Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 O H H O H H O H H 1 2 2 1 2 2 1 2 2 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.5218,.561,.0149;-1.1417,-.3362,-.0062;-1.9219,.6467,.8812;.2887,-1.5621,-.0014;.9028,-.8065,-.0237;.3815,-1.9932,-.8527;1.2404,1.049,-.2271;1.6297,1.606,.4509;.281,1.2056,-.1863; 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 213 RIJ-ON(X) (HFX calculated with O(N)) on functions 213 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 57 ENuc 84.8036562371 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 4.629e-02 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.007 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 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.5218,.561,.0149;-1.1417,-.3362,-.0062;-1.9219,.6467,.8812;.2887,-1.5621,-.0014;.9028,-.8065,-.0237;.3815,-1.9932,-.8527;1.2404,1.049,-.2271;1.6297,1.606,.4509;.281,1.2056,-.1863; -228.82160103 84.80365624 -313.62525727 -483.83138863 170.20613136 -456.32282384 227.50122280 2.00580383 15.000011509748 15.000011509748 30.000023019497 -15.032873218969 -1.333570841119 -16.366444060088 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 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 -530.1029 -530.0924 -530.0051 -30.4068 -29.9269 -29.8668 -16.4726 -15.7914 -15.7197 -12.4630 -12.2687 -11.5630 -10.1793 -9.8247 -9.7146 3.1532 4.4162 4.4780 7.3572 7.7147 7.8693 22.9294 24.0515 24.3122 25.6205 25.9363 26.6898 27.0671 28.0277 28.3825 29.0783 32.2543 32.5270 32.8841 33.7987 34.1573 47.4020 47.6399 48.3524 48.7528 48.7796 48.8272 49.3432 49.4607 49.7065 51.8800 52.1659 54.9492 65.9425 67.3073 67.7080 72.6530 73.5609 73.8608 688.3927 688.5431 693.8769 0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.857418 0.438510 0.414118 -0.855478 0.442756 0.419197 -0.858632 0.416784 0.440164 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.8574 0.5615 0.5859 8.8555 0.5572 0.5808 8.8586 0.5832 0.5598 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8574 0.4385 0.4141 -0.8555 0.4428 0.4192 -0.8586 0.4168 0.4402 1.6533 0.8268 0.8088 1.6642 0.8217 0.8047 1.6530 0.8075 0.8236 1.6533 0.8268 0.8088 1.6642 0.8217 0.8047 1.6530 0.8075 0.8236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7042 0.8101 0.1152 0.1248 0.7081 0.8062 0.1145 0.8071 0.7092 0 1 0 2 0 8 1 3 3 4 3 5 4 6 6 7 6 8 -0.001970704 -228.803816896837 0.09733 0.00835 0.10568 0.18878 -0.03802 0.15076 0.57461 -0.07243 0.50218 0.53486 1.35952 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 O H H O H H O H H 1 2 2 1 2 2 1 2 2 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.5276,.5602,.0138;-1.1378,-.3326,.0021;-1.9239,.6509,.8813;.2926,-1.5657,.0001;.8951,-.8014,-.0252;.391,-1.9942,-.8515;1.2413,1.0626,-.2443;1.6272,1.5829,.4629;.2809,1.2077,-.1896; 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 213 RIJ-ON(X) (HFX calculated with O(N)) on functions 213 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 57 ENuc 84.6287163736 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 4.623e-02 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.008 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 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.5276,.5602,.0138;-1.1378,-.3326,.0021;-1.9239,.6509,.8813;.2926,-1.5657,.0001;.8951,-.8014,-.0252;.391,-1.9942,-.8515;1.2413,1.0626,-.2443;1.6272,1.5829,.4629;.2809,1.2077,-.1896; -228.82148579 84.62871637 -313.45020216 -483.45656921 170.00636705 -456.32474722 227.50326144 2.00579431 15.000011643199 15.000011643199 30.000023286398 -15.032757550206 -1.333387124829 -16.366144675035 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 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 -530.1263 -530.1159 -530.0290 -30.4295 -29.9596 -29.8952 -16.4816 -15.8081 -15.7390 -12.4663 -12.2847 -11.6155 -10.1906 -9.8480 -9.7469 3.1283 4.4063 4.4627 7.3157 7.6877 7.8517 22.9091 24.0750 24.2671 25.6560 25.9664 26.7136 27.0730 28.0319 28.3866 29.0183 32.2898 32.4590 32.7329 33.8250 34.1309 47.3771 47.5969 48.3048 48.7328 48.7428 48.8056 49.3481 49.4480 49.6962 51.8915 52.0742 55.0260 66.0159 67.2410 67.6840 72.7438 73.4492 73.8022 688.3559 688.5316 693.9076 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.856647 0.437899 0.414053 -0.854963 0.440705 0.419799 -0.856530 0.416468 0.439217 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.8566 0.5621 0.5859 8.8550 0.5593 0.5802 8.8565 0.5835 0.5608 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8566 0.4379 0.4141 -0.8550 0.4407 0.4198 -0.8565 0.4165 0.4392 1.6540 0.8273 0.8088 1.6643 0.8239 0.8042 1.6555 0.8076 0.8246 1.6540 0.8273 0.8088 1.6643 0.8239 0.8042 1.6555 0.8076 0.8246 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7049 0.8102 0.1151 0.1244 0.7092 0.8060 0.1156 0.8076 0.7102 0 1 0 2 0 8 1 3 3 4 3 5 4 6 6 7 6 8 -0.001969633 -228.803887155314 0.09976 0.00694 0.10670 0.16553 -0.03450 0.13102 0.61671 -0.08029 0.53642 0.56240 1.42951 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 O H H O H H O H H 1 2 2 1 2 2 1 2 2 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.5254,.5623,.0196;-1.1458,-.334,.0075;-1.9275,.6526,.8845;.3007,-1.5643,.0053;.8981,-.798,-.0369;.3969,-1.9995,-.8431;1.2422,1.0789,-.263;1.617,1.5455,.49;.2826,1.2269,-.2145; 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 213 RIJ-ON(X) (HFX calculated with O(N)) on functions 213 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 57 ENuc 84.4774191580 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 4.660e-02 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.008 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 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.5254,.5623,.0196;-1.1458,-.334,.0075;-1.9275,.6526,.8845;.3007,-1.5643,.0053;.8981,-.798,-.0369;.3969,-1.9995,-.8431;1.2422,1.0789,-.263;1.617,1.5455,.49;.2826,1.2269,-.2145; -228.82130599 84.47741916 -313.29872515 -483.15558980 169.85686464 -456.32287483 227.50156884 2.00580100 15.000011635775 15.000011635775 30.000023271551 -15.032208145481 -1.333143478552 -16.365351624033 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 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 -530.1353 -530.1134 -530.0320 -30.4222 -29.9595 -29.9039 -16.4328 -15.8117 -15.7337 -12.4510 -12.3004 -11.6382 -10.2057 -9.8398 -9.7384 3.1145 4.3901 4.4560 7.2777 7.6614 7.8009 22.8987 24.0610 24.2313 25.6470 26.0171 26.7842 27.0550 27.9999 28.4319 28.9568 32.3075 32.4283 32.5810 33.8549 34.1091 47.3839 47.6015 48.2994 48.7264 48.7454 48.8091 49.3631 49.4274 49.6791 51.8568 51.9871 55.0339 65.8718 67.1688 67.6056 72.6879 73.4183 73.7543 688.3062 688.5059 693.7832 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.856876 0.437658 0.414056 -0.854508 0.438869 0.419273 -0.853841 0.415401 0.439968 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.8569 0.5623 0.5859 8.8545 0.5611 0.5807 8.8538 0.5846 0.5600 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8569 0.4377 0.4141 -0.8545 0.4389 0.4193 -0.8538 0.4154 0.4400 1.6527 0.8272 0.8088 1.6633 0.8256 0.8046 1.6590 0.8082 0.8235 1.6527 0.8272 0.8088 1.6633 0.8256 0.8046 1.6590 0.8082 0.8235 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7072 0.8102 0.1118 0.1220 0.7108 0.8066 0.1160 0.8087 0.7123 0 1 0 2 0 8 1 3 3 4 3 5 4 6 6 7 6 8 -0.001967857 -228.803943057721 0.07175 0.00911 0.08087 0.11625 -0.02405 0.09220 0.63562 -0.08452 0.55111 0.56459 1.43506 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 O H H O H H O H H 1 2 2 1 2 2 1 2 2 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.5274,.5641,.0212;-1.1459,-.3312,.009;-1.9296,.6539,.8861;.3051,-1.5645,.0063;.9005,-.7973,-.0483;.395,-2.0061,-.8397;1.2451,1.0784,-.2582;1.6106,1.5451,.4946;.2853,1.2279,-.2215; 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 213 RIJ-ON(X) (HFX calculated with O(N)) on functions 213 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 57 ENuc 84.4376595020 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 4.666e-02 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.007 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 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.5274,.5641,.0212;-1.1459,-.3312,.009;-1.9296,.6539,.8861;.3051,-1.5645,.0063;.9005,-.7973,-.0483;.395,-2.0061,-.8397;1.2451,1.0784,-.2582;1.6106,1.5451,.4946;.2853,1.2279,-.2215; -228.82125647 84.43765950 -313.25891597 -483.07309518 169.81417921 -456.32922676 227.50797029 2.00577248 15.000011761174 15.000011761174 30.000023522348 -15.033071805808 -1.333153609831 -16.366225415639 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 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 -530.1425 -530.1047 -530.0320 -30.4278 -29.9751 -29.9058 -16.4436 -15.8093 -15.7444 -12.4540 -12.3016 -11.6406 -10.2081 -9.8423 -9.7403 3.1195 4.4065 4.4564 7.2757 7.6591 7.7962 22.9298 24.0685 24.2326 25.6426 26.0355 26.8026 27.0588 28.0221 28.4121 28.9356 32.3035 32.4134 32.6002 33.8408 34.1193 47.3689 47.5981 48.2933 48.7267 48.7311 48.8106 49.3532 49.4273 49.6781 51.8735 51.9878 55.0323 65.8805 67.2273 67.5857 72.7377 73.4175 73.7681 688.3016 688.5089 693.7617 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.857020 0.437315 0.414208 -0.854549 0.439158 0.418760 -0.854293 0.416316 0.440104 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.8570 0.5627 0.5858 8.8545 0.5608 0.5812 8.8543 0.5837 0.5599 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8570 0.4373 0.4142 -0.8545 0.4392 0.4188 -0.8543 0.4163 0.4401 1.6521 0.8275 0.8088 1.6629 0.8252 0.8050 1.6589 0.8074 0.8232 1.6521 0.8275 0.8088 1.6629 0.8252 0.8050 1.6589 0.8074 0.8232 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7079 0.8101 0.1108 0.1214 0.7107 0.8070 0.1158 0.8079 0.7131 0 1 0 2 0 8 1 3 3 4 3 5 4 6 6 7 6 8 -0.001966244 -228.803968464615 0.05845 0.01264 0.07109 0.11334 -0.02002 0.09331 0.61718 -0.07915 0.53803 0.55067 1.39970 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 O H H O H H O H H 1 2 2 1 2 2 1 2 2 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.5336,.5643,.021;-1.1485,-.3291,.0146;-1.9318,.6607,.8872;.3118,-1.5593,.0065;.9071,-.7925,-.0628;.3975,-2.0155,-.8328;1.2466,1.0857,-.2656;1.6034,1.5269,.5075;.2862,1.2291,-.226; 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 213 RIJ-ON(X) (HFX calculated with O(N)) on functions 213 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 57 ENuc 84.3404920570 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 4.678e-02 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.008 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 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.5336,.5643,.021;-1.1485,-.3291,.0146;-1.9318,.6607,.8872;.3118,-1.5593,.0065;.9071,-.7925,-.0628;.3975,-2.0155,-.8328;1.2466,1.0857,-.2656;1.6034,1.5269,.5075;.2862,1.2291,-.226; -228.82116208 84.34049206 -313.16165414 -482.87526025 169.71360612 -456.32568311 227.50452103 2.00578732 15.000011848038 15.000011848038 30.000023696077 -15.032442829010 -1.333009171658 -16.365452000668 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 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 -530.1543 -530.1098 -530.0358 -30.4277 -29.9790 -29.9093 -16.4303 -15.8108 -15.7471 -12.4519 -12.3031 -11.6544 -10.2103 -9.8434 -9.7500 3.1065 4.3949 4.4468 7.2520 7.6429 7.7826 22.9485 24.0570 24.2059 25.6447 26.0541 26.8023 27.0771 28.0164 28.4128 28.8961 32.2759 32.3638 32.6043 33.8369 34.1039 47.3695 47.5879 48.2850 48.7138 48.7356 48.8104 49.3616 49.4199 49.6776 51.8517 51.9563 55.0469 65.8500 67.2047 67.5554 72.7297 73.3832 73.7196 688.2779 688.5009 693.7371 0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.856636 0.437271 0.414035 -0.854997 0.438567 0.418749 -0.852466 0.415879 0.439597 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.8566 0.5627 0.5860 8.8550 0.5614 0.5813 8.8525 0.5841 0.5604 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8566 0.4373 0.4140 -0.8550 0.4386 0.4187 -0.8525 0.4159 0.4396 1.6522 0.8274 0.8089 1.6616 0.8257 0.8050 1.6611 0.8076 0.8236 1.6522 0.8274 0.8089 1.6616 0.8257 0.8050 1.6611 0.8076 0.8236 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.7088 0.8103 0.1102 0.1203 0.7106 0.8070 0.1164 0.8084 0.7142 0 1 0 2 0 8 1 3 3 4 3 5 4 6 6 7 6 8 -0.001964826 -228.803979461562 0.05365 0.01372 0.06736 0.08164 -0.01404 0.06760 0.63590 -0.08373 0.55217 0.56036 1.42431 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 O H H O H H O H H 1 2 2 1 2 2 1 2 2 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.5333,.564,.0213;-1.1484,-.3294,.0157;-1.931,.6621,.8875;.3124,-1.5585,.0053;.9058,-.7905,-.0636;.3995,-2.0173,-.8321;1.2459,1.0854,-.2656;1.602,1.5232,.5089;.2859,1.2313,-.228; 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 213 RIJ-ON(X) (HFX calculated with O(N)) on functions 213 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 57 ENuc 84.3647833887 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 4.676e-02 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.007 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 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.5333,.564,.0213;-1.1484,-.3294,.0157;-1.931,.6621,.8875;.3124,-1.5585,.0053;.9058,-.7905,-.0636;.3995,-2.0173,-.8321;1.2459,1.0854,-.2656;1.602,1.5232,.5089;.2859,1.2313,-.228; -228.82117693 84.36478339 -313.18596032 -482.92271381 169.73675349 -456.32715316 227.50597623 2.00578095 15.000011886679 15.000011886679 30.000023773359 -15.032767877650 -1.333055280330 -16.365823157980 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 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 -530.1518 -530.0998 -530.0331 -30.4289 -29.9809 -29.9066 -16.4352 -15.8185 -15.7489 -12.4482 -12.3007 -11.6489 -10.2105 -9.8414 -9.7475 3.1109 4.4010 4.4502 7.2555 7.6486 7.7892 22.9559 24.0681 24.2088 25.6385 26.0536 26.7990 27.0782 28.0071 28.4149 28.9007 32.2823 32.3788 32.6053 33.8448 34.1011 47.3716 47.5909 48.2899 48.7142 48.7400 48.8101 49.3607 49.4215 49.6788 51.8624 51.9520 55.0459 65.8484 67.2307 67.5633 72.7379 73.4092 73.7325 688.2803 688.5113 693.7423 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.856774 0.437350 0.413990 -0.855389 0.438656 0.418800 -0.852276 0.415954 0.439689 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.8568 0.5627 0.5860 8.8554 0.5613 0.5812 8.8523 0.5840 0.5603 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8568 0.4373 0.4140 -0.8554 0.4387 0.4188 -0.8523 0.4160 0.4397 1.6520 0.8273 0.8089 1.6611 0.8257 0.8051 1.6616 0.8075 0.8235 1.6520 0.8273 0.8089 1.6611 0.8257 0.8051 1.6616 0.8075 0.8235 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7087 0.8103 0.1100 0.1203 0.7102 0.8069 0.1168 0.8083 0.7143 0 1 0 2 0 8 1 3 3 4 3 5 4 6 6 7 6 8 -0.001965301 -228.803983477971 0.05312 0.01470 0.06781 0.08121 -0.01279 0.06842 0.63776 -0.08436 0.55340 0.56172 1.42779 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 O H H O H H O H H 1 2 2 1 2 2 1 2 2 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.5333,.564,.0213;-1.1484,-.3294,.0157;-1.931,.6621,.8875;.3124,-1.5585,.0053;.9058,-.7905,-.0636;.3995,-2.0173,-.8321;1.2459,1.0854,-.2656;1.602,1.5232,.5089;.2859,1.2313,-.228; 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 213 RIJ-ON(X) (HFX calculated with O(N)) on functions 213 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 57 ENuc 84.3647833887 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 4.676e-02 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.007 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 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.5333,.564,.0213;-1.1484,-.3294,.0157;-1.931,.6621,.8875;.3124,-1.5585,.0053;.9058,-.7905,-.0636;.3995,-2.0173,-.8321;1.2459,1.0854,-.2656;1.602,1.5232,.5089;.2859,1.2313,-.228; -228.82118733 84.36478339 -313.18597072 -482.92331665 169.73734593 -456.32780960 227.50662227 2.00577814 15.000011886539 15.000011886539 30.000023773078 -15.032786917374 -1.333056053181 -16.365842970555 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 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 -530.1547 -530.1027 -530.0332 -30.4295 -29.9817 -29.9069 -16.4357 -15.8192 -15.7491 -12.4490 -12.3011 -11.6495 -10.2111 -9.8423 -9.7478 3.1107 4.4007 4.4501 7.2552 7.6484 7.7891 22.9557 24.0678 24.2087 25.6380 26.0531 26.7987 27.0778 28.0068 28.4146 28.9001 32.2818 32.3783 32.6049 33.8441 34.1007 47.3710 47.5905 48.2895 48.7135 48.7396 48.8099 49.3601 49.4211 49.6784 51.8620 51.9517 55.0455 65.8479 67.2301 67.5631 72.7375 73.4087 73.7323 688.2781 688.5101 693.7407 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.856774 0.437354 0.413990 -0.855428 0.438675 0.418817 -0.852312 0.415972 0.439705 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.8568 0.5626 0.5860 8.8554 0.5613 0.5812 8.8523 0.5840 0.5603 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8568 0.4374 0.4140 -0.8554 0.4387 0.4188 -0.8523 0.4160 0.4397 1.6520 0.8273 0.8089 1.6610 0.8257 0.8050 1.6616 0.8075 0.8235 1.6520 0.8273 0.8089 1.6610 0.8257 0.8050 1.6616 0.8075 0.8235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7087 0.8103 0.1100 0.1203 0.7102 0.8069 0.1168 0.8083 0.7143 0 1 0 2 0 8 1 3 3 4 3 5 4 6 6 7 6 8 -0.001965301 -228.803993883220 0.05312 0.01468 0.06780 0.08121 -0.01276 0.06845 0.63776 -0.08438 0.55338 0.56170 1.42774