Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.2787,-1.7827,-.0839;.7641,-2.0801,.8076;.1983,-.8413,-1.0302;-.7374,-2.8984,-.7218;-1.384,-1.1854,.7223;-2.2771,-1.1115,.2306;-1.1873,-.2714,1.2206;-1.3598,3.5285,-.4831;-.0848,1.1867,2.1028;2.0285,-.0874,-1.4109;1.5459,1.6304,2.3451;1.7278,2.1896,1.5781;-3.4993,-.8445,-.6355;-3.1311,-.2386,-1.3265;2.1151,.8557,2.2242;-3.7762,-1.6439,-1.0894;-1.0012,1.0095,1.774;-1.1403,1.6474,1.0515;-1.0096,2.6374,-.5351;-.0279,2.7192,-.5786;2.7669,.4732,-1.1431;3.0714,.0695,-.3123;-2.1282,.7191,-2.3075;-1.8079,1.4557,-1.7585;-1.3534,.1611,-2.4213;1.6706,2.7235,-.4112;2.0974,1.88,-.7375;2.191,3.4447,-.7702;2.962,-.6777,1.4118;3.6365,-1.2246,1.819;2.1896,-1.2523,1.2641; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1097.9828708273 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 1.900e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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-11.6045 -11.4975 -11.2754 -10.9605 -10.8971 -10.8177 -10.4707 -10.4590 -10.2309 -10.1560 -9.9792 2.0882 2.8901 3.3080 3.7377 4.3091 4.7864 5.1405 5.9369 6.3641 6.8751 7.3089 7.4163 7.6509 7.8486 8.1019 8.7302 8.9959 9.0623 9.2369 9.4715 10.2220 10.6321 11.7451 12.8751 14.0903 15.0974 21.4673 21.8647 22.1894 22.4569 22.7917 23.0122 23.7777 23.8681 23.8978 24.4379 24.6577 24.8342 25.0198 25.3198 25.6227 26.1602 26.3840 26.6078 27.1000 27.3047 27.6394 27.7759 28.1279 28.5280 28.6474 29.3152 29.5111 29.8386 30.2266 30.2967 30.7140 30.8233 31.2682 31.3196 31.7131 31.7406 31.8944 32.1907 32.5145 32.8056 32.9872 33.2695 33.5694 33.9854 34.2981 34.5515 34.9904 35.2566 35.5732 36.0056 36.4301 36.6476 37.0227 37.2628 37.7560 37.9281 38.7967 39.7362 40.4062 41.1995 42.0481 42.4827 45.1417 45.8905 46.2917 47.0273 47.2015 47.5026 47.5336 47.5808 47.6359 47.8038 47.8284 47.9075 47.9285 48.0363 48.1310 48.1677 48.2529 48.4252 48.4501 48.4719 48.6309 48.7130 48.7887 48.9039 48.9602 49.1318 49.5967 49.9993 50.1069 50.9599 51.5739 51.9796 52.3055 52.8975 53.1039 53.2545 53.6633 53.8932 54.0351 54.8659 55.2265 56.5924 60.8034 66.2069 66.7283 66.8391 66.9936 67.4371 68.4595 68.6042 69.2571 69.3749 69.5968 69.6896 70.1212 73.2558 73.4534 73.5709 73.8742 74.3897 75.3148 75.4802 76.1452 76.4562 80.9124 82.7955 87.8502 88.9802 89.5005 270.4845 686.7749 689.1669 690.7800 691.4366 693.1332 694.0637 695.1561 696.0092 698.5360 890.2321 891.4653 899.2644 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.728658 -0.393462 -0.418056 -0.349696 -0.799466 0.512840 0.524729 0.434856 0.466912 0.453197 -0.875834 0.433345 -0.863913 0.465077 0.445862 0.437497 -0.906657 0.450219 -0.874575 0.469974 -0.876816 0.452646 -0.866799 0.454410 0.439276 -0.890835 0.469606 0.432899 -0.875633 0.441144 0.478594 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2713 9.3935 9.4181 9.3497 8.7995 0.4872 0.4753 0.5651 0.5331 0.5468 8.8758 0.5667 8.8639 0.5349 0.5541 0.5625 8.9067 0.5498 8.8746 0.5300 8.8768 0.5474 8.8668 0.5456 0.5607 8.8908 0.5304 0.5671 8.8756 0.5589 0.5214 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7287 -0.3935 -0.4181 -0.3497 -0.7995 0.5128 0.5247 0.4349 0.4669 0.4532 -0.8758 0.4333 -0.8639 0.4651 0.4459 0.4375 -0.9067 0.4502 -0.8746 0.4700 -0.8768 0.4526 -0.8668 0.4544 0.4393 -0.8908 0.4696 0.4329 -0.8756 0.4411 0.4786 3.6153 1.0193 0.9901 1.0643 1.8322 0.7600 0.7418 0.7924 0.8110 0.8013 1.6707 0.8230 1.6967 0.8079 0.8156 0.7911 1.6634 0.8162 1.6913 0.8017 1.6848 0.8125 1.6830 0.8099 0.8020 1.6680 0.8062 0.7946 1.6910 0.7889 0.7865 3.6153 1.0193 0.9901 1.0643 1.8322 0.7600 0.7418 0.7924 0.8110 0.8013 1.6707 0.8230 1.6967 0.8079 0.8156 0.7911 1.6634 0.8162 1.6913 0.8017 1.6848 0.8125 1.6830 0.8099 0.8020 1.6680 0.8062 0.7946 1.6910 0.7889 0.7865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8670 0.8508 1.0318 0.7689 0.1130 0.5324 0.4732 0.2201 0.2621 0.7904 0.1708 0.6389 0.7358 0.7391 0.7192 0.6392 0.7883 0.1672 0.6958 0.1163 0.6429 0.1062 0.1534 0.7033 0.2008 0.1095 0.7038 0.7686 0.6025 0.7923 0.7863 0.6643 0 1 0 2 0 3 0 4 1 30 4 5 4 6 5 12 6 16 7 18 8 10 8 16 9 20 10 11 10 14 12 13 12 15 13 22 16 17 17 18 18 19 18 23 19 25 20 21 20 26 21 28 22 23 22 24 25 26 25 27 28 29 28 30 -0.013396663 -1010.462596189996 2.55894 -1.45113 1.10781 20.06380 -18.48677 1.57703 1.44626 -1.93600 -0.48974 1.98849 5.05435 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.2785,-1.7818,-.0845;.7648,-2.0794,.8067;.1975,-.8393,-1.0303;-.7369,-2.8978,-.723;-1.3838,-1.1864,.7236;-2.2763,-1.1128,.2316;-1.187,-.2718,1.2209;-1.3592,3.5279,-.4822;-.0856,1.1866,2.1028;2.0284,-.0872,-1.4112;1.544,1.6304,2.3432;1.7274,2.1899,1.5767;-3.4987,-.8438,-.6343;-3.1319,-.2382,-1.326;2.1165,.8575,2.2252;-3.7774,-1.6429,-1.0879;-1.0019,1.0086,1.7738;-1.1414,1.647,1.0518;-1.0092,2.6363,-.5341;-.0275,2.7177,-.5812;2.767,.472,-1.1422;3.0712,.0665,-.3119;-2.1297,.7194,-2.3074;-1.8069,1.4566,-1.7603;-1.3552,.1616,-2.4242;1.671,2.7229,-.4106;2.0991,1.8801,-.737;2.1913,3.4449,-.7683;2.9609,-.6762,1.4147;3.6365,-1.2219,1.8218;2.1923,-1.2546,1.2591; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1098.0769388828 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 1.899e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.2785,-1.7818,-.0845;.7648,-2.0794,.8067;.1975,-.8393,-1.0303;-.7369,-2.8978,-.723;-1.3838,-1.1864,.7236;-2.2763,-1.1128,.2316;-1.187,-.2718,1.2209;-1.3592,3.5279,-.4822;-.0856,1.1866,2.1028;2.0284,-.0872,-1.4112;1.544,1.6304,2.3432;1.7274,2.1899,1.5767;-3.4987,-.8438,-.6343;-3.1319,-.2382,-1.326;2.1165,.8575,2.2252;-3.7774,-1.6429,-1.0879;-1.0019,1.0086,1.7738;-1.1414,1.647,1.0518;-1.0092,2.6363,-.5341;-.0275,2.7177,-.5812;2.767,.472,-1.1422;3.0712,.0665,-.3119;-2.1297,.7194,-2.3074;-1.8069,1.4566,-1.7603;-1.3552,.1616,-2.4242;1.671,2.7229,-.4106;2.0991,1.8801,-.737;2.1913,3.4449,-.7683;2.9609,-.6762,1.4147;3.6365,-1.2219,1.8218;2.1923,-1.2546,1.2591; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1098.0769388828 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 1.899e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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H O H O H H H O H O H O H O H H O H H O H H 4.2709 9.3936 9.4181 9.3501 8.7994 0.4871 0.4751 0.5652 0.5328 0.5468 8.8762 0.5666 8.8640 0.5348 0.5539 0.5626 8.9068 0.5497 8.8744 0.5301 8.8768 0.5475 8.8668 0.5456 0.5608 8.8907 0.5303 0.5672 8.8756 0.5590 0.5214 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7291 -0.3936 -0.4181 -0.3501 -0.7994 0.5129 0.5249 0.4348 0.4672 0.4532 -0.8762 0.4334 -0.8640 0.4652 0.4461 0.4374 -0.9068 0.4503 -0.8744 0.4699 -0.8768 0.4525 -0.8668 0.4544 0.4392 -0.8907 0.4697 0.4328 -0.8756 0.4410 0.4786 3.6148 1.0190 0.9902 1.0638 1.8323 0.7599 0.7416 0.7925 0.8107 0.8013 1.6704 0.8230 1.6966 0.8078 0.8154 0.7912 1.6633 0.8161 1.6915 0.8017 1.6846 0.8127 1.6829 0.8100 0.8019 1.6683 0.8061 0.7947 1.6910 0.7889 0.7865 3.6148 1.0190 0.9902 1.0638 1.8323 0.7599 0.7416 0.7925 0.8107 0.8013 1.6704 0.8230 1.6966 0.8078 0.8154 0.7912 1.6633 0.8161 1.6915 0.8017 1.6846 0.8127 1.6829 0.8100 0.8019 1.6683 0.8061 0.7947 1.6910 0.7889 0.7865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8666 0.8510 1.0313 0.7691 0.1132 0.5327 0.4729 0.2197 0.2623 0.7904 0.1708 0.6387 0.7358 0.7389 0.7190 0.6394 0.7884 0.1670 0.6958 0.1163 0.6430 0.1063 0.1533 0.7033 0.2006 0.1097 0.7038 0.7688 0.6026 0.7924 0.7864 0.6641 0 1 0 2 0 3 0 4 1 30 4 5 4 6 5 12 6 16 7 18 8 10 8 16 9 20 10 11 10 14 12 13 12 15 13 22 16 17 17 18 18 19 18 23 19 25 20 21 20 26 21 28 22 23 22 24 25 26 25 27 28 29 28 30 -0.013397207 -1010.462605871256 2.56325 -1.44923 1.11402 20.05690 -18.47691 1.57999 1.44344 -1.94167 -0.49824 1.99641 5.07447