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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:-.0367,-.7951,.155;-1.3106,-.8314,-.3881;.0127,-1.3516,1.3978;.913,-1.2755,-.7179;.3193,.7389,.3531;.8747,1.1212,-.3823;-.4936,1.289,.533;2.8067,1.5439,-1.2372;-2.0223,1.8041,.8326;-2.238,1.6503,1.7572;-2.4994,1.1228,.3448;1.9185,1.4526,-1.5941;1.9162,.6132,-2.0672; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 353.8892054310 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.005e-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 0.006 sec Total time needed 0.011 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 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:-.0367,-.7951,.155;-1.3106,-.8314,-.3881;.0127,-1.3516,1.3978;.913,-1.2755,-.7179;.3193,.7389,.3531;.8747,1.1212,-.3823;-.4936,1.289,.533;2.8067,1.5439,-1.2372;-2.0223,1.8041,.8326;-2.238,1.6503,1.7572;-2.4994,1.1228,.3448;1.9185,1.4526,-1.5941;1.9162,.6132,-2.0672; -552.82265984 353.88920543 -906.71186527 -1472.71225999 566.00039472 -1102.36873916 549.54607932 2.00596234 31.000023811135 31.000023811135 62.000047622271 -34.193976313079 -2.840579606597 -37.034555919676 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4461 -681.4021 -681.1391 -531.8030 -531.7960 -531.6901 -192.1509 -35.4447 -34.2187 -34.0679 -32.1624 -31.7504 -31.4154 -18.1819 -17.5294 -17.4691 -17.3540 -15.7491 -15.0251 -14.8805 -13.8641 -13.5778 -13.0140 -12.4572 -12.3826 -11.9286 -11.7877 -11.4630 -11.3101 -11.2401 -11.1447 2.3837 2.7013 4.7357 4.9645 5.7707 7.2833 7.5384 7.9214 8.8970 9.3979 10.5630 13.6084 13.9888 15.3324 21.7488 22.1610 22.7793 23.7732 24.8672 25.3257 25.4042 26.2027 26.9528 29.1506 29.6362 29.7573 30.2540 30.5375 31.2193 31.5475 33.0051 33.3169 33.4346 33.8685 34.7734 34.8954 35.2574 35.6500 35.8939 36.3216 36.8524 37.3716 37.7485 38.1323 39.0905 40.5844 45.2572 45.4512 45.6045 46.7165 46.9363 47.1933 47.3813 47.4779 47.5430 48.2924 48.7158 49.1146 49.9449 51.2297 52.3820 53.0525 54.0188 55.5458 57.2237 63.6529 63.8510 66.0662 67.1921 69.9858 70.0790 71.8495 72.0033 72.7706 76.3730 79.9347 88.8033 88.8655 89.6924 269.7460 687.0910 688.9919 696.0215 890.9641 891.2926 899.8830 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.743517 -0.387024 -0.347262 -0.379698 -0.812906 0.504931 0.503326 0.445500 -0.818234 0.446791 0.458532 -0.815736 0.458264 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2565 9.3870 9.3473 9.3797 8.8129 0.4951 0.4967 0.5545 8.8182 0.5532 0.5415 8.8157 0.5417 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7435 -0.3870 -0.3473 -0.3797 -0.8129 0.5049 0.5033 0.4455 -0.8182 0.4468 0.4585 -0.8157 0.4583 3.5985 1.0215 1.0704 1.0289 1.8290 0.7669 0.7681 0.7827 1.7411 0.7818 0.7826 1.7410 0.7798 3.5985 1.0215 1.0704 1.0289 1.8290 0.7669 0.7681 0.7827 1.7411 0.7818 0.7826 1.7410 0.7798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9577 1.0356 0.9711 0.5961 0.5891 0.5944 0.1747 0.1715 0.7827 0.7821 0.7560 0.7614 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 8 7 11 8 9 8 10 11 12 -0.003989953 -552.779987515779 0.79967 -0.48898 0.31069 10.80347 -9.22569 1.57778 -1.37373 1.24083 -0.13291 1.61356 4.10135 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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:-.0363,-.7938,.1543;-1.3094,-.8317,-.389;.0133,-1.3499,1.3968;.9147,-1.2739,-.7177;.3192,.7401,.3516;.8729,1.1226,-.385;-.4942,1.2892,.5326;2.8079,1.5408,-1.238;-2.0223,1.8033,.8336;-2.236,1.647,1.7576;-2.5016,1.1249,.3446;1.9193,1.4526,-1.593;1.9128,.6112,-2.0616; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 353.9925752752 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.001e-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 0.006 sec Total time needed 0.011 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 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:-.0363,-.7938,.1543;-1.3094,-.8317,-.389;.0133,-1.3499,1.3968;.9147,-1.2739,-.7177;.3192,.7401,.3516;.8729,1.1226,-.385;-.4942,1.2892,.5326;2.8079,1.5408,-1.238;-2.0223,1.8033,.8336;-2.236,1.647,1.7576;-2.5016,1.1249,.3446;1.9193,1.4526,-1.593;1.9128,.6112,-2.0616; -552.82268686 353.99257528 -906.81526213 -1472.91240459 566.09714245 -1102.37606526 549.55337840 2.00594903 31.000022691625 31.000022691625 62.000045383250 -34.194912713264 -2.840697252042 -37.035609965305 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4456 -681.4057 -681.1383 -531.7995 -531.7952 -531.6942 -192.1483 -35.4493 -34.2215 -34.0714 -32.1678 -31.7592 -31.4207 -18.1865 -17.5331 -17.4700 -17.3637 -15.7528 -15.0288 -14.8838 -13.8679 -13.5833 -13.0171 -12.4602 -12.3851 -11.9312 -11.7892 -11.4643 -11.3130 -11.2419 -11.1461 2.3897 2.7042 4.7429 4.9652 5.7769 7.2862 7.5409 7.9232 8.9038 9.4019 10.5651 13.6159 13.9899 15.3421 21.7361 22.1588 22.7746 23.7776 24.8665 25.3348 25.4111 26.2067 26.9513 29.1439 29.6356 29.7536 30.2548 30.5356 31.2451 31.5417 33.0033 33.3122 33.4311 33.8670 34.7724 34.8978 35.2557 35.6511 35.8940 36.3272 36.8588 37.3748 37.7493 38.1347 39.1026 40.5874 45.2734 45.4546 45.6121 46.7133 46.9315 47.1923 47.3839 47.4729 47.5331 48.2901 48.7152 49.1297 49.9450 51.2343 52.3854 53.0487 54.0188 55.5533 57.2391 63.6640 63.8624 66.0835 67.2085 69.9936 70.0879 71.8700 72.0192 72.7855 76.3807 79.9517 88.8163 88.8750 89.6984 269.7601 687.1017 688.9996 696.0296 890.9721 891.3018 899.8917 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.742605 -0.386569 -0.346929 -0.379893 -0.812844 0.504949 0.503404 0.445623 -0.818227 0.446938 0.458559 -0.815899 0.458283 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2574 9.3866 9.3469 9.3799 8.8128 0.4951 0.4966 0.5544 8.8182 0.5531 0.5414 8.8159 0.5417 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7426 -0.3866 -0.3469 -0.3799 -0.8128 0.5049 0.5034 0.4456 -0.8182 0.4469 0.4586 -0.8159 0.4583 3.5998 1.0221 1.0708 1.0286 1.8291 0.7668 0.7680 0.7827 1.7412 0.7817 0.7825 1.7410 0.7799 3.5998 1.0221 1.0708 1.0286 1.8291 0.7668 0.7680 0.7827 1.7412 0.7817 0.7825 1.7410 0.7799 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9586 1.0361 0.9705 0.5966 0.5889 0.5943 0.1749 0.1715 0.7826 0.7820 0.7562 0.7611 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 8 7 11 8 9 8 10 11 12 -0.003992043 -552.779982272242 0.79039 -0.48739 0.30300 10.79374 -9.21948 1.57425 -1.36936 1.23830 -0.13106 1.60850 4.08847 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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:-.0345,-.7896,.1518;-1.3047,-.8312,-.3951;.013,-1.3457,1.3937;.9211,-1.268,-.7167;.318,.7441,.3498;.873,1.129,-.3851;-.4971,1.2907,.5306;2.8072,1.5344,-1.24;-2.023,1.8018,.8376;-2.2318,1.637,1.7607;-2.5067,1.1305,.3441;1.9184,1.4482,-1.5933;1.9077,.6013,-2.0513; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 354.2248859574 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 1.996e-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 0.006 sec Total time needed 0.010 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 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:-.0345,-.7896,.1518;-1.3047,-.8312,-.3951;.013,-1.3457,1.3937;.9211,-1.268,-.7167;.318,.7441,.3498;.873,1.129,-.3851;-.4971,1.2907,.5306;2.8072,1.5344,-1.24;-2.023,1.8018,.8376;-2.2318,1.637,1.7607;-2.5067,1.1305,.3441;1.9184,1.4482,-1.5933;1.9077,.6013,-2.0513; -552.82277453 354.22488596 -907.04766049 -1473.36935887 566.32169838 -1102.38351573 549.56074119 2.00593571 31.000019966352 31.000019966352 62.000039932704 -34.195872674649 -2.840873138703 -37.036745813352 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4455 -681.4070 -681.1391 -531.7927 -531.7907 -531.6991 -192.1427 -35.4550 -34.2239 -34.0767 -32.1720 -31.7678 -31.4237 -18.1911 -17.5316 -17.4710 -17.3783 -15.7571 -15.0331 -14.8880 -13.8718 -13.5902 -13.0182 -12.4633 -12.3887 -11.9340 -11.7905 -11.4651 -11.3156 -11.2411 -11.1472 2.3995 2.7068 4.7564 4.9617 5.7862 7.2912 7.5405 7.9302 8.9210 9.4072 10.5662 13.6317 13.9879 15.3563 21.7139 22.1556 22.7646 23.7832 24.8622 25.3463 25.4165 26.2131 26.9469 29.1392 29.6328 29.7570 30.2584 30.5394 31.2666 31.5319 33.0002 33.3074 33.4283 33.8686 34.7693 34.9021 35.2500 35.6533 35.8927 36.3377 36.8885 37.3758 37.7545 38.1414 39.1331 40.5913 45.2967 45.4604 45.6248 46.7101 46.9253 47.2000 47.3900 47.4701 47.5172 48.2883 48.7133 49.1534 49.9570 51.2470 52.3968 53.0497 53.9868 55.5697 57.2682 63.6617 63.8722 66.0896 67.2348 69.9955 70.1125 71.8912 72.0437 72.8208 76.3975 79.9847 88.8413 88.8854 89.7105 269.7861 687.1192 689.0054 696.0406 890.9873 891.3133 899.9038 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.741343 -0.385642 -0.346444 -0.380548 -0.812914 0.504797 0.503616 0.445553 -0.817945 0.447233 0.458533 -0.816076 0.458494 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2587 9.3856 9.3464 9.3805 8.8129 0.4952 0.4964 0.5544 8.8179 0.5528 0.5415 8.8161 0.5415 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7413 -0.3856 -0.3464 -0.3805 -0.8129 0.5048 0.5036 0.4456 -0.8179 0.4472 0.4585 -0.8161 0.4585 3.6014 1.0232 1.0713 1.0278 1.8289 0.7669 0.7677 0.7827 1.7417 0.7814 0.7823 1.7411 0.7801 3.6014 1.0232 1.0713 1.0278 1.8289 0.7669 0.7677 0.7827 1.7417 0.7814 0.7823 1.7411 0.7801 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9605 1.0367 0.9687 0.5973 0.5884 0.5938 0.1756 0.1715 0.7828 0.7817 0.7567 0.7603 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 8 7 11 8 9 8 10 11 12 -0.003997150 -552.779998271648 0.76698 -0.47694 0.29004 10.76529 -9.19704 1.56825 -1.34902 1.22548 -0.12354 1.59962 4.06591 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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:-.0338,-.7869,.1507;-1.3035,-.8295,-.3972;.0133,-1.3423,1.3931;.9227,-1.2656,-.7172;.3171,.7471,.3483;.8719,1.132,-.3871;-.4984,1.2929,.5302;2.8082,1.5324,-1.2403;-2.024,1.8007,.8406;-2.2302,1.6284,1.7634;-2.5095,1.1334,.3429;1.9193,1.4453,-1.5945;1.9073,.5945,-2.0461; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 354.2773335265 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 1.999e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 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 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:-.0338,-.7869,.1507;-1.3035,-.8295,-.3972;.0133,-1.3423,1.3931;.9227,-1.2656,-.7172;.3171,.7471,.3483;.8719,1.132,-.3871;-.4984,1.2929,.5302;2.8082,1.5324,-1.2403;-2.024,1.8007,.8406;-2.2302,1.6284,1.7634;-2.5095,1.1334,.3429;1.9193,1.4453,-1.5945;1.9073,.5945,-2.0461; -552.82281792 354.27733353 -907.10015145 -1473.47335164 566.37320019 -1102.37862374 549.55580582 2.00594482 31.000018346941 31.000018346941 62.000036693883 -34.195271137742 -2.840852524880 -37.036123662622 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4511 -681.4064 -681.1408 -531.7914 -531.7886 -531.7032 -192.1459 -35.4555 -34.2251 -34.0774 -32.1698 -31.7623 -31.4202 -18.1935 -17.5253 -17.4671 -17.3797 -15.7577 -15.0340 -14.8886 -13.8681 -13.5907 -13.0193 -12.4647 -12.3908 -11.9359 -11.7918 -11.4641 -11.3141 -11.2419 -11.1485 2.3989 2.7037 4.7570 4.9562 5.7844 7.2890 7.5336 7.9318 8.9236 9.4045 10.5666 13.6269 13.9798 15.3483 21.6998 22.1513 22.7605 23.7861 24.8529 25.3396 25.4105 26.2110 26.9476 29.1362 29.6275 29.7565 30.2588 30.5382 31.2770 31.5206 33.0028 33.3029 33.4294 33.8677 34.7665 34.9010 35.2478 35.6504 35.8908 36.3398 36.9019 37.3708 37.7542 38.1413 39.1382 40.5928 45.2918 45.4583 45.6193 46.7113 46.9261 47.2085 47.3909 47.4722 47.5107 48.2899 48.7096 49.1447 49.9565 51.2462 52.3970 53.0462 53.9697 55.5781 57.2723 63.6411 63.8575 66.0789 67.2297 69.9836 70.1039 71.8731 72.0273 72.8199 76.3802 79.9880 88.8385 88.8751 89.7014 269.7824 687.1211 688.9984 696.0368 890.9843 891.3053 899.8967 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.741546 -0.385542 -0.346634 -0.380914 -0.812879 0.504716 0.503708 0.445474 -0.817774 0.447347 0.458512 -0.816136 0.458575 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2585 9.3855 9.3466 9.3809 8.8129 0.4953 0.4963 0.5545 8.8178 0.5527 0.5415 8.8161 0.5414 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7415 -0.3855 -0.3466 -0.3809 -0.8129 0.5047 0.5037 0.4455 -0.8178 0.4473 0.4585 -0.8161 0.4586 3.6012 1.0233 1.0710 1.0274 1.8289 0.7669 0.7675 0.7828 1.7420 0.7813 0.7822 1.7412 0.7802 3.6012 1.0233 1.0710 1.0274 1.8289 0.7669 0.7675 0.7828 1.7420 0.7813 0.7822 1.7412 0.7802 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9609 1.0364 0.9677 0.5977 0.5882 0.5936 0.1759 0.1716 0.7828 0.7816 0.7569 0.7598 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 8 7 11 8 9 8 10 11 12 -0.003999412 -552.780002123576 0.76001 -0.47394 0.28607 10.74510 -9.18185 1.56325 -1.34033 1.22052 -0.11982 1.59372 4.05091 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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:-.0338,-.7869,.1507;-1.3035,-.8295,-.3972;.0133,-1.3423,1.3931;.9227,-1.2656,-.7172;.3171,.7471,.3483;.8719,1.132,-.3871;-.4984,1.2929,.5302;2.8082,1.5324,-1.2403;-2.024,1.8007,.8406;-2.2302,1.6284,1.7634;-2.5095,1.1334,.3429;1.9193,1.4453,-1.5945;1.9073,.5945,-2.0461; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 354.2773335265 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 1.999e-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 0.007 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 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:-.0338,-.7869,.1507;-1.3035,-.8295,-.3972;.0133,-1.3423,1.3931;.9227,-1.2656,-.7172;.3171,.7471,.3483;.8719,1.132,-.3871;-.4984,1.2929,.5302;2.8082,1.5324,-1.2403;-2.024,1.8007,.8406;-2.2302,1.6284,1.7634;-2.5095,1.1334,.3429;1.9193,1.4453,-1.5945;1.9073,.5945,-2.0461; -552.82283251 354.27733353 -907.10016604 -1473.47417948 566.37401344 -1102.37955423 549.55672172 2.00594317 31.000018346624 31.000018346624 62.000036693249 -34.195297730056 -2.840853556689 -37.036151286745 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4489 -681.4077 -681.1414 -531.7944 -531.7917 -531.7052 -192.1458 -35.4554 -34.2248 -34.0777 -32.1705 -31.7637 -31.4210 -18.1938 -17.5264 -17.4677 -17.3801 -15.7577 -15.0341 -14.8884 -13.8692 -13.5916 -13.0197 -12.4646 -12.3907 -11.9361 -11.7916 -11.4650 -11.3152 -11.2420 -11.1487 2.3985 2.7033 4.7565 4.9559 5.7841 7.2890 7.5335 7.9318 8.9233 9.4044 10.5666 13.6269 13.9799 15.3483 21.6995 22.1510 22.7601 23.7861 24.8519 25.3391 25.4101 26.2104 26.9471 29.1357 29.6270 29.7558 30.2587 30.5380 31.2760 31.5199 33.0027 33.3030 33.4294 33.8677 34.7664 34.9009 35.2479 35.6503 35.8908 36.3398 36.9019 37.3709 37.7543 38.1412 39.1381 40.5927 45.2919 45.4582 45.6192 46.7104 46.9252 47.2075 47.3903 47.4712 47.5100 48.2891 48.7093 49.1447 49.9563 51.2460 52.3969 53.0462 53.9692 55.5779 57.2723 63.6401 63.8570 66.0789 67.2296 69.9836 70.1038 71.8724 72.0264 72.8196 76.3800 79.9880 88.8383 88.8754 89.7014 269.7825 687.1183 688.9953 696.0357 890.9842 891.3056 899.8967 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.741551 -0.385554 -0.346640 -0.380894 -0.812887 0.504729 0.503714 0.445505 -0.817801 0.447356 0.458525 -0.816209 0.458604 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2584 9.3856 9.3466 9.3809 8.8129 0.4953 0.4963 0.5545 8.8178 0.5526 0.5415 8.8162 0.5414 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7416 -0.3856 -0.3466 -0.3809 -0.8129 0.5047 0.5037 0.4455 -0.8178 0.4474 0.4585 -0.8162 0.4586 3.6012 1.0233 1.0710 1.0275 1.8289 0.7669 0.7675 0.7828 1.7420 0.7813 0.7822 1.7411 0.7802 3.6012 1.0233 1.0710 1.0275 1.8289 0.7669 0.7675 0.7828 1.7420 0.7813 0.7822 1.7411 0.7802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9608 1.0364 0.9678 0.5977 0.5882 0.5936 0.1759 0.1716 0.7828 0.7816 0.7569 0.7598 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 8 7 11 8 9 8 10 11 12 -0.003999412 -552.780016713892 0.76001 -0.47388 0.28613 10.74510 -9.18193 1.56317 -1.34033 1.22050 -0.11983 1.59366 4.05075