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:-1.3865,-.8395,-1.0949;-2.1841,-1.2441,-1.4382;-.9916,-1.4726,-.4404;1.2262,1.2901,-.8159;.2809,-1.6196,1.2323;1.4111,-.3771,-2.5473;-1.5671,1.4889,.6327;-1.6539,.7529,.0076;1.0126,-.2692,1.8361;1.1917,.4512,1.1698;-1.3939,1.0659,1.4779;1.7143,-.2387,2.4872;-.2088,-2.3194,.732;.456,-2.9391,.4275;1.2158,1.6626,.0856;.2907,1.9358,.2131;.8059,.3386,-2.3516;-.0221,-.0859,-2.0665; 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 299.1597357666 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 3.042e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 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:-1.3865,-.8395,-1.0949;-2.1841,-1.2441,-1.4382;-.9916,-1.4726,-.4404;1.2262,1.2901,-.8159;.2809,-1.6196,1.2323;1.4111,-.3771,-2.5473;-1.5671,1.4889,.6327;-1.6539,.7529,.0076;1.0126,-.2692,1.8361;1.1917,.4512,1.1698;-1.3939,1.0659,1.4779;1.7143,-.2387,2.4872;-.2088,-2.3194,.732;.456,-2.9391,.4275;1.2158,1.6626,.0856;.2907,1.9358,.2131;.8059,.3386,-2.3516;-.0221,-.0859,-2.0665; -457.67689937 299.15973577 -756.83663514 -1226.71531924 469.87868410 -912.64462977 454.96773040 2.00595464 29.999912462756 29.999912462756 59.999824925512 -30.069771541947 -2.676836568521 -32.746608110468 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 -530.6107 -530.3650 -530.0780 -530.0773 -529.7903 -529.5894 -30.7847 -30.3370 -30.1715 -29.9672 -29.7555 -29.3555 -16.7764 -16.4071 -16.1354 -16.0918 -15.6303 -15.3612 -13.4036 -12.8738 -12.1483 -11.9427 -11.8638 -11.2162 -10.4141 -10.2592 -10.0073 -9.8936 -9.7096 -9.3063 2.5588 3.7889 4.1207 4.2081 4.9194 6.3642 7.3788 7.8945 8.2971 8.9131 9.4816 10.0581 22.0514 22.8810 23.0931 23.4680 23.9214 24.4454 24.7855 25.6231 26.0296 26.3562 26.4295 26.6323 27.1103 27.8415 28.1547 28.7780 29.0285 29.7317 30.7709 31.2251 31.6682 32.3495 32.6212 33.1501 33.9971 34.0778 34.6872 35.8877 37.4559 37.8838 47.0139 47.6922 48.0413 48.1409 48.3156 48.4313 48.5765 48.6440 48.7290 48.9083 48.9745 49.0016 49.1024 49.2907 49.4176 49.7038 49.9252 50.8447 51.8161 52.2610 53.2437 54.0422 54.3375 55.6763 66.8952 67.8471 68.6015 69.1114 69.6474 70.3780 73.5735 73.8386 74.3771 74.6221 75.8425 76.9609 687.5209 688.5424 691.5847 693.6553 694.9038 696.3024 -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 -0.884998 0.430446 0.463097 0.446508 0.468282 0.411848 -0.854265 0.436139 -0.900161 0.457234 0.417453 0.423677 -0.874895 0.417482 -0.892003 0.440864 -0.856314 0.449605 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 8.8850 0.5696 0.5369 0.5535 0.5317 0.5882 8.8543 0.5639 8.9002 0.5428 0.5825 0.5763 8.8749 0.5825 8.8920 0.5591 8.8563 0.5504 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 -0.8850 0.4304 0.4631 0.4465 0.4683 0.4118 -0.8543 0.4361 -0.9002 0.4572 0.4175 0.4237 -0.8749 0.4175 -0.8920 0.4409 -0.8563 0.4496 1.6693 0.7967 0.8109 0.8227 0.8044 0.8101 1.6624 0.8258 1.6225 0.8213 0.8128 0.8027 1.6578 0.8063 1.6653 0.8219 1.6616 0.8159 1.6693 0.7967 0.8109 0.8227 0.8044 0.8101 1.6624 0.8258 1.6225 0.8213 0.8128 0.8027 1.6578 0.8063 1.6653 0.8219 1.6616 0.8159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7936 0.6239 0.1145 0.1827 0.6977 0.1261 0.1645 0.6386 0.8104 0.7243 0.7989 0.1099 0.6115 0.7995 0.2054 0.8050 0.7148 0.6985 0 1 0 2 0 17 2 12 3 14 3 16 4 8 4 12 5 16 6 7 6 10 6 15 8 9 8 11 9 14 12 13 14 15 16 17 -0.005931477 -457.635904407246 0.48421 -0.10076 0.38345 -2.16864 0.21950 -1.94913 0.02264 -0.05927 -0.03663 1.98683 5.05012 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:-1.387,-.8383,-1.094;-2.183,-1.2458,-1.4394;-.9892,-1.4721,-.4418;1.2236,1.2891,-.8184;.281,-1.6213,1.2326;1.4092,-.3774,-2.5506;-1.5645,1.4896,.6332;-1.6612,.7559,.007;1.0171,-.2729,1.8348;1.1924,.4578,1.1781;-1.3912,1.0631,1.4756;1.71,-.2367,2.4939;-.2085,-2.3202,.7305;.4559,-2.9395,.4257;1.2173,1.6607,.0833;.2941,1.9381,.2134;.8046,.338,-2.3506;-.0234,-.0872,-2.0663; 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 299.1665785683 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 3.033e-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:-1.387,-.8383,-1.094;-2.183,-1.2458,-1.4394;-.9892,-1.4721,-.4418;1.2236,1.2891,-.8184;.281,-1.6213,1.2326;1.4092,-.3774,-2.5506;-1.5645,1.4896,.6332;-1.6612,.7559,.007;1.0171,-.2729,1.8348;1.1924,.4578,1.1781;-1.3912,1.0631,1.4756;1.71,-.2367,2.4939;-.2085,-2.3202,.7305;.4559,-2.9395,.4257;1.2173,1.6607,.0833;.2941,1.9381,.2134;.8046,.338,-2.3506;-.0234,-.0872,-2.0663; -457.67689364 299.16657857 -756.84347221 -1226.73974582 469.89627362 -912.64706357 454.97016993 2.00594923 29.999911033525 29.999911033525 59.999822067050 -30.070195231138 -2.676869584382 -32.747064815520 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 -530.6050 -530.3603 -530.0725 -530.0717 -529.7902 -529.5792 -30.7780 -30.3309 -30.1649 -29.9632 -29.7585 -29.3500 -16.7688 -16.4031 -16.1322 -16.0844 -15.6340 -15.3544 -13.4010 -12.8718 -12.1487 -11.9386 -11.8569 -11.2046 -10.4080 -10.2553 -10.0014 -9.8909 -9.7091 -9.2982 2.5655 3.7939 4.1281 4.2119 4.9230 6.3754 7.3787 7.8910 8.3048 8.9225 9.4940 10.0683 22.0440 22.8894 23.0966 23.4786 23.9236 24.4493 24.7906 25.6190 26.0393 26.3585 26.4327 26.6256 27.1156 27.8463 28.1590 28.7888 29.0273 29.7346 30.7910 31.2185 31.6841 32.3597 32.6279 33.1457 34.0043 34.0881 34.6783 35.9269 37.4450 37.8781 47.0292 47.6903 48.0452 48.1482 48.3170 48.4325 48.5836 48.6473 48.7416 48.9170 48.9771 49.0040 49.1168 49.2914 49.4329 49.6984 49.9243 50.8398 51.8302 52.2756 53.2473 54.0420 54.3470 55.6468 66.8787 67.8585 68.6342 69.1225 69.6477 70.4140 73.5896 73.8482 74.3618 74.6587 75.8606 76.9861 687.5328 688.5506 691.5614 693.6534 694.9151 696.2965 -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 -0.884839 0.430141 0.463069 0.446970 0.468692 0.411911 -0.854458 0.436399 -0.900833 0.457747 0.417305 0.423670 -0.874938 0.417611 -0.892529 0.440882 -0.856436 0.449638 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 8.8848 0.5699 0.5369 0.5530 0.5313 0.5881 8.8545 0.5636 8.9008 0.5423 0.5827 0.5763 8.8749 0.5824 8.8925 0.5591 8.8564 0.5504 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 -0.8848 0.4301 0.4631 0.4470 0.4687 0.4119 -0.8545 0.4364 -0.9008 0.4577 0.4173 0.4237 -0.8749 0.4176 -0.8925 0.4409 -0.8564 0.4496 1.6693 0.7970 0.8109 0.8225 0.8040 0.8100 1.6620 0.8255 1.6217 0.8208 0.8129 0.8027 1.6581 0.8061 1.6647 0.8216 1.6616 0.8159 1.6693 0.7970 0.8109 0.8225 0.8040 0.8100 1.6620 0.8255 1.6217 0.8208 0.8129 0.8027 1.6581 0.8061 1.6647 0.8216 1.6616 0.8159 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.7939 0.6238 0.1149 0.1828 0.6970 0.1264 0.1638 0.6389 0.8104 0.7247 0.7990 0.1091 0.6114 0.7994 0.2049 0.8049 0.7153 0.6982 0 1 0 2 0 17 2 12 3 14 3 16 4 8 4 12 5 16 6 7 6 10 6 15 8 9 8 11 9 14 12 13 14 15 16 17 -0.005928364 -457.635907507763 0.46641 -0.09725 0.36917 -2.15564 0.21580 -1.93984 0.02909 -0.06100 -0.03191 1.97492 5.01984 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:-1.3875,-.8386,-1.0942;-2.1819,-1.2481,-1.4408;-.9903,-1.4706,-.4398;1.2255,1.2871,-.8169;.2823,-1.6218,1.2329;1.4078,-.3762,-2.5521;-1.5661,1.49,.6349;-1.6611,.7589,.0056;1.0157,-.2718,1.8367;1.1943,.4517,1.173;-1.3894,1.0603,1.4747;1.7077,-.2322,2.4963;-.208,-2.32,.7307;.4559,-2.939,.4243;1.2181,1.661,.0841;.2947,1.9383,.2122;.8035,.3388,-2.3497;-.0241,-.0869,-2.0647; 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 299.1356359027 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 3.044e-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:-1.3875,-.8386,-1.0942;-2.1819,-1.2481,-1.4408;-.9903,-1.4706,-.4398;1.2255,1.2871,-.8169;.2823,-1.6218,1.2329;1.4078,-.3762,-2.5521;-1.5661,1.49,.6349;-1.6611,.7589,.0056;1.0157,-.2718,1.8367;1.1943,.4517,1.173;-1.3894,1.0603,1.4747;1.7077,-.2322,2.4963;-.208,-2.32,.7307;.4559,-2.939,.4243;1.2181,1.661,.0841;.2947,1.9383,.2122;.8035,.3388,-2.3497;-.0241,-.0869,-2.0647; -457.67688318 299.13563590 -756.81251908 -1226.67117897 469.85865989 -912.64649517 454.96961199 2.00595044 29.999910260789 29.999910260789 59.999820521578 -30.070098326753 -2.676834721932 -32.746933048685 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 -530.6091 -530.3643 -530.0767 -530.0753 -529.7840 -529.5842 -30.7808 -30.3347 -30.1689 -29.9654 -29.7587 -29.3548 -16.7713 -16.4095 -16.1316 -16.0887 -15.6307 -15.3594 -13.4032 -12.8747 -12.1515 -11.9372 -11.8595 -11.2102 -10.4108 -10.2573 -10.0084 -9.8926 -9.7078 -9.3019 2.5614 3.7915 4.1253 4.2096 4.9276 6.3698 7.3769 7.8838 8.3057 8.9153 9.4898 10.0511 22.0489 22.8832 23.0959 23.4787 23.9218 24.4487 24.7908 25.6163 26.0345 26.3627 26.4273 26.6333 27.1238 27.8394 28.1548 28.7846 29.0174 29.7306 30.7890 31.2139 31.6759 32.3549 32.6129 33.1499 34.0001 34.0953 34.6916 35.9014 37.4516 37.8757 47.0199 47.6910 48.0428 48.1453 48.3155 48.4310 48.5785 48.6410 48.7351 48.9092 48.9798 49.0071 49.1107 49.2920 49.4221 49.7016 49.9232 50.8345 51.8171 52.2754 53.2413 54.0361 54.3452 55.6506 66.8736 67.8586 68.6139 69.1172 69.6401 70.3938 73.5831 73.8491 74.3684 74.6509 75.8387 76.9405 687.5258 688.5444 691.5594 693.6487 694.9123 696.2807 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 -0.884993 0.430214 0.463055 0.446802 0.468548 0.411903 -0.854326 0.436206 -0.900548 0.457417 0.417362 0.423863 -0.874843 0.417637 -0.892171 0.440741 -0.856517 0.449649 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 8.8850 0.5698 0.5369 0.5532 0.5315 0.5881 8.8543 0.5638 8.9005 0.5426 0.5826 0.5761 8.8748 0.5824 8.8922 0.5593 8.8565 0.5504 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 -0.8850 0.4302 0.4631 0.4468 0.4685 0.4119 -0.8543 0.4362 -0.9005 0.4574 0.4174 0.4239 -0.8748 0.4176 -0.8922 0.4407 -0.8565 0.4496 1.6691 0.7969 0.8110 0.8226 0.8041 0.8101 1.6621 0.8255 1.6222 0.8211 0.8130 0.8025 1.6581 0.8061 1.6651 0.8218 1.6615 0.8160 1.6691 0.7969 0.8110 0.8226 0.8041 0.8101 1.6621 0.8255 1.6222 0.8211 0.8130 0.8025 1.6581 0.8061 1.6651 0.8218 1.6615 0.8160 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7938 0.6238 0.1151 0.1828 0.6971 0.1265 0.1639 0.6389 0.8104 0.7252 0.7988 0.1090 0.6117 0.7993 0.2050 0.8049 0.7157 0.6980 0 1 0 2 0 17 2 12 3 14 3 16 4 8 4 12 5 16 6 7 6 10 6 15 8 9 8 11 9 14 12 13 14 15 16 17 -0.005929261 -457.635918305607 0.47441 -0.09768 0.37673 -2.16177 0.21652 -1.94525 0.01642 -0.05766 -0.04124 1.98182 5.03739 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:-1.3878,-.8397,-1.0957;-2.1813,-1.2503,-1.4423;-.9911,-1.4704,-.4398;1.2262,1.2857,-.8171;.2823,-1.6222,1.2332;1.4059,-.3755,-2.5536;-1.5672,1.4903,.6357;-1.6608,.7599,.0057;1.0156,-.2716,1.8363;1.1947,.4515,1.1728;-1.3865,1.0595,1.4748;1.7041,-.2285,2.5;-.2077,-2.3196,.7301;.4566,-2.9383,.423;1.2204,1.6603,.0837;.2972,1.9372,.2135;.802,.3392,-2.3495;-.0253,-.0867,-2.0637; 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 299.1102595680 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 3.041e-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 0.011 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 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:-1.3878,-.8397,-1.0957;-2.1813,-1.2503,-1.4423;-.9911,-1.4704,-.4398;1.2262,1.2857,-.8171;.2823,-1.6222,1.2332;1.4059,-.3755,-2.5536;-1.5672,1.4903,.6357;-1.6608,.7599,.0057;1.0156,-.2716,1.8363;1.1947,.4515,1.1728;-1.3865,1.0595,1.4748;1.7041,-.2285,2.5;-.2077,-2.3196,.7301;.4566,-2.9383,.423;1.2204,1.6603,.0837;.2972,1.9372,.2135;.802,.3392,-2.3495;-.0253,-.0867,-2.0637; -457.67686698 299.11025957 -756.78712655 -1226.61707324 469.82994669 -912.64572008 454.96885310 2.00595209 29.999910960223 29.999910960223 59.999821920446 -30.069967501589 -2.676805140151 -32.746772641740 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 -530.6079 -530.3666 -530.0796 -530.0756 -529.7878 -529.5894 -30.7825 -30.3365 -30.1706 -29.9657 -29.7589 -29.3582 -16.7719 -16.4127 -16.1349 -16.0912 -15.6282 -15.3622 -13.4056 -12.8765 -12.1529 -11.9368 -11.8597 -11.2128 -10.4118 -10.2585 -10.0116 -9.8933 -9.7083 -9.3075 2.5594 3.7894 4.1224 4.2105 4.9230 6.3648 7.3745 7.8797 8.3092 8.9093 9.4911 10.0528 22.0541 22.8775 23.0911 23.4781 23.9194 24.4521 24.7864 25.6162 26.0349 26.3615 26.4264 26.6294 27.1206 27.8368 28.1518 28.7755 29.0129 29.7197 30.7942 31.2062 31.6723 32.3540 32.6091 33.1525 34.0004 34.0976 34.6911 35.8978 37.4606 37.8859 47.0157 47.6927 48.0409 48.1429 48.3156 48.4304 48.5764 48.6399 48.7372 48.9058 48.9799 49.0122 49.1111 49.2904 49.4219 49.7034 49.9222 50.8284 51.8080 52.2750 53.2387 54.0329 54.3454 55.6548 66.8680 67.8629 68.6043 69.1111 69.6379 70.3777 73.5813 73.8571 74.3658 74.6453 75.8462 76.9494 687.5269 688.5435 691.5561 693.6494 694.9120 696.2802 -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 -0.885063 0.430262 0.463060 0.446881 0.468621 0.411942 -0.854104 0.436092 -0.900705 0.457403 0.417224 0.423944 -0.874808 0.417690 -0.891999 0.440464 -0.856640 0.449734 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 8.8851 0.5697 0.5369 0.5531 0.5314 0.5881 8.8541 0.5639 8.9007 0.5426 0.5828 0.5761 8.8748 0.5823 8.8920 0.5595 8.8566 0.5503 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 -0.8851 0.4303 0.4631 0.4469 0.4686 0.4119 -0.8541 0.4361 -0.9007 0.4574 0.4172 0.4239 -0.8748 0.4177 -0.8920 0.4405 -0.8566 0.4497 1.6690 0.7969 0.8109 0.8226 0.8040 0.8100 1.6622 0.8256 1.6220 0.8212 0.8132 0.8025 1.6582 0.8061 1.6652 0.8221 1.6615 0.8159 1.6690 0.7969 0.8109 0.8226 0.8040 0.8100 1.6622 0.8256 1.6220 0.8212 0.8132 0.8025 1.6582 0.8061 1.6652 0.8221 1.6615 0.8159 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7938 0.6239 0.1154 0.1827 0.6968 0.1268 0.1636 0.6391 0.8103 0.7256 0.7988 0.1088 0.6117 0.7992 0.2051 0.8049 0.7160 0.6977 0 1 0 2 0 17 2 12 3 14 3 16 4 8 4 12 5 16 6 7 6 10 6 15 8 9 8 11 9 14 12 13 14 15 16 17 -0.005929223 -457.635920535637 0.47562 -0.09771 0.37791 -2.16067 0.21581 -1.94486 0.02076 -0.05847 -0.03770 1.98159 5.03681 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:-1.3878,-.8397,-1.0957;-2.1813,-1.2503,-1.4423;-.9911,-1.4704,-.4398;1.2262,1.2857,-.8171;.2823,-1.6222,1.2332;1.4059,-.3755,-2.5536;-1.5672,1.4903,.6357;-1.6608,.7599,.0057;1.0156,-.2716,1.8363;1.1947,.4515,1.1728;-1.3865,1.0595,1.4748;1.7041,-.2285,2.5;-.2077,-2.3196,.7301;.4566,-2.9383,.423;1.2204,1.6603,.0837;.2972,1.9372,.2135;.802,.3392,-2.3495;-.0253,-.0867,-2.0637; 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 299.1102595680 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 3.041e-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 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:-1.3878,-.8397,-1.0957;-2.1813,-1.2503,-1.4423;-.9911,-1.4704,-.4398;1.2262,1.2857,-.8171;.2823,-1.6222,1.2332;1.4059,-.3755,-2.5536;-1.5672,1.4903,.6357;-1.6608,.7599,.0057;1.0156,-.2716,1.8363;1.1947,.4515,1.1728;-1.3865,1.0595,1.4748;1.7041,-.2285,2.5;-.2077,-2.3196,.7301;.4566,-2.9383,.423;1.2204,1.6603,.0837;.2972,1.9372,.2135;.802,.3392,-2.3495;-.0253,-.0867,-2.0637; -457.67686171 299.11025957 -756.78712128 -1226.61688211 469.82976083 -912.64538409 454.96852238 2.00595281 29.999910959392 29.999910959392 59.999821918784 -30.069957871174 -2.676804797699 -32.746762668874 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 -530.6098 -530.3670 -530.0796 -530.0759 -529.7844 -529.5878 -30.7830 -30.3368 -30.1706 -29.9656 -29.7583 -29.3578 -16.7723 -16.4129 -16.1350 -16.0913 -15.6275 -15.3619 -13.4060 -12.8766 -12.1529 -11.9366 -11.8594 -11.2126 -10.4124 -10.2588 -10.0116 -9.8932 -9.7077 -9.3069 2.5593 3.7894 4.1224 4.2104 4.9231 6.3649 7.3743 7.8797 8.3091 8.9093 9.4909 10.0527 22.0540 22.8775 23.0911 23.4781 23.9193 24.4519 24.7864 25.6163 26.0348 26.3615 26.4265 26.6297 27.1209 27.8368 28.1519 28.7756 29.0130 29.7197 30.7942 31.2064 31.6720 32.3538 32.6089 33.1523 34.0003 34.0981 34.6909 35.8979 37.4607 37.8860 47.0157 47.6927 48.0406 48.1429 48.3152 48.4301 48.5764 48.6398 48.7372 48.9058 48.9800 49.0125 49.1113 49.2908 49.4219 49.7037 49.9224 50.8286 51.8082 52.2748 53.2384 54.0328 54.3455 55.6549 66.8685 67.8630 68.6045 69.1109 69.6376 70.3776 73.5817 73.8571 74.3657 74.6456 75.8459 76.9492 687.5268 688.5439 691.5579 693.6492 694.9115 696.2808 -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 -0.885089 0.430274 0.463068 0.446874 0.468623 0.411944 -0.854055 0.436074 -0.900706 0.457399 0.417202 0.423946 -0.874812 0.417693 -0.891977 0.440450 -0.856643 0.449736 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 8.8851 0.5697 0.5369 0.5531 0.5314 0.5881 8.8541 0.5639 8.9007 0.5426 0.5828 0.5761 8.8748 0.5823 8.8920 0.5596 8.8566 0.5503 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 -0.8851 0.4303 0.4631 0.4469 0.4686 0.4119 -0.8541 0.4361 -0.9007 0.4574 0.4172 0.4239 -0.8748 0.4177 -0.8920 0.4404 -0.8566 0.4497 1.6690 0.7969 0.8109 0.8226 0.8040 0.8100 1.6622 0.8256 1.6219 0.8212 0.8132 0.8025 1.6582 0.8061 1.6652 0.8221 1.6615 0.8159 1.6690 0.7969 0.8109 0.8226 0.8040 0.8100 1.6622 0.8256 1.6219 0.8212 0.8132 0.8025 1.6582 0.8061 1.6652 0.8221 1.6615 0.8159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7938 0.6239 0.1154 0.1827 0.6968 0.1268 0.1636 0.6391 0.8103 0.7256 0.7988 0.1088 0.6117 0.7992 0.2051 0.8049 0.7160 0.6977 0 1 0 2 0 17 2 12 3 14 3 16 4 8 4 12 5 16 6 7 6 10 6 15 8 9 8 11 9 14 12 13 14 15 16 17 -0.005929223 -457.635915269192 0.47562 -0.09769 0.37793 -2.16067 0.21583 -1.94484 0.02076 -0.05848 -0.03772 1.98158 5.03678