Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.0982,-.3771,1.9148;-1.8709,-.2383,2.4638;-1.4284,-.5731,1.0136;.0556,.9659,1.7794;-.7941,1.9229,-1.726;.089,-1.8856,-.4262;-1.6302,-.8921,-.6899;-1.2865,-.1306,-1.2432;1.7539,.6408,-.7894;1.7133,-.3121,-.6002;-2.3617,-1.2867,-1.1665;1.5412,1.0692,.0619;-.5314,1.0457,-2.0136;.4018,.9307,-1.6737;.7237,1.6513,1.5845;1.2964,1.6893,2.3489;.9746,-2.0298,-.063;.8401,-1.992,.8864; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.3451480535 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 3.009e-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 0.016 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 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.0982,-.3771,1.9148;-1.8709,-.2383,2.4638;-1.4284,-.5731,1.0136;.0556,.9659,1.7794;-.7941,1.9229,-1.726;.089,-1.8856,-.4262;-1.6302,-.8921,-.6899;-1.2865,-.1306,-1.2432;1.7539,.6408,-.7894;1.7133,-.3121,-.6002;-2.3617,-1.2867,-1.1665;1.5412,1.0692,.0619;-.5314,1.0457,-2.0136;.4018,.9307,-1.6737;.7237,1.6513,1.5845;1.2964,1.6893,2.3489;.9746,-2.0298,-.063;.8401,-1.992,.8864; -457.67781902 300.34514805 -758.02296707 -1229.11705181 471.09408474 -912.64531647 454.96749745 2.00595718 29.999957279565 29.999957279565 59.999914559131 -30.069605579319 -2.676910273363 -32.746515852682 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 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 -530.5277 -530.5045 -530.0134 -529.9910 -529.9621 -529.4405 -30.7504 -30.4082 -30.0834 -29.9783 -29.8473 -29.2361 -16.7925 -16.4568 -16.0904 -15.7960 -15.7596 -15.3368 -13.3545 -12.8701 -12.1694 -11.9943 -11.8709 -11.2192 -10.4465 -10.3219 -9.9265 -9.8244 -9.7224 -9.2331 2.5224 3.8312 4.0506 4.6086 4.6450 6.5371 7.2427 7.5946 8.6812 9.0543 9.4111 10.0214 22.2817 22.6027 23.3058 23.6361 23.9369 24.3321 24.8281 25.0646 26.0551 26.1813 26.5509 26.9093 27.3497 28.1176 28.1885 28.4634 29.4082 29.8449 30.6327 31.1699 31.7785 32.2852 32.6994 32.9303 33.9571 34.2941 34.9910 35.8042 37.6069 38.4978 46.6158 47.3618 48.1377 48.2135 48.3643 48.4769 48.5676 48.6642 48.7370 48.8359 48.8998 48.9782 49.1102 49.2778 49.4491 49.6093 49.8392 50.8611 52.2395 53.2458 53.3485 53.7726 54.3444 55.1612 66.3016 68.2734 68.9766 69.4274 69.7668 70.1194 73.3049 73.4626 74.4872 75.1826 75.4412 76.8590 687.4096 688.4695 691.6614 694.1040 694.5424 696.4090 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.878480 0.422857 0.459235 0.447996 0.420393 0.436553 -0.895254 0.467992 -0.895968 0.438112 0.430215 0.441385 -0.875674 0.463458 -0.870257 0.416494 -0.849369 0.420312 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8785 0.5771 0.5408 0.5520 0.5796 0.5634 8.8953 0.5320 8.8960 0.5619 0.5698 0.5586 8.8757 0.5365 8.8703 0.5835 8.8494 0.5797 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8785 0.4229 0.4592 0.4480 0.4204 0.4366 -0.8953 0.4680 -0.8960 0.4381 0.4302 0.4414 -0.8757 0.4635 -0.8703 0.4165 -0.8494 0.4203 1.6474 0.8028 0.8103 0.8221 0.8041 0.8225 1.6569 0.8078 1.6554 0.8269 0.7976 0.8275 1.6641 0.8127 1.6468 0.8067 1.6697 0.8096 1.6474 0.8028 0.8103 0.8221 0.8041 0.8225 1.6569 0.8078 1.6554 0.8269 0.7976 0.8275 1.6641 0.8127 1.6468 0.8067 1.6697 0.8096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8016 0.6674 0.1380 0.1373 0.6818 0.8026 0.7304 0.5982 0.7936 0.2059 0.7148 0.6957 0.1953 0.1124 0.1298 0.6188 0.8073 0.7979 0 1 0 2 0 3 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 13 9 16 11 14 12 13 14 15 16 17 -0.005993992 -457.636700550566 -1.82214 0.15060 -1.67154 0.06827 -0.04153 0.02674 1.52463 -0.22874 1.29589 2.11520 5.37642 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.0982,-.3851,1.9187;-1.871,-.2378,2.4652;-1.4285,-.5615,1.0132;.0511,.9643,1.7729;-.7968,1.921,-1.7354;.0907,-1.8823,-.4255;-1.6279,-.8937,-.6887;-1.2875,-.1258,-1.2353;1.7602,.6397,-.7908;1.7143,-.3123,-.5987;-2.3604,-1.2849,-1.1666;1.5345,1.0703,.0557;-.5298,1.0427,-2.0143;.4015,.9342,-1.6686;.722,1.6497,1.5845;1.2969,1.6771,2.3498;.9754,-2.0301,-.062;.8419,-1.987,.8877; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.2871718960 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 3.013e-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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.0982,-.3851,1.9187;-1.871,-.2378,2.4652;-1.4285,-.5615,1.0132;.0511,.9643,1.7729;-.7968,1.921,-1.7354;.0907,-1.8823,-.4255;-1.6279,-.8937,-.6887;-1.2875,-.1258,-1.2353;1.7602,.6397,-.7908;1.7143,-.3123,-.5987;-2.3604,-1.2849,-1.1666;1.5345,1.0703,.0557;-.5298,1.0427,-2.0143;.4015,.9342,-1.6686;.722,1.6497,1.5845;1.2969,1.6771,2.3498;.9754,-2.0301,-.062;.8419,-1.987,.8877; -457.67783630 300.28717190 -757.96500819 -1228.97937783 471.01436964 -912.64288750 454.96505120 2.00596262 29.999949883175 29.999949883175 59.999899766349 -30.068935260541 -2.676815169584 -32.745750430125 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 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 -530.5383 -530.5210 -530.0346 -530.0185 -529.9568 -529.4518 -30.7643 -30.4234 -30.0900 -29.9747 -29.8641 -29.2525 -16.8093 -16.4632 -16.0857 -15.8162 -15.7575 -15.3426 -13.3650 -12.8763 -12.1775 -12.0144 -11.8694 -11.2444 -10.4494 -10.3368 -9.9469 -9.8339 -9.7219 -9.2522 2.5088 3.8176 4.0327 4.6115 4.6288 6.5311 7.2592 7.5657 8.6648 9.0381 9.3934 9.9997 22.3085 22.5913 23.2998 23.6411 23.9202 24.3183 24.8374 25.0587 26.0596 26.1734 26.5519 26.8974 27.3584 28.1083 28.1879 28.4539 29.4204 29.8399 30.6345 31.1498 31.7583 32.2413 32.7268 32.8966 33.9446 34.2611 34.9813 35.7899 37.6326 38.5652 46.5996 47.3664 48.1182 48.1796 48.3635 48.4621 48.5635 48.6485 48.7169 48.8245 48.8919 48.9640 49.0967 49.2791 49.4347 49.5993 49.8288 50.8321 52.2349 53.2352 53.3224 53.7794 54.3391 55.1863 66.3251 68.2342 68.9798 69.4257 69.7128 70.0926 73.3278 73.4762 74.4549 75.1829 75.2995 76.8196 687.3995 688.4390 691.6808 694.1049 694.5502 696.4263 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.877853 0.422949 0.458755 0.447155 0.420258 0.436908 -0.894983 0.467445 -0.895237 0.437839 0.430632 0.440828 -0.875087 0.462825 -0.870067 0.416823 -0.849529 0.420340 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8779 0.5771 0.5412 0.5528 0.5797 0.5631 8.8950 0.5326 8.8952 0.5622 0.5694 0.5592 8.8751 0.5372 8.8701 0.5832 8.8495 0.5797 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8779 0.4229 0.4588 0.4472 0.4203 0.4369 -0.8950 0.4674 -0.8952 0.4378 0.4306 0.4408 -0.8751 0.4628 -0.8701 0.4168 -0.8495 0.4203 1.6485 0.8027 0.8106 0.8230 0.8041 0.8222 1.6574 0.8082 1.6563 0.8274 0.7973 0.8279 1.6645 0.8136 1.6469 0.8065 1.6699 0.8096 1.6485 0.8027 0.8106 0.8230 0.8041 0.8222 1.6574 0.8082 1.6563 0.8274 0.7973 0.8279 1.6645 0.8136 1.6469 0.8065 1.6699 0.8096 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8016 0.6676 0.1386 0.1376 0.6820 0.8027 0.7300 0.5985 0.7934 0.2061 0.7147 0.6961 0.1961 0.1131 0.1298 0.6189 0.8071 0.7979 0 1 0 2 0 3 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 13 9 16 11 14 12 13 14 15 16 17 -0.005998740 -457.636714019108 -1.84510 0.15182 -1.69328 0.10772 -0.04938 0.05835 1.51459 -0.22945 1.28514 2.12654 5.40524 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.0996,-.3843,1.9207;-1.8732,-.2369,2.4661;-1.4292,-.5692,1.017;.0496,.9627,1.7718;-.7953,1.9228,-1.7382;.0897,-1.8806,-.4239;-1.63,-.8895,-.6862;-1.2849,-.1285,-1.2392;1.7618,.6415,-.7912;1.717,-.3108,-.6003;-2.3599,-1.2847,-1.1649;1.5351,1.0697,.056;-.53,1.0432,-2.0143;.4013,.9335,-1.6703;.7192,1.6496,1.5841;1.2992,1.6701,2.3468;.9752,-2.0253,-.0612;.8423,-1.9845,.8888; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.3081267756 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 3.003e-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 0.013 sec Total time needed 0.017 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.0996,-.3843,1.9207;-1.8732,-.2369,2.4661;-1.4292,-.5692,1.017;.0496,.9627,1.7718;-.7953,1.9228,-1.7382;.0897,-1.8806,-.4239;-1.63,-.8895,-.6862;-1.2849,-.1285,-1.2392;1.7618,.6415,-.7912;1.717,-.3108,-.6003;-2.3599,-1.2847,-1.1649;1.5351,1.0697,.056;-.53,1.0432,-2.0143;.4013,.9335,-1.6703;.7192,1.6496,1.5841;1.2992,1.6701,2.3468;.9752,-2.0253,-.0612;.8423,-1.9845,.8888; -457.67785572 300.30812678 -757.98598250 -1229.02344338 471.03746088 -912.64250101 454.96464528 2.00596356 29.999950898627 29.999950898627 59.999901797253 -30.068979506598 -2.676820153123 -32.745799659721 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 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 -530.5371 -530.5134 -530.0305 -530.0136 -529.9660 -529.4466 -30.7625 -30.4211 -30.0829 -29.9827 -29.8597 -29.2508 -16.8030 -16.4678 -16.0723 -15.8177 -15.7661 -15.3372 -13.3686 -12.8737 -12.1725 -12.0081 -11.8774 -11.2427 -10.4520 -10.3298 -9.9445 -9.8274 -9.7275 -9.2492 2.5104 3.8194 4.0360 4.6068 4.6301 6.5293 7.2443 7.5796 8.6714 9.0432 9.4013 10.0067 22.2963 22.6014 23.2982 23.6318 23.9150 24.3193 24.8414 25.0527 26.0564 26.1731 26.5552 26.9011 27.3642 28.1072 28.1957 28.4565 29.4128 29.8388 30.6356 31.1479 31.7729 32.2520 32.7167 32.9199 33.9493 34.2692 34.9841 35.7866 37.6356 38.5428 46.6006 47.3664 48.1234 48.1883 48.3610 48.4696 48.5612 48.6516 48.7262 48.8317 48.8960 48.9670 49.0946 49.2787 49.4327 49.5960 49.8287 50.8389 52.2257 53.2365 53.3283 53.7811 54.3496 55.1812 66.3005 68.2397 68.9765 69.4371 69.7072 70.1091 73.3130 73.4879 74.4683 75.1918 75.3499 76.8488 687.4026 688.4539 691.6635 694.1162 694.5638 696.4235 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.878052 0.422997 0.459056 0.447326 0.420663 0.436615 -0.895324 0.467951 -0.895184 0.437878 0.430465 0.440530 -0.875416 0.462837 -0.869790 0.416467 -0.849419 0.420400 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8781 0.5770 0.5409 0.5527 0.5793 0.5634 8.8953 0.5320 8.8952 0.5621 0.5695 0.5595 8.8754 0.5372 8.8698 0.5835 8.8494 0.5796 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8781 0.4230 0.4591 0.4473 0.4207 0.4366 -0.8953 0.4680 -0.8952 0.4379 0.4305 0.4405 -0.8754 0.4628 -0.8698 0.4165 -0.8494 0.4204 1.6484 0.8027 0.8104 0.8228 0.8038 0.8225 1.6569 0.8078 1.6563 0.8272 0.7974 0.8283 1.6641 0.8136 1.6473 0.8067 1.6698 0.8096 1.6484 0.8027 0.8104 0.8228 0.8038 0.8225 1.6569 0.8078 1.6563 0.8272 0.7974 0.8283 1.6641 0.8136 1.6473 0.8067 1.6698 0.8096 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8015 0.6676 0.1387 0.1373 0.6818 0.8024 0.7302 0.5983 0.7935 0.2058 0.7150 0.6963 0.1957 0.1127 0.1300 0.6192 0.8074 0.7978 0 1 0 2 0 3 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 13 9 16 11 14 12 13 14 15 16 17 -0.005998811 -457.636737299026 -1.83222 0.14847 -1.68375 0.07753 -0.04414 0.03339 1.50312 -0.22910 1.27403 2.11170 5.36751 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1026,-.3873,1.9239;-1.8761,-.2353,2.4683;-1.4328,-.5772,1.0215;.0454,.9576,1.7736;-.7917,1.9245,-1.749;.0905,-1.8763,-.4204;-1.6294,-.8878,-.6838;-1.2885,-.1216,-1.2323;1.7637,.6451,-.793;1.7218,-.3075,-.6026;-2.359,-1.2822,-1.1635;1.5386,1.0708,.0556;-.5305,1.041,-2.0166;.4022,.9308,-1.678;.7147,1.644,1.5832;1.3011,1.6565,2.3411;.9767,-2.018,-.0582;.8442,-1.9788,.8919; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.3706425038 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 3.012e-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 0.009 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1026,-.3873,1.9239;-1.8761,-.2353,2.4683;-1.4328,-.5772,1.0215;.0454,.9576,1.7736;-.7917,1.9245,-1.749;.0905,-1.8763,-.4204;-1.6294,-.8878,-.6838;-1.2885,-.1216,-1.2323;1.7637,.6451,-.793;1.7218,-.3075,-.6026;-2.359,-1.2822,-1.1635;1.5386,1.0708,.0556;-.5305,1.041,-2.0166;.4022,.9308,-1.678;.7147,1.644,1.5832;1.3011,1.6565,2.3411;.9767,-2.018,-.0582;.8442,-1.9788,.8919; -457.67788730 300.37064250 -758.04852981 -1229.15777734 471.10924754 -912.64424171 454.96635441 2.00595985 29.999951485426 29.999951485426 59.999902970853 -30.069201509214 -2.676850751067 -32.746052260281 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 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 -530.5315 -530.5131 -530.0210 -530.0150 -529.9646 -529.4342 -30.7605 -30.4193 -30.0758 -29.9807 -29.8560 -29.2432 -16.7974 -16.4646 -16.0566 -15.8259 -15.7650 -15.3234 -13.3673 -12.8735 -12.1687 -12.0044 -11.8761 -11.2360 -10.4481 -10.3250 -9.9490 -9.8183 -9.7240 -9.2385 2.5161 3.8221 4.0406 4.6135 4.6301 6.5324 7.2505 7.5843 8.6774 9.0384 9.4083 10.0017 22.2740 22.6055 23.3034 23.6245 23.9086 24.3192 24.8395 25.0623 26.0630 26.1697 26.5556 26.9111 27.3775 28.1032 28.2143 28.4598 29.4168 29.8534 30.6330 31.1420 31.7743 32.2626 32.7301 32.9009 33.9459 34.2612 34.9991 35.7884 37.6454 38.5173 46.6075 47.3688 48.1230 48.1875 48.3638 48.4774 48.5595 48.6495 48.7327 48.8356 48.9018 48.9693 49.0974 49.2843 49.4375 49.6014 49.8356 50.8477 52.1995 53.2337 53.3293 53.7810 54.3680 55.1868 66.3015 68.2378 68.9523 69.4381 69.6898 70.0944 73.3128 73.4793 74.4689 75.1658 75.3689 76.8686 687.3985 688.4540 691.6576 694.1151 694.5682 696.3943 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.878005 0.422959 0.459141 0.447266 0.420960 0.436810 -0.895090 0.468052 -0.895387 0.437983 0.430331 0.440284 -0.875622 0.463166 -0.869372 0.415919 -0.849770 0.420375 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8780 0.5770 0.5409 0.5527 0.5790 0.5632 8.8951 0.5319 8.8954 0.5620 0.5697 0.5597 8.8756 0.5368 8.8694 0.5841 8.8498 0.5796 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8780 0.4230 0.4591 0.4473 0.4210 0.4368 -0.8951 0.4681 -0.8954 0.4380 0.4303 0.4403 -0.8756 0.4632 -0.8694 0.4159 -0.8498 0.4204 1.6485 0.8027 0.8103 0.8229 0.8036 0.8224 1.6572 0.8077 1.6560 0.8270 0.7975 0.8285 1.6641 0.8134 1.6476 0.8071 1.6693 0.8096 1.6485 0.8027 0.8103 0.8229 0.8036 0.8224 1.6572 0.8077 1.6560 0.8270 0.7975 0.8285 1.6641 0.8134 1.6476 0.8071 1.6693 0.8096 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8015 0.6675 0.1389 0.1373 0.6818 0.8022 0.7300 0.5984 0.7936 0.2056 0.7152 0.6967 0.1949 0.1123 0.1298 0.6198 0.8078 0.7979 0 1 0 2 0 3 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 13 9 16 11 14 12 13 14 15 16 17 -0.005999006 -457.636744491389 -1.82244 0.14389 -1.67856 0.07265 -0.04199 0.03065 1.49406 -0.23091 1.26315 2.10096 5.34022 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1064,-.3936,1.9298;-1.8794,-.2332,2.4727;-1.4374,-.576,1.026;.0412,.9504,1.773;-.7905,1.9255,-1.7618;.0926,-1.8667,-.4163;-1.6317,-.883,-.6789;-1.2862,-.1226,-1.2326;1.7685,.648,-.7965;1.7249,-.3042,-.6048;-2.3581,-1.2812,-1.1604;1.5364,1.074,.0501;-.5295,1.039,-2.0197;.4033,.932,-1.6822;.7121,1.6357,1.5838;1.3028,1.6375,2.3383;.9783,-2.0128,-.0544;.8471,-1.9703,.8956; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.3296005609 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 3.008e-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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1064,-.3936,1.9298;-1.8794,-.2332,2.4727;-1.4374,-.576,1.026;.0412,.9504,1.773;-.7905,1.9255,-1.7618;.0926,-1.8667,-.4163;-1.6317,-.883,-.6789;-1.2862,-.1226,-1.2326;1.7685,.648,-.7965;1.7249,-.3042,-.6048;-2.3581,-1.2812,-1.1604;1.5364,1.074,.0501;-.5295,1.039,-2.0197;.4033,.932,-1.6822;.7121,1.6357,1.5838;1.3028,1.6375,2.3383;.9783,-2.0128,-.0544;.8471,-1.9703,.8956; -457.67788085 300.32960056 -758.00748141 -1229.06613066 471.05864925 -912.64288062 454.96499977 2.00596283 29.999950248754 29.999950248754 59.999900497509 -30.069000287575 -2.676802777583 -32.745803065158 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 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 -530.5378 -530.5128 -530.0331 -530.0206 -529.9647 -529.4357 -30.7645 -30.4235 -30.0797 -29.9837 -29.8632 -29.2483 -16.7978 -16.4718 -16.0497 -15.8386 -15.7681 -15.3196 -13.3751 -12.8768 -12.1669 -12.0125 -11.8813 -11.2468 -10.4517 -10.3250 -9.9592 -9.8200 -9.7262 -9.2446 2.5112 3.8163 4.0383 4.6171 4.6240 6.5256 7.2471 7.5824 8.6716 9.0274 9.4030 9.9920 22.2791 22.6137 23.3037 23.6117 23.8972 24.3057 24.8416 25.0674 26.0692 26.1704 26.5510 26.9153 27.3873 28.0921 28.2185 28.4568 29.4148 29.8456 30.6313 31.1358 31.7897 32.2417 32.7251 32.8961 33.9464 34.2443 35.0136 35.7879 37.6489 38.5318 46.6024 47.3606 48.1159 48.1803 48.3647 48.4788 48.5551 48.6442 48.7241 48.8365 48.9016 48.9651 49.0915 49.2825 49.4297 49.5979 49.8273 50.8409 52.1893 53.2176 53.3178 53.7898 54.3737 55.1922 66.3068 68.2176 68.9449 69.4262 69.6678 70.0957 73.3235 73.4908 74.4504 75.1687 75.3422 76.8544 687.3918 688.4519 691.6634 694.1234 694.5707 696.3752 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.877693 0.422963 0.459281 0.446914 0.421261 0.436477 -0.895181 0.468311 -0.894967 0.437670 0.430470 0.440014 -0.875746 0.462917 -0.869432 0.415919 -0.849688 0.420511 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8777 0.5770 0.5407 0.5531 0.5787 0.5635 8.8952 0.5317 8.8950 0.5623 0.5695 0.5600 8.8757 0.5371 8.8694 0.5841 8.8497 0.5795 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8777 0.4230 0.4593 0.4469 0.4213 0.4365 -0.8952 0.4683 -0.8950 0.4377 0.4305 0.4400 -0.8757 0.4629 -0.8694 0.4159 -0.8497 0.4205 1.6493 0.8027 0.8100 0.8234 0.8034 0.8227 1.6572 0.8074 1.6564 0.8272 0.7974 0.8287 1.6638 0.8138 1.6475 0.8070 1.6694 0.8095 1.6493 0.8027 0.8100 0.8234 0.8034 0.8227 1.6572 0.8074 1.6564 0.8272 0.7974 0.8287 1.6638 0.8138 1.6475 0.8070 1.6694 0.8095 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8015 0.6675 0.1395 0.1371 0.6817 0.8020 0.7302 0.5986 0.7935 0.2050 0.7155 0.6972 0.1947 0.1123 0.1296 0.6203 0.8079 0.7977 0 1 0 2 0 3 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 13 9 16 11 14 12 13 14 15 16 17 -0.005999965 -457.636755205484 -1.81933 0.14044 -1.67888 0.08186 -0.04341 0.03845 1.47282 -0.22920 1.24362 2.08967 5.31152 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1115,-.3958,1.9349;-1.8845,-.2319,2.4766;-1.4412,-.5777,1.0305;.0409,.9426,1.7716;-.7908,1.9246,-1.7767;.0925,-1.8632,-.4105;-1.6323,-.8781,-.6754;-1.2867,-.1187,-1.2301;1.7711,.6516,-.8002;1.7292,-.3007,-.6088;-2.3549,-1.2808,-1.1589;1.5314,1.0757,.0455;-.5279,1.0365,-2.0265;.4037,.9338,-1.6845;.7131,1.6283,1.587;1.3052,1.6215,2.3399;.9798,-2.0058,-.0514;.8512,-1.9635,.8989; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.2643874847 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 3.012e-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 0.010 sec Total time needed 0.015 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1115,-.3958,1.9349;-1.8845,-.2319,2.4766;-1.4412,-.5777,1.0305;.0409,.9426,1.7716;-.7908,1.9246,-1.7767;.0925,-1.8632,-.4105;-1.6323,-.8781,-.6754;-1.2867,-.1187,-1.2301;1.7711,.6516,-.8002;1.7292,-.3007,-.6088;-2.3549,-1.2808,-1.1589;1.5314,1.0757,.0455;-.5279,1.0365,-2.0265;.4037,.9338,-1.6845;.7131,1.6283,1.587;1.3052,1.6215,2.3399;.9798,-2.0058,-.0514;.8512,-1.9635,.8989; -457.67786162 300.26438748 -757.94224911 -1228.93099093 470.98874182 -912.64350752 454.96564590 2.00596136 29.999949779415 29.999949779415 59.999899558830 -30.069033120127 -2.676775449529 -32.745808569656 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 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 -530.5425 -530.5130 -530.0380 -530.0149 -529.9693 -529.4418 -30.7665 -30.4253 -30.0799 -29.9887 -29.8658 -29.2524 -16.7994 -16.4772 -16.0456 -15.8416 -15.7712 -15.3178 -13.3778 -12.8783 -12.1690 -12.0133 -11.8849 -11.2518 -10.4549 -10.3244 -9.9631 -9.8170 -9.7293 -9.2508 2.5085 3.8133 4.0412 4.6174 4.6196 6.5229 7.2402 7.5826 8.6715 9.0206 9.4026 9.9871 22.2853 22.6106 23.3040 23.6022 23.8958 24.3011 24.8505 25.0629 26.0744 26.1675 26.5436 26.9181 27.3929 28.0964 28.2250 28.4522 29.4114 29.8414 30.6370 31.1330 31.7980 32.2356 32.7281 32.8820 33.9530 34.2294 35.0127 35.7736 37.6600 38.5327 46.5973 47.3605 48.1200 48.1728 48.3611 48.4810 48.5512 48.6410 48.7237 48.8340 48.9014 48.9565 49.0856 49.2818 49.4235 49.5873 49.8284 50.8319 52.2061 53.2124 53.3140 53.7854 54.3780 55.1926 66.2992 68.2140 68.9761 69.4335 69.6611 70.0828 73.3158 73.5093 74.4520 75.1829 75.3144 76.8450 687.3876 688.4543 691.6457 694.1313 694.5773 696.3812 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.877821 0.423124 0.459391 0.446806 0.421145 0.436364 -0.895129 0.468200 -0.894762 0.437883 0.430537 0.439854 -0.875563 0.462632 -0.869403 0.415958 -0.849702 0.420486 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8778 0.5769 0.5406 0.5532 0.5789 0.5636 8.8951 0.5318 8.8948 0.5621 0.5695 0.5601 8.8756 0.5374 8.8694 0.5840 8.8497 0.5795 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8778 0.4231 0.4594 0.4468 0.4211 0.4364 -0.8951 0.4682 -0.8948 0.4379 0.4305 0.4399 -0.8756 0.4626 -0.8694 0.4160 -0.8497 0.4205 1.6492 0.8026 0.8098 0.8235 0.8035 0.8228 1.6572 0.8076 1.6569 0.8269 0.7973 0.8289 1.6639 0.8141 1.6476 0.8069 1.6692 0.8095 1.6492 0.8026 0.8098 0.8235 0.8035 0.8228 1.6572 0.8076 1.6569 0.8269 0.7973 0.8289 1.6639 0.8141 1.6476 0.8069 1.6692 0.8095 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8014 0.6675 0.1397 0.1368 0.6816 0.8021 0.7303 0.5989 0.7935 0.2050 0.7157 0.6972 0.1950 0.1118 0.1296 0.6204 0.8079 0.7978 0 1 0 2 0 3 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 13 9 16 11 14 12 13 14 15 16 17 -0.005998655 -457.636759480638 -1.82185 0.14050 -1.68135 0.07362 -0.04331 0.03031 1.46214 -0.22848 1.23366 2.08561 5.30120 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1115,-.3958,1.9349;-1.8845,-.2319,2.4766;-1.4412,-.5777,1.0305;.0409,.9426,1.7716;-.7908,1.9246,-1.7767;.0925,-1.8632,-.4105;-1.6323,-.8781,-.6754;-1.2867,-.1187,-1.2301;1.7711,.6516,-.8002;1.7292,-.3007,-.6088;-2.3549,-1.2808,-1.1589;1.5314,1.0757,.0455;-.5279,1.0365,-2.0265;.4037,.9338,-1.6845;.7131,1.6283,1.587;1.3052,1.6215,2.3399;.9798,-2.0058,-.0514;.8512,-1.9635,.8989; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.2643874847 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 3.012e-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 0.020 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1115,-.3958,1.9349;-1.8845,-.2319,2.4766;-1.4412,-.5777,1.0305;.0409,.9426,1.7716;-.7908,1.9246,-1.7767;.0925,-1.8632,-.4105;-1.6323,-.8781,-.6754;-1.2867,-.1187,-1.2301;1.7711,.6516,-.8002;1.7292,-.3007,-.6088;-2.3549,-1.2808,-1.1589;1.5314,1.0757,.0455;-.5279,1.0365,-2.0265;.4037,.9338,-1.6845;.7131,1.6283,1.587;1.3052,1.6215,2.3399;.9798,-2.0058,-.0514;.8512,-1.9635,.8989; -457.67786294 300.26438748 -757.94225043 -1228.93117254 470.98892211 -912.64359185 454.96572890 2.00596118 29.999949779847 29.999949779847 59.999899559695 -30.069035523035 -2.676775599426 -32.745811122462 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 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 -530.5433 -530.5159 -530.0337 -530.0166 -529.9706 -529.4406 -30.7670 -30.4257 -30.0802 -29.9890 -29.8657 -29.2520 -16.7998 -16.4776 -16.0463 -15.8407 -15.7716 -15.3177 -13.3780 -12.8788 -12.1688 -12.0136 -11.8851 -11.2518 -10.4554 -10.3254 -9.9619 -9.8177 -9.7296 -9.2501 2.5083 3.8132 4.0412 4.6173 4.6194 6.5228 7.2400 7.5820 8.6713 9.0208 9.4022 9.9875 22.2850 22.6108 23.3039 23.6020 23.8954 24.3011 24.8510 25.0626 26.0743 26.1674 26.5433 26.9179 27.3928 28.0967 28.2249 28.4520 29.4110 29.8413 30.6366 31.1326 31.7975 32.2356 32.7281 32.8823 33.9531 34.2291 35.0123 35.7734 37.6600 38.5327 46.5971 47.3603 48.1195 48.1724 48.3607 48.4809 48.5507 48.6413 48.7234 48.8339 48.9008 48.9565 49.0854 49.2819 49.4238 49.5874 49.8290 50.8321 52.2058 53.2119 53.3143 53.7854 54.3780 55.1921 66.2989 68.2137 68.9764 69.4336 69.6606 70.0827 73.3154 73.5086 74.4518 75.1833 75.3142 76.8453 687.3880 688.4527 691.6454 694.1299 694.5774 696.3827 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.877856 0.423144 0.459402 0.446815 0.421117 0.436370 -0.895144 0.468197 -0.894744 0.437882 0.430542 0.439845 -0.875499 0.462608 -0.869423 0.415969 -0.849715 0.420490 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8779 0.5769 0.5406 0.5532 0.5789 0.5636 8.8951 0.5318 8.8947 0.5621 0.5695 0.5602 8.8755 0.5374 8.8694 0.5840 8.8497 0.5795 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8779 0.4231 0.4594 0.4468 0.4211 0.4364 -0.8951 0.4682 -0.8947 0.4379 0.4305 0.4398 -0.8755 0.4626 -0.8694 0.4160 -0.8497 0.4205 1.6492 0.8026 0.8097 0.8235 0.8035 0.8228 1.6572 0.8076 1.6569 0.8269 0.7973 0.8289 1.6639 0.8141 1.6475 0.8069 1.6691 0.8095 1.6492 0.8026 0.8097 0.8235 0.8035 0.8228 1.6572 0.8076 1.6569 0.8269 0.7973 0.8289 1.6639 0.8141 1.6475 0.8069 1.6691 0.8095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8014 0.6675 0.1397 0.1368 0.6816 0.8021 0.7303 0.5988 0.7935 0.2050 0.7158 0.6972 0.1950 0.1118 0.1296 0.6204 0.8079 0.7978 0 1 0 2 0 3 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 13 9 16 11 14 12 13 14 15 16 17 -0.005998655 -457.636760801730 -1.82185 0.14048 -1.68137 0.07362 -0.04328 0.03034 1.46214 -0.22848 1.23366 2.08562 5.30123