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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8213,-.216,-.2112;-3.0623,-.8521,-.1112;-1.4666,-.0868,-1.5705;-1.9069,1.0794,.337;-.8056,-1.002,.504;-1.2388,-1.7457,.9247;1.9762,-.1706,2.0118;1.046,1.6778,1.1752;3.7329,-.0069,.6597;1.287,.9144,-1.9388;.3619,.6845,-2.0884;1.7021,-1.5936,-.848;1.6775,-.7552,-1.3552;1.2466,1.4508,-1.1199;.8337,-1.5864,-.4127;.8288,2.296,.4463;-.1273,2.1942,.3685;1.1597,.2728,2.3038;.4465,-.1831,1.8308;3.4414,-.8351,1.0466;2.857,-1.2256,.3506; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 662.9176477688 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 2.188e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.021 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8213,-.216,-.2112;-3.0623,-.8521,-.1112;-1.4666,-.0868,-1.5705;-1.9069,1.0794,.337;-.8056,-1.002,.504;-1.2388,-1.7457,.9247;1.9762,-.1706,2.0118;1.046,1.6778,1.1752;3.7329,-.0069,.6597;1.287,.9144,-1.9388;.3619,.6845,-2.0884;1.7021,-1.5936,-.848;1.6775,-.7552,-1.3552;1.2466,1.4508,-1.1199;.8337,-1.5864,-.4127;.8288,2.296,.4463;-.1273,2.1942,.3685;1.1597,.2728,2.3038;.4465,-.1831,1.8308;3.4414,-.8351,1.0466;2.857,-1.2256,.3506; -781.18357442 662.91764777 -1444.10122219 -2418.90388111 974.80265892 -1557.75298773 776.56941331 2.00594172 45.999978350095 45.999978350095 91.999956700190 -49.182856565881 -4.181490957416 -53.364347523297 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 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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 -677.4632 -677.4234 -677.3331 -526.6992 -526.4287 -526.3539 -526.3396 -526.3319 -526.2930 -187.8885 -31.3619 -30.0808 -30.0522 -26.8987 -26.5505 -26.4246 -26.2294 -25.9687 -25.9435 -13.1970 -12.5570 -12.2569 -12.1929 -12.1274 -12.0155 -11.6563 -11.0429 -10.9144 -9.6191 -9.1799 -9.0273 -8.7351 -8.7138 -8.5412 -8.4121 -8.3209 -7.8541 -7.6937 -7.3018 -7.0060 -6.5649 -6.2738 -6.2518 -6.1486 -6.1099 -6.0359 6.2715 7.3701 8.1091 8.8042 9.2540 10.3133 10.8052 11.4641 11.5354 11.6704 12.3884 12.6215 12.7280 12.8907 14.4472 16.3762 17.0160 18.0854 19.0478 25.4004 26.5895 27.0027 27.5029 28.2891 28.6644 29.1532 29.3142 29.7620 30.0362 30.4706 30.7526 31.0641 31.6540 32.2081 32.3804 32.4411 32.8099 33.8245 34.3122 34.6355 34.6823 34.9221 35.4557 35.7192 36.0480 36.5447 36.6047 37.0458 37.2001 37.8192 38.0711 38.6270 38.9916 39.0924 39.3673 40.3566 40.5212 41.1802 41.3083 41.7633 41.9691 42.7914 44.2976 46.0849 46.2661 48.9322 49.8836 50.0052 51.1067 51.4455 51.7784 51.8596 51.9190 52.2180 52.3722 52.4864 52.5744 52.6507 52.6784 52.9084 53.0098 53.0825 53.1930 53.2074 54.3056 54.6703 55.0769 55.2312 55.9508 56.1980 56.9792 57.2378 58.1028 58.3185 58.9116 60.9997 66.0564 68.8130 70.6677 70.9233 71.4788 71.7311 72.7172 73.0578 73.8320 75.1843 76.6396 77.1765 77.4849 78.2907 78.5664 78.9550 87.7630 91.5792 92.6302 93.1513 274.6137 692.5696 693.2223 697.0992 697.9993 698.4293 699.3664 894.0925 894.7825 902.5210 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.707974 -0.409367 -0.412268 -0.411314 -0.753527 0.421969 0.428162 0.435817 0.401472 -0.899524 0.438270 -0.909957 0.436236 0.436749 0.442866 -0.898676 0.437158 -0.902666 0.438254 -0.875289 0.447660 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2920 9.4094 9.4123 9.4113 8.7535 0.5780 0.5718 0.5642 0.5985 8.8995 0.5617 8.9100 0.5638 0.5633 0.5571 8.8987 0.5628 8.9027 0.5617 8.8753 0.5523 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.7080 -0.4094 -0.4123 -0.4113 -0.7535 0.4220 0.4282 0.4358 0.4015 -0.8995 0.4383 -0.9100 0.4362 0.4367 0.4429 -0.8987 0.4372 -0.9027 0.4383 -0.8753 0.4477 3.6544 0.9895 0.9927 0.9931 1.8739 0.8003 0.8423 0.8389 0.8187 1.6386 0.8157 1.6369 0.8369 0.8374 0.8202 1.6384 0.8148 1.6317 0.8234 1.6394 0.8294 3.6544 0.9895 0.9927 0.9931 1.8739 0.8003 0.8423 0.8389 0.8187 1.6386 0.8157 1.6369 0.8369 0.8374 0.8202 1.6384 0.8148 1.6317 0.8234 1.6394 0.8294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9489 0.8878 0.8949 0.8568 0.7879 0.7060 0.1364 0.6852 0.1565 0.8172 0.7466 0.1521 0.6897 0.6862 0.7198 0.1761 0.1491 0.7522 0.7236 0.6528 0 1 0 2 0 3 0 4 4 5 6 17 6 19 7 15 7 17 8 19 9 10 9 12 9 13 11 12 11 14 11 20 13 15 15 16 17 18 19 20 -0.008412150 -781.114027713365 19.75673 -19.73537 0.02137 0.28766 -0.63177 -0.34411 3.67689 -3.51310 0.16379 0.38170 0.97021 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8219,-.2176,-.211;-3.0635,-.8516,-.1111;-1.4662,-.0902,-1.5704;-1.9068,1.0793,.3345;-.8057,-1.0029,.506;-1.2381,-1.7463,.9275;1.9759,-.1665,2.0137;1.0514,1.678,1.1709;3.7372,-.0116,.6611;1.2867,.9152,-1.9385;.3616,.6869,-2.0895;1.7016,-1.5915,-.8465;1.6804,-.7536,-1.3542;1.2461,1.4501,-1.1187;.8325,-1.5818,-.4132;.8279,2.2982,.4457;-.1277,2.1919,.3716;1.1567,.2743,2.3024;.4467,-.1877,1.8298;3.4353,-.836,1.0479;2.8586,-1.226,.3452; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 663.0145702424 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 2.189e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.022 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8219,-.2176,-.211;-3.0635,-.8516,-.1111;-1.4662,-.0902,-1.5704;-1.9068,1.0793,.3345;-.8057,-1.0029,.506;-1.2381,-1.7463,.9275;1.9759,-.1665,2.0137;1.0514,1.678,1.1709;3.7372,-.0116,.6611;1.2867,.9152,-1.9385;.3616,.6869,-2.0895;1.7016,-1.5915,-.8465;1.6804,-.7536,-1.3542;1.2461,1.4501,-1.1187;.8325,-1.5818,-.4132;.8279,2.2982,.4457;-.1277,2.1919,.3716;1.1567,.2743,2.3024;.4467,-.1877,1.8298;3.4353,-.836,1.0479;2.8586,-1.226,.3452; -781.18361563 663.01457024 -1444.19818588 -2419.10910073 974.91091485 -1557.75384423 776.57022859 2.00594072 45.999976594329 45.999976594329 91.999953188658 -49.183095045006 -4.181568985169 -53.364664030174 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 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7.3703 8.1135 8.8139 9.2683 10.3217 10.8086 11.4809 11.5377 11.6725 12.3934 12.6284 12.7318 12.8998 14.4489 16.3661 17.0129 18.0922 19.0466 25.4016 26.5825 27.0059 27.4955 28.2833 28.6602 29.1691 29.3054 29.7662 30.0396 30.4740 30.7541 31.0696 31.6623 32.2149 32.3852 32.4462 32.8197 33.8256 34.3205 34.6468 34.7029 34.9341 35.4655 35.7343 36.0519 36.5593 36.6053 37.0469 37.2025 37.8289 38.0686 38.6287 38.9992 39.0910 39.3708 40.3645 40.5177 41.1782 41.3130 41.7682 41.9789 42.7767 44.3070 46.1011 46.2643 48.9149 49.8962 50.0164 51.1092 51.4549 51.7804 51.8581 51.9228 52.2220 52.3707 52.4868 52.5782 52.6468 52.6961 52.9075 52.9996 53.0870 53.2012 53.2160 54.3161 54.6751 55.0667 55.2275 55.9568 56.2178 56.9769 57.2456 58.1034 58.3257 58.9166 60.9984 66.0311 68.8184 70.6509 70.9261 71.4847 71.7405 72.7537 73.0613 73.8186 75.1725 76.6527 77.2172 77.5422 78.2953 78.5167 78.9871 87.7520 91.5691 92.6349 93.1601 274.6022 692.5852 693.2336 697.1020 698.0072 698.4408 699.3751 894.0937 894.7885 902.5195 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.708526 -0.408897 -0.412430 -0.411394 -0.753976 0.421950 0.428525 0.435704 0.401173 -0.899524 0.438243 -0.910212 0.436243 0.436666 0.443320 -0.898745 0.437277 -0.903012 0.438163 -0.875546 0.447945 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2915 9.4089 9.4124 9.4114 8.7540 0.5780 0.5715 0.5643 0.5988 8.8995 0.5618 8.9102 0.5638 0.5633 0.5567 8.8987 0.5627 8.9030 0.5618 8.8755 0.5521 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.7085 -0.4089 -0.4124 -0.4114 -0.7540 0.4220 0.4285 0.4357 0.4012 -0.8995 0.4382 -0.9102 0.4362 0.4367 0.4433 -0.8987 0.4373 -0.9030 0.4382 -0.8755 0.4479 3.6536 0.9902 0.9924 0.9930 1.8735 0.8003 0.8419 0.8390 0.8188 1.6386 0.8157 1.6368 0.8369 0.8375 0.8199 1.6384 0.8148 1.6316 0.8236 1.6390 0.8290 3.6536 0.9902 0.9924 0.9930 1.8735 0.8003 0.8419 0.8390 0.8188 1.6386 0.8157 1.6368 0.8369 0.8375 0.8199 1.6384 0.8148 1.6316 0.8236 1.6390 0.8290 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9496 0.8878 0.8946 0.8557 0.7880 0.7058 0.1362 0.6852 0.1566 0.8174 0.7469 0.1520 0.6895 0.6862 0.7193 0.1764 0.1495 0.7519 0.7235 0.6522 0 1 0 2 0 3 0 4 4 5 6 17 6 19 7 15 7 17 8 19 9 10 9 12 9 13 11 12 11 14 11 20 13 15 15 16 17 18 19 20 -0.008413862 -781.114045056225 19.77667 -19.73620 0.04048 0.29137 -0.64512 -0.35375 3.67785 -3.51782 0.16004 0.39037 0.99223 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8225,-.2199,-.2109;-3.0642,-.8524,-.1102;-1.4658,-.0953,-1.5704;-1.907,1.0786,.3318;-.8054,-1.0041,.5081;-1.2364,-1.7475,.9307;1.9754,-.1687,2.0108;1.0508,1.6788,1.1726;3.739,-.0165,.658;1.2875,.9173,-1.9387;.3629,.6885,-2.0912;1.7028,-1.5873,-.8455;1.681,-.7506,-1.3547;1.2449,1.4532,-1.1196;.8331,-1.5779,-.4134;.8293,2.2972,.4454;-.1264,2.193,.3721;1.1578,.274,2.3013;.4463,-.185,1.8276;3.4355,-.8383,1.0483;2.85,-1.2263,.3511; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 663.0295029647 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 2.191e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8225,-.2199,-.2109;-3.0642,-.8524,-.1102;-1.4658,-.0953,-1.5704;-1.907,1.0786,.3318;-.8054,-1.0041,.5081;-1.2364,-1.7475,.9307;1.9754,-.1687,2.0108;1.0508,1.6788,1.1726;3.739,-.0165,.658;1.2875,.9173,-1.9387;.3629,.6885,-2.0912;1.7028,-1.5873,-.8455;1.681,-.7506,-1.3547;1.2449,1.4532,-1.1196;.8331,-1.5779,-.4134;.8293,2.2972,.4454;-.1264,2.193,.3721;1.1578,.274,2.3013;.4463,-.185,1.8276;3.4355,-.8383,1.0483;2.85,-1.2263,.3511; -781.18362539 663.02950296 -1444.21312836 -2419.13567673 974.92254838 -1557.75537905 776.57175366 2.00593876 45.999977397856 45.999977397856 91.999954795713 -49.183305726011 -4.181622899256 -53.364928625267 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 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8.1090 8.8111 9.2726 10.3234 10.8109 11.4878 11.5358 11.6710 12.3953 12.6307 12.7341 12.9171 14.4494 16.3496 17.0073 18.0958 19.0418 25.3910 26.5773 26.9968 27.4971 28.2872 28.6586 29.1623 29.3098 29.7672 30.0457 30.4723 30.7502 31.0700 31.6726 32.2182 32.3896 32.4400 32.8290 33.8228 34.3392 34.6434 34.7064 34.9361 35.4691 35.7366 36.0521 36.5619 36.6093 37.0451 37.2013 37.8367 38.0604 38.6391 39.0077 39.0927 39.3686 40.3674 40.5212 41.1839 41.3139 41.7690 41.9797 42.7756 44.3071 46.0882 46.2437 48.9019 49.8991 50.0195 51.1144 51.4520 51.7840 51.8568 51.9181 52.2226 52.3714 52.4971 52.5661 52.6451 52.6938 52.9096 53.0130 53.0855 53.1971 53.2156 54.3157 54.6771 55.0553 55.2189 55.9643 56.2243 56.9713 57.2313 58.1019 58.3257 58.9128 60.9977 65.9961 68.8181 70.6343 70.9362 71.5005 71.7592 72.7637 73.0682 73.8012 75.1564 76.6610 77.2133 77.5247 78.3345 78.5918 79.0199 87.7251 91.5585 92.6377 93.1548 274.5832 692.6002 693.2332 697.1135 698.0171 698.4455 699.3958 894.0867 894.7921 902.5176 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.709007 -0.408326 -0.412577 -0.411667 -0.754598 0.421928 0.428414 0.435857 0.401168 -0.899509 0.438047 -0.910187 0.436503 0.436968 0.443498 -0.898656 0.437112 -0.903233 0.438133 -0.875909 0.448027 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2910 9.4083 9.4126 9.4117 8.7546 0.5781 0.5716 0.5641 0.5988 8.8995 0.5620 8.9102 0.5635 0.5630 0.5565 8.8987 0.5629 8.9032 0.5619 8.8759 0.5520 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.7090 -0.4083 -0.4126 -0.4117 -0.7546 0.4219 0.4284 0.4359 0.4012 -0.8995 0.4380 -0.9102 0.4365 0.4370 0.4435 -0.8987 0.4371 -0.9032 0.4381 -0.8759 0.4480 3.6530 0.9910 0.9921 0.9926 1.8727 0.8003 0.8421 0.8389 0.8188 1.6386 0.8157 1.6371 0.8367 0.8373 0.8198 1.6386 0.8148 1.6314 0.8236 1.6386 0.8290 3.6530 0.9910 0.9921 0.9926 1.8727 0.8003 0.8421 0.8389 0.8188 1.6386 0.8157 1.6371 0.8367 0.8373 0.8198 1.6386 0.8148 1.6314 0.8236 1.6386 0.8290 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9505 0.8879 0.8944 0.8544 0.7880 0.7055 0.1368 0.6850 0.1568 0.8175 0.7473 0.1521 0.6891 0.6860 0.7190 0.1772 0.1496 0.7522 0.7232 0.6512 0 1 0 2 0 3 0 4 4 5 6 17 6 19 7 15 7 17 8 19 9 10 9 12 9 13 11 12 11 14 11 20 13 15 15 16 17 18 19 20 -0.008415577 -781.114060241101 19.77162 -19.74307 0.02856 0.31079 -0.66090 -0.35011 3.67928 -3.52342 0.15585 0.38430 0.97681 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8226,-.2215,-.2107;-3.0636,-.8544,-.1085;-1.4654,-.0993,-1.5702;-1.907,1.0775,.331;-.8052,-1.0045,.5095;-1.235,-1.7483,.9328;1.9751,-.1681,2.0092;1.0496,1.6787,1.1722;3.7427,-.0215,.6621;1.2883,.9207,-1.9399;.3641,.6901,-2.092;1.7013,-1.5848,-.8455;1.6793,-.7471,-1.3532;1.2456,1.4549,-1.1195;.8322,-1.5762,-.4119;.8297,2.2976,.4448;-.1261,2.1937,.3702;1.1577,.2748,2.3004;.4459,-.183,1.826;3.4325,-.8424,1.0493;2.8492,-1.2263,.3473; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 663.0691829594 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 2.191e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.018 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8226,-.2215,-.2107;-3.0636,-.8544,-.1085;-1.4654,-.0993,-1.5702;-1.907,1.0775,.331;-.8052,-1.0045,.5095;-1.235,-1.7483,.9328;1.9751,-.1681,2.0092;1.0496,1.6787,1.1722;3.7427,-.0215,.6621;1.2883,.9207,-1.9399;.3641,.6901,-2.092;1.7013,-1.5848,-.8455;1.6793,-.7471,-1.3532;1.2456,1.4549,-1.1195;.8322,-1.5762,-.4119;.8297,2.2976,.4448;-.1261,2.1937,.3702;1.1577,.2748,2.3004;.4459,-.183,1.826;3.4325,-.8424,1.0493;2.8492,-1.2263,.3473; -781.18365693 663.06918296 -1444.25283989 -2419.21547068 974.96263079 -1557.75356556 776.56990863 2.00594119 45.999975357775 45.999975357775 91.999950715551 -49.183086066100 -4.181658929561 -53.364744995661 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 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902.5283 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.709072 -0.408038 -0.412549 -0.411708 -0.754793 0.421897 0.428491 0.435899 0.400911 -0.899250 0.437895 -0.910305 0.436423 0.436990 0.443736 -0.898633 0.437004 -0.903458 0.438169 -0.875858 0.448106 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2909 9.4080 9.4125 9.4117 8.7548 0.5781 0.5715 0.5641 0.5991 8.8993 0.5621 8.9103 0.5636 0.5630 0.5563 8.8986 0.5630 8.9035 0.5618 8.8759 0.5519 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.7091 -0.4080 -0.4125 -0.4117 -0.7548 0.4219 0.4285 0.4359 0.4009 -0.8993 0.4379 -0.9103 0.4364 0.4370 0.4437 -0.8986 0.4370 -0.9035 0.4382 -0.8759 0.4481 3.6529 0.9914 0.9921 0.9925 1.8725 0.8003 0.8421 0.8389 0.8190 1.6389 0.8157 1.6371 0.8369 0.8373 0.8196 1.6386 0.8149 1.6313 0.8237 1.6386 0.8288 3.6529 0.9914 0.9921 0.9925 1.8725 0.8003 0.8421 0.8389 0.8190 1.6389 0.8157 1.6371 0.8369 0.8373 0.8196 1.6386 0.8149 1.6313 0.8237 1.6386 0.8288 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9509 0.8882 0.8945 0.8536 0.7880 0.7052 0.1371 0.6846 0.1572 0.8176 0.7477 0.1524 0.6888 0.6858 0.7185 0.1777 0.1499 0.7524 0.7230 0.6506 0 1 0 2 0 3 0 4 4 5 6 17 6 19 7 15 7 17 8 19 9 10 9 12 9 13 11 12 11 14 11 20 13 15 15 16 17 18 19 20 -0.008416650 -781.114070682508 19.77358 -19.74211 0.03147 0.32851 -0.67671 -0.34820 3.67680 -3.52232 0.15448 0.38223 0.97155 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8218,-.2245,-.2099;-3.0615,-.8586,-.106;-1.464,-.1053,-1.5693;-1.9067,1.0752,.3296;-.8035,-1.0051,.5123;-1.2314,-1.7496,.9366;1.9744,-.1671,2.0075;1.0516,1.6792,1.1678;3.7488,-.0314,.6669;1.2896,.9251,-1.9405;.3654,.6961,-2.0952;1.6991,-1.5797,-.8448;1.6773,-.7418,-1.3528;1.2461,1.46,-1.1204;.8292,-1.5726,-.4122;.8287,2.2999,.4425;-.1271,2.1938,.3691;1.157,.2783,2.2962;.4447,-.184,1.8269;3.4281,-.8494,1.0523;2.8446,-1.2279,.3466; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 663.2398736057 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 2.190e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.021 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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7.3761 8.0969 8.8171 9.2903 10.3271 10.8091 11.5127 11.5386 11.6823 12.4070 12.6387 12.7448 12.9416 14.4553 16.3396 17.0204 18.1094 19.0492 25.3913 26.5739 26.9937 27.5041 28.2908 28.6521 29.1610 29.3043 29.7697 30.0474 30.4715 30.7469 31.0751 31.6912 32.2208 32.4036 32.4365 32.8395 33.8194 34.3641 34.6413 34.7296 34.9546 35.4835 35.7514 36.0590 36.5765 36.6150 37.0522 37.2084 37.8441 38.0509 38.6423 39.0153 39.1031 39.3647 40.3708 40.5192 41.2044 41.3135 41.7766 41.9702 42.7807 44.3162 46.1065 46.2066 48.9343 49.8878 50.0046 51.1251 51.4569 51.7981 51.8637 51.9269 52.2314 52.3756 52.5083 52.5701 52.6469 52.7063 52.9127 53.0202 53.0825 53.1940 53.2120 54.3326 54.6817 55.0741 55.2311 55.9819 56.2432 56.9712 57.2277 58.0991 58.3252 58.9081 60.9962 65.9717 68.8208 70.6597 70.9526 71.5288 71.7970 72.8038 73.0754 73.7915 75.1524 76.6895 77.2378 77.5713 78.3637 78.5989 79.0665 87.7183 91.5940 92.6475 93.1435 274.5899 692.6212 693.2364 697.1392 698.0473 698.4726 699.4449 894.0885 894.8036 902.5445 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.708953 -0.407701 -0.412508 -0.411632 -0.754975 0.421778 0.428638 0.436192 0.400625 -0.899106 0.437632 -0.910707 0.436596 0.437215 0.444200 -0.898771 0.436896 -0.903861 0.438303 -0.876099 0.448331 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2910 9.4077 9.4125 9.4116 8.7550 0.5782 0.5714 0.5638 0.5994 8.8991 0.5624 8.9107 0.5634 0.5628 0.5558 8.8988 0.5631 8.9039 0.5617 8.8761 0.5517 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.7090 -0.4077 -0.4125 -0.4116 -0.7550 0.4218 0.4286 0.4362 0.4006 -0.8991 0.4376 -0.9107 0.4366 0.4372 0.4442 -0.8988 0.4369 -0.9039 0.4383 -0.8761 0.4483 3.6531 0.9918 0.9920 0.9926 1.8723 0.8004 0.8421 0.8387 0.8191 1.6390 0.8157 1.6369 0.8367 0.8371 0.8193 1.6387 0.8150 1.6311 0.8236 1.6383 0.8286 3.6531 0.9918 0.9920 0.9926 1.8723 0.8004 0.8421 0.8387 0.8191 1.6390 0.8157 1.6369 0.8367 0.8371 0.8193 1.6387 0.8150 1.6311 0.8236 1.6383 0.8286 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9514 0.8889 0.8946 0.8525 0.7881 0.7047 0.1375 0.6840 0.1575 0.8179 0.7484 0.1526 0.6881 0.6854 0.7176 0.1785 0.1504 0.7525 0.7227 0.6495 0 1 0 2 0 3 0 4 4 5 6 17 6 19 7 15 7 17 8 19 9 10 9 12 9 13 11 12 11 14 11 20 13 15 15 16 17 18 19 20 -0.008418782 -781.114086991849 19.77025 -19.73446 0.03580 0.35511 -0.70565 -0.35054 3.67076 -3.51784 0.15293 0.38412 0.97635 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8206,-.227,-.2085;-3.0598,-.8624,-.1054;-1.4628,-.1074,-1.5676;-1.9074,1.0728,.33;-.8019,-1.0062,.5144;-1.2292,-1.7513,.9382;1.9742,-.1663,2.0064;1.0514,1.6791,1.1653;3.7518,-.039,.6702;1.2898,.9284,-1.9419;.3658,.6997,-2.0975;1.6971,-1.5766,-.8457;1.6775,-.7373,-1.3516;1.246,1.4619,-1.1207;.8272,-1.5686,-.4129;.828,2.3008,.4406;-.1278,2.1951,.368;1.1577,.2808,2.2946;.4446,-.1799,1.8251;3.4257,-.8553,1.0545;2.8412,-1.2304,.3476; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 663.3224875995 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 2.189e-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 0.023 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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902.5482 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.708733 -0.407801 -0.412375 -0.411547 -0.755096 0.421947 0.428643 0.436212 0.400590 -0.898966 0.437496 -0.910925 0.436476 0.437289 0.444499 -0.898691 0.436839 -0.903988 0.438498 -0.876188 0.448357 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2913 9.4078 9.4124 9.4115 8.7551 0.5781 0.5714 0.5638 0.5994 8.8990 0.5625 8.9109 0.5635 0.5627 0.5555 8.8987 0.5632 8.9040 0.5615 8.8762 0.5516 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.7087 -0.4078 -0.4124 -0.4115 -0.7551 0.4219 0.4286 0.4362 0.4006 -0.8990 0.4375 -0.9109 0.4365 0.4373 0.4445 -0.8987 0.4368 -0.9040 0.4385 -0.8762 0.4484 3.6534 0.9917 0.9920 0.9926 1.8723 0.8003 0.8421 0.8387 0.8191 1.6392 0.8157 1.6368 0.8369 0.8371 0.8191 1.6388 0.8149 1.6311 0.8234 1.6382 0.8286 3.6534 0.9917 0.9920 0.9926 1.8723 0.8003 0.8421 0.8387 0.8191 1.6392 0.8157 1.6368 0.8369 0.8371 0.8191 1.6388 0.8149 1.6311 0.8234 1.6382 0.8286 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9513 0.8894 0.8949 0.8521 0.7880 0.7045 0.1377 0.6836 0.1580 0.8179 0.7488 0.1528 0.6878 0.6853 0.7171 0.1788 0.1507 0.7527 0.7224 0.6491 0 1 0 2 0 3 0 4 4 5 6 17 6 19 7 15 7 17 8 19 9 10 9 12 9 13 11 12 11 14 11 20 13 15 15 16 17 18 19 20 -0.008420644 -781.114096766782 19.76617 -19.72706 0.03911 0.37772 -0.72494 -0.34721 3.66326 -3.50926 0.15401 0.38185 0.97058 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8194,-.2289,-.207;-3.058,-.8668,-.1053;-1.4618,-.1071,-1.5657;-1.9089,1.0701,.3325;-.8002,-1.0071,.5157;-1.2271,-1.753,.9383;1.9744,-.1657,2.0064;1.0493,1.6816,1.1652;3.7546,-.0465,.6741;1.2908,.9314,-1.9431;.3676,.7006,-2.0998;1.6953,-1.5736,-.8463;1.6751,-.7351,-1.3534;1.2444,1.4656,-1.1225;.8254,-1.5656,-.4136;.8275,2.3011,.4383;-.1285,2.1976,.3659;1.1588,.2842,2.2927;.4448,-.1768,1.8246;3.4243,-.8613,1.0572;2.8402,-1.2339,.349; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 663.3651137397 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 2.190e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.020 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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7.3802 8.0894 8.8162 9.3047 10.3310 10.8170 11.5210 11.5432 11.6876 12.4168 12.6440 12.7612 12.9479 14.4644 16.3516 17.0316 18.1031 19.0590 25.3913 26.5684 26.9916 27.5072 28.2957 28.6542 29.1523 29.3085 29.7758 30.0542 30.4750 30.7444 31.0774 31.6959 32.2172 32.4113 32.4302 32.8420 33.8152 34.3781 34.6448 34.7393 34.9633 35.5012 35.7522 36.0647 36.5858 36.6162 37.0609 37.2077 37.8504 38.0469 38.6453 39.0223 39.1182 39.3722 40.3742 40.5160 41.2156 41.3179 41.7821 41.9737 42.7904 44.3130 46.0943 46.1795 48.9279 49.9060 50.0232 51.1302 51.4570 51.8009 51.8657 51.9273 52.2319 52.3790 52.5129 52.5714 52.6514 52.6998 52.9132 53.0213 53.0893 53.1938 53.2209 54.3440 54.6888 55.0669 55.2193 55.9853 56.2677 56.9703 57.2198 58.1005 58.3355 58.9019 60.9974 65.9962 68.8207 70.6647 70.9711 71.5477 71.8275 72.8217 73.1063 73.8040 75.1647 76.6857 77.2560 77.5842 78.4031 78.6370 79.0828 87.7191 91.5806 92.6474 93.1644 274.5930 692.6397 693.2324 697.1447 698.0643 698.4847 699.4728 894.1078 894.8007 902.5483 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.708569 -0.408274 -0.412275 -0.411476 -0.755016 0.422078 0.428730 0.436545 0.400645 -0.898990 0.437200 -0.911303 0.436431 0.437577 0.444695 -0.898667 0.436700 -0.904150 0.438715 -0.876226 0.448494 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2914 9.4083 9.4123 9.4115 8.7550 0.5779 0.5713 0.5635 0.5994 8.8990 0.5628 8.9113 0.5636 0.5624 0.5553 8.8987 0.5633 8.9042 0.5613 8.8762 0.5515 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.7086 -0.4083 -0.4123 -0.4115 -0.7550 0.4221 0.4287 0.4365 0.4006 -0.8990 0.4372 -0.9113 0.4364 0.4376 0.4447 -0.8987 0.4367 -0.9042 0.4387 -0.8762 0.4485 3.6537 0.9910 0.9921 0.9926 1.8725 0.8002 0.8421 0.8384 0.8191 1.6391 0.8158 1.6363 0.8369 0.8368 0.8190 1.6389 0.8149 1.6311 0.8232 1.6382 0.8285 3.6537 0.9910 0.9921 0.9926 1.8725 0.8002 0.8421 0.8384 0.8191 1.6391 0.8158 1.6363 0.8369 0.8368 0.8190 1.6389 0.8149 1.6311 0.8232 1.6382 0.8285 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9507 0.8898 0.8954 0.8522 0.7879 0.7044 0.1378 0.6831 0.1582 0.8179 0.7492 0.1527 0.6874 0.6855 0.7166 0.1786 0.1508 0.7531 0.7223 0.6493 0 1 0 2 0 3 0 4 4 5 6 17 6 19 7 15 7 17 8 19 9 10 9 12 9 13 11 12 11 14 11 20 13 15 15 16 17 18 19 20 -0.008419053 -781.114102918566 19.76037 -19.71924 0.04113 0.39479 -0.73936 -0.34457 3.65152 -3.49552 0.15600 0.38047 0.96707 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8197,-.2284,-.207;-3.0582,-.867,-.1055;-1.4621,-.1057,-1.5658;-1.9093,1.0701,.3339;-.8004,-1.0069,.5149;-1.2272,-1.753,.9372;1.9744,-.1651,2.0064;1.0504,1.6818,1.1635;3.7546,-.047,.6737;1.2902,.9316,-1.9436;.367,.7005,-2.0994;1.6958,-1.5743,-.8471;1.6761,-.7351,-1.3528;1.2444,1.465,-1.1224;.8263,-1.5658,-.4136;.8265,2.3025,.4382;-.1292,2.1967,.3661;1.1588,.2849,2.2925;.4449,-.1777,1.8258;3.4255,-.8619,1.0575;2.8397,-1.2343,.3508; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 663.2710388263 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 2.190e-02 Time for diagonalization 0.018 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 0.034 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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902.5450 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.708829 -0.408405 -0.412329 -0.411476 -0.755008 0.422068 0.428577 0.436468 0.400687 -0.898940 0.437251 -0.911129 0.436324 0.437386 0.444585 -0.898639 0.436787 -0.903884 0.438635 -0.876134 0.448346 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2912 9.4084 9.4123 9.4115 8.7550 0.5779 0.5714 0.5635 0.5993 8.8989 0.5627 8.9111 0.5637 0.5626 0.5554 8.8986 0.5632 8.9039 0.5614 8.8761 0.5517 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.7088 -0.4084 -0.4123 -0.4115 -0.7550 0.4221 0.4286 0.4365 0.4007 -0.8989 0.4373 -0.9111 0.4363 0.4374 0.4446 -0.8986 0.4368 -0.9039 0.4386 -0.8761 0.4483 3.6533 0.9909 0.9921 0.9927 1.8725 0.8002 0.8422 0.8384 0.8190 1.6391 0.8158 1.6364 0.8370 0.8370 0.8190 1.6389 0.8149 1.6313 0.8232 1.6383 0.8287 3.6533 0.9909 0.9921 0.9927 1.8725 0.8002 0.8422 0.8384 0.8190 1.6391 0.8158 1.6364 0.8370 0.8370 0.8190 1.6389 0.8149 1.6313 0.8232 1.6383 0.8287 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9505 0.8896 0.8953 0.8523 0.7879 0.7046 0.1377 0.6834 0.1579 0.8179 0.7491 0.1527 0.6876 0.6856 0.7167 0.1785 0.1508 0.7530 0.7225 0.6495 0 1 0 2 0 3 0 4 4 5 6 17 6 19 7 15 7 17 8 19 9 10 9 12 9 13 11 12 11 14 11 20 13 15 15 16 17 18 19 20 -0.008417576 -781.114102383665 19.76345 -19.72196 0.04149 0.38892 -0.73677 -0.34785 3.65202 -3.49275 0.15927 0.38482 0.97815 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8201,-.2285,-.207;-3.0584,-.8673,-.1056;-1.4622,-.1056,-1.5658;-1.9099,1.07,.3343;-.8003,-1.007,.5149;-1.2267,-1.7534,.9371;1.974,-.1652,2.0064;1.0506,1.682,1.1627;3.7577,-.0492,.6739;1.2896,.931,-1.9434;.366,.702,-2.1;1.6961,-1.5746,-.8466;1.6777,-.7355,-1.3523;1.244,1.4662,-1.1234;.826,-1.5656,-.4143;.8257,2.3028,.4378;-.1302,2.197,.3669;1.1588,.2853,2.2928;.4447,-.1767,1.8258;3.4252,-.8627,1.0584;2.8401,-1.2344,.3507; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 663.2337642185 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 2.191e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.016 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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8.0886 8.8163 9.3000 10.3289 10.8114 11.5171 11.5375 11.6851 12.4127 12.6414 12.7571 12.9443 14.4638 16.3453 17.0285 18.1011 19.0526 25.3927 26.5673 26.9920 27.5103 28.2942 28.6528 29.1562 29.3054 29.7767 30.0553 30.4724 30.7435 31.0791 31.6959 32.2124 32.4042 32.4314 32.8435 33.8150 34.3710 34.6427 34.7385 34.9580 35.4981 35.7497 36.0606 36.5818 36.6130 37.0579 37.2090 37.8454 38.0496 38.6438 39.0208 39.1164 39.3690 40.3709 40.5158 41.2087 41.3130 41.7787 41.9713 42.7894 44.3124 46.1038 46.1762 48.9321 49.8934 50.0087 51.1280 51.4554 51.7980 51.8647 51.9257 52.2301 52.3775 52.5128 52.5691 52.6470 52.7009 52.9100 53.0173 53.0837 53.1891 53.2124 54.3446 54.6909 55.0678 55.2240 55.9865 56.2616 56.9694 57.2239 58.0983 58.3338 58.9018 60.9894 65.9826 68.8181 70.6599 70.9587 71.5403 71.8133 72.8078 73.0989 73.7989 75.1576 76.6827 77.2598 77.5796 78.3860 78.6092 79.0705 87.7121 91.5825 92.6398 93.1496 274.5830 692.6322 693.2322 697.1408 698.0508 698.4811 699.4603 894.0981 894.7968 902.5454 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.709008 -0.408297 -0.412418 -0.411551 -0.755109 0.422018 0.428654 0.436445 0.400581 -0.898998 0.437252 -0.911170 0.436427 0.437434 0.444670 -0.898644 0.436768 -0.903924 0.438623 -0.876139 0.448368 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2910 9.4083 9.4124 9.4116 8.7551 0.5780 0.5713 0.5636 0.5994 8.8990 0.5627 8.9112 0.5636 0.5626 0.5553 8.8986 0.5632 8.9039 0.5614 8.8761 0.5516 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.7090 -0.4083 -0.4124 -0.4116 -0.7551 0.4220 0.4287 0.4364 0.4006 -0.8990 0.4373 -0.9112 0.4364 0.4374 0.4447 -0.8986 0.4368 -0.9039 0.4386 -0.8761 0.4484 3.6531 0.9910 0.9920 0.9926 1.8723 0.8003 0.8421 0.8385 0.8191 1.6390 0.8158 1.6365 0.8369 0.8369 0.8190 1.6389 0.8149 1.6312 0.8232 1.6382 0.8286 3.6531 0.9910 0.9920 0.9926 1.8723 0.8003 0.8421 0.8385 0.8191 1.6390 0.8158 1.6365 0.8369 0.8369 0.8190 1.6389 0.8149 1.6312 0.8232 1.6382 0.8286 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9506 0.8895 0.8952 0.8521 0.7880 0.7047 0.1376 0.6834 0.1579 0.8180 0.7492 0.1525 0.6877 0.6857 0.7167 0.1786 0.1507 0.7530 0.7225 0.6494 0 1 0 2 0 3 0 4 4 5 6 17 6 19 7 15 7 17 8 19 9 10 9 12 9 13 11 12 11 14 11 20 13 15 15 16 17 18 19 20 -0.008415592 -781.114102934199 19.76818 -19.72362 0.04457 0.39138 -0.73725 -0.34587 3.64908 -3.49325 0.15583 0.38196 0.97086 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8201,-.2285,-.207;-3.0584,-.8673,-.1056;-1.4622,-.1056,-1.5658;-1.9099,1.07,.3343;-.8003,-1.007,.5149;-1.2267,-1.7534,.9371;1.974,-.1652,2.0064;1.0506,1.682,1.1627;3.7577,-.0492,.6739;1.2896,.931,-1.9434;.366,.702,-2.1;1.6961,-1.5746,-.8466;1.6777,-.7355,-1.3523;1.244,1.4662,-1.1234;.826,-1.5656,-.4143;.8257,2.3028,.4378;-.1302,2.197,.3669;1.1588,.2853,2.2928;.4447,-.1767,1.8258;3.4252,-.8627,1.0584;2.8401,-1.2344,.3507; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 663.2337642185 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 2.191e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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