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 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.497,-1.2598,-.0437;2.5656,-.2763,-.0053;3.3985,-1.5937,-.0076;-3.7266,-.0483,.8361;-2.2333,-1.229,-.1654;-.2592,-1.5462,-1.4826;2.3836,1.4448,.0568;1.7771,1.5268,-.7107;-1.4562,1.9566,.0616;-1.6509,2.8938,.1838;1.7825,1.4728,.8205;-.8729,1.7039,.8157;-1.5144,-1.9058,-.2135;-1.9571,-2.7566,-.2963;-3.3678,.0315,-.0529;-2.7549,.7969,-.0057;.4982,-1.3239,-2.0568;1.2674,-1.4084,-1.4669;.4749,1.4562,-1.9537;-.2465,1.6659,-1.3346;.4457,.4807,-2.0451;.3703,-1.5274,1.7801;-.3433,-1.7121,1.1374;1.182,-1.5515,1.2402;.2752,1.1471,1.9578;.1789,1.4245,2.8743;.2728,.1562,1.9659; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 614.6895269703 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.215e-02 Time for diagonalization 0.010 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 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.497,-1.2598,-.0437;2.5656,-.2763,-.0053;3.3985,-1.5937,-.0076;-3.7266,-.0483,.8361;-2.2333,-1.229,-.1654;-.2592,-1.5462,-1.4826;2.3836,1.4448,.0568;1.7771,1.5268,-.7107;-1.4562,1.9566,.0616;-1.6509,2.8938,.1838;1.7825,1.4728,.8205;-.8729,1.7039,.8157;-1.5144,-1.9058,-.2135;-1.9571,-2.7566,-.2963;-3.3678,.0315,-.0529;-2.7549,.7969,-.0057;.4982,-1.3239,-2.0568;1.2674,-1.4084,-1.4669;.4749,1.4562,-1.9537;-.2465,1.6659,-1.3346;.4457,.4807,-2.0451;.3703,-1.5274,1.7801;-.3433,-1.7121,1.1374;1.182,-1.5515,1.2402;.2752,1.1471,1.9578;.1789,1.4245,2.8743;.2728,.1562,1.9659; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1943 GEPOL Volume 1040.4956 GEPOL Surface-area 811.5183 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59810884 614.68952697 -1301.28763581 -2171.68449473 870.39685892 -0.07385857 -1368.85573439 682.25762555 2.00636194 45.000094953723 45.000094953723 90.000189907446 -45.098639074344 -4.025041907016 -49.123680981360 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3935 -530.3175 -530.2921 -530.2113 -530.1454 -529.8804 -529.8562 -529.7691 -529.6920 -30.6135 -30.3467 -30.3195 -30.1338 -29.9069 -29.8199 -29.6588 -29.5964 -29.2999 -16.3310 -16.1795 -16.1129 -16.0356 -15.9304 -15.6906 -15.6573 -15.5691 -15.5157 -13.5572 -13.2452 -12.6057 -12.4804 -12.4153 -12.0894 -11.8787 -11.7355 -11.2387 -10.2659 -10.1835 -10.1385 -10.1110 -10.0285 -9.8687 -9.8351 -9.7461 -9.6200 2.8060 4.0246 4.1734 4.8159 5.1570 5.6466 6.4696 6.5655 7.4605 8.0446 8.5647 8.7020 8.9346 9.2676 9.5421 9.5517 9.9206 10.0074 22.1617 22.7503 23.0139 23.1603 23.6160 23.9367 24.1353 24.3706 24.5652 24.9400 25.2688 25.5578 25.7746 26.3419 26.8052 26.8977 27.3412 27.4874 27.7540 27.9640 28.3656 28.8155 29.0671 29.6672 30.0691 30.6692 30.8825 31.1554 31.5623 31.7228 32.0571 32.2214 32.7899 32.9817 33.4667 33.6441 33.9770 34.4106 34.7887 35.7600 37.5094 38.3759 38.7206 40.1944 40.3209 46.1291 47.5709 47.9657 48.1912 48.2242 48.2656 48.3741 48.4265 48.4956 48.5359 48.5856 48.6261 48.6551 48.6845 48.7298 48.8274 48.8486 48.9831 49.0021 49.1267 49.2744 49.3442 49.5976 49.8969 50.6589 50.9668 51.5692 52.9184 53.2676 53.5454 54.2656 54.4934 54.5973 54.7755 54.9622 56.0274 67.9654 68.6074 69.2070 69.2658 69.4661 69.8633 70.2541 70.3771 70.9447 73.8316 74.1496 74.3181 74.4072 74.7533 75.0086 75.1078 75.5427 76.0050 686.5997 688.5194 691.8999 692.8235 694.3328 695.1011 695.4490 695.8415 696.5311 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.902572 0.462138 0.467251 0.461146 0.470388 0.452802 -0.939022 0.445808 -0.894405 0.471321 0.450107 0.476055 -0.897968 0.468604 -0.910498 0.468184 -0.943357 0.448015 -0.950038 0.447253 0.443686 -0.942115 0.457281 0.452419 -0.901459 0.470226 0.468749 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9026 0.5379 0.5327 0.5389 0.5296 0.5472 8.9390 0.5542 8.8944 0.5287 0.5499 0.5239 8.8980 0.5314 8.9105 0.5318 8.9434 0.5520 8.9500 0.5527 0.5563 8.9421 0.5427 0.5476 8.9015 0.5298 0.5313 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9026 0.4621 0.4673 0.4611 0.4704 0.4528 -0.9390 0.4458 -0.8944 0.4713 0.4501 0.4761 -0.8980 0.4686 -0.9105 0.4682 -0.9434 0.4480 -0.9500 0.4473 0.4437 -0.9421 0.4573 0.4524 -0.9015 0.4702 0.4687 1.6732 0.8129 0.7674 0.7720 0.8048 0.8181 1.6028 0.8305 1.6966 0.7628 0.8163 0.7957 1.6886 0.7649 1.6385 0.8031 1.5946 0.8202 1.5839 0.8222 0.8324 1.6050 0.8143 0.8171 1.6822 0.7642 0.8071 1.6732 0.8129 0.7674 0.7720 0.8048 0.8181 1.6028 0.8305 1.6966 0.7628 0.8163 0.7957 1.6886 0.7649 1.6385 0.8031 1.5946 0.8202 1.5839 0.8222 0.8324 1.6050 0.8143 0.8171 1.6822 0.7642 0.8071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6363 0.7646 0.1148 0.1214 0.1729 0.7725 0.6295 0.1736 0.1254 0.6925 0.6741 0.7094 0.1579 0.7613 0.6368 0.1400 0.1202 0.1066 0.1527 0.7633 0.1313 0.6631 0.7050 0.1537 0.7012 0.6792 0.6830 0.6955 0.1817 0.7620 0.6228 0 1 0 2 0 17 0 23 1 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 8 15 8 19 10 24 11 24 12 13 12 22 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010771999 -686.525306417562 -1.24511 -0.41136 -1.65646 -0.03264 0.01585 -0.01679 2.73237 0.37721 3.10958 3.52330 8.95551 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 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4972,-1.2611,-.0438;2.5665,-.2776,-.0014;3.3985,-1.5953,-.0084;-3.7254,-.0469,.8367;-2.2338,-1.2306,-.1637;-.2589,-1.5468,-1.4839;2.3844,1.4421,.0562;1.7779,1.5236,-.7115;-1.4545,1.958,.0595;-1.6625,2.8891,.1907;1.7828,1.4721,.8196;-.8707,1.7056,.8132;-1.5152,-1.9077,-.2154;-1.9579,-2.7585,-.2932;-3.3657,.0317,-.0522;-2.7515,.796,-.0034;.4987,-1.3218,-2.057;1.2673,-1.4087,-1.4668;.4779,1.4579,-1.9551;-.2439,1.6703,-1.3368;.4454,.4823,-2.0439;.369,-1.5238,1.7785;-.3442,-1.712,1.136;1.1809,-1.551,1.2392;.2741,1.1487,1.9575;.1756,1.4256,2.8737;.2745,.1577,1.9651; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 614.7253364684 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.205e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4972,-1.2611,-.0438;2.5665,-.2776,-.0014;3.3985,-1.5953,-.0084;-3.7254,-.0469,.8367;-2.2338,-1.2306,-.1637;-.2589,-1.5468,-1.4839;2.3844,1.4421,.0562;1.7779,1.5236,-.7115;-1.4545,1.958,.0595;-1.6625,2.8891,.1907;1.7828,1.4721,.8196;-.8707,1.7056,.8132;-1.5152,-1.9077,-.2154;-1.9579,-2.7585,-.2932;-3.3657,.0317,-.0522;-2.7515,.796,-.0034;.4987,-1.3218,-2.057;1.2673,-1.4087,-1.4668;.4779,1.4579,-1.9551;-.2439,1.6703,-1.3368;.4454,.4823,-2.0439;.369,-1.5238,1.7785;-.3442,-1.712,1.136;1.1809,-1.551,1.2392;.2741,1.1487,1.9575;.1756,1.4256,2.8737;.2745,.1577,1.9651; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1945 GEPOL Volume 1040.3865 GEPOL Surface-area 811.3391 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59815667 614.72533647 -1301.32349314 -2171.75720825 870.43371511 -0.07390805 -1368.86153380 682.26337713 2.00635353 45.000093452415 45.000093452415 90.000186904830 -45.099261424272 -4.025119658137 -49.124381082409 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4005 -530.3139 -530.2909 -530.2092 -530.1475 -529.8828 -529.8544 -529.7699 -529.6937 -30.6195 -30.3474 -30.3251 -30.1359 -29.9078 -29.8226 -29.6600 -29.5969 -29.3001 -16.3405 -16.1808 -16.1153 -16.0407 -15.9295 -15.6874 -15.6550 -15.5651 -15.5127 -13.5594 -13.2455 -12.6091 -12.4858 -12.4158 -12.0907 -11.8798 -11.7385 -11.2403 -10.2693 -10.1828 -10.1403 -10.1094 -10.0303 -9.8689 -9.8350 -9.7471 -9.6210 2.8086 4.0279 4.1749 4.8215 5.1581 5.6519 6.4700 6.5657 7.4624 8.0436 8.5693 8.7066 8.9356 9.2701 9.5438 9.5505 9.9217 10.0127 22.1645 22.7460 23.0110 23.1624 23.6184 23.9354 24.1299 24.3707 24.5649 24.9363 25.2670 25.5626 25.7782 26.3464 26.8115 26.9082 27.3423 27.4875 27.7611 27.9698 28.3702 28.8217 29.0721 29.6566 30.0720 30.6694 30.8869 31.1599 31.5662 31.7279 32.0592 32.2376 32.7735 32.9901 33.4608 33.6295 33.9789 34.4145 34.8024 35.7648 37.5003 38.3878 38.7087 40.1846 40.3091 46.1335 47.5724 47.9638 48.1859 48.2215 48.2565 48.3730 48.4274 48.4936 48.5366 48.5833 48.6212 48.6548 48.6801 48.7299 48.8280 48.8451 48.9812 49.0035 49.1274 49.2711 49.3424 49.5987 49.8977 50.6605 50.9702 51.5753 52.9209 53.2676 53.5471 54.2613 54.4902 54.5935 54.7790 54.9594 56.0095 67.9755 68.6183 69.2328 69.2663 69.5108 69.8755 70.2663 70.4010 70.9595 73.8399 74.1333 74.3350 74.4267 74.7471 75.0067 75.0921 75.5865 75.9992 686.6050 688.5211 691.8964 692.8320 694.3415 695.1096 695.4460 695.8484 696.5373 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.902699 0.462195 0.467171 0.461088 0.470410 0.452831 -0.938945 0.445813 -0.894619 0.471219 0.450086 0.476148 -0.898043 0.468565 -0.910494 0.468108 -0.943256 0.448019 -0.949847 0.447408 0.443729 -0.942003 0.457269 0.452495 -0.901708 0.470174 0.468885 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9027 0.5378 0.5328 0.5389 0.5296 0.5472 8.9389 0.5542 8.8946 0.5288 0.5499 0.5239 8.8980 0.5314 8.9105 0.5319 8.9433 0.5520 8.9498 0.5526 0.5563 8.9420 0.5427 0.5475 8.9017 0.5298 0.5311 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9027 0.4622 0.4672 0.4611 0.4704 0.4528 -0.9389 0.4458 -0.8946 0.4712 0.4501 0.4761 -0.8980 0.4686 -0.9105 0.4681 -0.9433 0.4480 -0.9498 0.4474 0.4437 -0.9420 0.4573 0.4525 -0.9017 0.4702 0.4689 1.6730 0.8128 0.7674 0.7720 0.8047 0.8180 1.6030 0.8305 1.6963 0.7629 0.8163 0.7957 1.6884 0.7649 1.6385 0.8032 1.5947 0.8202 1.5844 0.8219 0.8323 1.6052 0.8143 0.8170 1.6818 0.7643 0.8069 1.6730 0.8128 0.7674 0.7720 0.8047 0.8180 1.6030 0.8305 1.6963 0.7629 0.8163 0.7957 1.6884 0.7649 1.6385 0.8032 1.5947 0.8202 1.5844 0.8219 0.8323 1.6052 0.8143 0.8170 1.6818 0.7643 0.8069 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6361 0.7647 0.1148 0.1214 0.1731 0.7726 0.6294 0.1736 0.1252 0.6927 0.6738 0.7096 0.1582 0.7614 0.6366 0.1403 0.1198 0.1064 0.1529 0.7633 0.1314 0.6630 0.7050 0.1537 0.7014 0.6792 0.6829 0.6954 0.1819 0.7620 0.6224 0 1 0 2 0 17 0 23 1 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 8 15 8 19 10 24 11 24 12 13 12 22 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010772171 -686.525354841095 -1.25772 -0.41099 -1.66871 -0.04436 0.01535 -0.02901 2.75084 0.37580 3.12664 3.54419 9.00862 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 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4977,-1.2645,-.0411;2.568,-.2804,-.0088;3.3989,-1.5986,-.0075;-3.7186,-.0452,.8429;-2.2343,-1.2337,-.168;-.2586,-1.5447,-1.4839;2.3866,1.4362,.0562;1.7798,1.5215,-.7112;-1.4545,1.9586,.059;-1.6766,2.8839,.198;1.785,1.4683,.8195;-.8698,1.7074,.8124;-1.5167,-1.9122,-.2154;-1.9593,-2.7631,-.2893;-3.3631,.0301,-.0482;-2.7479,.7939,-.0032;.499,-1.3192,-2.0568;1.2672,-1.4061,-1.4661;.4833,1.462,-1.9553;-.2414,1.6726,-1.3394;.4504,.4864,-2.0457;.3665,-1.5182,1.7775;-.3465,-1.7076,1.1347;1.1784,-1.5471,1.2384;.2732,1.1511,1.9564;.1714,1.4275,2.8723;.2687,.1598,1.962; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 614.7502026458 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.196e-02 Time for diagonalization 0.009 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 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4977,-1.2645,-.0411;2.568,-.2804,-.0088;3.3989,-1.5986,-.0075;-3.7186,-.0452,.8429;-2.2343,-1.2337,-.168;-.2586,-1.5447,-1.4839;2.3866,1.4362,.0562;1.7798,1.5215,-.7112;-1.4545,1.9586,.059;-1.6766,2.8839,.198;1.785,1.4683,.8195;-.8698,1.7074,.8124;-1.5167,-1.9122,-.2154;-1.9593,-2.7631,-.2893;-3.3631,.0301,-.0482;-2.7479,.7939,-.0032;.499,-1.3192,-2.0568;1.2672,-1.4061,-1.4661;.4833,1.462,-1.9553;-.2414,1.6726,-1.3394;.4504,.4864,-2.0457;.3665,-1.5182,1.7775;-.3465,-1.7076,1.1347;1.1784,-1.5471,1.2384;.2732,1.1511,1.9564;.1714,1.4275,2.8723;.2687,.1598,1.962; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1945 GEPOL Volume 1040.2421 GEPOL Surface-area 811.0428 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59817722 614.75020265 -1301.34837987 -2171.79858722 870.45020735 -0.07377029 -1368.86246184 682.26428461 2.00635222 45.000086814747 45.000086814747 90.000173629493 -45.099429275042 -4.025178363790 -49.124607638832 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3913 -530.3087 -530.2879 -530.2051 -530.1454 -529.8846 -529.8563 -529.7748 -529.7038 -30.6208 -30.3452 -30.3260 -30.1357 -29.9073 -29.8229 -29.6613 -29.5976 -29.3030 -16.3460 -16.1815 -16.1171 -16.0417 -15.9245 -15.6890 -15.6518 -15.5611 -15.5083 -13.5618 -13.2428 -12.6109 -12.4890 -12.4199 -12.0924 -11.8787 -11.7413 -11.2417 -10.2677 -10.1843 -10.1371 -10.1087 -10.0255 -9.8701 -9.8339 -9.7506 -9.6251 2.8097 4.0308 4.1773 4.8258 5.1582 5.6529 6.4709 6.5705 7.4591 8.0448 8.5751 8.7102 8.9366 9.2719 9.5460 9.5517 9.9239 10.0169 22.1805 22.7448 23.0066 23.1551 23.6262 23.9320 24.1179 24.3682 24.5653 24.9290 25.2624 25.5666 25.7752 26.3459 26.8180 26.9183 27.3468 27.4931 27.7683 27.9754 28.3698 28.8339 29.0782 29.6522 30.0566 30.6663 30.8878 31.1587 31.5648 31.7451 32.0664 32.2484 32.7625 33.0099 33.4593 33.6217 33.9814 34.4258 34.8147 35.7671 37.5011 38.3937 38.6999 40.1996 40.2759 46.1346 47.5796 47.9613 48.1829 48.2202 48.2530 48.3728 48.4291 48.4931 48.5356 48.5803 48.6192 48.6531 48.6776 48.7288 48.8282 48.8454 48.9818 49.0029 49.1232 49.2728 49.3328 49.5920 49.8995 50.6726 50.9754 51.5848 52.9277 53.2645 53.5550 54.2544 54.4741 54.5982 54.7884 54.9491 56.0051 67.9715 68.6141 69.2436 69.2603 69.5467 69.9035 70.2847 70.4265 70.9433 73.8750 74.1816 74.3118 74.4508 74.7403 75.0188 75.0702 75.6078 75.9874 686.6139 688.5259 691.8968 692.8488 694.3437 695.1270 695.4412 695.8548 696.5375 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.903005 0.462380 0.467094 0.460969 0.470486 0.452727 -0.938966 0.446033 -0.894691 0.471082 0.450015 0.476086 -0.898145 0.468555 -0.910632 0.467989 -0.943000 0.447952 -0.949275 0.447486 0.443849 -0.942042 0.457315 0.452559 -0.901981 0.470092 0.469067 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9030 0.5376 0.5329 0.5390 0.5295 0.5473 8.9390 0.5540 8.8947 0.5289 0.5500 0.5239 8.8981 0.5314 8.9106 0.5320 8.9430 0.5520 8.9493 0.5525 0.5562 8.9420 0.5427 0.5474 8.9020 0.5299 0.5309 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9030 0.4624 0.4671 0.4610 0.4705 0.4527 -0.9390 0.4460 -0.8947 0.4711 0.4500 0.4761 -0.8981 0.4686 -0.9106 0.4680 -0.9430 0.4480 -0.9493 0.4475 0.4438 -0.9420 0.4573 0.4526 -0.9020 0.4701 0.4691 1.6727 0.8125 0.7675 0.7721 0.8046 0.8181 1.6031 0.8303 1.6960 0.7630 0.8164 0.7958 1.6882 0.7650 1.6383 0.8034 1.5949 0.8203 1.5853 0.8217 0.8321 1.6053 0.8143 0.8170 1.6815 0.7644 0.8067 1.6727 0.8125 0.7675 0.7721 0.8046 0.8181 1.6031 0.8303 1.6960 0.7630 0.8164 0.7958 1.6882 0.7650 1.6383 0.8034 1.5949 0.8203 1.5853 0.8217 0.8321 1.6053 0.8143 0.8170 1.6815 0.7644 0.8067 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6354 0.7647 0.1148 0.1217 0.1735 0.7727 0.6294 0.1735 0.1248 0.6931 0.6732 0.7097 0.1586 0.7616 0.6362 0.1409 0.1191 0.1063 0.1534 0.7633 0.1316 0.6626 0.7051 0.1534 0.7019 0.6793 0.6826 0.6952 0.1825 0.7620 0.6216 0 1 0 2 0 17 0 23 1 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 8 15 8 19 10 24 11 24 12 13 12 22 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010773918 -686.525373859796 -1.27263 -0.40912 -1.68175 -0.04429 0.01536 -0.02893 2.74041 0.37259 3.11301 3.53835 8.99377 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 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4977,-1.2645,-.0411;2.568,-.2804,-.0088;3.3989,-1.5986,-.0075;-3.7186,-.0452,.8429;-2.2343,-1.2337,-.168;-.2586,-1.5447,-1.4839;2.3866,1.4362,.0562;1.7798,1.5215,-.7112;-1.4545,1.9586,.059;-1.6766,2.8839,.198;1.785,1.4683,.8195;-.8698,1.7074,.8124;-1.5167,-1.9122,-.2154;-1.9593,-2.7631,-.2893;-3.3631,.0301,-.0482;-2.7479,.7939,-.0032;.499,-1.3192,-2.0568;1.2672,-1.4061,-1.4661;.4833,1.462,-1.9553;-.2414,1.6726,-1.3394;.4504,.4864,-2.0457;.3665,-1.5182,1.7775;-.3465,-1.7076,1.1347;1.1784,-1.5471,1.2384;.2732,1.1511,1.9564;.1714,1.4275,2.8723;.2687,.1598,1.962; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 614.7502026458 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.196e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4977,-1.2645,-.0411;2.568,-.2804,-.0088;3.3989,-1.5986,-.0075;-3.7186,-.0452,.8429;-2.2343,-1.2337,-.168;-.2586,-1.5447,-1.4839;2.3866,1.4362,.0562;1.7798,1.5215,-.7112;-1.4545,1.9586,.059;-1.6766,2.8839,.198;1.785,1.4683,.8195;-.8698,1.7074,.8124;-1.5167,-1.9122,-.2154;-1.9593,-2.7631,-.2893;-3.3631,.0301,-.0482;-2.7479,.7939,-.0032;.499,-1.3192,-2.0568;1.2672,-1.4061,-1.4661;.4833,1.462,-1.9553;-.2414,1.6726,-1.3394;.4504,.4864,-2.0457;.3665,-1.5182,1.7775;-.3465,-1.7076,1.1347;1.1784,-1.5471,1.2384;.2732,1.1511,1.9564;.1714,1.4275,2.8723;.2687,.1598,1.962; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1945 GEPOL Volume 1040.2421 GEPOL Surface-area 811.0428 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59817552 614.75020265 -1301.34837816 -2171.79861265 870.45023449 -0.07376906 -1368.86243196 682.26425645 2.00635226 45.000086814586 45.000086814586 90.000173629171 -45.099427285738 -4.025178459151 -49.124605744889 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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48.4291 48.4934 48.5353 48.5800 48.6193 48.6531 48.6776 48.7290 48.8282 48.8456 48.9817 49.0022 49.1232 49.2726 49.3328 49.5914 49.8993 50.6728 50.9752 51.5850 52.9280 53.2649 53.5551 54.2545 54.4739 54.5980 54.7883 54.9488 56.0052 67.9716 68.6143 69.2438 69.2603 69.5474 69.9036 70.2846 70.4264 70.9429 73.8757 74.1813 74.3114 74.4511 74.7401 75.0192 75.0694 75.6082 75.9877 686.6135 688.5270 691.8962 692.8483 694.3436 695.1282 695.4414 695.8544 696.5370 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.903041 0.462390 0.467107 0.460933 0.470484 0.452716 -0.938951 0.446043 -0.894660 0.471084 0.450008 0.476074 -0.898145 0.468564 -0.910644 0.467995 -0.942988 0.447950 -0.949250 0.447464 0.443863 -0.942040 0.457313 0.452568 -0.902019 0.470100 0.469083 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9030 0.5376 0.5329 0.5391 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