Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3474,-1.7642,-.2477;-1.728,-1.9862,-.2776;-.0844,-.8289,.7784;.3741,-2.9042,-.0554;.0503,-1.1792,-1.5762;1.0639,-1.1865,-1.7686;-.4039,-.292,-1.8315;1.2301,1.9402,.5429;-4.1605,.1918,-.2722;3.2093,.782,.1921;-1.1332,.995,-2.0566;-2.0058,.8772,-1.6491;2.5281,-1.2782,-1.9626;2.8046,-2.1657,-1.7186;-.716,1.7149,-1.5386;3.0667,-.6555,-1.4063;-3.2224,.3465,-.1462;-2.8109,-.5275,-.0547;1.7525,1.2744,1.032;1.2391,.4607,.9241;3.8707,.375,-.4087;4.3238,1.0985,-.8444;-.1236,2.8277,-.2812;-.8488,2.7288,.4156;-.0604,3.7622,-.4893;-1.9338,2.3808,1.4817;-1.4508,1.9657,2.2256;-2.4896,1.6886,1.0933;-.2464,1.1634,3.3022;-.3605,.214,3.2113;.5916,1.3471,2.8572; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1088.1462358598 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 1.886e-02 Time for diagonalization 0.016 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 0.029 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3474,-1.7642,-.2477;-1.728,-1.9862,-.2776;-.0844,-.8289,.7784;.3741,-2.9042,-.0554;.0503,-1.1792,-1.5762;1.0639,-1.1865,-1.7686;-.4039,-.292,-1.8315;1.2301,1.9402,.5429;-4.1605,.1918,-.2722;3.2093,.782,.1921;-1.1332,.995,-2.0566;-2.0058,.8772,-1.6491;2.5281,-1.2782,-1.9626;2.8046,-2.1657,-1.7186;-.716,1.7149,-1.5386;3.0667,-.6555,-1.4063;-3.2224,.3465,-.1462;-2.8109,-.5275,-.0547;1.7525,1.2744,1.032;1.2391,.4607,.9241;3.8707,.375,-.4087;4.3238,1.0985,-.8444;-.1236,2.8277,-.2812;-.8488,2.7288,.4156;-.0604,3.7622,-.4893;-1.9338,2.3808,1.4817;-1.4508,1.9657,2.2256;-2.4896,1.6886,1.0933;-.2464,1.1634,3.3022;-.3605,.214,3.2113;.5916,1.3471,2.8572; -1010.55766261 1088.14623586 -2098.70389847 -3568.74017490 1470.03627644 -2014.99285209 1004.43518948 2.00609544 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-11.7255 -11.5951 -11.4235 -10.9845 -10.7694 -10.6252 -10.5994 -10.4773 -10.4044 -10.2875 -10.0661 2.1643 2.9428 3.3418 3.5708 4.1064 5.0033 5.3031 5.7198 6.0071 6.3303 7.0538 7.4091 7.5428 7.8058 8.3573 8.5162 8.8046 9.0102 9.1314 9.5743 10.1912 10.6897 11.5661 12.8737 14.1254 14.9520 20.9970 21.7255 22.4874 22.7243 23.0165 23.1842 23.5176 23.8556 24.0981 24.2152 24.4247 24.7621 25.0706 25.2111 25.6128 25.6248 26.0795 26.2429 26.7896 26.9494 27.3409 27.4684 28.1351 28.5707 28.9137 29.2614 29.4344 29.7367 29.9383 30.3295 30.5500 30.9293 31.3195 31.4320 31.5771 32.0672 32.4319 32.6691 32.8927 33.0111 33.2554 33.4062 33.6558 33.8312 34.0794 34.3846 34.7899 35.0589 35.3961 35.6797 36.1405 36.5814 36.6602 36.7532 37.2276 37.9240 38.0134 38.8172 40.7941 40.8064 41.8355 42.4859 45.0932 45.8259 46.0661 46.7696 47.1726 47.4362 47.6029 47.6528 47.7546 47.8516 47.8930 47.9314 47.9990 48.0586 48.1676 48.2795 48.2953 48.3702 48.4000 48.4583 48.5100 48.7109 48.8231 48.9000 48.9475 48.9854 49.2016 49.6313 50.2164 51.0336 51.5759 51.9826 52.5521 52.7182 53.1367 53.3011 53.5071 53.8139 54.1936 54.4092 55.1827 56.3268 60.1407 65.2403 66.4078 67.2371 67.5266 67.9753 68.1418 68.3835 69.1198 69.2828 69.6818 69.7493 69.9967 72.3753 73.5871 73.6813 73.8878 74.1474 74.9418 75.7434 76.6420 76.9171 79.8918 82.7356 88.1276 89.0185 89.6950 270.2982 686.5910 689.3091 689.8894 691.7283 692.6223 694.1175 695.1732 696.1769 698.4754 890.1142 891.5852 899.4127 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.742267 -0.390256 -0.412560 -0.348568 -0.808349 0.522124 0.514610 0.452490 0.438764 0.463904 -0.887206 0.447283 -0.876944 0.443971 0.460884 0.470774 -0.869108 0.475857 -0.902676 0.453154 -0.868272 0.426281 -0.892861 0.469251 0.434817 -0.896121 0.455514 0.447822 -0.838915 0.433060 0.439009 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2577 9.3903 9.4126 9.3486 8.8083 0.4779 0.4854 0.5475 0.5612 0.5361 8.8872 0.5527 8.8769 0.5560 0.5391 0.5292 8.8691 0.5241 8.9027 0.5468 8.8683 0.5737 8.8929 0.5307 0.5652 8.8961 0.5445 0.5522 8.8389 0.5669 0.5610 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7423 -0.3903 -0.4126 -0.3486 -0.8083 0.5221 0.5146 0.4525 0.4388 0.4639 -0.8872 0.4473 -0.8769 0.4440 0.4609 0.4708 -0.8691 0.4759 -0.9027 0.4532 -0.8683 0.4263 -0.8929 0.4693 0.4348 -0.8961 0.4555 0.4478 -0.8389 0.4331 0.4390 3.5972 1.0245 0.9995 1.0670 1.8247 0.7482 0.7588 0.8174 0.7905 0.8057 1.6836 0.8137 1.6833 0.7861 0.8105 0.8057 1.6866 0.7857 1.6660 0.8083 1.6714 0.7995 1.6778 0.8050 0.7936 1.6603 0.8161 0.8129 1.6968 0.7989 0.8161 3.5972 1.0245 0.9995 1.0670 1.8247 0.7482 0.7588 0.8174 0.7905 0.8057 1.6836 0.8137 1.6833 0.7861 0.8105 0.8057 1.6866 0.7857 1.6660 0.8083 1.6714 0.7995 1.6778 0.8050 0.7936 1.6603 0.8161 0.8129 1.6968 0.7989 0.8161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8880 0.8536 1.0310 0.7394 0.5129 0.5165 0.2280 0.2340 0.6879 0.1286 0.7889 0.1426 0.6618 0.7191 0.6707 0.7819 0.6221 0.1378 0.1812 0.6813 0.7070 0.7983 0.5793 0.7897 0.2200 0.6756 0.7196 0.1401 0.7879 0.7401 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 18 9 20 10 11 10 14 12 13 12 15 14 22 15 20 16 17 18 19 20 21 22 23 22 24 23 25 25 26 25 27 26 28 28 29 28 30 -0.013169431 -1010.460053583671 3.94685 -3.99186 -0.04501 20.00449 -18.68177 1.32272 -0.09398 -0.45743 -0.55141 1.43376 3.64433 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3494,-1.7661,-.2413;-1.7286,-1.9945,-.2771;-.0959,-.8276,.7848;.3768,-2.9028,-.0438;.0499,-1.1766,-1.5677;1.0633,-1.1864,-1.7633;-.4027,-.2877,-1.8241;1.2332,1.9377,.5403;-4.1593,.191,-.2767;3.2058,.7846,.1867;-1.1311,.9983,-2.0561;-2.0057,.8833,-1.6525;2.5257,-1.274,-1.9665;2.8015,-2.162,-1.7243;-.7149,1.7194,-1.5387;3.0654,-.6529,-1.4096;-3.2208,.3438,-.153;-2.8111,-.531,-.0595;1.7507,1.2712,1.0337;1.2366,.4585,.9224;3.8692,.3748,-.4102;4.3262,1.0963,-.845;-.1208,2.8288,-.2807;-.8504,2.7282,.4112;-.0578,3.7636,-.4873;-1.9319,2.3769,1.4796;-1.4497,1.963,2.2247;-2.4869,1.684,1.0911;-.2456,1.1634,3.3016;-.3581,.2138,3.2107;.5949,1.3476,2.8614; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1088.2321340093 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 1.882e-02 Time for diagonalization 0.016 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 0.043 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3612,-1.7719,-.204;-1.7325,-2.0383,-.2698;-.1566,-.8185,.8234;.3919,-2.8901,.0173;.0461,-1.1629,-1.5211;1.0582,-1.1825,-1.7348;-.4017,-.2696,-1.7863;1.2356,1.93,.5383;-4.1558,.1858,-.3051;3.1992,.7803,.1698;-1.1174,1.0133,-2.056;-1.9999,.9076,-1.6681;2.5096,-1.2544,-1.9897;2.7884,-2.1438,-1.7584;-.7057,1.7391,-1.5398;3.0566,-.6383,-1.4341;-3.2149,.3295,-.1905;-2.814,-.5489,-.0914;1.7515,1.2563,1.0233;1.2219,.4517,.9264;3.8636,.3724,-.4285;4.3334,1.0942,-.8495;-.1129,2.8366,-.2867;-.8311,2.7276,.4157;-.0485,3.7746,-.4777;-1.9232,2.3543,1.4661;-1.4422,1.9464,2.2156;-2.4686,1.656,1.0737;-.2435,1.1628,3.3068;-.3493,.2129,3.2076;.6016,1.3544,2.8783; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1088.4138324726 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 1.864e-02 Time for diagonalization 0.016 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 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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H O H O H H H O H O H O H O H H O H H O H H 4.2488 9.3896 9.4168 9.3513 8.8134 0.4792 0.4866 0.5479 0.5613 0.5358 8.8871 0.5518 8.8758 0.5566 0.5385 0.5290 8.8687 0.5242 8.9020 0.5465 8.8688 0.5736 8.8927 0.5305 0.5650 8.8965 0.5441 0.5525 8.8382 0.5658 0.5614 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7512 -0.3896 -0.4168 -0.3513 -0.8134 0.5208 0.5134 0.4521 0.4387 0.4642 -0.8871 0.4482 -0.8758 0.4434 0.4615 0.4710 -0.8687 0.4758 -0.9020 0.4535 -0.8688 0.4264 -0.8927 0.4695 0.4350 -0.8965 0.4559 0.4475 -0.8382 0.4342 0.4386 3.5861 1.0257 0.9943 1.0655 1.8168 0.7497 0.7601 0.8176 0.7906 0.8054 1.6848 0.8126 1.6852 0.7862 0.8100 0.8055 1.6864 0.7856 1.6656 0.8079 1.6707 0.7995 1.6784 0.8046 0.7935 1.6594 0.8158 0.8133 1.6985 0.7989 0.8153 3.5861 1.0257 0.9943 1.0655 1.8168 0.7497 0.7601 0.8176 0.7906 0.8054 1.6848 0.8126 1.6852 0.7862 0.8100 0.8055 1.6864 0.7856 1.6656 0.8079 1.6707 0.7995 1.6784 0.8046 0.7935 1.6594 0.8158 0.8133 1.6985 0.7989 0.8153 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8912 0.8476 1.0283 0.7365 0.5097 0.5126 0.2323 0.2385 0.6887 0.1278 0.7889 0.1436 0.6604 0.7189 0.6687 0.7825 0.6208 0.1393 0.1822 0.6823 0.7084 0.7981 0.5794 0.7895 0.2194 0.6746 0.7203 0.1405 0.7859 0.7432 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 18 9 20 10 11 10 14 12 13 12 15 14 22 15 20 16 17 18 19 20 21 22 23 22 24 23 25 25 26 25 27 26 28 28 29 28 30 -0.013201467 -1010.459977120181 4.12028 -4.12630 -0.00602 20.09839 -18.72071 1.37768 -0.45026 -0.09611 -0.54637 1.48208 3.76715 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3614,-1.7685,-.2022;-1.7327,-2.0322,-.2653;-.1507,-.8188,.8266;.3885,-2.8885,.0148;.046,-1.1634,-1.5202;1.057,-1.1826,-1.7358;-.4024,-.2717,-1.7863;1.2358,1.9293,.5348;-4.1576,.1872,-.3088;3.2002,.7748,.1726;-1.1128,1.0123,-2.0545;-1.9948,.9035,-1.666;2.5079,-1.2563,-1.9895;2.7932,-2.145,-1.7619;-.7017,1.7373,-1.537;3.0554,-.6381,-1.436;-3.2172,.3308,-.1901;-2.8167,-.5477,-.0942;1.7531,1.2588,1.0223;1.2249,.4529,.9294;3.8633,.3726,-.4308;4.3291,1.0978,-.8499;-.1115,2.8387,-.2829;-.8424,2.7268,.4059;-.0496,3.7763,-.4763;-1.9227,2.3532,1.4678;-1.4402,1.9428,2.2148;-2.469,1.6563,1.0743;-.2422,1.1622,3.3096;-.3508,.2129,3.2083;.6007,1.3526,2.8773; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1088.5747627657 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 1.864e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3614,-1.7685,-.2022;-1.7327,-2.0322,-.2653;-.1507,-.8188,.8266;.3885,-2.8885,.0148;.046,-1.1634,-1.5202;1.057,-1.1826,-1.7358;-.4024,-.2717,-1.7863;1.2358,1.9293,.5348;-4.1576,.1872,-.3088;3.2002,.7748,.1726;-1.1128,1.0123,-2.0545;-1.9948,.9035,-1.666;2.5079,-1.2563,-1.9895;2.7932,-2.145,-1.7619;-.7017,1.7373,-1.537;3.0554,-.6381,-1.436;-3.2172,.3308,-.1901;-2.8167,-.5477,-.0942;1.7531,1.2588,1.0223;1.2249,.4529,.9294;3.8633,.3726,-.4308;4.3291,1.0978,-.8499;-.1115,2.8387,-.2829;-.8424,2.7268,.4059;-.0496,3.7763,-.4763;-1.9227,2.3532,1.4678;-1.4402,1.9428,2.2148;-2.469,1.6563,1.0743;-.2422,1.1622,3.3096;-.3508,.2129,3.2083;.6007,1.3526,2.8773; -1010.55728323 1088.57476277 -2099.13204599 -3569.63654991 1470.50450392 -2014.97155749 1004.41427427 2.00611601 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-11.7210 -11.5700 -11.3718 -10.9835 -10.7807 -10.6228 -10.6050 -10.4762 -10.4084 -10.2937 -10.0730 2.1588 2.9392 3.3356 3.5703 4.1031 5.0043 5.3002 5.7032 5.9845 6.2698 7.0665 7.3847 7.5336 7.8223 8.3558 8.5084 8.7851 9.0450 9.1428 9.5717 10.1706 10.7728 11.5447 12.9581 14.1990 14.9468 21.0134 21.7374 22.4991 22.7608 23.0181 23.1888 23.5369 23.8592 24.0744 24.2080 24.4284 24.7234 25.0909 25.2127 25.6008 25.6125 26.0585 26.2336 26.8144 26.9226 27.3362 27.4930 28.1188 28.6058 28.8970 29.2396 29.4633 29.6958 29.9040 30.3295 30.5600 30.9632 31.3423 31.4171 31.5706 31.9662 32.5194 32.6753 32.9091 33.0455 33.2455 33.3493 33.6685 33.9014 34.0444 34.3260 34.7893 35.0683 35.3322 35.7318 36.0735 36.5662 36.5909 36.9202 37.2478 37.8669 38.0360 38.9014 40.8444 40.9107 41.8668 42.4738 45.1323 45.7793 46.0394 46.8066 47.1983 47.4149 47.5864 47.6421 47.7343 47.8522 47.8888 47.9275 47.9965 48.0554 48.1672 48.2360 48.2800 48.3552 48.3881 48.4541 48.5451 48.7131 48.8755 48.9144 48.9619 48.9892 49.2002 49.6368 50.2300 50.9933 51.5443 51.8660 52.4748 52.7215 53.1961 53.2376 53.4469 53.7415 54.2057 54.4146 55.2193 56.3983 60.1065 65.1753 66.3573 67.1290 67.4705 67.9922 68.1588 68.4433 69.1114 69.2759 69.7034 69.7634 69.8450 72.3359 73.4826 73.6447 73.9491 74.1567 74.7803 75.8087 76.6509 77.0775 80.1333 82.6938 88.2033 89.0065 89.6119 270.1956 686.5954 689.3212 689.8777 691.7303 692.5729 694.1316 695.2521 696.1798 698.5732 890.0708 891.6132 899.4725 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.749073 -0.389223 -0.416122 -0.350576 -0.812967 0.521240 0.513497 0.452601 0.438800 0.464317 -0.886976 0.447925 -0.876090 0.443463 0.461238 0.471051 -0.868943 0.475786 -0.902215 0.453283 -0.869004 0.426450 -0.892842 0.469516 0.435157 -0.896371 0.455810 0.447383 -0.837893 0.434019 0.438613 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2509 9.3892 9.4161 9.3506 8.8130 0.4788 0.4865 0.5474 0.5612 0.5357 8.8870 0.5521 8.8761 0.5565 0.5388 0.5289 8.8689 0.5242 8.9022 0.5467 8.8690 0.5736 8.8928 0.5305 0.5648 8.8964 0.5442 0.5526 8.8379 0.5660 0.5614 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7491 -0.3892 -0.4161 -0.3506 -0.8130 0.5212 0.5135 0.4526 0.4388 0.4643 -0.8870 0.4479 -0.8761 0.4435 0.4612 0.4711 -0.8689 0.4758 -0.9022 0.4533 -0.8690 0.4264 -0.8928 0.4695 0.4352 -0.8964 0.4558 0.4474 -0.8379 0.4340 0.4386 3.5888 1.0262 0.9953 1.0659 1.8172 0.7494 0.7600 0.8172 0.7905 0.8054 1.6847 0.8129 1.6846 0.7862 0.8104 0.8054 1.6861 0.7857 1.6654 0.8080 1.6706 0.7995 1.6783 0.8045 0.7934 1.6595 0.8161 0.8132 1.6989 0.7990 0.8153 3.5888 1.0262 0.9953 1.0659 1.8172 0.7494 0.7600 0.8172 0.7905 0.8054 1.6847 0.8129 1.6846 0.7862 0.8104 0.8054 1.6861 0.7857 1.6654 0.8080 1.6706 0.7995 1.6783 0.8045 0.7934 1.6595 0.8161 0.8132 1.6989 0.7990 0.8153 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8912 0.8486 1.0292 0.7370 0.5097 0.5128 0.2319 0.2382 0.6884 0.1278 0.7889 0.1437 0.6603 0.7188 0.6687 0.7826 0.6207 0.1395 0.1822 0.6820 0.7085 0.7980 0.5793 0.7894 0.2195 0.6745 0.7204 0.1410 0.7860 0.7432 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 18 9 20 10 11 10 14 12 13 12 15 14 22 15 20 16 17 18 19 20 21 22 23 22 24 23 25 25 26 25 27 26 28 28 29 28 30 -0.013202725 -1010.460050722312 4.10511 -4.12368 -0.01857 20.06677 -18.69951 1.36726 -0.48381 -0.08447 -0.56828 1.48077 3.76382 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3603,-1.7644,-.2022;-1.7331,-2.0169,-.2593;-.1357,-.8214,.828;.3801,-2.8903,.0072;.0473,-1.1657,-1.5217;1.0571,-1.1859,-1.7384;-.3995,-.275,-1.7873;1.2361,1.9303,.5314;-4.1605,.1902,-.3134;3.1979,.7756,.1708;-1.1101,1.0077,-2.0527;-1.9916,.8974,-1.6631;2.5081,-1.26,-1.9875;2.8014,-2.148,-1.7656;-.6996,1.7337,-1.5367;3.0551,-.6399,-1.4352;-3.2204,.3337,-.1903;-2.821,-.5448,-.0922;1.7529,1.2633,1.0243;1.23,.4548,.9292;3.8625,.3741,-.4311;4.3246,1.1002,-.8524;-.1138,2.8388,-.2812;-.8409,2.7278,.4116;-.0515,3.7762,-.4758;-1.9253,2.3528,1.4679;-1.4435,1.943,2.2157;-2.4715,1.656,1.0746;-.2437,1.1611,3.309;-.3521,.2116,3.21;.5994,1.3504,2.8773; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1088.8766171896 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 1.864e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.035 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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-11.3777 -10.9796 -10.7760 -10.6210 -10.6025 -10.4742 -10.4079 -10.2914 -10.0677 2.1654 2.9415 3.3371 3.5761 4.1021 5.0088 5.3060 5.7148 5.9979 6.2899 7.0846 7.3977 7.5427 7.8229 8.3628 8.5217 8.7914 9.0602 9.1431 9.5778 10.1931 10.7661 11.5765 12.9649 14.1927 14.9830 21.0186 21.7453 22.4974 22.7574 23.0131 23.1846 23.5294 23.8553 24.0796 24.2096 24.4265 24.7312 25.0815 25.2058 25.6137 25.6199 26.0670 26.2381 26.8183 26.9264 27.3435 27.4903 28.1254 28.6001 28.8896 29.2462 29.4607 29.6914 29.9135 30.3273 30.5630 30.9572 31.3388 31.4368 31.5758 31.9873 32.5189 32.6797 32.9117 33.0450 33.2499 33.3448 33.6641 33.8882 34.0581 34.3478 34.7888 35.0812 35.3519 35.7270 36.0985 36.5959 36.6014 36.9181 37.2660 37.8932 38.0318 38.8969 40.8502 40.9302 41.8979 42.4820 45.1354 45.8201 46.1058 46.8208 47.2004 47.4233 47.5930 47.6469 47.7432 47.8594 47.8930 47.9273 47.9993 48.0604 48.1667 48.2528 48.2844 48.3608 48.3898 48.4617 48.5368 48.7172 48.8816 48.9267 48.9611 49.0074 49.2059 49.6520 50.2327 51.0086 51.5534 51.8852 52.5254 52.7279 53.1868 53.2526 53.4649 53.7607 54.2112 54.4159 55.2151 56.3748 60.1613 65.1923 66.4159 67.1896 67.4833 68.0086 68.1795 68.4509 69.1235 69.2893 69.7100 69.7993 69.8627 72.3509 73.5472 73.6701 73.9510 74.1607 74.8092 75.7908 76.6732 77.1172 80.2276 82.7297 88.2262 89.0524 89.6682 270.2768 686.6060 689.3261 689.8900 691.7396 692.5877 694.1358 695.2485 696.1843 698.5835 890.1018 891.6268 899.4817 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.745664 -0.388744 -0.414873 -0.349368 -0.812079 0.521726 0.513713 0.452432 0.438750 0.463973 -0.887314 0.448021 -0.876488 0.443546 0.461272 0.470984 -0.869020 0.475763 -0.902196 0.453393 -0.868894 0.426450 -0.892978 0.469713 0.435063 -0.896466 0.455866 0.447528 -0.838162 0.433947 0.438781 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2543 9.3887 9.4149 9.3494 8.8121 0.4783 0.4863 0.5476 0.5613 0.5360 8.8873 0.5520 8.8765 0.5565 0.5387 0.5290 8.8690 0.5242 8.9022 0.5466 8.8689 0.5736 8.8930 0.5303 0.5649 8.8965 0.5441 0.5525 8.8382 0.5661 0.5612 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7457 -0.3887 -0.4149 -0.3494 -0.8121 0.5217 0.5137 0.4524 0.4387 0.4640 -0.8873 0.4480 -0.8765 0.4435 0.4613 0.4710 -0.8690 0.4758 -0.9022 0.4534 -0.8689 0.4264 -0.8930 0.4697 0.4351 -0.8965 0.4559 0.4475 -0.8382 0.4339 0.4388 3.5930 1.0266 0.9969 1.0667 1.8181 0.7489 0.7597 0.8174 0.7906 0.8058 1.6842 0.8129 1.6838 0.7862 0.8104 0.8054 1.6862 0.7857 1.6656 0.8079 1.6707 0.7995 1.6780 0.8044 0.7935 1.6594 0.8160 0.8131 1.6985 0.7990 0.8152 3.5930 1.0266 0.9969 1.0667 1.8181 0.7489 0.7597 0.8174 0.7906 0.8058 1.6842 0.8129 1.6838 0.7862 0.8104 0.8054 1.6862 0.7857 1.6656 0.8079 1.6707 0.7995 1.6780 0.8044 0.7935 1.6594 0.8160 0.8131 1.6985 0.7990 0.8152 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8909 0.8504 1.0307 0.7378 0.5101 0.5132 0.2309 0.2378 0.6884 0.1280 0.7889 0.1441 0.6603 0.7184 0.6690 0.7826 0.6208 0.1391 0.1821 0.6816 0.7081 0.7981 0.5792 0.7894 0.2194 0.6746 0.7202 0.1407 0.7861 0.7430 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 18 9 20 10 11 10 14 12 13 12 15 14 22 15 20 16 17 18 19 20 21 22 23 22 24 23 25 25 26 25 27 26 28 28 29 28 30 -0.013201657 -1010.460101895160 4.09586 -4.10996 -0.01410 20.03131 -18.67550 1.35581 -0.49220 -0.08794 -0.58013 1.47478 3.74858 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3614,-1.7636,-.1921;-1.7349,-2.0131,-.2502;-.1361,-.8214,.8385;.3769,-2.8905,.0175;.0483,-1.1653,-1.5106;1.0572,-1.1877,-1.731;-.3972,-.2747,-1.779;1.235,1.9325,.5376;-4.1614,.1936,-.3277;3.1972,.7757,.1649;-1.1044,1.0077,-2.0499;-1.9881,.8993,-1.6644;2.5054,-1.2589,-1.9939;2.8047,-2.1468,-1.7801;-.6959,1.7358,-1.5354;3.054,-.6401,-1.4417;-3.2212,.334,-.2007;-2.825,-.5458,-.099;1.7567,1.2622,1.0208;1.2291,.4556,.9328;3.8603,.3753,-.4393;4.322,1.1025,-.8592;-.1114,2.8404,-.2794;-.8422,2.7263,.4093;-.05,3.7782,-.4724;-1.9246,2.3472,1.4658;-1.4439,1.9363,2.2137;-2.4715,1.6518,1.0709;-.2456,1.1589,3.3121;-.3511,.2093,3.2109;.5974,1.3517,2.8818; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1088.9894844005 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 1.862e-02 Time for diagonalization 0.016 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 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.363,-1.7616,-.1683;-1.7376,-2.0098,-.229;-.1403,-.8188,.8627;.3741,-2.889,.0445;.0493,-1.1638,-1.4854;1.0564,-1.1919,-1.7159;-.3947,-.2737,-1.7609;1.2384,1.9314,.5335;-4.1625,.1988,-.3601;3.1926,.7732,.154;-1.0926,1.0095,-2.0456;-1.9791,.904,-1.6657;2.4988,-1.2553,-2.0088;2.8097,-2.1424,-1.8098;-.6848,1.7379,-1.5312;3.0494,-.6371,-1.4578;-3.223,.3354,-.2244;-2.83,-.5459,-.1182;1.7604,1.2625,1.0183;1.2301,.4566,.9396;3.8541,.3767,-.4553;4.3132,1.107,-.8731;-.1082,2.8451,-.275;-.8395,2.7251,.4122;-.0475,3.7841,-.4627;-1.9248,2.3349,1.4609;-1.4465,1.9218,2.209;-2.4708,1.6418,1.0607;-.2495,1.154,3.3164;-.3493,.204,3.2127;.5959,1.3519,2.8932; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1089.1777722391 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 1.858e-02 Time for diagonalization 0.016 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 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3614,-1.7592,-.159;-1.7376,-2.0038,-.2166;-.1344,-.8162,.8707;.3726,-2.8884,.0537;.0498,-1.1646,-1.4776;1.0553,-1.1976,-1.714;-.3917,-.2736,-1.7542;1.2403,1.9333,.5386;-4.1608,.2015,-.3769;3.1903,.7745,.147;-1.0893,1.008,-2.0438;-1.9771,.9046,-1.666;2.4957,-1.2557,-2.0134;2.8121,-2.1423,-1.8218;-.6828,1.7383,-1.5309;3.0465,-.6371,-1.463;-3.2221,.3381,-.2365;-2.8295,-.5424,-.1226;1.7644,1.2636,1.0202;1.2336,.4583,.9428;3.8514,.3777,-.4626;4.3067,1.1079,-.8842;-.1067,2.8442,-.2717;-.8379,2.7235,.4154;-.0461,3.7832,-.4584;-1.927,2.3314,1.4593;-1.4503,1.9181,2.2083;-2.4729,1.6393,1.0576;-.2543,1.1502,3.3183;-.3501,.1999,3.213;.5919,1.3518,2.8991; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1089.3787039554 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 1.857e-02 Time for diagonalization 0.015 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 0.029 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3614,-1.7592,-.159;-1.7376,-2.0038,-.2166;-.1344,-.8162,.8707;.3726,-2.8884,.0537;.0498,-1.1646,-1.4776;1.0553,-1.1976,-1.714;-.3917,-.2736,-1.7542;1.2403,1.9333,.5386;-4.1608,.2015,-.3769;3.1903,.7745,.147;-1.0893,1.008,-2.0438;-1.9771,.9046,-1.666;2.4957,-1.2557,-2.0134;2.8121,-2.1423,-1.8218;-.6828,1.7383,-1.5309;3.0465,-.6371,-1.463;-3.2221,.3381,-.2365;-2.8295,-.5424,-.1226;1.7644,1.2636,1.0202;1.2336,.4583,.9428;3.8514,.3777,-.4626;4.3067,1.1079,-.8842;-.1067,2.8442,-.2717;-.8379,2.7235,.4154;-.0461,3.7832,-.4584;-1.927,2.3314,1.4593;-1.4503,1.9181,2.2083;-2.4729,1.6393,1.0576;-.2543,1.1502,3.3183;-.3501,.1999,3.213;.5919,1.3518,2.8991; -1010.55737919 1089.37870396 -2099.93608315 -3571.27287154 1471.33678839 -2014.98628869 1004.42890950 2.00610145 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-11.6986 -11.5588 -11.3586 -10.9792 -10.7646 -10.6201 -10.5896 -10.4664 -10.4028 -10.2848 -10.0756 2.1734 2.9483 3.3373 3.5766 4.1057 5.0290 5.3214 5.7017 6.0004 6.2677 7.1084 7.4066 7.5593 7.8495 8.3784 8.5319 8.7945 9.0841 9.1642 9.5909 10.1770 10.8072 11.6054 12.9612 14.1734 14.9863 21.0596 21.7765 22.5038 22.7660 23.0171 23.1719 23.5364 23.8496 24.0844 24.1996 24.4080 24.7025 25.0581 25.1739 25.5976 25.6390 26.0507 26.2441 26.8077 26.9301 27.3380 27.4920 28.1760 28.6084 28.8835 29.2396 29.4489 29.6670 29.8944 30.3251 30.5809 30.9284 31.3647 31.4610 31.5804 31.9486 32.5568 32.6823 32.9146 33.0631 33.2428 33.2926 33.6725 33.9123 34.0684 34.3510 34.8243 35.1352 35.3427 35.7681 36.0903 36.5810 36.6050 37.0363 37.2878 37.9167 38.0228 38.9437 40.8780 41.0735 41.9470 42.5485 45.1423 45.8289 46.1223 46.8503 47.2200 47.4232 47.5935 47.6494 47.7407 47.8568 47.9122 47.9308 48.0028 48.0651 48.1715 48.2350 48.3019 48.3529 48.4000 48.4668 48.5464 48.7049 48.8833 48.9372 48.9729 49.0306 49.2212 49.6629 50.2427 50.9657 51.5546 51.8504 52.5448 52.7503 53.1999 53.2368 53.4727 53.7119 54.2057 54.4247 55.1733 56.3760 60.2030 65.1428 66.3681 67.1709 67.5098 68.0797 68.2563 68.5524 69.1705 69.2946 69.7265 69.8054 69.8713 72.3329 73.5909 73.7320 74.0011 74.1493 74.8693 75.8203 76.6891 77.2381 80.4246 82.6669 88.1935 89.0541 89.6677 270.2970 686.6173 689.3409 689.9111 691.7552 692.6120 694.1746 695.3228 696.1880 698.6159 890.0881 891.5852 899.4430 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.747585 -0.389807 -0.414563 -0.348902 -0.813175 0.521913 0.513409 0.452258 0.439018 0.464398 -0.888283 0.448713 -0.876395 0.442939 0.461277 0.471388 -0.869423 0.475816 -0.902998 0.453338 -0.869537 0.426227 -0.892982 0.469868 0.435066 -0.896473 0.456020 0.447629 -0.837093 0.435042 0.437726 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2524 9.3898 9.4146 9.3489 8.8132 0.4781 0.4866 0.5477 0.5610 0.5356 8.8883 0.5513 8.8764 0.5571 0.5387 0.5286 8.8694 0.5242 8.9030 0.5467 8.8695 0.5738 8.8930 0.5301 0.5649 8.8965 0.5440 0.5524 8.8371 0.5650 0.5623 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7476 -0.3898 -0.4146 -0.3489 -0.8132 0.5219 0.5134 0.4523 0.4390 0.4644 -0.8883 0.4487 -0.8764 0.4429 0.4613 0.4714 -0.8694 0.4758 -0.9030 0.4533 -0.8695 0.4262 -0.8930 0.4699 0.4351 -0.8965 0.4560 0.4476 -0.8371 0.4350 0.4377 3.5901 1.0253 0.9977 1.0672 1.8155 0.7492 0.7600 0.8177 0.7904 0.8057 1.6835 0.8129 1.6838 0.7864 0.8104 0.8049 1.6866 0.7859 1.6632 0.8081 1.6700 0.7996 1.6781 0.8040 0.7935 1.6589 0.8158 0.8129 1.6997 0.7987 0.8152 3.5901 1.0253 0.9977 1.0672 1.8155 0.7492 0.7600 0.8177 0.7904 0.8057 1.6835 0.8129 1.6838 0.7864 0.8104 0.8049 1.6866 0.7859 1.6632 0.8081 1.6700 0.7996 1.6781 0.8040 0.7935 1.6589 0.8158 0.8129 1.6997 0.7987 0.8152 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.8877 0.8498 1.0316 0.7388 0.5080 0.5115 0.2326 0.2397 0.6883 0.1282 0.7886 0.1457 0.6587 0.7157 0.6692 0.7834 0.6196 0.1389 0.1827 0.6800 0.7080 0.7982 0.5793 0.7893 0.2188 0.6745 0.7205 0.1405 0.7844 0.7464 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 18 9 20 10 11 10 14 12 13 12 15 14 22 15 20 16 17 18 19 20 21 22 23 22 24 23 25 25 26 25 27 26 28 28 29 28 30 -0.013213582 -1010.460068605088 4.12176 -4.13660 -0.01484 19.98384 -18.62760 1.35624 -0.89512 0.26870 -0.62642 1.49399 3.79742 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3595,-1.7573,-.1582;-1.7358,-2.0034,-.2131;-.1322,-.8114,.8688;.3757,-2.8854,.0564;.0495,-1.1652,-1.4787;1.055,-1.1967,-1.7139;-.3933,-.275,-1.7558;1.2427,1.9337,.5406;-4.1578,.2018,-.3816;3.1909,.7749,.1459;-1.0896,1.0072,-2.0442;-1.977,.9039,-1.6652;2.4945,-1.2578,-2.0142;2.8097,-2.1444,-1.8226;-.6821,1.7362,-1.5304;3.0455,-.6393,-1.4636;-3.2197,.3392,-.2384;-2.8266,-.541,-.124;1.7672,1.2649,1.0229;1.2367,.4593,.9461;3.8498,.378,-.4661;4.3029,1.1081,-.8902;-.1061,2.8424,-.2697;-.8376,2.7223,.417;-.0459,3.7814,-.4567;-1.9287,2.3326,1.4602;-1.4536,1.9178,2.2093;-2.4756,1.6419,1.0575;-.2574,1.1485,3.3186;-.3529,.1984,3.2122;.5898,1.3505,2.9018; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1089.5041605503 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 1.857e-02 Time for diagonalization 0.016 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 0.057 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 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CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1089.5041605503 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 1.857e-02 Time for diagonalization 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.079 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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