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 B F F F O 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 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9692,-1.5182,.5691;-1.4694,-2.4443,1.4776;.3314,-1.9234,.1659;-1.8067,-1.5261,-.5857;-.8729,-.1822,1.1303;-1.7446,.2584,1.1448;1.3115,2.0024,.4344;-2.8691,1.5484,-.3015;-.1061,-.0595,-2.8465;1.6333,-.1143,-1.7105;1.3316,-.8793,-1.1997;1.4734,-.2922,2.749;1.7338,-1.0833,2.2711;1.2404,.6467,-1.2126;.5619,-.1584,2.4381;-3.3133,1.0366,.4088;-3.5298,.1998,-.0079;.5555,1.7696,-.1518;.0393,1.0993,.3486;-1.0619,-.0629,-2.995;-1.3905,-.6552,-2.3062;-1.873,2.2919,-1.6076;-1.0435,2.436,-1.1302;-1.6585,1.5533,-2.2066;2.7714,1.8752,1.4357;3.3551,1.436,.7951;2.4377,1.16,2.0072;4.1281,.6104,-.7751;3.3077,.2372,-1.1597;4.339,1.3494,-1.3471; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1067.0724493029 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 2.003e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.035 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 4 211.8008096 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-6.4225 -6.2982 5.6065 6.5078 6.9212 7.4846 8.0785 8.8355 9.0621 9.3363 10.0742 10.5032 10.8686 11.0308 11.0715 11.7380 11.9100 12.1640 12.1971 12.3993 12.6180 12.9358 14.4155 16.2890 16.8121 17.5808 18.6754 24.8389 25.7989 26.0868 26.4812 26.8368 27.0485 27.4586 27.7020 27.8170 28.4893 28.8094 28.8459 29.0556 29.3986 29.7339 29.8627 29.9377 30.4750 30.9192 31.0536 31.1852 31.5170 31.7814 32.1984 32.3785 32.8092 33.3605 33.5064 33.6483 33.7095 33.7885 34.4227 34.6086 34.8061 35.0465 35.3553 35.6974 36.2887 36.4570 36.6619 36.8887 37.1540 37.5829 37.9476 38.6810 38.8123 38.9931 39.1610 39.5682 40.0263 40.4161 40.6934 41.0290 41.7636 41.9790 42.6414 43.6302 44.3251 44.8091 45.7335 46.2087 48.5496 49.5764 50.0438 50.3103 50.7420 50.9295 50.9775 51.2625 51.3815 51.4643 51.5492 51.6053 51.6814 51.7682 51.8645 51.9366 51.9652 52.0053 52.1068 52.1656 52.2879 52.3378 52.4292 52.5822 52.6641 52.8698 53.2990 53.4712 53.6179 53.8435 54.1176 55.1270 55.7478 55.9814 56.0415 57.2712 57.4841 57.7641 57.8471 58.0213 58.5140 59.9845 60.4333 66.4054 68.8967 69.7873 70.0672 70.3179 70.7705 71.1877 71.8703 72.1191 72.3485 72.9547 73.8965 75.5920 76.1734 76.4474 76.8525 77.0514 77.2063 77.2509 78.1153 78.5067 79.1447 88.1497 91.2222 92.5355 92.7272 274.2123 690.4640 692.6158 693.9006 695.1677 696.2017 697.1478 697.7744 699.4521 700.1787 893.8390 894.6915 902.5018 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O 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 0.698437 -0.382864 -0.426267 -0.428334 -0.792543 0.460910 0.448560 0.440553 0.428135 -0.909718 0.448788 -0.867197 0.424949 0.446614 0.462427 -0.876977 0.417094 -0.932300 0.456498 -0.883438 0.443764 -0.897119 0.439022 0.434072 -0.902438 0.427267 0.437360 -0.865431 0.445809 0.404366 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 B F F F O 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 4.3016 9.3829 9.4263 9.4283 8.7925 0.5391 0.5514 0.5594 0.5719 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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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1067.7015432736 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 1.998e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 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 4 211.8008096 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211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9716,-1.5235,.563;-1.468,-2.4415,1.4777;.3214,-1.9355,.1453;-1.8213,-1.5266,-.582;-.8619,-.1828,1.1169;-1.7324,.258,1.1405;1.3101,2.0008,.4258;-2.8565,1.5609,-.2861;-.1108,-.069,-2.8408;1.645,-.1073,-1.709;1.3366,-.869,-1.1982;1.4623,-.2865,2.7265;1.7303,-1.0797,2.2567;1.2467,.6577,-1.2189;.5521,-.1606,2.4083;-3.2881,1.0449,.4284;-3.5214,.2159,.0014;.5561,1.7701,-.163;.039,1.0976,.3346;-1.0679,-.0717,-2.9779;-1.3879,-.6633,-2.2854;-1.8691,2.2823,-1.6009;-1.0332,2.4233,-1.1334;-1.6672,1.5374,-2.1965;2.758,1.8773,1.4348;3.3454,1.4367,.7981;2.4143,1.1603,1.9989;4.1303,.6092,-.7602;3.3116,.2379,-1.1514;4.3406,1.3581,-1.3212; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1069.0859897760 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 1.985e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 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 4 211.8008096 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211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9726,-1.5259,.5581;-1.4656,-2.4408,1.4771;.3173,-1.9407,.1338;-1.8297,-1.5289,-.5815;-.8575,-.1841,1.1101;-1.7279,.2584,1.1373;1.3083,2.0053,.4201;-2.8498,1.5627,-.2817;-.1148,-.0731,-2.8367;1.6495,-.1054,-1.7105;1.3428,-.8679,-1.1997;1.4561,-.2845,2.7181;1.7309,-1.0767,2.2505;1.2512,.6591,-1.2193;.5472,-.1616,2.3925;-3.2807,1.0521,.4378;-3.5186,.2227,.0152;.5554,1.7705,-.1696;.0425,1.0942,.3277;-1.0723,-.0777,-2.9702;-1.3897,-.6698,-2.2763;-1.8677,2.2794,-1.5986;-1.0303,2.4238,-1.1344;-1.6651,1.5343,-2.194;2.7488,1.8778,1.4343;3.3411,1.4374,.8019;2.4064,1.1606,1.9995;4.1305,.6108,-.7516;3.3129,.2402,-1.1466;4.3437,1.3594,-1.3111; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1069.7171687019 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 1.980e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.036 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 4 211.8008096 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57.9096 58.0554 58.5213 59.9755 60.5019 66.2852 69.0238 69.8715 70.1146 70.4382 70.8178 71.2731 71.9524 72.2203 72.4467 73.0440 73.9472 75.6601 76.2511 76.5589 76.9137 77.1777 77.2877 77.3732 78.2149 78.6240 79.2595 88.1253 91.3116 92.5500 92.7727 274.2306 690.5272 692.7205 694.0440 695.2407 696.3061 697.2940 697.8772 699.5390 700.3223 893.8450 894.7264 902.5786 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O 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 0.699084 -0.379912 -0.425397 -0.427792 -0.796619 0.462940 0.449154 0.441345 0.427266 -0.909765 0.447677 -0.868839 0.423904 0.446524 0.464269 -0.876696 0.416616 -0.933147 0.456743 -0.884187 0.445837 -0.898987 0.439994 0.434529 -0.904023 0.426551 0.438361 -0.865507 0.445966 0.404111 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 B F F F O 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 4.3009 9.3799 9.4254 9.4278 8.7966 0.5371 0.5508 0.5587 0.5727 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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 0.9991 0.8460 0.8385 0.8769 0.6649 0.1019 0.1502 0.1314 0.6578 0.1692 0.6780 0.1557 0.7433 0.7286 0.6364 0.1471 0.7951 0.6954 0.1272 0.1868 0.7954 0.6496 0.7285 0.1300 0.7327 0.7059 0.7182 0.7028 0.1202 0.6780 0.8172 0 1 0 2 0 3 0 4 4 5 4 14 4 18 5 15 6 17 6 24 7 15 7 21 8 19 9 10 9 13 9 28 11 12 11 14 11 26 13 17 15 16 17 18 19 20 19 23 21 22 21 23 24 25 24 26 25 27 27 28 27 29 -0.013452431 -1009.955336314636 10.65959 -9.71969 0.93990 17.51436 -17.59156 -0.07720 -5.24180 4.59386 -0.64794 1.14420 2.90832 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 B F F F O 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 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9733,-1.5293,.5506;-1.461,-2.4406,1.476;.3119,-1.9481,.1157;-1.8428,-1.5318,-.58;-.8497,-.1865,1.1003;-1.719,.2607,1.1333;1.3061,2.0083,.4171;-2.8397,1.5654,-.2755;-.1198,-.0807,-2.8296;1.6595,-.1049,-1.7131;1.3511,-.8697,-1.2066;1.448,-.2821,2.7075;1.7332,-1.0739,2.2449;1.2539,.6575,-1.2242;.5405,-.1653,2.3718;-3.2682,1.061,.4515;-3.5204,.2338,.0339;.5583,1.7712,-.1796;.0424,1.0948,.315;-1.0776,-.0865,-2.9607;-1.3955,-.6766,-2.2642;-1.8669,2.2785,-1.5975;-1.0281,2.4242,-1.1356;-1.6663,1.5287,-2.1882;2.7388,1.8816,1.4358;3.3343,1.4396,.8075;2.3924,1.1642,1.9998;4.1327,.6135,-.7383;3.3172,.2438,-1.1389;4.3505,1.3608,-1.2969; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1070.2054609024 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 1.978e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.035 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 4 211.8008096 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4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9739,-1.531,.5476;-1.4589,-2.4429,1.4747;.3093,-1.9504,.1076;-1.8487,-1.533,-.5789;-.8477,-.1886,1.0968;-1.716,.2611,1.1318;1.3077,2.0081,.412;-2.8349,1.5682,-.2698;-.1224,-.0854,-2.8279;1.6629,-.1066,-1.7169;1.3551,-.871,-1.2095;1.4448,-.2816,2.7055;1.7355,-1.0731,2.246;1.2613,.6569,-1.2268;.5382,-.1685,2.3647;-3.263,1.064,.4578;-3.5248,.2399,.0401;.5592,1.7708,-.1842;.045,1.0939,.311;-1.0804,-.0891,-2.9567;-1.3992,-.6793,-2.2606;-1.8691,2.2781,-1.597;-1.029,2.4263,-1.1378;-1.6681,1.5282,-2.1875;2.7341,1.8853,1.4385;3.3312,1.4454,.8102;2.3869,1.166,1.9997;4.1336,.6141,-.7322;3.3193,.2453,-1.1359;4.3546,1.3606,-1.2905; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1070.1759063482 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 1.977e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.038 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9745,-1.5331,.5454;-1.4559,-2.4488,1.4721;.308,-1.95,.1015;-1.8527,-1.5353,-.5779;-.849,-.1922,1.0949;-1.7159,.259,1.1295;1.3093,2.0076,.4088;-2.8338,1.5719,-.266;-.1262,-.0878,-2.8279;1.6687,-.111,-1.7212;1.358,-.8749,-1.2149;1.4436,-.2806,2.7069;1.7389,-1.0735,2.2536;1.2635,.653,-1.236;.5377,-.173,2.3634;-3.2585,1.068,.4632;-3.5319,.2464,.048;.5623,1.7697,-.1886;.0497,1.0917,.3058;-1.0842,-.0895,-2.9556;-1.4042,-.6792,-2.2602;-1.8738,2.2794,-1.5972;-1.032,2.4301,-1.1423;-1.6732,1.53,-2.188;2.7305,1.8911,1.4417;3.3319,1.4527,.8165;2.3842,1.1717,2.0027;4.1358,.6162,-.7254;3.3256,.2432,-1.1326;4.3605,1.3589,-1.2881; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1069.6523966062 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 1.975e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.046 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9746,-1.5349,.5438;-1.4544,-2.4516,1.4706;.3074,-1.9516,.0982;-1.8544,-1.5369,-.5781;-.8482,-.1948,1.0938;-1.7144,.2575,1.1276;1.3074,2.0072,.4098;-2.8356,1.5724,-.2672;-.1289,-.0878,-2.8308;1.6713,-.114,-1.7247;1.3593,-.876,-1.2167;1.4426,-.2802,2.7094;1.7396,-1.0727,2.2569;1.2709,.6516,-1.2389;.5384,-.1716,2.3627;-3.2559,1.071,.4661;-3.5338,.2493,.0547;.5645,1.7685,-.1922;.0482,1.0925,.3004;-1.0873,-.0884,-2.9555;-1.4054,-.6781,-2.2594;-1.8755,2.2823,-1.598;-1.0341,2.4298,-1.1423;-1.6783,1.5294,-2.1856;2.7302,1.8934,1.4425;3.3309,1.4525,.8188;2.3819,1.1759,2.0046;4.1396,.6161,-.7235;3.3285,.2423,-1.1274;4.3626,1.3582,-1.2876; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1069.2244585311 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 1.974e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.031 sec Total time needed 0.042 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 4 211.8008096 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-6.4170 -6.3023 5.6166 6.5186 6.9442 7.4529 8.1208 8.8568 9.1325 9.3973 10.0876 10.5530 10.9486 11.0390 11.1602 11.7869 11.9727 12.2196 12.2727 12.4234 12.6247 12.9530 14.4771 16.2605 16.8108 17.6259 18.6813 24.8201 25.7633 26.0277 26.4757 26.8057 27.0578 27.4528 27.6778 27.7968 28.4537 28.7941 28.8691 29.0374 29.3942 29.7260 29.8578 29.9346 30.5173 30.9205 31.0667 31.1959 31.5234 31.8378 32.3038 32.4575 32.8972 33.4383 33.6020 33.6727 33.7492 33.9214 34.4784 34.6915 34.8726 35.0884 35.3765 35.7861 36.3686 36.5024 36.6912 36.9241 37.1648 37.6384 38.0299 38.6466 38.8430 39.0344 39.1490 39.5912 39.9373 40.3699 40.7346 41.0010 41.7481 42.0670 42.6086 43.6526 44.3403 44.8407 45.7549 46.3309 48.5578 49.5892 50.0531 50.3614 50.7894 50.9373 50.9898 51.2582 51.4172 51.4740 51.5403 51.5805 51.6861 51.7678 51.8857 51.9683 51.9730 52.0197 52.1130 52.2028 52.2911 52.3223 52.4491 52.5751 52.6812 52.9254 53.3000 53.4835 53.5526 53.8127 54.1765 55.1122 55.7919 55.9955 56.1125 57.2667 57.4703 57.7922 57.9380 58.0657 58.5450 59.9266 60.5969 66.3572 69.1252 69.8834 70.1027 70.4399 70.8079 71.3150 71.9132 72.2107 72.4611 73.0727 73.9408 75.6813 76.3263 76.6236 76.9271 77.1960 77.2620 77.3446 78.2618 78.5796 79.2222 88.1950 91.3218 92.5238 92.7892 274.2560 690.5239 692.7356 694.0931 695.2441 696.2863 697.2947 697.8799 699.5524 700.3146 893.8428 894.7377 902.5712 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O 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 0.699001 -0.381721 -0.425151 -0.427849 -0.796780 0.464024 0.448942 0.441683 0.426292 -0.909090 0.447051 -0.870195 0.422718 0.446375 0.465647 -0.876243 0.416812 -0.932827 0.455550 -0.884270 0.447422 -0.898144 0.439917 0.434869 -0.903691 0.426581 0.438649 -0.865202 0.445302 0.404330 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 B F F F O 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 4.3010 9.3817 9.4252 9.4278 8.7968 0.5360 0.5511 0.5583 0.5737 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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 0.9965 0.8484 0.8382 0.8776 0.6617 0.1062 0.1485 0.1337 0.6572 0.1703 0.6760 0.1573 0.7453 0.7296 0.6385 0.1467 0.7969 0.6904 0.1280 0.1850 0.7960 0.6522 0.7257 0.1299 0.7330 0.7057 0.7188 0.7018 0.1193 0.6792 0.8171 0 1 0 2 0 3 0 4 4 5 4 14 4 18 5 15 6 17 6 24 7 15 7 21 8 19 9 10 9 13 9 28 11 12 11 14 11 26 13 17 15 16 17 18 19 20 19 23 21 22 21 23 24 25 24 26 25 27 27 28 27 29 -0.013437775 -1009.955304215826 10.69751 -9.77860 0.91891 17.59256 -17.65789 -0.06533 -5.13154 4.47387 -0.65766 1.13189 2.87705 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 B F F F O 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 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9745,-1.535,.5434;-1.4549,-2.4501,1.4709;.3071,-1.9533,.0976;-1.8548,-1.5364,-.5782;-.8465,-.1946,1.0933;-1.7126,.2582,1.1276;1.3079,2.0082,.4068;-2.8351,1.5723,-.2648;-.1299,-.0868,-2.8315;1.6721,-.1131,-1.7232;1.3587,-.8758,-1.2168;1.4416,-.2791,2.7087;1.7387,-1.072,2.2564;1.2677,.6514,-1.2388;.5368,-.1715,2.363;-3.2563,1.0697,.4671;-3.5323,.2487,.0532;.5635,1.7692,-.1931;.0491,1.092,.3001;-1.0884,-.0882,-2.9548;-1.4045,-.679,-2.2584;-1.8755,2.2807,-1.5968;-1.0337,2.4299,-1.1421;-1.6769,1.5297,-2.1864;2.7295,1.8928,1.4426;3.3304,1.4531,.8182;2.3823,1.1742,2.004;4.14,.6156,-.7226;3.3297,.2418,-1.1284;4.3632,1.3586,-1.2852; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1069.3374195021 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 1.974e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.270 sec Total time needed 1.280 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 4 211.8008096 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4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9745,-1.535,.5434;-1.4549,-2.4501,1.4709;.3071,-1.9533,.0976;-1.8548,-1.5364,-.5782;-.8465,-.1946,1.0933;-1.7126,.2582,1.1276;1.3079,2.0082,.4068;-2.8351,1.5723,-.2648;-.1299,-.0868,-2.8315;1.6721,-.1131,-1.7232;1.3587,-.8758,-1.2168;1.4416,-.2791,2.7087;1.7387,-1.072,2.2564;1.2677,.6514,-1.2388;.5368,-.1715,2.363;-3.2563,1.0697,.4671;-3.5323,.2487,.0532;.5635,1.7692,-.1931;.0491,1.092,.3001;-1.0884,-.0882,-2.9548;-1.4045,-.679,-2.2584;-1.8755,2.2807,-1.5968;-1.0337,2.4299,-1.1421;-1.6769,1.5297,-2.1864;2.7295,1.8928,1.4426;3.3304,1.4531,.8182;2.3823,1.1742,2.004;4.14,.6156,-.7226;3.3297,.2418,-1.1284;4.3632,1.3586,-1.2852; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1069.3374195021 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 1.974e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.032 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 4 211.8008096 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