Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.8991,.0534,.047;1.2702,.8122,.0432;2.4328,.1593,-.742;.1593,-2.4329,.7421;-1.8992,-.0532,.0469;-1.2703,-.812,.0433;-.0533,1.8992,-.0471;-.1595,2.4331,.7418;-2.4329,-.1593,-.7422;-.8122,1.2704,-.0434;.0532,-1.899,-.0468;.8121,-1.2702,-.0431; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 143.8950260521 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 3.503e-02 Time for diagonalization 0.003 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 0.014 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 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.8991,.0534,.047;1.2702,.8122,.0432;2.4328,.1593,-.742;.1593,-2.4329,.7421;-1.8992,-.0532,.0469;-1.2703,-.812,.0433;-.0533,1.8992,-.0471;-.1595,2.4331,.7418;-2.4329,-.1593,-.7422;-.8122,1.2704,-.0434;.0532,-1.899,-.0468;.8121,-1.2702,-.0431; -305.11314343 143.89502605 -449.00816948 -706.85752641 257.84935693 -608.45024936 303.33710593 2.00585500 20.000027374903 20.000027374903 40.000054749807 -20.049525057124 -1.783847583532 -21.833372640656 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.9814 -529.9807 -529.9799 -529.9775 -30.4282 -29.9693 -29.9690 -29.5178 -16.2569 -15.9154 -15.9151 -15.7218 -13.1167 -12.1346 -12.1342 -11.1823 -9.9229 -9.8406 -9.8403 -9.7437 3.2048 4.3061 4.3062 4.9362 7.6795 8.9023 8.9028 9.7733 22.7783 23.4471 23.9117 23.9121 25.2664 25.8732 26.1271 26.1273 27.2664 28.1924 28.1927 29.2217 31.6009 32.0299 32.0306 33.2969 33.6890 33.6894 34.2631 37.9518 46.0959 48.2954 48.6162 48.6163 48.7153 48.8205 48.8209 48.8724 49.3493 49.3495 49.4447 49.7806 51.4062 53.9157 53.9166 54.0303 68.4126 69.3329 69.4021 69.4026 73.6362 75.1075 75.1088 75.9979 686.4655 693.2541 693.2555 696.0395 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.872292 0.453326 0.418968 0.418977 -0.872290 0.453327 -0.872303 0.418978 0.418968 0.453323 -0.872305 0.453323 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.8723 0.5467 0.5810 0.5810 8.8723 0.5467 8.8723 0.5810 0.5810 0.5467 8.8723 0.5467 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.8723 0.4533 0.4190 0.4190 -0.8723 0.4533 -0.8723 0.4190 0.4190 0.4533 -0.8723 0.4533 1.6564 0.8201 0.8046 0.8046 1.6564 0.8201 1.6564 0.8046 0.8046 0.8201 1.6564 0.8201 1.6564 0.8201 0.8046 0.8046 1.6564 0.8201 1.6564 0.8046 0.8046 0.8201 1.6564 0.8201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6558 0.8053 0.1640 0.1640 0.8053 0.6558 0.8053 0.1640 0.1640 0.8053 0.6558 0.6558 0 1 0 2 0 11 1 6 3 10 4 5 4 8 4 9 5 10 6 7 6 9 10 11 -0.003106467 -305.087285637372 -0.00006 -0.00000 -0.00006 -0.00014 0.00002 -0.00012 -0.00026 0.00006 -0.00019 0.00024 0.00061 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.8991,.0534,.047;1.2702,.8122,.0432;2.4328,.1593,-.742;.1593,-2.4329,.7421;-1.8992,-.0532,.0468;-1.2703,-.812,.0433;-.0533,1.8992,-.0471;-.1595,2.4331,.7418;-2.4329,-.1593,-.7422;-.8122,1.2704,-.0434;.0532,-1.899,-.0468;.8121,-1.2702,-.0431; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 143.8953327036 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 3.503e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.042 sec Total time needed 0.047 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 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.8991,.0534,.047;1.2702,.8122,.0432;2.4328,.1593,-.742;.1593,-2.4329,.7421;-1.8992,-.0532,.0468;-1.2703,-.812,.0433;-.0533,1.8992,-.0471;-.1595,2.4331,.7418;-2.4329,-.1593,-.7422;-.8122,1.2704,-.0434;.0532,-1.899,-.0468;.8121,-1.2702,-.0431; -305.11315071 143.89533270 -449.00848341 -706.85818357 257.84970016 -608.45046490 303.33731419 2.00585433 20.000027376296 20.000027376296 40.000054752592 -20.049525341476 -1.783848021953 -21.833373363429 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.9818 -529.9811 -529.9805 -529.9781 -30.4285 -29.9695 -29.9693 -29.5180 -16.2571 -15.9156 -15.9154 -15.7220 -13.1168 -12.1347 -12.1344 -11.1825 -9.9231 -9.8407 -9.8406 -9.7439 3.2049 4.3062 4.3062 4.9363 7.6795 8.9024 8.9027 9.7732 22.7782 23.4470 23.9118 23.9121 25.2663 25.8730 26.1270 26.1272 27.2664 28.1924 28.1925 29.2216 31.6008 32.0297 32.0305 33.2967 33.6890 33.6892 34.2630 37.9517 46.0958 48.2953 48.6160 48.6162 48.7151 48.8205 48.8206 48.8723 49.3492 49.3493 49.4445 49.7805 51.4060 53.9157 53.9163 54.0302 68.4127 69.3331 69.4024 69.4025 73.6362 75.1079 75.1086 75.9981 686.4651 693.2541 693.2545 696.0389 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.872300 0.453329 0.418972 0.418976 -0.872299 0.453330 -0.872302 0.418977 0.418972 0.453324 -0.872304 0.453324 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.8723 0.5467 0.5810 0.5810 8.8723 0.5467 8.8723 0.5810 0.5810 0.5467 8.8723 0.5467 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.8723 0.4533 0.4190 0.4190 -0.8723 0.4533 -0.8723 0.4190 0.4190 0.4533 -0.8723 0.4533 1.6564 0.8201 0.8046 0.8046 1.6564 0.8201 1.6564 0.8046 0.8046 0.8201 1.6564 0.8201 1.6564 0.8201 0.8046 0.8046 1.6564 0.8201 1.6564 0.8046 0.8046 0.8201 1.6564 0.8201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6558 0.8053 0.1640 0.1640 0.8053 0.6558 0.8053 0.1640 0.1640 0.8053 0.6558 0.6558 0 1 0 2 0 11 1 6 3 10 4 5 4 8 4 9 5 10 6 7 6 9 10 11 -0.003106467 -305.087293109785 -0.00005 0.00000 -0.00005 -0.00013 0.00002 -0.00011 -0.00023 0.00005 -0.00018 0.00021 0.00054 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.899,.0533,.047;1.2703,.8123,.0435;2.4329,.1595,-.7419;.1593,-2.4329,.742;-1.8992,-.0531,.0469;-1.2704,-.8121,.0435;-.0532,1.8991,-.0472;-.1595,2.4332,.7417;-2.433,-.1594,-.7421;-.8122,1.2705,-.0436;.0531,-1.899,-.0469;.8121,-1.2703,-.0434; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 143.8943432430 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 3.504e-02 Time for diagonalization 0.003 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 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.899,.0533,.047;1.2703,.8123,.0435;2.4329,.1595,-.7419;.1593,-2.4329,.742;-1.8992,-.0531,.0469;-1.2704,-.8121,.0435;-.0532,1.8991,-.0472;-.1595,2.4332,.7417;-2.433,-.1594,-.7421;-.8122,1.2705,-.0436;.0531,-1.899,-.0469;.8121,-1.2703,-.0434; -305.11313862 143.89434324 -449.00748187 -706.85652105 257.84903918 -608.44996810 303.33682948 2.00585590 20.000027405977 20.000027405977 40.000054811954 -20.049508254833 -1.783845931982 -21.833354186814 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.9808 -529.9801 -529.9795 -529.9770 -30.4276 -29.9687 -29.9684 -29.5172 -16.2561 -15.9148 -15.9146 -15.7215 -13.1163 -12.1342 -12.1339 -11.1817 -9.9228 -9.8401 -9.8398 -9.7430 3.2050 4.3061 4.3063 4.9362 7.6796 8.9021 8.9024 9.7731 22.7778 23.4465 23.9118 23.9123 25.2661 25.8740 26.1269 26.1271 27.2666 28.1928 28.1933 29.2212 31.6011 32.0299 32.0302 33.2962 33.6891 33.6897 34.2636 37.9529 46.0960 48.2958 48.6165 48.6167 48.7157 48.8211 48.8213 48.8727 49.3498 49.3498 49.4454 49.7812 51.4056 53.9157 53.9162 54.0310 68.4116 69.3309 69.4005 69.4010 73.6334 75.1067 75.1078 75.9995 686.4657 693.2534 693.2541 696.0388 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.872293 0.453325 0.418967 0.418972 -0.872292 0.453326 -0.872297 0.418971 0.418967 0.453326 -0.872297 0.453325 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.8723 0.5467 0.5810 0.5810 8.8723 0.5467 8.8723 0.5810 0.5810 0.5467 8.8723 0.5467 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.8723 0.4533 0.4190 0.4190 -0.8723 0.4533 -0.8723 0.4190 0.4190 0.4533 -0.8723 0.4533 1.6564 0.8201 0.8046 0.8046 1.6564 0.8201 1.6564 0.8046 0.8046 0.8201 1.6564 0.8201 1.6564 0.8201 0.8046 0.8046 1.6564 0.8201 1.6564 0.8046 0.8046 0.8201 1.6564 0.8201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6558 0.8053 0.1640 0.1640 0.8053 0.6558 0.8053 0.1640 0.1640 0.8053 0.6558 0.6558 0 1 0 2 0 11 1 6 3 10 4 5 4 8 4 9 5 10 6 7 6 9 10 11 -0.003106418 -305.087280631810 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00003 0.00002 0.00003 0.00007 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.8991,.0534,.0471;1.2703,.8123,.0434;2.433,.1593,-.7418;.1593,-2.4329,.7419;-1.8992,-.0532,.047;-1.2704,-.8121,.0434;-.0533,1.8992,-.0472;-.1594,2.4332,.7416;-2.433,-.1593,-.7419;-.8122,1.2704,-.0435;.0532,-1.899,-.0469;.8121,-1.2703,-.0432; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 143.8943793013 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 3.503e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.8991,.0534,.0471;1.2703,.8123,.0434;2.433,.1593,-.7418;.1593,-2.4329,.7419;-1.8992,-.0532,.047;-1.2704,-.8121,.0434;-.0533,1.8992,-.0472;-.1594,2.4332,.7416;-2.433,-.1593,-.7419;-.8122,1.2704,-.0435;.0532,-1.899,-.0469;.8121,-1.2703,-.0432; -305.11315616 143.89437930 -449.00753546 -706.85642598 257.84889052 -608.45057185 303.33741570 2.00585401 20.000027374828 20.000027374828 40.000054749655 -20.049515548636 -1.783846488967 -21.833362037604 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.9822 -529.9813 -529.9811 -529.9785 -30.4286 -29.9696 -29.9695 -29.5182 -16.2571 -15.9157 -15.9156 -15.7225 -13.1167 -12.1348 -12.1346 -11.1825 -9.9234 -9.8408 -9.8407 -9.7439 3.2048 4.3061 4.3062 4.9363 7.6794 8.9019 8.9022 9.7728 22.7784 23.4464 23.9119 23.9122 25.2660 25.8731 26.1271 26.1271 27.2665 28.1920 28.1922 29.2214 31.6001 32.0292 32.0298 33.2963 33.6891 33.6893 34.2628 37.9521 46.0956 48.2953 48.6160 48.6161 48.7150 48.8204 48.8205 48.8721 49.3491 49.3492 49.4445 49.7805 51.4054 53.9154 53.9159 54.0305 68.4120 69.3324 69.4016 69.4018 73.6345 75.1071 75.1078 75.9986 686.4647 693.2528 693.2530 696.0378 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.872303 0.453331 0.418970 0.418973 -0.872304 0.453333 -0.872300 0.418974 0.418971 0.453328 -0.872302 0.453329 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.8723 0.5467 0.5810 0.5810 8.8723 0.5467 8.8723 0.5810 0.5810 0.5467 8.8723 0.5467 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.8723 0.4533 0.4190 0.4190 -0.8723 0.4533 -0.8723 0.4190 0.4190 0.4533 -0.8723 0.4533 1.6564 0.8201 0.8046 0.8046 1.6564 0.8201 1.6564 0.8046 0.8046 0.8201 1.6564 0.8201 1.6564 0.8201 0.8046 0.8046 1.6564 0.8201 1.6564 0.8046 0.8046 0.8201 1.6564 0.8201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6558 0.8053 0.1640 0.1640 0.8053 0.6558 0.8053 0.1640 0.1640 0.8053 0.6558 0.6558 0 1 0 2 0 11 1 6 3 10 4 5 4 8 4 9 5 10 6 7 6 9 10 11 -0.003106410 -305.087299259135 -0.00001 0.00000 -0.00001 -0.00009 0.00001 -0.00008 -0.00007 0.00002 -0.00005 0.00010 0.00024 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.8991,.0533,.0471;1.2703,.8121,.0434;2.4329,.1594,-.7418;.1594,-2.4329,.742;-1.8992,-.0531,.047;-1.2704,-.812,.0435;-.0533,1.8992,-.0472;-.1596,2.4332,.7416;-2.433,-.1594,-.742;-.8121,1.2704,-.0436;.0532,-1.899,-.0469;.812,-1.2702,-.0433; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 143.8935385843 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 3.503e-02 Time for diagonalization 0.004 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 0.028 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 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.8991,.0533,.0471;1.2703,.8121,.0434;2.4329,.1594,-.7418;.1594,-2.4329,.742;-1.8992,-.0531,.047;-1.2704,-.812,.0435;-.0533,1.8992,-.0472;-.1596,2.4332,.7416;-2.433,-.1594,-.742;-.8121,1.2704,-.0436;.0532,-1.899,-.0469;.812,-1.2702,-.0433; -305.11313839 143.89353858 -449.00667697 -706.85434067 257.84766370 -608.45026429 303.33712590 2.00585491 20.000027405107 20.000027405107 40.000054810215 -20.049541062600 -1.783846392489 -21.833387455089 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.9812 -529.9803 -529.9800 -529.9774 -30.4283 -29.9694 -29.9692 -29.5179 -16.2570 -15.9155 -15.9153 -15.7219 -13.1167 -12.1346 -12.1343 -11.1823 -9.9230 -9.8406 -9.8404 -9.7437 3.2048 4.3062 4.3063 4.9364 7.6791 8.9020 8.9024 9.7727 22.7778 23.4471 23.9118 23.9121 25.2665 25.8733 26.1271 26.1273 27.2666 28.1926 28.1927 29.2220 31.6009 32.0295 32.0300 33.2965 33.6894 33.6896 34.2625 37.9527 46.0956 48.2952 48.6160 48.6161 48.7152 48.8204 48.8207 48.8721 49.3493 49.3495 49.4444 49.7807 51.4056 53.9159 53.9167 54.0306 68.4122 69.3318 69.4013 69.4016 73.6362 75.1075 75.1083 75.9968 686.4654 693.2540 693.2548 696.0388 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.872291 0.453322 0.418970 0.418977 -0.872290 0.453323 -0.872297 0.418977 0.418971 0.453318 -0.872298 0.453318 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.8723 0.5467 0.5810 0.5810 8.8723 0.5467 8.8723 0.5810 0.5810 0.5467 8.8723 0.5467 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.8723 0.4533 0.4190 0.4190 -0.8723 0.4533 -0.8723 0.4190 0.4190 0.4533 -0.8723 0.4533 1.6564 0.8201 0.8046 0.8046 1.6564 0.8201 1.6564 0.8046 0.8046 0.8201 1.6564 0.8201 1.6564 0.8201 0.8046 0.8046 1.6564 0.8201 1.6564 0.8046 0.8046 0.8201 1.6564 0.8201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6558 0.8053 0.1640 0.1640 0.8053 0.6558 0.8053 0.1640 0.1640 0.8053 0.6558 0.6558 0 1 0 2 0 11 1 6 3 10 4 5 4 8 4 9 5 10 6 7 6 9 10 11 -0.003106444 -305.087281487026 -0.00007 0.00000 -0.00006 -0.00008 0.00001 -0.00007 -0.00022 0.00005 -0.00018 0.00020 0.00051 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.8991,.0533,.0471;1.2703,.8122,.0435;2.433,.1594,-.7418;.1593,-2.433,.7419;-1.8992,-.0531,.047;-1.2704,-.812,.0435;-.0533,1.8992,-.0472;-.1595,2.4332,.7415;-2.433,-.1594,-.7419;-.8122,1.2704,-.0436;.0532,-1.899,-.0469;.8121,-1.2703,-.0433; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 143.8939270600 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 3.503e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.026 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 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.8991,.0533,.0471;1.2703,.8122,.0435;2.433,.1594,-.7418;.1593,-2.433,.7419;-1.8992,-.0531,.047;-1.2704,-.812,.0435;-.0533,1.8992,-.0472;-.1595,2.4332,.7415;-2.433,-.1594,-.7419;-.8122,1.2704,-.0436;.0532,-1.899,-.0469;.8121,-1.2703,-.0433; -305.11314940 143.89392706 -449.00707646 -706.85555115 257.84847469 -608.45037740 303.33722800 2.00585461 20.000027399382 20.000027399382 40.000054798764 -20.049517483966 -1.783846137221 -21.833363621187 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.9816 -529.9808 -529.9804 -529.9779 -30.4282 -29.9692 -29.9691 -29.5179 -16.2567 -15.9152 -15.9152 -15.7218 -13.1166 -12.1345 -12.1344 -11.1822 -9.9231 -9.8405 -9.8404 -9.7436 3.2049 4.3062 4.3063 4.9363 7.6795 8.9022 8.9023 9.7730 22.7782 23.4465 23.9119 23.9123 25.2664 25.8735 26.1271 26.1274 27.2667 28.1925 28.1927 29.2216 31.6006 32.0298 32.0300 33.2963 33.6889 33.6895 34.2631 37.9524 46.0957 48.2954 48.6161 48.6163 48.7154 48.8208 48.8209 48.8723 49.3494 49.3495 49.4448 49.7808 51.4058 53.9160 53.9161 54.0308 68.4120 69.3321 69.4012 69.4019 73.6346 75.1073 75.1078 75.9984 686.4651 693.2533 693.2536 696.0382 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.872295 0.453325 0.418972 0.418973 -0.872295 0.453326 -0.872298 0.418972 0.418972 0.453324 -0.872299 0.453324 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.8723 0.5467 0.5810 0.5810 8.8723 0.5467 8.8723 0.5810 0.5810 0.5467 8.8723 0.5467 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.8723 0.4533 0.4190 0.4190 -0.8723 0.4533 -0.8723 0.4190 0.4190 0.4533 -0.8723 0.4533 1.6564 0.8201 0.8046 0.8046 1.6564 0.8201 1.6564 0.8046 0.8046 0.8201 1.6564 0.8201 1.6564 0.8201 0.8046 0.8046 1.6564 0.8201 1.6564 0.8046 0.8046 0.8201 1.6564 0.8201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6558 0.8053 0.1640 0.1640 0.8053 0.6558 0.8053 0.1640 0.1640 0.8053 0.6558 0.6558 0 1 0 2 0 11 1 6 3 10 4 5 4 8 4 9 5 10 6 7 6 9 10 11 -0.003106401 -305.087292322077 -0.00000 -0.00000 -0.00000 -0.00003 0.00000 -0.00002 -0.00002 0.00002 -0.00000 0.00002 0.00006 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.8991,.0533,.0472;1.2704,.8122,.0434;2.433,.1594,-.7417;.1593,-2.433,.7419;-1.8992,-.0531,.047;-1.2704,-.812,.0435;-.0533,1.8992,-.0472;-.1595,2.4332,.7416;-2.4331,-.1594,-.7419;-.8122,1.2704,-.0437;.0532,-1.899,-.0469;.8121,-1.2703,-.0434; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 143.8936628714 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 3.504e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.012 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 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.8991,.0533,.0472;1.2704,.8122,.0434;2.433,.1594,-.7417;.1593,-2.433,.7419;-1.8992,-.0531,.047;-1.2704,-.812,.0435;-.0533,1.8992,-.0472;-.1595,2.4332,.7416;-2.4331,-.1594,-.7419;-.8122,1.2704,-.0437;.0532,-1.899,-.0469;.8121,-1.2703,-.0434; -305.11314389 143.89366287 -449.00680676 -706.85488698 257.84808022 -608.45035587 303.33721198 2.00585465 20.000027400010 20.000027400010 40.000054800021 -20.049532205208 -1.783846226849 -21.833378432057 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.9814 -529.9806 -529.9801 -529.9776 -30.4282 -29.9693 -29.9691 -29.5179 -16.2567 -15.9154 -15.9152 -15.7220 -13.1166 -12.1346 -12.1343 -11.1822 -9.9231 -9.8405 -9.8403 -9.7436 3.2049 4.3063 4.3063 4.9364 7.6794 8.9020 8.9022 9.7728 22.7781 23.4464 23.9120 23.9122 25.2664 25.8735 26.1271 26.1274 27.2668 28.1924 28.1927 29.2217 31.6005 32.0294 32.0299 33.2963 33.6893 33.6895 34.2629 37.9527 46.0957 48.2954 48.6161 48.6162 48.7153 48.8207 48.8208 48.8722 49.3493 49.3495 49.4447 49.7808 51.4055 53.9157 53.9163 54.0309 68.4119 69.3318 69.4010 69.4016 73.6344 75.1072 75.1077 75.9984 686.4653 693.2531 693.2538 696.0382 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.872291 0.453326 0.418968 0.418975 -0.872292 0.453326 -0.872298 0.418975 0.418968 0.453321 -0.872299 0.453322 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.8723 0.5467 0.5810 0.5810 8.8723 0.5467 8.8723 0.5810 0.5810 0.5467 8.8723 0.5467 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.8723 0.4533 0.4190 0.4190 -0.8723 0.4533 -0.8723 0.4190 0.4190 0.4533 -0.8723 0.4533 1.6564 0.8201 0.8046 0.8046 1.6564 0.8201 1.6564 0.8046 0.8046 0.8201 1.6564 0.8201 1.6564 0.8201 0.8046 0.8046 1.6564 0.8201 1.6564 0.8046 0.8046 0.8201 1.6564 0.8201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6558 0.8053 0.1640 0.1640 0.8053 0.6558 0.8053 0.1640 0.1640 0.8053 0.6558 0.6558 0 1 0 2 0 11 1 6 3 10 4 5 4 8 4 9 5 10 6 7 6 9 10 11 -0.003106397 -305.087287139811 -0.00005 0.00000 -0.00005 -0.00012 0.00001 -0.00010 -0.00021 0.00005 -0.00017 0.00020 0.00051 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.8991,.0533,.0472;1.2703,.8122,.0435;2.433,.1594,-.7417;.1593,-2.433,.7419;-1.8992,-.0531,.047;-1.2704,-.812,.0435;-.0533,1.8992,-.0473;-.1595,2.4332,.7415;-2.4331,-.1594,-.7419;-.8122,1.2704,-.0436;.0532,-1.899,-.047;.8121,-1.2703,-.0433; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 143.8932975351 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 3.504e-02 Time for diagonalization 0.004 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 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 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.8991,.0533,.0472;1.2703,.8122,.0435;2.433,.1594,-.7417;.1593,-2.433,.7419;-1.8992,-.0531,.047;-1.2704,-.812,.0435;-.0533,1.8992,-.0473;-.1595,2.4332,.7415;-2.4331,-.1594,-.7419;-.8122,1.2704,-.0436;.0532,-1.899,-.047;.8121,-1.2703,-.0433; -305.11314628 143.89329754 -449.00644381 -706.85412484 257.84768103 -608.45039043 303.33724415 2.00585455 20.000027401027 20.000027401027 40.000054802053 -20.049527571004 -1.783845664037 -21.833373235042 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.9816 -529.9808 -529.9804 -529.9779 -30.4283 -29.9694 -29.9693 -29.5180 -16.2569 -15.9154 -15.9153 -15.7220 -13.1166 -12.1346 -12.1344 -11.1823 -9.9232 -9.8406 -9.8405 -9.7437 3.2049 4.3062 4.3063 4.9363 7.6793 8.9021 8.9021 9.7727 22.7781 23.4466 23.9119 23.9122 25.2664 25.8734 26.1272 26.1274 27.2667 28.1925 28.1925 29.2218 31.6005 32.0294 32.0298 33.2963 33.6891 33.6895 34.2627 37.9526 46.0956 48.2953 48.6160 48.6161 48.7152 48.8206 48.8207 48.8721 49.3493 49.3494 49.4445 49.7807 51.4056 53.9159 53.9163 54.0308 68.4119 69.3318 69.4011 69.4015 73.6349 75.1073 75.1077 75.9977 686.4651 693.2533 693.2536 696.0380 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.872294 0.453324 0.418972 0.418974 -0.872295 0.453325 -0.872296 0.418973 0.418972 0.453321 -0.872297 0.453321 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.8723 0.5467 0.5810 0.5810 8.8723 0.5467 8.8723 0.5810 0.5810 0.5467 8.8723 0.5467 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.8723 0.4533 0.4190 0.4190 -0.8723 0.4533 -0.8723 0.4190 0.4190 0.4533 -0.8723 0.4533 1.6564 0.8201 0.8046 0.8046 1.6564 0.8201 1.6564 0.8046 0.8046 0.8201 1.6564 0.8201 1.6564 0.8201 0.8046 0.8046 1.6564 0.8201 1.6564 0.8046 0.8046 0.8201 1.6564 0.8201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6558 0.8053 0.1640 0.1640 0.8053 0.6558 0.8053 0.1640 0.1640 0.8053 0.6558 0.6558 0 1 0 2 0 11 1 6 3 10 4 5 4 8 4 9 5 10 6 7 6 9 10 11 -0.003106398 -305.087289646222 -0.00002 -0.00000 -0.00002 -0.00004 0.00000 -0.00003 -0.00009 0.00002 -0.00006 0.00007 0.00019 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.8991,.0533,.0472;1.2703,.8122,.0435;2.433,.1594,-.7417;.1593,-2.433,.7419;-1.8992,-.0531,.047;-1.2704,-.812,.0435;-.0533,1.8992,-.0473;-.1595,2.4332,.7415;-2.4331,-.1594,-.7419;-.8122,1.2704,-.0436;.0532,-1.899,-.047;.8121,-1.2703,-.0433; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 143.8932975351 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 3.504e-02 Time for diagonalization 0.004 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 0.013 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 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.8991,.0533,.0472;1.2703,.8122,.0435;2.433,.1594,-.7417;.1593,-2.433,.7419;-1.8992,-.0531,.047;-1.2704,-.812,.0435;-.0533,1.8992,-.0473;-.1595,2.4332,.7415;-2.4331,-.1594,-.7419;-.8122,1.2704,-.0436;.0532,-1.899,-.047;.8121,-1.2703,-.0433; -305.11314449 143.89329754 -449.00644203 -706.85410615 257.84766412 -608.45036610 303.33722160 2.00585462 20.000027401168 20.000027401168 40.000054802336 -20.049530907460 -1.783845789916 -21.833376697376 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.9815 -529.9807 -529.9802 -529.9777 -30.4283 -29.9694 -29.9692 -29.5180 -16.2568 -15.9154 -15.9152 -15.7220 -13.1166 -12.1346 -12.1343 -11.1823 -9.9231 -9.8406 -9.8404 -9.7437 3.2049 4.3062 4.3063 4.9363 7.6793 8.9021 8.9022 9.7727 22.7782 23.4466 23.9119 23.9122 25.2665 25.8734 26.1272 26.1273 27.2667 28.1925 28.1926 29.2218 31.6005 32.0296 32.0298 33.2963 33.6892 33.6896 34.2628 37.9526 46.0956 48.2953 48.6161 48.6162 48.7153 48.8206 48.8208 48.8722 49.3493 49.3495 49.4446 49.7807 51.4056 53.9159 53.9163 54.0308 68.4119 69.3319 69.4012 69.4015 73.6349 75.1073 75.1078 75.9977 686.4652 693.2533 693.2538 696.0382 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.872290 0.453322 0.418971 0.418974 -0.872291 0.453323 -0.872298 0.418974 0.418971 0.453321 -0.872298 0.453320 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.8723 0.5467 0.5810 0.5810 8.8723 0.5467 8.8723 0.5810 0.5810 0.5467 8.8723 0.5467 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.8723 0.4533 0.4190 0.4190 -0.8723 0.4533 -0.8723 0.4190 0.4190 0.4533 -0.8723 0.4533 1.6564 0.8201 0.8046 0.8046 1.6564 0.8201 1.6564 0.8046 0.8046 0.8201 1.6564 0.8201 1.6564 0.8201 0.8046 0.8046 1.6564 0.8201 1.6564 0.8046 0.8046 0.8201 1.6564 0.8201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6558 0.8053 0.1640 0.1640 0.8053 0.6558 0.8053 0.1640 0.1640 0.8053 0.6558 0.6558 0 1 0 2 0 11 1 6 3 10 4 5 4 8 4 9 5 10 6 7 6 9 10 11 -0.003106398 -305.087287860707 -0.00002 -0.00000 -0.00002 -0.00004 0.00000 -0.00003 -0.00009 0.00002 -0.00006 0.00008 0.00019