-1.4475,.6152,-1.8248;-1.1009,1.5426,-1.7822;.2213,-2.8067,.2843;-.6327,-2.7677,.7989;-1.7389,.4656,-2.7268;.9325,-2.9258,.9201;-2.4213,.1258,.9677;-2.4637,.2463,.0108;-.2514,2.9741,-1.5324;-.4833,3.3143,-.6638;-2.0604,-2.4733,1.5074;-2.1674,-2.6122,2.4494; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 685.0688197606 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.027e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3156,.379,.1696;.3215,1.0229,.9225;1.9663,1.3191,-.6126;2.1515,-.3501,.9677;.6472,-.6139,-.7863;.4514,-1.5561,-.3682;-.1465,-.2508,-1.2653;.6555,2.6569,-1.4224;-1.5703,.5118,1.2079;-2.2887,-1.5295,1.3355;-1.4475,.6152,-1.8248;-1.1009,1.5426,-1.7822;.2213,-2.8067,.2843;-.6327,-2.7677,.7989;-1.7389,.4656,-2.7268;.9325,-2.9258,.9201;-2.4213,.1258,.9677;-2.4637,.2463,.0108;-.2514,2.9741,-1.5324;-.4833,3.3143,-.6638;-2.0604,-2.4733,1.5074;-2.1674,-2.6122,2.4494; -781.69256542 685.06881976 -1466.76138518 -2448.66788969 981.90650451 -1558.69014582 776.99758040 2.00604247 45.999935511972 45.999935511972 91.999871023945 -49.229946394379 -4.186814348019 -53.416760742398 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8151 -681.6612 -681.4608 -531.5408 -531.3721 -531.2057 -530.9516 -530.6247 -530.5196 -192.3394 -35.7194 -34.4209 -34.3935 -31.8804 -31.4282 -31.0135 -30.9297 -30.6603 -30.2561 -17.9940 -17.7474 -17.2573 -16.9983 -16.8834 -16.5286 -16.4867 -15.9210 -15.3354 -15.0717 -14.1502 -13.5766 -13.4013 -12.9050 -12.7523 -12.6429 -12.4612 -12.2949 -11.9639 -11.8358 -11.5219 -11.4541 -11.2016 -10.9188 -10.7234 -10.4868 -10.2670 2.2479 3.1412 3.6495 4.0793 4.7201 5.4833 6.3126 6.4390 7.3308 7.7444 8.2059 8.2608 8.6201 9.0640 9.5000 10.5116 11.1426 12.8968 14.2018 14.9956 20.9604 22.3772 22.6122 22.7562 23.2416 23.6546 23.9053 24.3564 24.7320 25.1859 25.6849 26.2340 26.4921 26.9448 27.1280 27.5996 28.1888 28.7735 29.4255 30.1017 30.1599 30.5835 30.8020 31.1679 31.6052 32.0299 32.3212 32.5366 33.0081 33.1045 33.3560 33.8553 33.9345 34.4648 35.0017 35.1330 35.3420 35.7309 35.9419 36.7591 37.2363 37.5755 37.6341 39.8707 40.3097 41.0095 41.6862 45.1407 45.4865 45.8448 46.8476 46.9605 47.2843 47.4337 47.7650 47.8195 47.9023 47.9217 48.1921 48.2854 48.4035 48.4927 48.5377 48.8131 48.9739 49.0935 49.2660 49.6291 50.3969 51.5573 52.3242 52.5507 52.8077 53.4633 53.8877 54.9661 57.2510 59.1565 65.1971 65.9897 66.9032 67.5203 68.1934 68.7691 68.8967 69.4395 69.8831 72.2760 73.2419 73.9670 74.0728 74.6299 76.1336 79.3632 82.0748 88.3242 89.0474 89.8011 270.1560 687.3007 688.4580 691.9179 693.6982 695.0196 697.7867 890.4424 891.7889 899.8595 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.737581 -0.404916 -0.378056 -0.357115 -0.808766 0.521842 0.496541 0.467336 0.451306 0.463003 -0.881100 0.470435 -0.871465 0.475561 0.442508 0.444981 -0.867946 0.443577 -0.838545 0.441569 -0.874980 0.426650 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2624 9.4049 9.3781 9.3571 8.8088 0.4782 0.5035 0.5327 0.5487 0.5370 8.8811 0.5296 8.8715 0.5244 0.5575 0.5550 8.8679 0.5564 8.8385 0.5584 8.8750 0.5733 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 0.7376 -0.4049 -0.3781 -0.3571 -0.8088 0.5218 0.4965 0.4673 0.4513 0.4630 -0.8811 0.4704 -0.8715 0.4756 0.4425 0.4450 -0.8679 0.4436 -0.8385 0.4416 -0.8750 0.4267 3.6083 1.0057 1.0369 1.0563 1.8260 0.7462 0.7783 0.7883 0.8049 0.8098 1.6906 0.8022 1.6937 0.7998 0.7874 0.7875 1.6810 0.8089 1.7200 0.7886 1.6618 0.7994 3.6083 1.0057 1.0369 1.0563 1.8260 0.7462 0.7783 0.7883 0.8049 0.8098 1.6906 0.8022 1.6937 0.7998 0.7874 0.7875 1.6810 0.8089 1.7200 0.7886 1.6618 0.7994 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8892 0.9359 1.0138 0.6889 0.4879 0.5948 0.2533 0.1754 0.7209 0.7324 0.1621 0.6472 0.6291 0.7842 0.1702 0.6114 0.7785 0.1849 0.7454 0.7853 0.7983 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008608386 -781.622097820662 -15.21732 14.01125 -1.20606 -5.07385 4.98902 -0.08483 -2.85397 2.68392 -0.17004 1.22094 3.10339 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3198,.3805,.1756;.3269,1.045,.9169;1.9938,1.3069,-.6073;2.1409,-.3567,.9836;.6418,-.6036,-.7802;.4535,-1.5509,-.3715;-.1551,-.2396,-1.2556;.6636,2.647,-1.4107;-1.5784,.5091,1.196;-2.2852,-1.5318,1.344;-1.4498,.6164,-1.8263;-1.1014,1.5435,-1.7842;.2206,-2.8067,.2733;-.6299,-2.7661,.7935;-1.7384,.464,-2.7284;.9353,-2.9261,.9036;-2.4349,.1203,.9796;-2.5025,.244,.025;-.24,2.9629,-1.5431;-.4829,3.3251,-.6864;-2.0535,-2.4763,1.5089;-2.1546,-2.6195,2.4507; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 684.3558913206 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.032e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3198,.3805,.1756;.3269,1.045,.9169;1.9938,1.3069,-.6073;2.1409,-.3567,.9836;.6418,-.6036,-.7802;.4535,-1.5509,-.3715;-.1551,-.2396,-1.2556;.6636,2.647,-1.4107;-1.5784,.5091,1.196;-2.2852,-1.5318,1.344;-1.4498,.6164,-1.8263;-1.1014,1.5435,-1.7842;.2206,-2.8067,.2733;-.6299,-2.7661,.7935;-1.7384,.464,-2.7284;.9353,-2.9261,.9036;-2.4349,.1203,.9796;-2.5025,.244,.025;-.24,2.9629,-1.5431;-.4829,3.3251,-.6864;-2.0535,-2.4763,1.5089;-2.1546,-2.6195,2.4507; -781.69214221 684.35589132 -1466.04803353 -2447.25468112 981.20664759 -1558.68139932 776.98925711 2.00605270 45.999936116461 45.999936116461 91.999872232922 -49.229012642730 -4.186513598177 -53.415526240906 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8060 -681.6353 -681.4638 -531.5310 -531.3588 -531.2162 -530.9382 -530.6693 -530.5226 -192.3417 -35.6845 -34.3924 -34.3722 -31.8737 -31.4314 -31.0172 -30.9385 -30.6806 -30.2669 -17.9938 -17.7410 -17.2536 -16.9959 -16.8888 -16.5252 -16.4895 -15.9159 -15.3106 -15.0491 -14.1414 -13.5717 -13.3996 -12.8920 -12.7533 -12.6409 -12.4579 -12.2855 -11.9518 -11.8476 -11.5112 -11.4413 -11.1952 -10.9269 -10.7123 -10.5065 -10.2825 2.2426 3.1445 3.6443 4.0811 4.6756 5.4783 6.2384 6.4321 7.3231 7.7546 8.2050 8.2557 8.6276 9.0761 9.5182 10.5442 11.1609 12.9008 14.2165 14.9700 20.9482 22.3557 22.6049 22.7529 23.2333 23.6545 23.9192 24.3500 24.7211 25.1937 25.6873 26.2350 26.4924 26.8880 27.0524 27.5783 28.1700 28.7864 29.4381 30.1120 30.1683 30.5989 30.8002 31.2030 31.5651 32.0051 32.3192 32.5386 33.0172 33.1170 33.3531 33.8328 33.9429 34.4315 34.9538 35.1316 35.3245 35.7541 35.9556 36.7578 37.2319 37.5455 37.6504 39.8303 40.2779 40.9562 41.7117 45.1464 45.4408 45.7580 46.8437 46.9796 47.2996 47.4412 47.7657 47.8210 47.8832 47.9256 48.1740 48.2831 48.3893 48.4876 48.5438 48.7876 48.9053 49.0784 49.2917 49.6529 50.3687 51.5363 52.2586 52.5287 52.7651 53.4358 53.8795 54.9338 57.2654 59.1771 65.2045 65.9319 66.8245 67.4492 68.2394 68.7840 68.9123 69.4641 69.8991 72.2484 73.0979 74.0187 74.1347 74.7110 76.1856 79.4117 82.0816 88.2952 89.0179 89.7134 270.0855 687.3282 688.4090 691.9100 693.6945 695.0675 697.8156 890.3672 891.7728 899.8275 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.741335 -0.407208 -0.379552 -0.358178 -0.809476 0.521710 0.497112 0.467936 0.451225 0.463004 -0.881699 0.470613 -0.871443 0.475414 0.442302 0.444808 -0.865610 0.443104 -0.838585 0.441353 -0.874849 0.426685 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2587 9.4072 9.3796 9.3582 8.8095 0.4783 0.5029 0.5321 0.5488 0.5370 8.8817 0.5294 8.8714 0.5246 0.5577 0.5552 8.8656 0.5569 8.8386 0.5586 8.8748 0.5733 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 0.7413 -0.4072 -0.3796 -0.3582 -0.8095 0.5217 0.4971 0.4679 0.4512 0.4630 -0.8817 0.4706 -0.8714 0.4754 0.4423 0.4448 -0.8656 0.4431 -0.8386 0.4414 -0.8748 0.4267 3.6038 1.0027 1.0350 1.0556 1.8248 0.7467 0.7780 0.7878 0.8048 0.8096 1.6889 0.8019 1.6940 0.7999 0.7876 0.7876 1.6830 0.8082 1.7199 0.7886 1.6619 0.7994 3.6038 1.0027 1.0350 1.0556 1.8248 0.7467 0.7780 0.7878 0.8048 0.8096 1.6889 0.8019 1.6940 0.7999 0.7876 0.7876 1.6830 0.8082 1.7199 0.7886 1.6619 0.7994 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8866 0.9344 1.0125 0.6904 0.4879 0.5918 0.2537 0.1778 0.7204 0.7328 0.1619 0.6473 0.6289 0.7843 0.1701 0.6114 0.7785 0.1850 0.7485 0.7856 0.7983 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008591051 -781.622090693457 -15.27978 14.03862 -1.24116 -5.07249 5.00583 -0.06666 -2.90218 2.72441 -0.17777 1.25560 3.19148 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3189,.3806,.1759;.3291,1.0453,.9203;1.9912,1.3062,-.6082;2.1413,-.3576,.9811;.6384,-.6023,-.7788;.4501,-1.5495,-.3704;-.1592,-.2381,-1.2529;.6643,2.6463,-1.4129;-1.5803,.5115,1.1976;-2.2865,-1.5337,1.3416;-1.4523,.6184,-1.824;-1.0973,1.5434,-1.7878;.2227,-2.8069,.2731;-.6293,-2.7689,.7911;-1.7355,.4607,-2.7271;.9364,-2.9253,.9054;-2.4349,.1202,.9792;-2.5015,.2428,.0245;-.2392,2.9646,-1.5434;-.4811,3.3262,-.6864;-2.0521,-2.4771,1.5086;-2.1534,-2.6193,2.4507; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 684.4074797114 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.030e-02 Time for diagonalization 0.009 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 0.023 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3189,.3806,.1759;.3291,1.0453,.9203;1.9912,1.3062,-.6082;2.1413,-.3576,.9811;.6384,-.6023,-.7788;.4501,-1.5495,-.3704;-.1592,-.2381,-1.2529;.6643,2.6463,-1.4129;-1.5803,.5115,1.1976;-2.2865,-1.5337,1.3416;-1.4523,.6184,-1.824;-1.0973,1.5434,-1.7878;.2227,-2.8069,.2731;-.6293,-2.7689,.7911;-1.7355,.4607,-2.7271;.9364,-2.9253,.9054;-2.4349,.1202,.9792;-2.5015,.2428,.0245;-.2392,2.9646,-1.5434;-.4811,3.3262,-.6864;-2.0521,-2.4771,1.5086;-2.1534,-2.6193,2.4507; -781.69218224 684.40747971 -1466.09966195 -2447.35779325 981.25813130 -1558.68261856 776.99043633 2.00605123 45.999934231114 45.999934231114 91.999868462228 -49.229204566383 -4.186558139715 -53.415762706098 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-11.9508 -11.8445 -11.5086 -11.4404 -11.1960 -10.9289 -10.7132 -10.5060 -10.2792 2.2413 3.1427 3.6429 4.0802 4.6763 5.4792 6.2447 6.4351 7.3264 7.7500 8.2049 8.2589 8.6268 9.0761 9.5136 10.5467 11.1669 12.9119 14.2219 14.9839 20.9492 22.3639 22.6058 22.7541 23.2350 23.6563 23.9218 24.3474 24.7216 25.1931 25.6862 26.2277 26.4879 26.8986 27.0538 27.5793 28.1695 28.7978 29.4362 30.1176 30.1668 30.6014 30.7971 31.2013 31.5602 31.9964 32.3228 32.5322 33.0090 33.1244 33.3550 33.8338 33.9389 34.4276 34.9580 35.1393 35.3282 35.7505 35.9533 36.7633 37.2358 37.5488 37.6516 39.8285 40.2875 40.9509 41.7105 45.1492 45.4591 45.7738 46.8445 46.9806 47.2983 47.4446 47.7678 47.8188 47.8846 47.9300 48.1742 48.2881 48.3912 48.4876 48.5499 48.7896 48.9237 49.0790 49.2961 49.6555 50.3776 51.5439 52.2649 52.5175 52.7677 53.4415 53.8860 54.9370 57.2755 59.1930 65.2045 65.9288 66.8463 67.4628 68.2290 68.7862 68.9071 69.4531 69.9033 72.2546 73.1034 74.0045 74.1360 74.7134 76.1750 79.4156 82.0973 88.3128 89.0321 89.7326 270.1099 687.3261 688.4074 691.9076 693.7036 695.0469 697.8263 890.3852 891.7824 899.8420 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.740321 -0.406867 -0.379110 -0.358063 -0.809449 0.521668 0.496748 0.467892 0.451166 0.462991 -0.881486 0.470679 -0.871456 0.475524 0.442272 0.444888 -0.865702 0.443342 -0.838669 0.441548 -0.875012 0.426773 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2597 9.4069 9.3791 9.3581 8.8094 0.4783 0.5033 0.5321 0.5488 0.5370 8.8815 0.5293 8.8715 0.5245 0.5577 0.5551 8.8657 0.5567 8.8387 0.5585 8.8750 0.5732 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 0.7403 -0.4069 -0.3791 -0.3581 -0.8094 0.5217 0.4967 0.4679 0.4512 0.4630 -0.8815 0.4707 -0.8715 0.4755 0.4423 0.4449 -0.8657 0.4433 -0.8387 0.4415 -0.8750 0.4268 3.6052 1.0030 1.0355 1.0556 1.8246 0.7467 0.7784 0.7878 0.8048 0.8097 1.6894 0.8018 1.6941 0.7998 0.7876 0.7876 1.6830 0.8080 1.7199 0.7885 1.6617 0.7993 3.6052 1.0030 1.0355 1.0556 1.8246 0.7467 0.7784 0.7878 0.8048 0.8097 1.6894 0.8018 1.6941 0.7998 0.7876 0.7876 1.6830 0.8080 1.7199 0.7885 1.6617 0.7993 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8875 0.9348 1.0126 0.6904 0.4880 0.5916 0.2537 0.1784 0.7203 0.7332 0.1617 0.6475 0.6286 0.7844 0.1703 0.6117 0.7784 0.1846 0.7482 0.7854 0.7983 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008592162 -781.622110505862 -15.27529 14.03549 -1.23981 -5.07567 5.00388 -0.07179 -2.90690 2.72473 -0.18218 1.25517 3.19040 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3164,.3805,.1764;.3336,1.0412,.9306;1.9803,1.3072,-.6105;2.1446,-.3589,.9736;.6313,-.6015,-.7755;.4452,-1.5489,-.3676;-.1681,-.2373,-1.2462;.6676,2.6455,-1.4205;-1.5853,.5161,1.2041;-2.2867,-1.5371,1.3381;-1.4552,.6204,-1.8213;-1.1022,1.546,-1.7825;.2263,-2.808,.2743;-.6261,-2.7714,.7919;-1.7243,.4601,-2.7288;.9401,-2.9244,.9082;-2.4345,.1203,.9757;-2.4954,.2442,.0211;-.2361,2.9664,-1.5473;-.4764,3.3294,-.6907;-2.0522,-2.48,1.506;-2.1534,-2.6221,2.4483; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 684.5879752071 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.026e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3164,.3805,.1764;.3336,1.0412,.9306;1.9803,1.3072,-.6105;2.1446,-.3589,.9736;.6313,-.6015,-.7755;.4452,-1.5489,-.3676;-.1681,-.2373,-1.2462;.6676,2.6455,-1.4205;-1.5853,.5161,1.2041;-2.2867,-1.5371,1.3381;-1.4552,.6204,-1.8213;-1.1022,1.546,-1.7825;.2263,-2.808,.2743;-.6261,-2.7714,.7919;-1.7243,.4601,-2.7288;.9401,-2.9244,.9082;-2.4345,.1203,.9757;-2.4954,.2442,.0211;-.2361,2.9664,-1.5473;-.4764,3.3294,-.6907;-2.0522,-2.48,1.506;-2.1534,-2.6221,2.4483; -781.69228330 684.58797521 -1466.28025850 -2447.72240526 981.44214676 -1558.69173634 776.99945305 2.00603968 45.999931469661 45.999931469661 91.999862939322 -49.230240759604 -4.186717110817 -53.416957870421 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7859 -681.6475 -681.4474 -531.5171 -531.3813 -531.2100 -530.9354 -530.6625 -530.5277 -192.3170 -35.6950 -34.3961 -34.3743 -31.8744 -31.4302 -31.0138 -30.9356 -30.6748 -30.2680 -17.9899 -17.7428 -17.2606 -16.9850 -16.8994 -16.5362 -16.4936 -15.9248 -15.3186 -15.0526 -14.1445 -13.5683 -13.3905 -12.8914 -12.7509 -12.6340 -12.4621 -12.2844 -11.9526 -11.8368 -11.5044 -11.4354 -11.2017 -10.9247 -10.7088 -10.5076 -10.2799 2.2390 3.1391 3.6406 4.0776 4.6754 5.4915 6.2632 6.4494 7.3362 7.7357 8.1979 8.2609 8.6329 9.0810 9.5116 10.5513 11.1753 12.9367 14.2335 15.0182 20.9451 22.3707 22.6128 22.7663 23.2489 23.6668 23.9136 24.3484 24.7241 25.1913 25.6844 26.2127 26.4946 26.9235 27.0569 27.5932 28.1695 28.7901 29.4301 30.1341 30.1634 30.6015 30.7950 31.1897 31.5510 31.9937 32.3319 32.5194 32.9921 33.1270 33.3565 33.8447 33.9310 34.4212 34.9650 35.1561 35.3377 35.7198 35.9524 36.7736 37.2470 37.5651 37.6635 39.8278 40.3204 40.9775 41.7012 45.1625 45.4991 45.8207 46.8512 46.9800 47.2903 47.4401 47.7732 47.8281 47.8879 47.9399 48.1766 48.2961 48.3966 48.4834 48.5509 48.7939 48.9745 49.0752 49.3069 49.6569 50.4068 51.5579 52.2829 52.5059 52.7786 53.4602 53.8991 54.9568 57.2813 59.2259 65.2206 65.9158 66.9154 67.4904 68.2222 68.7178 68.9118 69.4526 69.9230 72.2743 73.1194 73.9765 74.1146 74.7576 76.1390 79.4494 82.1279 88.3638 89.0580 89.7944 270.1790 687.3243 688.3990 691.8936 693.6911 695.0244 697.8545 890.4358 891.8002 899.8752 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.737487 -0.405582 -0.378085 -0.357851 -0.809592 0.521561 0.496639 0.468022 0.450980 0.462984 -0.881163 0.470618 -0.871039 0.475290 0.442618 0.444853 -0.866166 0.443843 -0.838933 0.441490 -0.874763 0.426789 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2625 9.4056 9.3781 9.3579 8.8096 0.4784 0.5034 0.5320 0.5490 0.5370 8.8812 0.5294 8.8710 0.5247 0.5574 0.5551 8.8662 0.5562 8.8389 0.5585 8.8748 0.5732 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 0.7375 -0.4056 -0.3781 -0.3579 -0.8096 0.5216 0.4966 0.4680 0.4510 0.4630 -0.8812 0.4706 -0.8710 0.4753 0.4426 0.4449 -0.8662 0.4438 -0.8389 0.4415 -0.8748 0.4268 3.6089 1.0043 1.0368 1.0555 1.8240 0.7468 0.7784 0.7879 0.8047 0.8097 1.6904 0.8020 1.6945 0.7999 0.7873 0.7877 1.6823 0.8078 1.7196 0.7885 1.6620 0.7993 3.6089 1.0043 1.0368 1.0555 1.8240 0.7468 0.7784 0.7879 0.8047 0.8097 1.6904 0.8020 1.6945 0.7999 0.7873 0.7877 1.6823 0.8078 1.7196 0.7885 1.6620 0.7993 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8905 0.9356 1.0126 0.6902 0.4881 0.5912 0.2537 0.1787 0.7198 0.7341 0.1609 0.6482 0.6287 0.7841 0.1705 0.6122 0.7784 0.1842 0.7472 0.7855 0.7982 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008595153 -781.622136075062 -15.25713 14.02406 -1.23307 -5.06454 4.99779 -0.06676 -2.90456 2.72682 -0.17774 1.24760 3.17114 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3158,.3807,.1782;.3334,1.042,.9324;1.9811,1.3072,-.6088;2.1433,-.3603,.9754;.6293,-.5998,-.7741;.4467,-1.5491,-.3689;-.1709,-.2352,-1.2441;.6686,2.6432,-1.4212;-1.5874,.5149,1.2053;-2.2848,-1.5376,1.3405;-1.4568,.622,-1.821;-1.0992,1.5461,-1.787;.2262,-2.8085,.2727;-.625,-2.7717,.7918;-1.7248,.4584,-2.7279;.941,-2.9234,.9051;-2.4372,.1199,.9771;-2.499,.245,.0225;-.2341,2.9655,-1.5497;-.4733,3.3339,-.6949;-2.0516,-2.481,1.5058;-2.1517,-2.6246,2.4479; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 684.4597576959 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.029e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.036 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3158,.3807,.1782;.3334,1.042,.9324;1.9811,1.3072,-.6088;2.1433,-.3603,.9754;.6293,-.5998,-.7741;.4467,-1.5491,-.3689;-.1709,-.2352,-1.2441;.6686,2.6432,-1.4212;-1.5874,.5149,1.2053;-2.2848,-1.5376,1.3405;-1.4568,.622,-1.821;-1.0992,1.5461,-1.787;.2262,-2.8085,.2727;-.625,-2.7717,.7918;-1.7248,.4584,-2.7279;.941,-2.9234,.9051;-2.4372,.1199,.9771;-2.499,.245,.0225;-.2341,2.9655,-1.5497;-.4733,3.3339,-.6949;-2.0516,-2.481,1.5058;-2.1517,-2.6246,2.4479; -781.69224499 684.45975770 -1466.15200269 -2447.46619218 981.31418950 -1558.68917266 776.99692767 2.00604290 45.999931471179 45.999931471179 91.999862942359 -49.229971011787 -4.186659702552 -53.416630714339 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7858 -681.6433 -681.4502 -531.5179 -531.3793 -531.2123 -530.9376 -530.6611 -530.5280 -192.3202 -35.6910 -34.3926 -34.3733 -31.8735 -31.4315 -31.0160 -30.9350 -30.6745 -30.2698 -17.9931 -17.7416 -17.2605 -16.9874 -16.8989 -16.5327 -16.4931 -15.9221 -15.3161 -15.0506 -14.1444 -13.5674 -13.3891 -12.8905 -12.7499 -12.6337 -12.4619 -12.2846 -11.9538 -11.8387 -11.5039 -11.4345 -11.2002 -10.9272 -10.7089 -10.5056 -10.2823 2.2403 3.1396 3.6402 4.0784 4.6721 5.4911 6.2575 6.4476 7.3325 7.7388 8.1969 8.2583 8.6349 9.0811 9.5115 10.5515 11.1756 12.9328 14.2288 15.0074 20.9315 22.3705 22.6125 22.7720 23.2509 23.6676 23.9132 24.3509 24.7266 25.1921 25.6855 26.2119 26.4970 26.9228 27.0598 27.5913 28.1680 28.7964 29.4304 30.1317 30.1638 30.6025 30.7971 31.1895 31.5451 31.9907 32.3307 32.5166 32.9898 33.1290 33.3560 33.8445 33.9291 34.4120 34.9687 35.1564 35.3341 35.7100 35.9577 36.7719 37.2455 37.5592 37.6674 39.8175 40.3226 40.9673 41.7016 45.1647 45.4838 45.8045 46.8517 46.9799 47.2906 47.4448 47.7708 47.8240 47.8883 47.9368 48.1764 48.2971 48.3922 48.4836 48.5587 48.7891 48.9606 49.0723 49.3097 49.6535 50.4081 51.5529 52.2769 52.4968 52.7749 53.4598 53.8922 54.9500 57.2830 59.2198 65.2239 65.9042 66.9029 67.4744 68.2321 68.7435 68.9181 69.4602 69.9238 72.2740 73.1024 73.9748 74.1254 74.7541 76.1369 79.4479 82.1135 88.3589 89.0425 89.7777 270.1667 687.3292 688.3927 691.8944 693.6986 695.0311 697.8481 890.4265 891.7893 899.8643 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.738268 -0.405511 -0.378469 -0.358277 -0.809931 0.521614 0.496610 0.468048 0.450893 0.462854 -0.881084 0.470764 -0.871028 0.475218 0.442502 0.444851 -0.865863 0.443887 -0.839110 0.441604 -0.874581 0.426741 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2617 9.4055 9.3785 9.3583 8.8099 0.4784 0.5034 0.5320 0.5491 0.5371 8.8811 0.5292 8.8710 0.5248 0.5575 0.5551 8.8659 0.5561 8.8391 0.5584 8.8746 0.5733 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 0.7383 -0.4055 -0.3785 -0.3583 -0.8099 0.5216 0.4966 0.4680 0.4509 0.4629 -0.8811 0.4708 -0.8710 0.4752 0.4425 0.4449 -0.8659 0.4439 -0.8391 0.4416 -0.8746 0.4267 3.6079 1.0044 1.0364 1.0551 1.8235 0.7468 0.7785 0.7879 0.8047 0.8098 1.6904 0.8018 1.6946 0.8000 0.7874 0.7877 1.6826 0.8077 1.7193 0.7884 1.6621 0.7993 3.6079 1.0044 1.0364 1.0551 1.8235 0.7468 0.7785 0.7879 0.8047 0.8098 1.6904 0.8018 1.6946 0.8000 0.7874 0.7877 1.6826 0.8077 1.7193 0.7884 1.6621 0.7993 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8909 0.9349 1.0120 0.6902 0.4880 0.5907 0.2538 0.1792 0.7196 0.7343 0.1609 0.6483 0.6285 0.7842 0.1705 0.6123 0.7784 0.1842 0.7474 0.7855 0.7983 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008591631 -781.622141909816 -15.24780 14.02077 -1.22703 -5.06435 4.99847 -0.06588 -2.92072 2.73971 -0.18100 1.24206 3.15706 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3145,.3806,.1808;.3321,1.0436,.9334;1.9835,1.3066,-.6052;2.14,-.3626,.9792;.6273,-.5981,-.7728;.4454,-1.5483,-.3695;-.1722,-.2321,-1.2435;.6709,2.6393,-1.4219;-1.5898,.5147,1.2076;-2.2849,-1.5403,1.3395;-1.4573,.6233,-1.8216;-1.1007,1.5478,-1.787;.2281,-2.8097,.2704;-.6238,-2.7752,.7884;-1.7255,.4597,-2.7282;.9425,-2.9217,.9032;-2.4398,.1186,.9807;-2.5037,.2457,.0264;-.2303,2.9638,-1.5551;-.4699,3.3388,-.7031;-2.0482,-2.4825,1.5067;-2.1485,-2.6247,2.4488; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 684.2973068221 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.032e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3145,.3806,.1808;.3321,1.0436,.9334;1.9835,1.3066,-.6052;2.14,-.3626,.9792;.6273,-.5981,-.7728;.4454,-1.5483,-.3695;-.1722,-.2321,-1.2435;.6709,2.6393,-1.4219;-1.5898,.5147,1.2076;-2.2849,-1.5403,1.3395;-1.4573,.6233,-1.8216;-1.1007,1.5478,-1.787;.2281,-2.8097,.2704;-.6238,-2.7752,.7884;-1.7255,.4597,-2.7282;.9425,-2.9217,.9032;-2.4398,.1186,.9807;-2.5037,.2457,.0264;-.2303,2.9638,-1.5551;-.4699,3.3388,-.7031;-2.0482,-2.4825,1.5067;-2.1485,-2.6247,2.4488; -781.69217933 684.29730682 -1465.98948615 -2447.14380356 981.15431741 -1558.68502132 776.99284199 2.00604811 45.999933994338 45.999933994338 91.999867988676 -49.229544077694 -4.186566328660 -53.416110406354 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7864 -681.6405 -681.4516 -531.5179 -531.3756 -531.2165 -530.9343 -530.6665 -530.5249 -192.3252 -35.6851 -34.3881 -34.3701 -31.8720 -31.4326 -31.0166 -30.9342 -30.6753 -30.2695 -17.9954 -17.7393 -17.2624 -16.9884 -16.8983 -16.5290 -16.4924 -15.9187 -15.3119 -15.0468 -14.1429 -13.5669 -13.3902 -12.8879 -12.7494 -12.6341 -12.4607 -12.2830 -11.9510 -11.8397 -11.5029 -11.4329 -11.1998 -10.9289 -10.7090 -10.5068 -10.2799 2.2401 3.1413 3.6391 4.0813 4.6661 5.4903 6.2451 6.4480 7.3307 7.7381 8.1947 8.2551 8.6353 9.0830 9.5118 10.5516 11.1744 12.9260 14.2210 14.9929 20.9255 22.3631 22.6122 22.7736 23.2487 23.6672 23.9186 24.3501 24.7227 25.1931 25.6865 26.2098 26.4920 26.9122 27.0562 27.5911 28.1625 28.7939 29.4327 30.1359 30.1675 30.6000 30.7999 31.1935 31.5393 31.9917 32.3378 32.5132 32.9894 33.1294 33.3579 33.8495 33.9271 34.4027 34.9664 35.1616 35.3316 35.6980 35.9579 36.7705 37.2389 37.5519 37.6625 39.8147 40.3259 40.9650 41.7015 45.1618 45.4674 45.7864 46.8537 46.9787 47.2907 47.4451 47.7713 47.8251 47.8824 47.9375 48.1758 48.2980 48.3927 48.4847 48.5637 48.7855 48.9418 49.0689 49.3093 49.6507 50.3998 51.5525 52.2675 52.4930 52.7664 53.4548 53.8909 54.9400 57.2739 59.2125 65.2274 65.8858 66.8836 67.4557 68.2269 68.7415 68.9071 69.4530 69.9173 72.2700 73.0775 73.9786 74.1349 74.7633 76.1436 79.4338 82.1021 88.3475 89.0272 89.7513 270.1452 687.3370 688.3812 691.8882 693.6912 695.0171 697.8490 890.4125 891.7763 899.8479 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.739392 -0.405484 -0.379139 -0.358753 -0.810127 0.521549 0.496737 0.468150 0.450952 0.462823 -0.881106 0.470755 -0.871041 0.475397 0.442490 0.444932 -0.865505 0.443648 -0.839243 0.441531 -0.874786 0.426827 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2606 9.4055 9.3791 9.3588 8.8101 0.4785 0.5033 0.5318 0.5490 0.5372 8.8811 0.5292 8.8710 0.5246 0.5575 0.5551 8.8655 0.5564 8.8392 0.5585 8.8748 0.5732 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 0.7394 -0.4055 -0.3791 -0.3588 -0.8101 0.5215 0.4967 0.4682 0.4510 0.4628 -0.8811 0.4708 -0.8710 0.4754 0.4425 0.4449 -0.8655 0.4436 -0.8392 0.4415 -0.8748 0.4268 3.6065 1.0044 1.0356 1.0546 1.8233 0.7469 0.7785 0.7879 0.8046 0.8099 1.6903 0.8018 1.6948 0.7998 0.7874 0.7877 1.6829 0.8077 1.7192 0.7884 1.6619 0.7993 3.6065 1.0044 1.0356 1.0546 1.8233 0.7469 0.7785 0.7879 0.8046 0.8099 1.6903 0.8018 1.6948 0.7998 0.7874 0.7877 1.6829 0.8077 1.7192 0.7884 1.6619 0.7993 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8912 0.9338 1.0113 0.6904 0.4880 0.5902 0.2539 0.1796 0.7193 0.7343 0.1608 0.6486 0.6286 0.7842 0.1705 0.6126 0.7782 0.1837 0.7480 0.7856 0.7982 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008587085 -781.622142839381 -15.24528 14.01028 -1.23500 -5.05676 4.99817 -0.05860 -2.94492 2.75979 -0.18513 1.25017 3.17768 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3145,.3806,.1808;.3321,1.0436,.9334;1.9835,1.3066,-.6052;2.14,-.3626,.9792;.6273,-.5981,-.7728;.4454,-1.5483,-.3695;-.1722,-.2321,-1.2435;.6709,2.6393,-1.4219;-1.5898,.5147,1.2076;-2.2849,-1.5403,1.3395;-1.4573,.6233,-1.8216;-1.1007,1.5478,-1.787;.2281,-2.8097,.2704;-.6238,-2.7752,.7884;-1.7255,.4597,-2.7282;.9425,-2.9217,.9032;-2.4398,.1186,.9807;-2.5037,.2457,.0264;-.2303,2.9638,-1.5551;-.4699,3.3388,-.7031;-2.0482,-2.4825,1.5067;-2.1485,-2.6247,2.4488; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 684.2973068221 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.032e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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