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:-2.2421,-1.2282,-.5032;-1.838,-.3957,-.8217;-3.1818,-1.0519,-.4387;-.2236,1.1958,.7942;-.4673,-2.1989,1.9197;1.9669,.3961,-1.2209;-.9294,1.0746,-1.1643;-1.2656,1.8346,-1.6405;2.5354,.2319,.3241;3.2063,.8694,.5725;-.0482,.8558,-1.5731;1.7354,.4516,.8718;-1.0743,-1.4578,1.9543;-1.5467,-1.4667,1.0953;.2891,.8851,1.5514;-.178,.0734,1.8417;1.461,.473,-2.0723;1.493,-.4016,-2.466; 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 291.7332893420 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 3.066e-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:-2.2421,-1.2282,-.5032;-1.838,-.3957,-.8217;-3.1818,-1.0519,-.4387;-.2236,1.1958,.7942;-.4673,-2.1989,1.9197;1.9669,.3961,-1.2209;-.9294,1.0746,-1.1643;-1.2656,1.8346,-1.6405;2.5354,.2319,.3241;3.2063,.8694,.5725;-.0482,.8558,-1.5731;1.7354,.4516,.8718;-1.0743,-1.4578,1.9543;-1.5467,-1.4667,1.0953;.2891,.8851,1.5514;-.178,.0734,1.8417;1.461,.473,-2.0723;1.493,-.4016,-2.466; -457.68005819 291.73328934 -749.41334753 -1212.00176255 462.58841501 -912.65580764 454.97574945 2.00594385 30.000058981793 30.000058981793 60.000117963587 -30.072037790243 -2.678202961278 -32.750240751521 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 -530.4806 -530.1740 -530.1468 -529.8997 -529.8198 -529.5938 -30.6584 -30.2794 -30.1252 -29.8671 -29.7217 -29.3195 -16.5654 -16.2189 -16.0763 -15.8419 -15.7757 -15.4511 -13.4314 -12.7042 -12.3943 -11.9618 -11.6494 -11.1087 -10.3554 -10.0385 -9.9687 -9.7956 -9.6517 -9.4015 2.8127 3.8339 4.1006 4.5417 4.6941 6.0639 7.8844 8.1900 8.5089 9.2351 9.7505 10.2041 22.3954 22.7174 23.3988 23.5869 24.1804 24.5185 24.8649 25.4120 25.6220 26.1305 26.5549 27.0858 27.4770 27.6267 28.4732 28.8173 28.8871 29.6499 31.2045 31.4052 32.1215 32.4012 32.5268 33.1784 33.5017 34.0854 34.7829 35.3512 37.5867 38.7847 45.8837 48.0222 48.2099 48.3999 48.4155 48.4863 48.6780 48.6929 48.7643 48.8298 48.9346 49.0457 49.1962 49.2683 49.4885 49.5334 49.8861 50.6986 52.0557 52.9977 53.5358 53.9137 54.4089 54.7018 68.0904 68.6925 69.0715 69.1968 69.7763 70.1635 73.9290 74.6145 75.1104 75.2468 75.9813 76.8309 686.2158 690.8202 691.9068 694.7304 694.9966 696.3944 -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 -0.867208 0.455263 0.418652 0.429088 0.416530 0.460469 -0.888572 0.427497 -0.880939 0.419580 0.465424 0.457265 -0.866337 0.448135 -0.893762 0.452939 -0.875611 0.421588 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 8.8672 0.5447 0.5813 0.5709 0.5835 0.5395 8.8886 0.5725 8.8809 0.5804 0.5346 0.5427 8.8663 0.5519 8.8938 0.5471 8.8756 0.5784 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 -0.8672 0.4553 0.4187 0.4291 0.4165 0.4605 -0.8886 0.4275 -0.8809 0.4196 0.4654 0.4573 -0.8663 0.4481 -0.8938 0.4529 -0.8756 0.4216 1.6578 0.8137 0.8048 0.8259 0.8064 0.8146 1.6614 0.7991 1.6500 0.8045 0.8098 0.8185 1.6582 0.8227 1.6533 0.8199 1.6605 0.8024 1.6578 0.8137 0.8048 0.8259 0.8064 0.8146 1.6614 0.7991 1.6500 0.8045 0.8098 0.8185 1.6582 0.8227 1.6533 0.8199 1.6605 0.8024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6771 0.8055 0.1473 0.1343 0.7451 0.8071 0.1817 0.6327 0.7966 0.6157 0.8041 0.6306 0.1913 0.1873 0.6745 0.1464 0.6752 0.8027 0 1 0 2 0 13 1 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.005560369 -457.638722528532 -0.35543 0.02811 -0.32732 0.17031 -0.02386 0.14645 -1.03692 0.06281 -0.97411 1.03802 2.63843 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:-2.2452,-1.2287,-.5029;-1.8374,-.3991,-.8239;-3.1843,-1.0494,-.4382;-.2209,1.1969,.7944;-.4692,-2.1991,1.9186;1.967,.3965,-1.2206;-.9305,1.0739,-1.1629;-1.2703,1.8317,-1.6412;2.5378,.2324,.3251;3.2081,.8705,.5741;-.0488,.8557,-1.571;1.7378,.4526,.8723;-1.0749,-1.4572,1.9527;-1.5461,-1.4646,1.0933;.2914,.8847,1.5516;-.1769,.0731,1.8404;1.4581,.4713,-2.0701;1.4965,-.4008,-2.4675; 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 291.7316317437 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 3.062e-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 0.027 sec Total time needed 0.032 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:-2.2452,-1.2287,-.5029;-1.8374,-.3991,-.8239;-3.1843,-1.0494,-.4382;-.2209,1.1969,.7944;-.4692,-2.1991,1.9186;1.967,.3965,-1.2206;-.9305,1.0739,-1.1629;-1.2703,1.8317,-1.6412;2.5378,.2324,.3251;3.2081,.8705,.5741;-.0488,.8557,-1.571;1.7378,.4526,.8723;-1.0749,-1.4572,1.9527;-1.5461,-1.4646,1.0933;.2914,.8847,1.5516;-.1769,.0731,1.8404;1.4581,.4713,-2.0701;1.4965,-.4008,-2.4675; -457.68006668 291.73163174 -749.41169843 -1212.00101588 462.58931745 -912.65595727 454.97589059 2.00594356 30.000058711275 30.000058711275 60.000117422550 -30.072146947672 -2.678215492729 -32.750362440401 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 -530.4800 -530.1707 -530.1446 -529.8982 -529.8146 -529.5936 -30.6556 -30.2788 -30.1219 -29.8664 -29.7212 -29.3172 -16.5695 -16.2247 -16.0802 -15.8401 -15.7731 -15.4467 -13.4304 -12.6997 -12.3928 -11.9563 -11.6478 -11.1046 -10.3516 -10.0416 -9.9667 -9.7945 -9.6493 -9.3999 2.8134 3.8354 4.1010 4.5429 4.6954 6.0632 7.8859 8.1953 8.5102 9.2399 9.7615 10.2078 22.4039 22.7227 23.4048 23.5809 24.1780 24.5254 24.8596 25.4125 25.6228 26.1255 26.5574 27.0819 27.4661 27.6294 28.4767 28.8093 28.8881 29.6540 31.2063 31.4115 32.1265 32.4104 32.5359 33.1786 33.5024 34.0819 34.7828 35.3509 37.5773 38.7883 45.8859 48.0323 48.2068 48.4003 48.4176 48.4902 48.6777 48.6934 48.7656 48.8348 48.9361 49.0463 49.2016 49.2711 49.4919 49.5337 49.8871 50.7036 52.0660 53.0053 53.5369 53.9191 54.4112 54.6996 68.0943 68.6821 69.0816 69.2084 69.7822 70.1609 73.9563 74.6192 75.1058 75.2528 76.0085 76.8326 686.2176 690.8220 691.9131 694.7393 695.0028 696.3938 -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 -0.867208 0.455256 0.418732 0.429106 0.416500 0.460507 -0.888725 0.427384 -0.880932 0.419431 0.465789 0.457254 -0.866418 0.448190 -0.893782 0.452947 -0.875862 0.421830 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 8.8672 0.5447 0.5813 0.5709 0.5835 0.5395 8.8887 0.5726 8.8809 0.5806 0.5342 0.5427 8.8664 0.5518 8.8938 0.5471 8.8759 0.5782 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 -0.8672 0.4553 0.4187 0.4291 0.4165 0.4605 -0.8887 0.4274 -0.8809 0.4194 0.4658 0.4573 -0.8664 0.4482 -0.8938 0.4529 -0.8759 0.4218 1.6578 0.8138 0.8047 0.8258 0.8064 0.8146 1.6613 0.7992 1.6500 0.8046 0.8093 0.8185 1.6581 0.8227 1.6532 0.8199 1.6601 0.8022 1.6578 0.8138 0.8047 0.8258 0.8064 0.8146 1.6613 0.7992 1.6500 0.8046 0.8093 0.8185 1.6581 0.8227 1.6532 0.8199 1.6601 0.8022 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6770 0.8054 0.1475 0.1344 0.7452 0.8072 0.1815 0.6329 0.7967 0.6155 0.8043 0.6306 0.1910 0.1873 0.6742 0.1465 0.6751 0.8025 0 1 0 2 0 13 1 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.005559579 -457.638734744662 -0.34804 0.02677 -0.32128 0.17561 -0.02553 0.15008 -1.04546 0.06218 -0.98329 1.04527 2.65687 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:-2.2511,-1.2296,-.5051;-1.8419,-.3999,-.8227;-3.1897,-1.0495,-.435;-.2159,1.1992,.7956;-.4743,-2.1995,1.9134;1.9669,.3955,-1.219;-.9315,1.0718,-1.1602;-1.2779,1.8241,-1.6436;2.5453,.2354,.3275;3.2122,.876,.5796;-.0513,.8499,-1.5695;1.744,.452,.8741;-1.0753,-1.4538,1.947;-1.5501,-1.461,1.0897;.2975,.8848,1.5514;-.1717,.0729,1.8385;1.4543,.4696,-2.0656;1.5029,-.3973,-2.4718; 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 291.7225174896 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 3.058e-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 0.095 sec Total time needed 0.100 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:-2.2511,-1.2296,-.5051;-1.8419,-.3999,-.8227;-3.1897,-1.0495,-.435;-.2159,1.1992,.7956;-.4743,-2.1995,1.9134;1.9669,.3955,-1.219;-.9315,1.0718,-1.1602;-1.2779,1.8241,-1.6436;2.5453,.2354,.3275;3.2122,.876,.5796;-.0513,.8499,-1.5695;1.744,.452,.8741;-1.0753,-1.4538,1.947;-1.5501,-1.461,1.0897;.2975,.8848,1.5514;-.1717,.0729,1.8385;1.4543,.4696,-2.0656;1.5029,-.3973,-2.4718; -457.68007258 291.72251749 -749.40259007 -1211.99183543 462.58924536 -912.65747621 454.97740362 2.00594023 30.000056334949 30.000056334949 60.000112669897 -30.072429044617 -2.678245551392 -32.750674596009 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 -530.4651 -530.1702 -530.1580 -529.8840 -529.8128 -529.5872 -30.6492 -30.2809 -30.1117 -29.8651 -29.7190 -29.3097 -16.5736 -16.2348 -16.0900 -15.8347 -15.7654 -15.4370 -13.4243 -12.6888 -12.3920 -11.9467 -11.6478 -11.0952 -10.3406 -10.0480 -9.9662 -9.7888 -9.6446 -9.3935 2.8181 3.8362 4.1054 4.5435 4.6970 6.0668 7.8913 8.2042 8.5118 9.2447 9.7801 10.2159 22.4207 22.7205 23.4164 23.5764 24.1725 24.5345 24.8493 25.4189 25.6240 26.1250 26.5612 27.0712 27.4508 27.6431 28.4786 28.7908 28.8976 29.6643 31.1974 31.4154 32.1380 32.4224 32.5387 33.1879 33.5002 34.0780 34.7792 35.3608 37.5678 38.7824 45.8920 48.0454 48.2094 48.4043 48.4213 48.4966 48.6811 48.6963 48.7655 48.8393 48.9423 49.0481 49.2067 49.2805 49.4944 49.5351 49.8958 50.7123 52.0790 53.0178 53.5471 53.9229 54.4150 54.6925 68.0927 68.6863 69.0968 69.2135 69.7912 70.1493 73.9780 74.6040 75.1141 75.2704 76.0491 76.8520 686.2216 690.8188 691.9218 694.7548 695.0056 696.3926 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 -0.867174 0.455194 0.418694 0.429182 0.416573 0.460830 -0.888656 0.427122 -0.880900 0.419199 0.466379 0.457210 -0.866802 0.448144 -0.893800 0.453041 -0.876498 0.422262 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 8.8672 0.5448 0.5813 0.5708 0.5834 0.5392 8.8887 0.5729 8.8809 0.5808 0.5336 0.5428 8.8668 0.5519 8.8938 0.5470 8.8765 0.5777 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 -0.8672 0.4552 0.4187 0.4292 0.4166 0.4608 -0.8887 0.4271 -0.8809 0.4192 0.4664 0.4572 -0.8668 0.4481 -0.8938 0.4530 -0.8765 0.4223 1.6579 0.8140 0.8048 0.8257 0.8063 0.8144 1.6613 0.7994 1.6499 0.8048 0.8086 0.8185 1.6575 0.8229 1.6533 0.8198 1.6592 0.8019 1.6579 0.8140 0.8048 0.8257 0.8063 0.8144 1.6613 0.7994 1.6499 0.8048 0.8086 0.8185 1.6575 0.8229 1.6533 0.8198 1.6592 0.8019 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6766 0.8054 0.1480 0.1350 0.7454 0.8071 0.1811 0.6330 0.7968 0.6151 0.8045 0.6309 0.1905 0.1871 0.6739 0.1463 0.6751 0.8021 0 1 0 2 0 13 1 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.005557194 -457.638743446626 -0.35419 0.02830 -0.32589 0.17155 -0.02560 0.14595 -1.04941 0.05901 -0.99040 1.05281 2.67602 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:-2.2559,-1.23,-.5048;-1.8451,-.4012,-.8238;-3.1939,-1.0475,-.4335;-.2126,1.1998,.7959;-.4761,-2.1997,1.9121;1.9677,.3968,-1.2177;-.9337,1.0677,-1.1612;-1.2803,1.8203,-1.6427;2.5485,.2364,.3287;3.2152,.8778,.5793;-.0512,.85,-1.5682;1.7472,.4546,.8748;-1.076,-1.4531,1.9446;-1.5507,-1.461,1.0871;.2995,.8845,1.552;-.1704,.0723,1.8371;1.4548,.4695,-2.0641;1.5055,-.3969,-2.4715; 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 291.6650693705 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 3.057e-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 0.080 sec Total time needed 0.085 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:-2.2559,-1.23,-.5048;-1.8451,-.4012,-.8238;-3.1939,-1.0475,-.4335;-.2126,1.1998,.7959;-.4761,-2.1997,1.9121;1.9677,.3968,-1.2177;-.9337,1.0677,-1.1612;-1.2803,1.8203,-1.6427;2.5485,.2364,.3287;3.2152,.8778,.5793;-.0512,.85,-1.5682;1.7472,.4546,.8748;-1.076,-1.4531,1.9446;-1.5507,-1.461,1.0871;.2995,.8845,1.552;-.1704,.0723,1.8371;1.4548,.4695,-2.0641;1.5055,-.3969,-2.4715; -457.68005410 291.66506937 -749.34512347 -1211.87601846 462.53089500 -912.65737490 454.97732081 2.00594037 30.000055977394 30.000055977394 60.000111954788 -30.072453775467 -2.678236438482 -32.750690213949 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 -530.4677 -530.1650 -530.1555 -529.8882 -529.8095 -529.5901 -30.6511 -30.2779 -30.1139 -29.8647 -29.7176 -29.3128 -16.5759 -16.2349 -16.0918 -15.8319 -15.7641 -15.4388 -13.4248 -12.6886 -12.3940 -11.9428 -11.6478 -11.0962 -10.3432 -10.0481 -9.9619 -9.7904 -9.6443 -9.3959 2.8193 3.8358 4.1076 4.5449 4.6962 6.0613 7.8954 8.2024 8.5075 9.2471 9.7813 10.2143 22.4214 22.7215 23.4220 23.5761 24.1714 24.5361 24.8506 25.4180 25.6204 26.1243 26.5612 27.0751 27.4483 27.6420 28.4806 28.7866 28.8892 29.6639 31.2093 31.4255 32.1344 32.4242 32.5401 33.1869 33.5031 34.0784 34.7710 35.3546 37.5625 38.7815 45.8899 48.0463 48.2103 48.4035 48.4201 48.4991 48.6813 48.6953 48.7695 48.8423 48.9411 49.0465 49.2108 49.2792 49.4938 49.5309 49.8898 50.7093 52.0772 53.0191 53.5455 53.9245 54.4125 54.6782 68.0962 68.6953 69.0885 69.2292 69.8003 70.1660 73.9903 74.6123 75.1155 75.2745 76.0492 76.8313 686.2212 690.8215 691.9200 694.7639 695.0068 696.3882 -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 -0.867226 0.455349 0.418666 0.428943 0.416502 0.460722 -0.888802 0.427154 -0.880806 0.419161 0.466449 0.457182 -0.866862 0.448204 -0.893621 0.453135 -0.876489 0.422340 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 8.8672 0.5447 0.5813 0.5711 0.5835 0.5393 8.8888 0.5728 8.8808 0.5808 0.5336 0.5428 8.8669 0.5518 8.8936 0.5469 8.8765 0.5777 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 -0.8672 0.4553 0.4187 0.4289 0.4165 0.4607 -0.8888 0.4272 -0.8808 0.4192 0.4664 0.4572 -0.8669 0.4482 -0.8936 0.4531 -0.8765 0.4223 1.6579 0.8138 0.8048 0.8258 0.8064 0.8146 1.6611 0.7994 1.6500 0.8048 0.8085 0.8184 1.6574 0.8228 1.6533 0.8197 1.6591 0.8019 1.6579 0.8138 0.8048 0.8258 0.8064 0.8146 1.6611 0.7994 1.6500 0.8048 0.8085 0.8184 1.6574 0.8228 1.6533 0.8197 1.6591 0.8019 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6764 0.8054 0.1482 0.1351 0.7458 0.8072 0.1811 0.6331 0.7968 0.6151 0.8045 0.6310 0.1904 0.1870 0.6736 0.1465 0.6750 0.8020 0 1 0 2 0 13 1 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.005554807 -457.638745916963 -0.34869 0.02771 -0.32097 0.17882 -0.02653 0.15230 -1.05012 0.05869 -0.99143 1.05317 2.67693 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:-2.2559,-1.23,-.5048;-1.8451,-.4012,-.8238;-3.1939,-1.0475,-.4335;-.2126,1.1998,.7959;-.4761,-2.1997,1.9121;1.9677,.3968,-1.2177;-.9337,1.0677,-1.1612;-1.2803,1.8203,-1.6427;2.5485,.2364,.3287;3.2152,.8778,.5793;-.0512,.85,-1.5682;1.7472,.4546,.8748;-1.076,-1.4531,1.9446;-1.5507,-1.461,1.0871;.2995,.8845,1.552;-.1704,.0723,1.8371;1.4548,.4695,-2.0641;1.5055,-.3969,-2.4715; 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 291.6650693705 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 3.057e-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:-2.2559,-1.23,-.5048;-1.8451,-.4012,-.8238;-3.1939,-1.0475,-.4335;-.2126,1.1998,.7959;-.4761,-2.1997,1.9121;1.9677,.3968,-1.2177;-.9337,1.0677,-1.1612;-1.2803,1.8203,-1.6427;2.5485,.2364,.3287;3.2152,.8778,.5793;-.0512,.85,-1.5682;1.7472,.4546,.8748;-1.076,-1.4531,1.9446;-1.5507,-1.461,1.0871;.2995,.8845,1.552;-.1704,.0723,1.8371;1.4548,.4695,-2.0641;1.5055,-.3969,-2.4715; -457.68005302 291.66506937 -749.34512239 -1211.87596126 462.53083887 -912.65730165 454.97724863 2.00594053 30.000055977502 30.000055977502 60.000111955004 -30.072451735921 -2.678236337904 -32.750688073825 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 -530.4708 -530.1644 -530.1535 -529.8879 -529.8077 -529.5911 -30.6515 -30.2775 -30.1142 -29.8646 -29.7171 -29.3129 -16.5766 -16.2346 -16.0917 -15.8316 -15.7638 -15.4390 -13.4249 -12.6885 -12.3939 -11.9430 -11.6473 -11.0961 -10.3442 -10.0475 -9.9616 -9.7903 -9.6439 -9.3960 2.8192 3.8359 4.1075 4.5450 4.6964 6.0611 7.8954 8.2025 8.5075 9.2473 9.7813 10.2144 22.4213 22.7215 23.4221 23.5762 24.1712 24.5362 24.8507 25.4179 25.6205 26.1244 26.5615 27.0752 27.4483 27.6420 28.4806 28.7867 28.8888 29.6638 31.2094 31.4255 32.1345 32.4243 32.5401 33.1872 33.5032 34.0786 34.7710 35.3545 37.5623 38.7816 45.8899 48.0461 48.2101 48.4033 48.4200 48.4991 48.6815 48.6954 48.7695 48.8427 48.9411 49.0464 49.2112 49.2794 49.4941 49.5310 49.8898 50.7093 52.0773 53.0191 53.5455 53.9244 54.4125 54.6782 68.0961 68.6954 69.0889 69.2295 69.8002 70.1655 73.9904 74.6125 75.1154 75.2749 76.0489 76.8313 686.2212 690.8225 691.9193 694.7643 695.0067 696.3882 -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 -0.867219 0.455351 0.418661 0.428948 0.416491 0.460712 -0.888845 0.427172 -0.880802 0.419159 0.466458 0.457181 -0.866838 0.448195 -0.893633 0.453140 -0.876460 0.422329 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 8.8672 0.5446 0.5813 0.5711 0.5835 0.5393 8.8888 0.5728 8.8808 0.5808 0.5335 0.5428 8.8668 0.5518 8.8936 0.5469 8.8765 0.5777 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 -0.8672 0.4554 0.4187 0.4289 0.4165 0.4607 -0.8888 0.4272 -0.8808 0.4192 0.4665 0.4572 -0.8668 0.4482 -0.8936 0.4531 -0.8765 0.4223 1.6579 0.8138 0.8048 0.8258 0.8064 0.8146 1.6611 0.7993 1.6500 0.8048 0.8085 0.8184 1.6575 0.8228 1.6533 0.8197 1.6592 0.8019 1.6579 0.8138 0.8048 0.8258 0.8064 0.8146 1.6611 0.7993 1.6500 0.8048 0.8085 0.8184 1.6575 0.8228 1.6533 0.8197 1.6592 0.8019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6764 0.8054 0.1482 0.1351 0.7458 0.8072 0.1811 0.6331 0.7967 0.6151 0.8045 0.6310 0.1904 0.1869 0.6736 0.1465 0.6749 0.8020 0 1 0 2 0 13 1 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.005554807 -457.638744845663 -0.34869 0.02769 -0.32099 0.17882 -0.02659 0.15223 -1.05012 0.05867 -0.99145 1.05318 2.67697