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:2.2761,-2.3725,-1.0458;2.1938,-2.6877,-1.9519;1.8946,-1.4684,-1.0617;-3.1403,1.8088,.557;-1.4775,-1.2561,.4438;.1808,-.0396,-1.1606;-.2542,2.8547,1.0883;.0309,2,1.4561;-1.6065,-.2455,-1.1141;-2.118,-.517,-1.8826;.3057,2.9647,.2937;-1.992,.6143,-.8116;-1.1953,-1.6657,1.282;-.6316,-2.4196,.9992;-2.5344,2.0678,-.1436;-1.7297,2.3915,.3284;1.1234,.1123,-.9346;1.0996,.1771,.0439;.6086,.2499,1.7925;-.0571,-.479,1.7113;1.2683,-.0548,2.4227;.3968,-3.7103,.3925;1.0882,-3.2432,-.1299;.8686,-4.0802,1.1455;1.2796,2.8722,-1.2645;.6213,3.0956,-1.9297;1.2863,1.8938,-1.2494; 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 596.2288212720 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 3.266e-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 0.013 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:2.2761,-2.3725,-1.0458;2.1938,-2.6877,-1.9519;1.8946,-1.4684,-1.0617;-3.1403,1.8088,.557;-1.4775,-1.2561,.4438;.1808,-.0396,-1.1606;-.2542,2.8547,1.0883;.0309,2,1.4561;-1.6065,-.2455,-1.1141;-2.118,-.517,-1.8826;.3057,2.9647,.2937;-1.992,.6143,-.8116;-1.1953,-1.6657,1.282;-.6316,-2.4196,.9992;-2.5344,2.0678,-.1436;-1.7297,2.3915,.3284;1.1234,.1123,-.9346;1.0996,.1771,.0439;.6086,.2499,1.7925;-.0571,-.479,1.7113;1.2683,-.0548,2.4227;.3968,-3.7103,.3925;1.0882,-3.2432,-.1299;.8686,-4.0802,1.1455;1.2796,2.8722,-1.2645;.6213,3.0956,-1.9297;1.2863,1.8938,-1.2494; 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 1949 GEPOL Volume 1046.5805 GEPOL Surface-area 834.8972 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59106727 596.22882127 -1282.81988854 -2134.42186966 851.60198112 -0.07260748 -1368.86358049 682.27251322 2.00632966 44.999995743926 44.999995743926 89.999991487851 -45.099925144201 -4.022804182611 -49.122729326811 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 -530.2463 -530.2316 -530.2290 -530.0693 -530.0680 -530.0549 -529.9758 -529.8761 -529.7812 -30.5780 -30.2790 -30.1738 -30.1430 -30.0496 -29.8898 -29.6250 -29.5378 -29.4378 -16.2007 -16.1116 -15.9378 -15.9041 -15.8471 -15.7899 -15.7006 -15.6169 -15.5781 -13.5028 -13.0438 -12.9539 -12.4288 -12.2694 -12.0585 -11.9452 -11.7814 -11.4008 -10.1943 -10.1731 -10.0505 -9.9957 -9.9664 -9.9114 -9.8985 -9.7930 -9.7296 2.8370 4.0644 4.4593 4.5840 4.9733 5.1313 6.4064 6.5399 6.7833 8.1543 8.3924 8.5228 9.0850 9.1983 9.3476 9.5049 9.7976 10.0062 21.7768 22.3874 22.6345 23.2103 23.6880 23.8764 24.1841 24.5671 24.9264 25.0762 25.3933 25.5309 25.9480 26.0994 26.3155 26.8341 27.2240 27.4694 27.5911 28.1238 28.2658 28.4653 28.8682 29.2121 30.1048 30.2790 30.4241 31.1991 31.5412 31.6036 31.9717 32.0700 32.8317 33.2562 33.4115 33.6740 33.8817 34.2361 34.8569 36.0347 36.4677 36.6192 38.2804 39.2141 39.9199 47.2670 47.3570 47.7113 48.0782 48.2057 48.2863 48.3201 48.4553 48.4875 48.5506 48.5833 48.6705 48.7016 48.7244 48.7880 48.8572 48.8866 48.9630 49.0109 49.0589 49.2147 49.3943 49.4216 49.4898 50.5350 50.7951 51.2959 51.7746 53.2329 53.2964 53.6167 53.8260 54.4133 54.7719 55.0886 55.3737 67.9216 68.5023 68.5995 69.0971 69.4872 69.5332 69.8541 70.2092 70.5551 73.7580 74.1490 74.4690 74.5290 75.0068 75.1904 75.2473 75.4488 75.8773 687.9908 688.7298 689.0894 692.2420 694.7163 694.7886 695.4168 695.9180 696.7090 -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 -0.914106 0.459622 0.464219 0.459501 0.451430 0.463904 -0.939194 0.454454 -0.901772 0.468137 0.447513 0.469953 -0.948338 0.452006 -0.916236 0.458811 -0.921555 0.461675 -0.903260 0.465138 0.467426 -0.918510 0.457652 0.457130 -0.911507 0.457431 0.458476 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 8.9141 0.5404 0.5358 0.5405 0.5486 0.5361 8.9392 0.5455 8.9018 0.5319 0.5525 0.5300 8.9483 0.5480 8.9162 0.5412 8.9216 0.5383 8.9033 0.5349 0.5326 8.9185 0.5423 0.5429 8.9115 0.5426 0.5415 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 -0.9141 0.4596 0.4642 0.4595 0.4514 0.4639 -0.9392 0.4545 -0.9018 0.4681 0.4475 0.4700 -0.9483 0.4520 -0.9162 0.4588 -0.9216 0.4617 -0.9033 0.4651 0.4674 -0.9185 0.4577 0.4571 -0.9115 0.4574 0.4585 1.6288 0.7731 0.8081 0.7731 0.8166 0.8075 1.6050 0.8140 1.6814 0.7662 0.8258 0.8045 1.5947 0.8242 1.6263 0.8183 1.6728 0.8086 1.6755 0.8113 0.7668 1.6186 0.8184 0.7749 1.6260 0.7754 0.8128 1.6288 0.7731 0.8081 0.7731 0.8166 0.8075 1.6050 0.8140 1.6814 0.7662 0.8258 0.8045 1.5947 0.8242 1.6263 0.8183 1.6728 0.8086 1.6755 0.8113 0.7668 1.6186 0.8184 0.7749 1.6260 0.7754 0.8128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7743 0.6638 0.1606 0.1430 0.7740 0.1190 0.6976 0.1337 0.6707 0.7022 0.6852 0.1721 0.1097 0.7637 0.6278 0.1420 0.1739 0.6694 0.1811 0.1550 0.6465 0.6678 0.1325 0.1371 0.6270 0.7643 0.6571 0.7766 0.7766 0.6786 0 1 0 2 0 22 2 16 3 14 4 8 4 12 5 8 5 16 6 7 6 10 6 15 7 18 8 9 8 11 10 24 11 14 12 13 12 19 13 21 14 15 16 17 16 26 17 18 18 19 18 20 21 22 21 23 24 25 24 26 -0.010328644 -686.521871391429 -0.41283 0.03489 -0.37794 -1.35282 -0.04672 -1.39955 -0.73349 -0.14765 -0.88114 1.69646 4.31205 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:2.2751,-2.373,-1.0462;2.1884,-2.688,-1.9511;1.8939,-1.4687,-1.0608;-3.1381,1.8079,.5577;-1.4749,-1.2553,.4399;.1819,-.0384,-1.1612;-.254,2.8549,1.0887;.0312,2.0003,1.4569;-1.6056,-.2432,-1.1175;-2.1178,-.5137,-1.8855;.3056,2.9634,.2939;-1.9931,.6146,-.8116;-1.1954,-1.6661,1.2785;-.6302,-2.4192,.9966;-2.5328,2.0687,-.1433;-1.7281,2.3917,.3287;1.124,.1124,-.9337;1.0982,.1764,.0446;.6083,.2489,1.793;-.0576,-.4801,1.7107;1.2691,-.0579,2.4211;.3989,-3.7135,.3955;1.0879,-3.246,-.1295;.8717,-4.0726,1.1522;1.2776,2.8721,-1.2647;.6166,3.0932,-1.9277;1.2854,1.8939,-1.2482; 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 596.2584611966 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 3.262e-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 0.010 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:2.2751,-2.373,-1.0462;2.1884,-2.688,-1.9511;1.8939,-1.4687,-1.0608;-3.1381,1.8079,.5577;-1.4749,-1.2553,.4399;.1819,-.0384,-1.1612;-.254,2.8549,1.0887;.0312,2.0003,1.4569;-1.6056,-.2432,-1.1175;-2.1178,-.5137,-1.8855;.3056,2.9634,.2939;-1.9931,.6146,-.8116;-1.1954,-1.6661,1.2785;-.6302,-2.4192,.9966;-2.5328,2.0687,-.1433;-1.7281,2.3917,.3287;1.124,.1124,-.9337;1.0982,.1764,.0446;.6083,.2489,1.793;-.0576,-.4801,1.7107;1.2691,-.0579,2.4211;.3989,-3.7135,.3955;1.0879,-3.246,-.1295;.8717,-4.0726,1.1522;1.2776,2.8721,-1.2647;.6166,3.0932,-1.9277;1.2854,1.8939,-1.2482; 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 1952 GEPOL Volume 1046.6053 GEPOL Surface-area 834.8598 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59108521 596.25846120 -1282.84954641 -2134.46036184 851.61081543 -0.07274270 -1368.86870010 682.27761489 2.00632216 44.999994679766 44.999994679766 89.999989359532 -45.100464384562 -4.022839751832 -49.123304136394 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 -530.2447 -530.2320 -530.2285 -530.0762 -530.0652 -530.0550 -529.9779 -529.8782 -529.7832 -30.5802 -30.2814 -30.1765 -30.1447 -30.0533 -29.8932 -29.6292 -29.5396 -29.4406 -16.1998 -16.1103 -15.9409 -15.9041 -15.8459 -15.7948 -15.7006 -15.6187 -15.5785 -13.5034 -13.0438 -12.9551 -12.4321 -12.2705 -12.0618 -11.9483 -11.7866 -11.4060 -10.1940 -10.1731 -10.0509 -9.9958 -9.9673 -9.9145 -9.8996 -9.7945 -9.7319 2.8360 4.0649 4.4618 4.5846 4.9746 5.1362 6.4084 6.5411 6.7852 8.1563 8.3925 8.5246 9.0872 9.2012 9.3498 9.5034 9.7974 10.0033 21.7739 22.3900 22.6280 23.2112 23.6856 23.8797 24.1847 24.5689 24.9260 25.0799 25.3923 25.5324 25.9480 26.1032 26.3207 26.8337 27.2254 27.4739 27.5950 28.1304 28.2683 28.4695 28.8704 29.2133 30.1039 30.2764 30.4280 31.2035 31.5390 31.6009 31.9645 32.0771 32.8281 33.2525 33.4145 33.6775 33.8891 34.2383 34.8669 36.0523 36.4786 36.6268 38.2860 39.2175 39.9378 47.2665 47.3601 47.7138 48.0755 48.2012 48.2845 48.3148 48.4559 48.4883 48.5496 48.5799 48.6693 48.7014 48.7212 48.7885 48.8552 48.8875 48.9618 49.0125 49.0569 49.2144 49.3972 49.4213 49.4898 50.5305 50.7922 51.2925 51.7576 53.2282 53.2973 53.6186 53.8209 54.4166 54.7754 55.0909 55.3809 67.9332 68.5063 68.6137 69.0966 69.4842 69.5431 69.8686 70.2102 70.5624 73.7625 74.1458 74.4770 74.5316 75.0083 75.1877 75.2417 75.4573 75.8824 687.9937 688.7304 689.0955 692.2485 694.7180 694.7822 695.4252 695.9277 696.7119 -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 -0.914218 0.459585 0.464216 0.459493 0.451440 0.463931 -0.939098 0.454448 -0.901839 0.468115 0.447543 0.469919 -0.948201 0.451934 -0.916235 0.458805 -0.921605 0.461634 -0.903214 0.465114 0.467413 -0.918390 0.457606 0.457142 -0.911468 0.457433 0.458500 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 8.9142 0.5404 0.5358 0.5405 0.5486 0.5361 8.9391 0.5456 8.9018 0.5319 0.5525 0.5301 8.9482 0.5481 8.9162 0.5412 8.9216 0.5384 8.9032 0.5349 0.5326 8.9184 0.5424 0.5429 8.9115 0.5426 0.5415 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 -0.9142 0.4596 0.4642 0.4595 0.4514 0.4639 -0.9391 0.4544 -0.9018 0.4681 0.4475 0.4699 -0.9482 0.4519 -0.9162 0.4588 -0.9216 0.4616 -0.9032 0.4651 0.4674 -0.9184 0.4576 0.4571 -0.9115 0.4574 0.4585 1.6287 0.7731 0.8081 0.7731 0.8166 0.8075 1.6052 0.8140 1.6812 0.7662 0.8258 0.8046 1.5948 0.8242 1.6263 0.8183 1.6727 0.8087 1.6756 0.8112 0.7668 1.6188 0.8184 0.7748 1.6261 0.7754 0.8127 1.6287 0.7731 0.8081 0.7731 0.8166 0.8075 1.6052 0.8140 1.6812 0.7662 0.8258 0.8046 1.5948 0.8242 1.6263 0.8183 1.6727 0.8087 1.6756 0.8112 0.7668 1.6188 0.8184 0.7748 1.6261 0.7754 0.8127 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7743 0.6638 0.1605 0.1430 0.7740 0.1190 0.6976 0.1336 0.6708 0.7023 0.6850 0.1722 0.1095 0.7637 0.6278 0.1422 0.1740 0.6695 0.1811 0.1550 0.6463 0.6677 0.1325 0.1374 0.6270 0.7643 0.6573 0.7766 0.7766 0.6786 0 1 0 2 0 22 2 16 3 14 4 8 4 12 5 8 5 16 6 7 6 10 6 15 7 18 8 9 8 11 10 24 11 14 12 13 12 19 13 21 14 15 16 17 16 26 17 18 18 19 18 20 21 22 21 23 24 25 24 26 -0.010332717 -686.521892226920 -0.41809 0.03451 -0.38358 -1.34917 -0.04548 -1.39465 -0.72736 -0.14655 -0.87391 1.68994 4.29549 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:2.2727,-2.3736,-1.0485;2.1748,-2.6905,-1.9507;1.8909,-1.4695,-1.061;-3.1327,1.8041,.5606;-1.4718,-1.2547,.4304;.1835,-.0377,-1.1611;-.2538,2.8548,1.0913;.0321,2.0001,1.4585;-1.6056,-.2383,-1.124;-2.1181,-.5049,-1.893;.3051,2.9624,.2961;-1.9868,.6231,-.8201;-1.1943,-1.6654,1.2697;-.6306,-2.42,.9897;-2.5302,2.0698,-.1414;-1.7253,2.393,.3303;1.1251,.1122,-.9325;1.0971,.176,.0457;.6091,.2455,1.7926;-.0575,-.4832,1.7084;1.2713,-.0654,2.4174;.4057,-3.718,.4038;1.0939,-3.2486,-.1196;.8755,-4.0613,1.1689;1.2702,2.8711,-1.2637;.6049,3.0889,-1.9233;1.281,1.893,-1.2473; 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 596.4025987152 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 3.255e-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 0.023 sec Total time needed 0.034 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:2.2727,-2.3736,-1.0485;2.1748,-2.6905,-1.9507;1.8909,-1.4695,-1.061;-3.1327,1.8041,.5606;-1.4718,-1.2547,.4304;.1835,-.0377,-1.1611;-.2538,2.8548,1.0913;.0321,2.0001,1.4585;-1.6056,-.2383,-1.124;-2.1181,-.5049,-1.893;.3051,2.9624,.2961;-1.9868,.6231,-.8201;-1.1943,-1.6654,1.2697;-.6306,-2.42,.9897;-2.5302,2.0698,-.1414;-1.7253,2.393,.3303;1.1251,.1122,-.9325;1.0971,.176,.0457;.6091,.2455,1.7926;-.0575,-.4832,1.7084;1.2713,-.0654,2.4174;.4057,-3.718,.4038;1.0939,-3.2486,-.1196;.8755,-4.0613,1.1689;1.2702,2.8711,-1.2637;.6049,3.0889,-1.9233;1.281,1.893,-1.2473; 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 1949 GEPOL Volume 1046.4487 GEPOL Surface-area 834.5549 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59112597 596.40259872 -1282.99372469 -2134.71989865 851.72617396 -0.07286103 -1368.87456697 682.28344099 2.00631363 44.999997362026 44.999997362026 89.999994724052 -45.101152538002 -4.022933882688 -49.124086420690 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 -530.2424 -530.2326 -530.2275 -530.0701 -530.0649 -530.0565 -529.9787 -529.8804 -529.7882 -30.5834 -30.2834 -30.1788 -30.1466 -30.0577 -29.8966 -29.6323 -29.5414 -29.4446 -16.1985 -16.1090 -15.9405 -15.9012 -15.8436 -15.7988 -15.6990 -15.6202 -15.5823 -13.5041 -13.0457 -12.9536 -12.4370 -12.2731 -12.0652 -11.9523 -11.7958 -11.4119 -10.1964 -10.1729 -10.0513 -9.9924 -9.9669 -9.9169 -9.9011 -9.7948 -9.7337 2.8346 4.0649 4.4677 4.5867 4.9753 5.1434 6.4118 6.5429 6.7895 8.1590 8.3957 8.5292 9.0932 9.2040 9.3552 9.5080 9.7999 10.0025 21.7668 22.3889 22.6197 23.2180 23.6826 23.8835 24.1868 24.5758 24.9233 25.0777 25.3879 25.5323 25.9403 26.1069 26.3250 26.8298 27.2321 27.4815 27.6088 28.1276 28.2744 28.4763 28.8678 29.2153 30.1011 30.2841 30.4364 31.2106 31.5464 31.6062 31.9504 32.0899 32.8292 33.2579 33.4276 33.6838 33.8956 34.2437 34.8768 36.0736 36.4990 36.6341 38.2846 39.2152 39.9433 47.2611 47.3622 47.7133 48.0747 48.1981 48.2804 48.3077 48.4573 48.4849 48.5475 48.5779 48.6680 48.7039 48.7215 48.7888 48.8546 48.8879 48.9625 49.0168 49.0560 49.2090 49.3936 49.4175 49.4849 50.5346 50.7927 51.2926 51.7384 53.2191 53.2972 53.6245 53.8214 54.4174 54.7823 55.0937 55.3929 67.9485 68.4963 68.6254 69.1189 69.4851 69.5567 69.8914 70.2286 70.5809 73.7766 74.1599 74.5060 74.5808 75.0010 75.1675 75.2380 75.4487 75.8848 687.9981 688.7377 689.1101 692.2597 694.7247 694.7839 695.4395 695.9372 696.7207 -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 -0.914298 0.459458 0.464156 0.459438 0.451562 0.463905 -0.938956 0.454376 -0.901967 0.468086 0.447725 0.469885 -0.948062 0.451874 -0.916381 0.458890 -0.921683 0.461644 -0.903283 0.465170 0.467362 -0.918189 0.457493 0.457164 -0.911379 0.457441 0.458566 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 8.9143 0.5405 0.5358 0.5406 0.5484 0.5361 8.9390 0.5456 8.9020 0.5319 0.5523 0.5301 8.9481 0.5481 8.9164 0.5411 8.9217 0.5384 8.9033 0.5348 0.5326 8.9182 0.5425 0.5428 8.9114 0.5426 0.5414 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 -0.9143 0.4595 0.4642 0.4594 0.4516 0.4639 -0.9390 0.4544 -0.9020 0.4681 0.4477 0.4699 -0.9481 0.4519 -0.9164 0.4589 -0.9217 0.4616 -0.9033 0.4652 0.4674 -0.9182 0.4575 0.4572 -0.9114 0.4574 0.4586 1.6284 0.7732 0.8082 0.7732 0.8166 0.8075 1.6056 0.8140 1.6810 0.7662 0.8256 0.8046 1.5950 0.8243 1.6261 0.8182 1.6727 0.8088 1.6755 0.8111 0.7668 1.6190 0.8185 0.7748 1.6265 0.7754 0.8127 1.6284 0.7732 0.8082 0.7732 0.8166 0.8075 1.6056 0.8140 1.6810 0.7662 0.8256 0.8046 1.5950 0.8243 1.6261 0.8182 1.6727 0.8088 1.6755 0.8111 0.7668 1.6190 0.8185 0.7748 1.6265 0.7754 0.8127 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7744 0.6638 0.1602 0.1432 0.7741 0.1190 0.6974 0.1334 0.6709 0.7028 0.6845 0.1726 0.1091 0.7637 0.6277 0.1426 0.1741 0.6697 0.1813 0.1549 0.6459 0.6673 0.1326 0.1379 0.6268 0.7644 0.6578 0.7766 0.7766 0.6784 0 1 0 2 0 22 2 16 3 14 4 8 4 12 5 8 5 16 6 7 6 10 6 15 7 18 8 9 8 11 10 24 11 14 12 13 12 19 13 21 14 15 16 17 16 26 17 18 18 19 18 20 21 22 21 23 24 25 24 26 -0.010342727 -686.521909192271 -0.42508 0.03335 -0.39173 -1.34117 -0.04355 -1.38472 -0.71960 -0.14474 -0.86433 1.67868 4.26686 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:2.2727,-2.3736,-1.0485;2.1748,-2.6905,-1.9507;1.8909,-1.4695,-1.061;-3.1327,1.8041,.5606;-1.4718,-1.2547,.4304;.1835,-.0377,-1.1611;-.2538,2.8548,1.0913;.0321,2.0001,1.4585;-1.6056,-.2383,-1.124;-2.1181,-.5049,-1.893;.3051,2.9624,.2961;-1.9868,.6231,-.8201;-1.1943,-1.6654,1.2697;-.6306,-2.42,.9897;-2.5302,2.0698,-.1414;-1.7253,2.393,.3303;1.1251,.1122,-.9325;1.0971,.176,.0457;.6091,.2455,1.7926;-.0575,-.4832,1.7084;1.2713,-.0654,2.4174;.4057,-3.718,.4038;1.0939,-3.2486,-.1196;.8755,-4.0613,1.1689;1.2702,2.8711,-1.2637;.6049,3.0889,-1.9233;1.281,1.893,-1.2473; 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 596.4025987152 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 3.255e-02 Time for diagonalization 0.012 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 0.021 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:2.2727,-2.3736,-1.0485;2.1748,-2.6905,-1.9507;1.8909,-1.4695,-1.061;-3.1327,1.8041,.5606;-1.4718,-1.2547,.4304;.1835,-.0377,-1.1611;-.2538,2.8548,1.0913;.0321,2.0001,1.4585;-1.6056,-.2383,-1.124;-2.1181,-.5049,-1.893;.3051,2.9624,.2961;-1.9868,.6231,-.8201;-1.1943,-1.6654,1.2697;-.6306,-2.42,.9897;-2.5302,2.0698,-.1414;-1.7253,2.393,.3303;1.1251,.1122,-.9325;1.0971,.176,.0457;.6091,.2455,1.7926;-.0575,-.4832,1.7084;1.2713,-.0654,2.4174;.4057,-3.718,.4038;1.0939,-3.2486,-.1196;.8755,-4.0613,1.1689;1.2702,2.8711,-1.2637;.6049,3.0889,-1.9233;1.281,1.893,-1.2473; 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 1949 GEPOL Volume 1046.4487 GEPOL Surface-area 834.5549 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59111144 596.40259872 -1282.99371016 -2134.71908853 851.72537837 -0.07285970 -1368.87359541 682.28248396 2.00631502 44.999997357763 44.999997357763 89.999994715526 -45.101124931349 -4.022933180329 -49.124058111678 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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48.4849 48.5480 48.5785 48.6688 48.7043 48.7224 48.7889 48.8552 48.8881 48.9633 49.0167 49.0566 49.2094 49.3940 49.4181 49.4853 50.5348 50.7931 51.2930 51.7388 53.2193 53.2974 53.6252 53.8216 54.4176 54.7827 55.0941 55.3933 67.9491 68.4964 68.6262 69.1198 69.4851 69.5570 69.8919 70.2287 70.5813 73.7770 74.1601 74.5066 74.5812 75.0017 75.1688 75.2380 75.4489 75.8853 687.9987 688.7389 689.1112 692.2602 694.7254 694.7851 695.4410 695.9381 696.7217 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 -0.914280 0.459443 0.464139 0.459420 0.451540 0.463899 -0.938944 0.454366 -0.901976 0.468081 0.447743 0.469899 -0.948030 0.451876 -0.916391 0.458905 -0.921674 0.461647 -0.903327 0.465183 0.467370 -0.918153 0.457488 0.457146 -0.911355 0.457423 0.458566 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 8.9143 0.5406 0.5359 0.5406 0.5485 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