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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2157,-1.1321,-.2515;-1.8876,-1.6477,-.7555;-.7194,-.6056,-.9146;.9927,1.2036,1.47;.1136,.2869,-2.9267;.0161,-1.8973,.7273;2.8265,.0842,-1.3375;2.6962,.1069,-.3685;.2381,1.8901,1.4945;-.6457,1.3624,1.6297;3.0846,-.8233,-1.5251;.1798,2.315,.5524;.2553,.4131,-1.9829;1.2206,.2475,-1.8226;2.0783,.1152,1.3333;2.7203,.1254,2.0526;.7612,-2.1647,1.3103;.3655,-2.2584,2.1846;-1.8804,.545,1.704;-1.7376,-.1004,.9634;-2.6156,1.1007,1.4191;-3.0532,-2.5316,-1.6625;-3.9106,-2.2232,-1.3436;-2.9894,-3.432,-1.3323;.0474,2.8287,-.8439;.86,3.3009,-1.0593;.0892,1.9954,-1.3731;1.6187,-.7714,1.3761; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 616.0298512628 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 2.529e-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 0.027 sec Total time needed 0.075 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2157,-1.1321,-.2515;-1.8876,-1.6477,-.7555;-.7194,-.6056,-.9146;.9927,1.2036,1.47;.1136,.2869,-2.9267;.0161,-1.8973,.7273;2.8265,.0842,-1.3375;2.6962,.1069,-.3685;.2381,1.8901,1.4945;-.6457,1.3624,1.6297;3.0846,-.8233,-1.5251;.1798,2.315,.5524;.2553,.4131,-1.9829;1.2206,.2475,-1.8226;2.0783,.1152,1.3333;2.7203,.1254,2.0526;.7612,-2.1647,1.3103;.3655,-2.2584,2.1846;-1.8804,.545,1.704;-1.7376,-.1004,.9634;-2.6156,1.1007,1.4191;-3.0532,-2.5316,-1.6625;-3.9106,-2.2232,-1.3436;-2.9894,-3.432,-1.3323;.0474,2.8287,-.8439;.86,3.3009,-1.0593;.0892,1.9954,-1.3731;1.6187,-.7714,1.3761; 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 2009 GEPOL Volume 1050.0554 GEPOL Surface-area 844.3032 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04608131 616.02985126 -1303.07593258 -2160.16573971 857.08980714 -0.13990644 -1369.66642481 682.62034349 2.00648345 44.999819561952 44.999819561952 89.999639123905 -45.136213229390 -4.029528428092 -49.165741657482 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4990 -530.7757 -530.6263 -530.6107 -530.5797 -530.5578 -530.3126 -530.3053 -530.2258 -31.9911 -30.7999 -30.7430 -30.7006 -30.5224 -30.3433 -30.1414 -29.9887 -29.7663 -17.2106 -17.0880 -16.6172 -16.4670 -16.4145 -16.2360 -16.2105 -16.1676 -16.0018 -15.9534 -13.7156 -13.5095 -13.1852 -12.7178 -12.6286 -12.5456 -12.3147 -12.1253 -11.6310 -10.6969 -10.5101 -10.4727 -10.4010 -10.3673 -10.2276 -10.1905 -10.1254 2.7273 3.7636 4.1081 4.3189 4.7725 4.9920 5.1967 6.1854 6.4181 6.9179 7.8594 8.0558 8.7162 9.1370 9.2475 9.4747 9.7913 10.0804 10.1989 20.9859 21.1668 21.6247 22.5486 22.8882 23.1970 23.5177 23.5487 23.8638 24.4477 24.6765 25.0538 25.3006 25.5454 25.9937 26.2576 26.5637 26.9405 27.1411 27.4303 27.6364 28.2957 28.3182 28.7119 28.9256 30.2872 30.6883 31.2365 31.3088 31.4517 31.7292 31.8781 32.3241 32.3497 32.4777 32.7511 32.9507 33.7070 33.7977 34.5480 35.3454 36.2080 36.4172 37.9688 38.8086 40.3866 46.5577 46.6735 47.1224 47.4205 47.5320 47.8135 47.8532 47.9629 48.0018 48.0261 48.0558 48.1544 48.2736 48.3046 48.3328 48.3495 48.5000 48.5615 48.6274 48.6798 48.7656 48.9359 49.0205 49.3306 49.5755 50.1088 50.3499 52.0006 52.4006 52.6695 53.4309 53.4843 53.6447 54.1231 54.8501 65.0041 67.9009 68.3362 68.4452 68.9768 69.5145 69.8340 72.0871 72.4371 72.6391 73.3718 73.9725 74.2228 74.8774 75.1602 75.8213 76.0467 78.1891 78.7852 687.3001 688.6703 689.2630 691.2659 694.0354 695.5106 695.7405 696.7637 698.1884 1.0000000 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 27 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 H -0.936869 0.472234 0.473103 0.509212 0.475961 0.471164 -0.902729 0.469976 -0.902916 0.504001 0.464970 0.502933 -0.893493 0.476344 -0.895264 0.483061 -0.907272 0.465196 -0.904551 0.480298 0.474575 -0.865902 0.474009 0.474052 -0.899834 0.474964 0.478926 0.483850 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 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 H 8.9369 0.5278 0.5269 0.4908 0.5240 0.5288 8.9027 0.5300 8.9029 0.4960 0.5350 0.4971 8.8935 0.5237 8.8953 0.5169 8.9073 0.5348 8.9046 0.5197 0.5254 8.8659 0.5260 0.5259 8.8998 0.5250 0.5211 0.5162 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 1.0000 -0.9369 0.4722 0.4731 0.5092 0.4760 0.4712 -0.9027 0.4700 -0.9029 0.5040 0.4650 0.5029 -0.8935 0.4763 -0.8953 0.4831 -0.9073 0.4652 -0.9046 0.4803 0.4746 -0.8659 0.4740 0.4741 -0.8998 0.4750 0.4789 0.4838 1.6596 0.8038 0.7967 0.7675 0.7588 0.8007 1.6506 0.7977 1.6833 0.7721 0.7686 0.7742 1.7060 0.7973 1.7147 0.7524 1.6484 0.7682 1.6664 0.7934 0.7603 1.6915 0.7597 0.7594 1.6727 0.7597 0.7942 0.7908 1.6596 0.8038 0.7967 0.7675 0.7588 0.8007 1.6506 0.7977 1.6833 0.7721 0.7686 0.7742 1.7060 0.7973 1.7147 0.7524 1.6484 0.7682 1.6664 0.7934 0.7603 1.6915 0.7597 0.7594 1.6727 0.7597 0.7942 0.7908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6438 0.6559 0.1423 0.1616 0.1579 0.1369 0.5590 0.2058 0.7567 0.6577 0.6771 0.7695 0.1753 0.1206 0.5286 0.5334 0.2443 0.2404 0.6186 0.1539 0.7498 0.5950 0.7688 0.1910 0.6275 0.7596 0.7609 0.7607 0.7595 0.6383 0 1 0 2 0 5 0 19 1 21 2 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.010664371 -686.977683797491 -0.55436 -0.05550 -0.60985 -1.50213 0.58932 -0.91281 -0.45291 0.39064 -0.06227 1.09955 2.79484 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2138,-1.1322,-.254;-1.8849,-1.6499,-.756;-.7201,-.6045,-.9178;.9916,1.2036,1.4744;.1165,.2945,-2.9272;.0152,-1.8964,.7275;2.8269,.0815,-1.3383;2.6965,.1053,-.3697;.2389,1.8924,1.4954;-.6467,1.3664,1.6267;3.0814,-.8276,-1.5251;.1859,2.3163,.5528;.2572,.4158,-1.9824;1.2208,.2459,-1.8211;2.0775,.1167,1.3335;2.7192,.1271,2.0529;.76,-2.1628,1.3116;.3626,-2.2607,2.1832;-1.8776,.544,1.7003;-1.7354,-.1038,.962;-2.614,1.0972,1.4154;-3.0567,-2.5342,-1.6569;-3.9131,-2.2289,-1.3396;-2.9952,-3.4392,-1.3346;.0483,2.8322,-.8416;.8595,3.3058,-1.0586;.0897,1.9987,-1.3709;1.6187,-.77,1.3758; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 616.0346520663 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 2.526e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.066 sec Total time needed 0.206 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2138,-1.1322,-.254;-1.8849,-1.6499,-.756;-.7201,-.6045,-.9178;.9916,1.2036,1.4744;.1165,.2945,-2.9272;.0152,-1.8964,.7275;2.8269,.0815,-1.3383;2.6965,.1053,-.3697;.2389,1.8924,1.4954;-.6467,1.3664,1.6267;3.0814,-.8276,-1.5251;.1859,2.3163,.5528;.2572,.4158,-1.9824;1.2208,.2459,-1.8211;2.0775,.1167,1.3335;2.7192,.1271,2.0529;.76,-2.1628,1.3116;.3626,-2.2607,2.1832;-1.8776,.544,1.7003;-1.7354,-.1038,.962;-2.614,1.0972,1.4154;-3.0567,-2.5342,-1.6569;-3.9131,-2.2289,-1.3396;-2.9952,-3.4392,-1.3346;.0483,2.8322,-.8416;.8595,3.3058,-1.0586;.0897,1.9987,-1.3709;1.6187,-.77,1.3758; 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 2009 GEPOL Volume 1049.7894 GEPOL Surface-area 844.1882 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04609870 616.03465207 -1303.08075077 -2160.18461409 857.10386332 -0.13969959 -1369.67581649 682.62971779 2.00646966 44.999821410524 44.999821410524 89.999642821048 -45.137359127667 -4.029612178798 -49.166971306465 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 -531.4918 -530.7754 -530.6198 -530.6152 -530.5774 -530.5528 -530.3164 -530.3076 -530.2314 -31.9888 -30.8019 -30.7442 -30.7032 -30.5258 -30.3472 -30.1444 -29.9917 -29.7730 -17.2069 -17.0856 -16.6209 -16.4678 -16.4200 -16.2416 -16.2111 -16.1730 -16.0031 -15.9607 -13.7185 -13.5123 -13.1859 -12.7183 -12.6280 -12.5448 -12.3141 -12.1243 -11.6277 -10.6981 -10.5119 -10.4746 -10.4024 -10.3666 -10.2298 -10.1913 -10.1286 2.7296 3.7664 4.1111 4.3212 4.7733 4.9954 5.1963 6.1912 6.4212 6.9201 7.8582 8.0539 8.7192 9.1405 9.2526 9.4756 9.7968 10.0840 10.2053 20.9804 21.1682 21.6193 22.5575 22.8886 23.1976 23.5138 23.5496 23.8595 24.4435 24.6815 25.0536 25.3002 25.5452 25.9996 26.2608 26.5657 26.9374 27.1456 27.4378 27.6476 28.2857 28.3181 28.7062 28.9224 30.2771 30.6943 31.2326 31.3092 31.4445 31.7271 31.8895 32.3235 32.3558 32.4843 32.7503 32.9490 33.7132 33.7963 34.5454 35.3419 36.2129 36.4130 37.9661 38.8090 40.3919 46.5611 46.6767 47.1243 47.4239 47.5267 47.8133 47.8519 47.9620 47.9979 48.0265 48.0548 48.1544 48.2704 48.3014 48.3338 48.3453 48.5030 48.5572 48.6304 48.6778 48.7649 48.9261 49.0240 49.3430 49.5720 50.1090 50.3493 52.0032 52.4064 52.6668 53.4296 53.4848 53.6495 54.1272 54.8477 65.0244 67.8891 68.3611 68.4529 68.9950 69.5175 69.8395 72.0821 72.4537 72.6377 73.3692 73.9852 74.2059 74.9049 75.1957 75.8270 76.0580 78.1881 78.8056 687.3046 688.6718 689.2609 691.2639 694.0382 695.5120 695.7362 696.7569 698.1992 1.0000000 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 27 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 H -0.936874 0.472393 0.473230 0.509133 0.475963 0.471280 -0.902668 0.469932 -0.902914 0.504006 0.465057 0.502846 -0.893443 0.476278 -0.895258 0.483046 -0.907438 0.465105 -0.904650 0.480437 0.474566 -0.866023 0.473788 0.474136 -0.899804 0.475014 0.478936 0.483925 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 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 H 8.9369 0.5276 0.5268 0.4909 0.5240 0.5287 8.9027 0.5301 8.9029 0.4960 0.5349 0.4972 8.8934 0.5237 8.8953 0.5170 8.9074 0.5349 8.9046 0.5196 0.5254 8.8660 0.5262 0.5259 8.8998 0.5250 0.5211 0.5161 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 1.0000 -0.9369 0.4724 0.4732 0.5091 0.4760 0.4713 -0.9027 0.4699 -0.9029 0.5040 0.4651 0.5028 -0.8934 0.4763 -0.8953 0.4830 -0.9074 0.4651 -0.9046 0.4804 0.4746 -0.8660 0.4738 0.4741 -0.8998 0.4750 0.4789 0.4839 1.6596 0.8037 0.7967 0.7675 0.7588 0.8005 1.6507 0.7977 1.6832 0.7720 0.7685 0.7742 1.7060 0.7974 1.7148 0.7524 1.6482 0.7683 1.6663 0.7933 0.7602 1.6912 0.7598 0.7594 1.6727 0.7597 0.7942 0.7907 1.6596 0.8037 0.7967 0.7675 0.7588 0.8005 1.6507 0.7977 1.6832 0.7720 0.7685 0.7742 1.7060 0.7974 1.7148 0.7524 1.6482 0.7683 1.6663 0.7933 0.7602 1.6912 0.7598 0.7594 1.6727 0.7597 0.7942 0.7907 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6441 0.6558 0.1423 0.1616 0.1575 0.1369 0.5590 0.2060 0.7568 0.6576 0.6773 0.7695 0.1753 0.1204 0.5286 0.5334 0.2443 0.2405 0.6187 0.1537 0.7498 0.5951 0.7688 0.1907 0.6274 0.7596 0.7610 0.7608 0.7594 0.6385 0 1 0 2 0 5 0 19 1 21 2 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.010662273 -686.977725157462 -0.56241 -0.05489 -0.61730 -1.51637 0.59042 -0.92595 -0.46237 0.38936 -0.07301 1.11525 2.83474 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2103,-1.1349,-.2611;-1.8828,-1.6532,-.7586;-.7177,-.6078,-.9258;.9974,1.2134,1.4709;.1197,.3107,-2.9276;.0135,-1.8953,.7263;2.8278,.0731,-1.3393;2.6974,.0985,-.3712;.2393,1.8965,1.4984;-.6413,1.361,1.6285;3.0752,-.8387,-1.5253;.1801,2.3259,.5587;.2597,.4225,-1.9812;1.2225,.252,-1.8216;2.0752,.1187,1.3343;2.716,.1299,2.0544;.7573,-2.1611,1.3124;.3569,-2.2642,2.1807;-1.8728,.5406,1.6911;-1.7293,-.1046,.9513;-2.6083,1.0945,1.4073;-3.0644,-2.5455,-1.6477;-3.9185,-2.241,-1.3302;-3.0059,-3.4542,-1.3308;.052,2.8401,-.8372;.8623,3.3156,-1.0525;.095,2.0066,-1.3667;1.6127,-.7655,1.3804; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 615.9061810234 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 2.525e-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 0.019 sec Total time needed 0.025 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2103,-1.1349,-.2611;-1.8828,-1.6532,-.7586;-.7177,-.6078,-.9258;.9974,1.2134,1.4709;.1197,.3107,-2.9276;.0135,-1.8953,.7263;2.8278,.0731,-1.3393;2.6974,.0985,-.3712;.2393,1.8965,1.4984;-.6413,1.361,1.6285;3.0752,-.8387,-1.5253;.1801,2.3259,.5587;.2597,.4225,-1.9812;1.2225,.252,-1.8216;2.0752,.1187,1.3343;2.716,.1299,2.0544;.7573,-2.1611,1.3124;.3569,-2.2642,2.1807;-1.8728,.5406,1.6911;-1.7293,-.1046,.9513;-2.6083,1.0945,1.4073;-3.0644,-2.5455,-1.6477;-3.9185,-2.241,-1.3302;-3.0059,-3.4542,-1.3308;.052,2.8401,-.8372;.8623,3.3156,-1.0525;.095,2.0066,-1.3667;1.6127,-.7655,1.3804; 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 2012 GEPOL Volume 1049.4181 GEPOL Surface-area 843.7500 Calculating surface distance matrix [gargantilla.ccc.uam.es:01866] 4 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04607364 615.90618102 -1302.95225466 -2159.93529720 856.98304254 -0.13947042 -1369.68264725 682.63657362 2.00645951 44.999825702240 44.999825702240 89.999651404480 -45.138327205197 -4.029629174264 -49.167956379460 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 -531.4890 -530.7747 -530.6154 -530.6120 -530.5749 -530.5539 -530.3181 -530.3007 -530.2395 -31.9856 -30.8029 -30.7448 -30.7048 -30.5292 -30.3492 -30.1473 -29.9948 -29.7830 -17.2024 -17.0834 -16.6248 -16.4689 -16.4276 -16.2473 -16.2096 -16.1835 -16.0028 -15.9687 -13.7239 -13.5109 -13.1855 -12.7175 -12.6272 -12.5435 -12.3175 -12.1232 -11.6234 -10.6953 -10.5098 -10.4733 -10.4052 -10.3692 -10.2334 -10.1920 -10.1338 2.7311 3.7689 4.1144 4.3225 4.7716 5.0002 5.1954 6.1988 6.4232 6.9201 7.8543 8.0495 8.7278 9.1420 9.2497 9.4798 9.7932 10.0837 10.2128 20.9700 21.1623 21.6302 22.5560 22.8926 23.2016 23.5128 23.5541 23.8635 24.4413 24.6790 25.0589 25.2959 25.5459 26.0124 26.2647 26.5687 26.9319 27.1554 27.4501 27.6645 28.2656 28.2963 28.7178 28.9128 30.2680 30.6807 31.2268 31.2980 31.4432 31.7221 31.9061 32.3202 32.3756 32.4909 32.7521 32.9520 33.7085 33.7983 34.5419 35.3435 36.2148 36.4105 37.9456 38.7914 40.3811 46.5609 46.6759 47.1291 47.4259 47.5345 47.8207 47.8497 47.9586 47.9982 48.0248 48.0582 48.1507 48.2692 48.3017 48.3331 48.3438 48.4941 48.5532 48.6278 48.6648 48.7615 48.9147 49.0174 49.3371 49.5645 50.1238 50.3603 52.0132 52.4206 52.6728 53.4410 53.4790 53.6517 54.1313 54.8411 65.0436 67.8610 68.3923 68.4683 69.0159 69.5241 69.8463 72.0693 72.4735 72.6365 73.3670 73.9969 74.1971 74.9382 75.2137 75.8360 76.0334 78.2069 78.8264 687.3034 688.6759 689.2558 691.2521 694.0235 695.5139 695.7429 696.7456 698.1870 1.0000000 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 27 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 H -0.936507 0.472536 0.473522 0.509090 0.475961 0.471398 -0.902447 0.469801 -0.903026 0.504073 0.465100 0.502904 -0.893355 0.476306 -0.895277 0.483027 -0.907643 0.464998 -0.904914 0.480680 0.474564 -0.866266 0.473563 0.474023 -0.899885 0.475067 0.478850 0.483855 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 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 H 8.9365 0.5275 0.5265 0.4909 0.5240 0.5286 8.9024 0.5302 8.9030 0.4959 0.5349 0.4971 8.8934 0.5237 8.8953 0.5170 8.9076 0.5350 8.9049 0.5193 0.5254 8.8663 0.5264 0.5260 8.8999 0.5249 0.5211 0.5161 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 1.0000 -0.9365 0.4725 0.4735 0.5091 0.4760 0.4714 -0.9024 0.4698 -0.9030 0.5041 0.4651 0.5029 -0.8934 0.4763 -0.8953 0.4830 -0.9076 0.4650 -0.9049 0.4807 0.4746 -0.8663 0.4736 0.4740 -0.8999 0.4751 0.4789 0.4839 1.6601 0.8037 0.7964 0.7675 0.7588 0.8003 1.6508 0.7977 1.6834 0.7718 0.7685 0.7742 1.7061 0.7975 1.7145 0.7524 1.6479 0.7683 1.6658 0.7931 0.7603 1.6905 0.7599 0.7596 1.6725 0.7596 0.7943 0.7908 1.6601 0.8037 0.7964 0.7675 0.7588 0.8003 1.6508 0.7977 1.6834 0.7718 0.7685 0.7742 1.7061 0.7975 1.7145 0.7524 1.6479 0.7683 1.6658 0.7931 0.7603 1.6905 0.7599 0.7596 1.6725 0.7596 0.7943 0.7908 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6448 0.6556 0.1423 0.1619 0.1566 0.1370 0.5590 0.2059 0.7568 0.6574 0.6780 0.7695 0.1751 0.1198 0.5284 0.5337 0.2442 0.2401 0.6190 0.1536 0.7498 0.5955 0.7690 0.1905 0.6268 0.7596 0.7612 0.7610 0.7593 0.6386 0 1 0 2 0 5 0 19 1 21 2 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.010655820 -686.977749497755 -0.57039 -0.05418 -0.62457 -1.50746 0.59432 -0.91314 -0.46816 0.38934 -0.07881 1.10911 2.81914 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2085,-1.1366,-.2658;-1.882,-1.6554,-.7611;-.7173,-.6085,-.9309;.9949,1.2122,1.4755;.121,.3196,-2.928;.0133,-1.8947,.7244;2.8279,.068,-1.3397;2.6982,.0945,-.3716;.2395,1.8986,1.5001;-.6433,1.3653,1.6251;3.0729,-.8445,-1.5251;.1859,2.3281,.5601;.2601,.4284,-1.9811;1.2222,.2545,-1.8211;2.0741,.1201,1.3354;2.715,.1312,2.0554;.7558,-2.1604,1.3122;.3536,-2.2638,2.1799;-1.8701,.5392,1.6864;-1.7249,-.1062,.9469;-2.6071,1.0911,1.4025;-3.0686,-2.5535,-1.6435;-3.9223,-2.2479,-1.3242;-3.0099,-3.4614,-1.3254;.0542,2.8455,-.8342;.8635,3.3224,-1.0497;.0975,2.0126,-1.3644;1.6131,-.7649,1.38; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 615.7637645268 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 2.523e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2085,-1.1366,-.2658;-1.882,-1.6554,-.7611;-.7173,-.6085,-.9309;.9949,1.2122,1.4755;.121,.3196,-2.928;.0133,-1.8947,.7244;2.8279,.068,-1.3397;2.6982,.0945,-.3716;.2395,1.8986,1.5001;-.6433,1.3653,1.6251;3.0729,-.8445,-1.5251;.1859,2.3281,.5601;.2601,.4284,-1.9811;1.2222,.2545,-1.8211;2.0741,.1201,1.3354;2.715,.1312,2.0554;.7558,-2.1604,1.3122;.3536,-2.2638,2.1799;-1.8701,.5392,1.6864;-1.7249,-.1062,.9469;-2.6071,1.0911,1.4025;-3.0686,-2.5535,-1.6435;-3.9223,-2.2479,-1.3242;-3.0099,-3.4614,-1.3254;.0542,2.8455,-.8342;.8635,3.3224,-1.0497;.0975,2.0126,-1.3644;1.6131,-.7649,1.38; 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 2007 GEPOL Volume 1049.5722 GEPOL Surface-area 843.9581 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04601164 615.76376453 -1302.80977617 -2159.65255346 856.84277730 -0.13946747 -1369.67859774 682.63258610 2.00646530 44.999828253450 44.999828253450 89.999656506900 -45.138081970080 -4.029564933195 -49.167646903275 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4847 -530.7730 -530.6140 -530.6049 -530.5696 -530.5527 -530.3227 -530.2941 -530.2440 -31.9841 -30.8007 -30.7435 -30.7016 -30.5256 -30.3484 -30.1456 -29.9956 -29.7840 -17.1997 -17.0793 -16.6250 -16.4681 -16.4271 -16.2490 -16.2056 -16.1834 -16.0019 -15.9687 -13.7243 -13.5059 -13.1843 -12.7142 -12.6248 -12.5417 -12.3164 -12.1226 -11.6209 -10.6957 -10.5100 -10.4724 -10.4041 -10.3685 -10.2352 -10.1898 -10.1354 2.7308 3.7685 4.1142 4.3225 4.7704 5.0002 5.1950 6.2003 6.4208 6.9210 7.8489 8.0479 8.7272 9.1394 9.2457 9.4775 9.7858 10.0853 10.2148 20.9715 21.1623 21.6328 22.5631 22.8976 23.2054 23.5118 23.5544 23.8601 24.4379 24.6835 25.0626 25.2966 25.5482 26.0155 26.2630 26.5715 26.9308 27.1593 27.4606 27.6731 28.2568 28.2975 28.7119 28.9083 30.2605 30.6772 31.2259 31.2862 31.4419 31.7230 31.9090 32.3179 32.3712 32.4944 32.7522 32.9450 33.7081 33.7958 34.5317 35.3366 36.2137 36.4097 37.9551 38.7969 40.3820 46.5628 46.6780 47.1304 47.4276 47.5307 47.8223 47.8514 47.9597 47.9973 48.0251 48.0587 48.1509 48.2689 48.3037 48.3379 48.3458 48.4966 48.5513 48.6271 48.6642 48.7621 48.9127 49.0174 49.3481 49.5580 50.1280 50.3685 52.0174 52.4264 52.6687 53.4368 53.4747 53.6585 54.1359 54.8359 65.0437 67.8483 68.3931 68.4722 69.0233 69.5273 69.8449 72.0431 72.4738 72.6348 73.3562 73.9991 74.1896 74.9279 75.2172 75.8213 75.9910 78.2137 78.8360 687.3017 688.6752 689.2516 691.2504 694.0226 695.5107 695.7348 696.7347 698.2000 1.0000000 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 27 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 H -0.936251 0.472523 0.473589 0.509040 0.475921 0.471375 -0.902368 0.469759 -0.903118 0.504050 0.465113 0.502873 -0.893285 0.476295 -0.895213 0.483007 -0.907691 0.465000 -0.904849 0.480677 0.474572 -0.866332 0.473601 0.473841 -0.899847 0.475082 0.478818 0.483819 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 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 H 8.9363 0.5275 0.5264 0.4910 0.5241 0.5286 8.9024 0.5302 8.9031 0.4960 0.5349 0.4971 8.8933 0.5237 8.8952 0.5170 8.9077 0.5350 8.9048 0.5193 0.5254 8.8663 0.5264 0.5262 8.8998 0.5249 0.5212 0.5162 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 1.0000 -0.9363 0.4725 0.4736 0.5090 0.4759 0.4714 -0.9024 0.4698 -0.9031 0.5040 0.4651 0.5029 -0.8933 0.4763 -0.8952 0.4830 -0.9077 0.4650 -0.9048 0.4807 0.4746 -0.8663 0.4736 0.4738 -0.8998 0.4751 0.4788 0.4838 1.6604 0.8037 0.7964 0.7675 0.7588 0.8003 1.6509 0.7977 1.6832 0.7718 0.7685 0.7742 1.7062 0.7975 1.7145 0.7525 1.6478 0.7683 1.6659 0.7931 0.7602 1.6902 0.7599 0.7597 1.6725 0.7596 0.7943 0.7909 1.6604 0.8037 0.7964 0.7675 0.7588 0.8003 1.6509 0.7977 1.6832 0.7718 0.7685 0.7742 1.7062 0.7975 1.7145 0.7525 1.6478 0.7683 1.6659 0.7931 0.7602 1.6902 0.7599 0.7597 1.6725 0.7596 0.7943 0.7909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6452 0.6555 0.1423 0.1620 0.1562 0.1369 0.5589 0.2060 0.7569 0.6574 0.6782 0.7695 0.1750 0.1196 0.5282 0.5337 0.2444 0.2401 0.6192 0.1535 0.7498 0.5956 0.7690 0.1904 0.6267 0.7596 0.7612 0.7611 0.7593 0.6387 0 1 0 2 0 5 0 19 1 21 2 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.010650584 -686.977720855240 -0.57218 -0.05406 -0.62623 -1.50550 0.59596 -0.90954 -0.46807 0.38998 -0.07809 1.10704 2.81386 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2069,-1.138,-.272;-1.8794,-1.6605,-.7648;-.7184,-.6075,-.9374;.9949,1.2137,1.4767;.1222,.3303,-2.9282;.013,-1.8941,.7216;2.8281,.0615,-1.3399;2.6984,.0888,-.3718;.2399,1.9005,1.5016;-.643,1.3659,1.6232;3.0706,-.8515,-1.5249;.1879,2.3318,.5624;.2605,.4368,-1.9813;1.2218,.2565,-1.8205;2.0739,.1217,1.3368;2.7142,.1323,2.0574;.7546,-2.1589,1.3108;.3506,-2.2645,2.1783;-1.8681,.5386,1.6802;-1.7224,-.1094,.9424;-2.6042,1.0908,1.3936;-3.0736,-2.5624,-1.6356;-3.929,-2.2587,-1.3149;-3.0136,-3.4706,-1.3215;.0573,2.8533,-.8307;.8678,3.3291,-1.0445;.1002,2.0208,-1.3611;1.6112,-.7625,1.382; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 615.5735232826 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 2.522e-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 0.026 sec Total time needed 0.032 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2069,-1.138,-.272;-1.8794,-1.6605,-.7648;-.7184,-.6075,-.9374;.9949,1.2137,1.4767;.1222,.3303,-2.9282;.013,-1.8941,.7216;2.8281,.0615,-1.3399;2.6984,.0888,-.3718;.2399,1.9005,1.5016;-.643,1.3659,1.6232;3.0706,-.8515,-1.5249;.1879,2.3318,.5624;.2605,.4368,-1.9813;1.2218,.2565,-1.8205;2.0739,.1217,1.3368;2.7142,.1323,2.0574;.7546,-2.1589,1.3108;.3506,-2.2645,2.1783;-1.8681,.5386,1.6802;-1.7224,-.1094,.9424;-2.6042,1.0908,1.3936;-3.0736,-2.5624,-1.6356;-3.929,-2.2587,-1.3149;-3.0136,-3.4706,-1.3215;.0573,2.8533,-.8307;.8678,3.3291,-1.0445;.1002,2.0208,-1.3611;1.6112,-.7625,1.382; 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 2007 GEPOL Volume 1049.7008 GEPOL Surface-area 844.1202 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04602152 615.57352328 -1302.61954480 -2159.28336314 856.66381833 -0.13938875 -1369.67362299 682.62760147 2.00647267 44.999832697071 44.999832697071 89.999665394142 -45.137356171666 -4.029454140935 -49.166810312601 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4818 -530.7757 -530.6178 -530.6062 -530.5765 -530.5538 -530.3218 -530.2943 -530.2455 -31.9823 -30.7978 -30.7427 -30.6980 -30.5221 -30.3473 -30.1440 -29.9960 -29.7823 -17.1972 -17.0750 -16.6242 -16.4671 -16.4263 -16.2515 -16.2020 -16.1814 -16.0004 -15.9703 -13.7254 -13.5015 -13.1852 -12.7148 -12.6217 -12.5416 -12.3164 -12.1200 -11.6175 -10.6962 -10.5102 -10.4734 -10.4047 -10.3680 -10.2351 -10.1897 -10.1364 2.7293 3.7660 4.1128 4.3202 4.7670 4.9983 5.1940 6.1976 6.4163 6.9202 7.8435 8.0452 8.7248 9.1334 9.2354 9.4741 9.7765 10.0835 10.2144 20.9693 21.1612 21.6382 22.5701 22.9039 23.2095 23.5099 23.5553 23.8587 24.4356 24.6823 25.0650 25.2971 25.5461 26.0105 26.2598 26.5733 26.9272 27.1597 27.4639 27.6768 28.2414 28.2909 28.7111 28.9076 30.2439 30.6659 31.2181 31.2776 31.4355 31.7202 31.9135 32.3116 32.3757 32.4887 32.7524 32.9325 33.7061 33.7919 34.5229 35.3421 36.2098 36.4040 37.9421 38.7933 40.3796 46.5635 46.6792 47.1331 47.4265 47.5297 47.8273 47.8513 47.9587 47.9979 48.0243 48.0612 48.1512 48.2678 48.3058 48.3420 48.3487 48.4958 48.5478 48.6288 48.6609 48.7621 48.9052 49.0159 49.3495 49.5540 50.1288 50.3780 52.0206 52.4311 52.6703 53.4363 53.4713 53.6613 54.1446 54.8272 65.0369 67.8432 68.3870 68.4636 69.0009 69.5264 69.8391 72.0078 72.4613 72.6360 73.3449 73.9856 74.1839 74.9080 75.2070 75.8141 75.9476 78.2144 78.8457 687.2925 688.6703 689.2421 691.2393 694.0135 695.4970 695.7296 696.7153 698.2055 1.0000000 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 27 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 H -0.936062 0.472548 0.473607 0.508956 0.475860 0.471380 -0.902266 0.469681 -0.903148 0.504023 0.465097 0.502771 -0.893186 0.476258 -0.895189 0.483010 -0.907776 0.465048 -0.904861 0.480721 0.474663 -0.866419 0.473752 0.473624 -0.899825 0.475138 0.478785 0.483810 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 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 H 8.9361 0.5275 0.5264 0.4910 0.5241 0.5286 8.9023 0.5303 8.9031 0.4960 0.5349 0.4972 8.8932 0.5237 8.8952 0.5170 8.9078 0.5350 8.9049 0.5193 0.5253 8.8664 0.5262 0.5264 8.8998 0.5249 0.5212 0.5162 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 1.0000 -0.9361 0.4725 0.4736 0.5090 0.4759 0.4714 -0.9023 0.4697 -0.9031 0.5040 0.4651 0.5028 -0.8932 0.4763 -0.8952 0.4830 -0.9078 0.4650 -0.9049 0.4807 0.4747 -0.8664 0.4738 0.4736 -0.8998 0.4751 0.4788 0.4838 1.6606 0.8037 0.7964 0.7676 0.7588 0.8003 1.6509 0.7978 1.6832 0.7717 0.7685 0.7743 1.7063 0.7975 1.7145 0.7525 1.6476 0.7683 1.6659 0.7931 0.7602 1.6900 0.7598 0.7599 1.6726 0.7596 0.7944 0.7909 1.6606 0.8037 0.7964 0.7676 0.7588 0.8003 1.6509 0.7978 1.6832 0.7717 0.7685 0.7743 1.7063 0.7975 1.7145 0.7525 1.6476 0.7683 1.6659 0.7931 0.7602 1.6900 0.7598 0.7599 1.6726 0.7596 0.7944 0.7909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6454 0.6556 0.1422 0.1621 0.1559 0.1369 0.5589 0.2062 0.7569 0.6574 0.6785 0.7695 0.1747 0.1194 0.5280 0.5339 0.2446 0.2401 0.6195 0.1534 0.7499 0.5958 0.7689 0.1903 0.6265 0.7595 0.7611 0.7613 0.7593 0.6389 0 1 0 2 0 5 0 19 1 21 2 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.010643787 -686.977765077747 -0.57552 -0.05457 -0.63009 -1.51485 0.59648 -0.91837 -0.46842 0.39083 -0.07759 1.11644 2.83777 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2059,-1.1404,-.2786;-1.8816,-1.6612,-.7689;-.7167,-.6111,-.9444;.9944,1.2139,1.4789;.1224,.3407,-2.9285;.0133,-1.8941,.7182;2.8276,.055,-1.3391;2.6983,.0845,-.3711;.2398,1.9013,1.5036;-.6437,1.3661,1.6208;3.0666,-.8588,-1.5232;.1906,2.3347,.5654;.2609,.4435,-1.9812;1.2228,.264,-1.8224;2.0734,.1222,1.3388;2.7135,.1318,2.0597;.7532,-2.1586,1.3095;.3477,-2.2619,2.177;-1.8664,.5367,1.6732;-1.7202,-.1058,.9306;-2.604,1.0896,1.3906;-3.0771,-2.5734,-1.6285;-3.9326,-2.2679,-1.3077;-3.0164,-3.4795,-1.3103;.0606,2.8596,-.8269;.8702,3.3377,-1.0399;.1053,2.0283,-1.3588;1.6125,-.7631,1.3811; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 615.4178961654 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 2.522e-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 0.023 sec Total time needed 0.029 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2059,-1.1404,-.2786;-1.8816,-1.6612,-.7689;-.7167,-.6111,-.9444;.9944,1.2139,1.4789;.1224,.3407,-2.9285;.0133,-1.8941,.7182;2.8276,.055,-1.3391;2.6983,.0845,-.3711;.2398,1.9013,1.5036;-.6437,1.3661,1.6208;3.0666,-.8588,-1.5232;.1906,2.3347,.5654;.2609,.4435,-1.9812;1.2228,.264,-1.8224;2.0734,.1222,1.3388;2.7135,.1318,2.0597;.7532,-2.1586,1.3095;.3477,-2.2619,2.177;-1.8664,.5367,1.6732;-1.7202,-.1058,.9306;-2.604,1.0896,1.3906;-3.0771,-2.5734,-1.6285;-3.9326,-2.2679,-1.3077;-3.0164,-3.4795,-1.3103;.0606,2.8596,-.8269;.8702,3.3377,-1.0399;.1053,2.0283,-1.3588;1.6125,-.7631,1.3811; 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 2005 GEPOL Volume 1049.9010 GEPOL Surface-area 844.2763 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04600025 615.41789617 -1302.46389641 -2158.98094212 856.51704571 -0.13935036 -1369.67088599 682.62488575 2.00647664 44.999834545964 44.999834545964 89.999669091928 -45.136993960189 -4.029380343012 -49.166374303201 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 -531.4831 -530.7739 -530.6141 -530.6071 -530.5744 -530.5528 -530.3230 -530.3001 -530.2487 -31.9819 -30.7961 -30.7410 -30.6971 -30.5212 -30.3467 -30.1434 -29.9964 -29.7833 -17.1962 -17.0733 -16.6235 -16.4658 -16.4254 -16.2497 -16.2035 -16.1834 -15.9990 -15.9728 -13.7265 -13.4957 -13.1834 -12.7128 -12.6215 -12.5399 -12.3168 -12.1195 -11.6165 -10.6958 -10.5092 -10.4719 -10.4073 -10.3683 -10.2377 -10.1898 -10.1382 2.7283 3.7646 4.1109 4.3186 4.7647 4.9972 5.1935 6.1967 6.4127 6.9189 7.8392 8.0420 8.7209 9.1282 9.2341 9.4707 9.7705 10.0862 10.2135 20.9716 21.1632 21.6472 22.5701 22.9085 23.2112 23.5121 23.5561 23.8586 24.4333 24.6793 25.0708 25.2934 25.5433 26.0145 26.2559 26.5739 26.9226 27.1639 27.4759 27.6796 28.2330 28.2903 28.7083 28.8973 30.2433 30.6545 31.2238 31.2668 31.4415 31.7160 31.9072 32.3077 32.3731 32.4945 32.7523 32.9294 33.7009 33.7871 34.5119 35.3222 36.2074 36.4028 37.9519 38.7956 40.3687 46.5631 46.6797 47.1339 47.4252 47.5300 47.8289 47.8509 47.9619 47.9989 48.0245 48.0630 48.1507 48.2684 48.3067 48.3438 48.3542 48.4946 48.5484 48.6230 48.6590 48.7590 48.8999 49.0082 49.3531 49.5494 50.1373 50.3895 52.0240 52.4329 52.6683 53.4345 53.4638 53.6629 54.1441 54.8218 65.0329 67.8288 68.3789 68.4625 69.0201 69.5337 69.8377 71.9899 72.4564 72.6326 73.3408 73.9844 74.1749 74.9000 75.1841 75.8006 75.9106 78.2176 78.8487 687.2875 688.6642 689.2367 691.2395 694.0048 695.4929 695.7163 696.7107 698.2066 1.0000000 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 27 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 H -0.935906 0.472619 0.473605 0.508901 0.475793 0.471401 -0.902176 0.469568 -0.903170 0.504034 0.465120 0.502689 -0.893089 0.476199 -0.895154 0.483004 -0.907838 0.465084 -0.904914 0.480799 0.474669 -0.866486 0.473759 0.473588 -0.899753 0.475144 0.478742 0.483767 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 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 H 8.9359 0.5274 0.5264 0.4911 0.5242 0.5286 8.9022 0.5304 8.9032 0.4960 0.5349 0.4973 8.8931 0.5238 8.8952 0.5170 8.9078 0.5349 8.9049 0.5192 0.5253 8.8665 0.5262 0.5264 8.8998 0.5249 0.5213 0.5162 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 1.0000 -0.9359 0.4726 0.4736 0.5089 0.4758 0.4714 -0.9022 0.4696 -0.9032 0.5040 0.4651 0.5027 -0.8931 0.4762 -0.8952 0.4830 -0.9078 0.4651 -0.9049 0.4808 0.4747 -0.8665 0.4738 0.4736 -0.8998 0.4751 0.4787 0.4838 1.6607 0.8036 0.7964 0.7676 0.7588 0.8003 1.6509 0.7978 1.6831 0.7716 0.7685 0.7744 1.7064 0.7975 1.7144 0.7525 1.6475 0.7683 1.6658 0.7930 0.7601 1.6898 0.7598 0.7599 1.6726 0.7596 0.7944 0.7909 1.6607 0.8036 0.7964 0.7676 0.7588 0.8003 1.6509 0.7978 1.6831 0.7716 0.7685 0.7744 1.7064 0.7975 1.7144 0.7525 1.6475 0.7683 1.6658 0.7930 0.7601 1.6898 0.7598 0.7599 1.6726 0.7596 0.7944 0.7909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6455 0.6556 0.1421 0.1624 0.1557 0.1369 0.5590 0.2062 0.7570 0.6575 0.6788 0.7695 0.1745 0.1192 0.5277 0.5341 0.2448 0.2400 0.6198 0.1532 0.7499 0.5959 0.7689 0.1902 0.6262 0.7595 0.7611 0.7613 0.7593 0.6391 0 1 0 2 0 5 0 19 1 21 2 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.010637399 -686.977773132508 -0.57672 -0.05508 -0.63180 -1.49656 0.59781 -0.89875 -0.47080 0.39214 -0.07866 1.10141 2.79957 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2059,-1.1404,-.2786;-1.8816,-1.6612,-.7689;-.7167,-.6111,-.9444;.9944,1.2139,1.4789;.1224,.3407,-2.9285;.0133,-1.8941,.7182;2.8276,.055,-1.3391;2.6983,.0845,-.3711;.2398,1.9013,1.5036;-.6437,1.3661,1.6208;3.0666,-.8588,-1.5232;.1906,2.3347,.5654;.2609,.4435,-1.9812;1.2228,.264,-1.8224;2.0734,.1222,1.3388;2.7135,.1318,2.0597;.7532,-2.1586,1.3095;.3477,-2.2619,2.177;-1.8664,.5367,1.6732;-1.7202,-.1058,.9306;-2.604,1.0896,1.3906;-3.0771,-2.5734,-1.6285;-3.9326,-2.2679,-1.3077;-3.0164,-3.4795,-1.3103;.0606,2.8596,-.8269;.8702,3.3377,-1.0399;.1053,2.0283,-1.3588;1.6125,-.7631,1.3811; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 615.4178961654 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 2.522e-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 0.041 sec Total time needed 0.047 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2059,-1.1404,-.2786;-1.8816,-1.6612,-.7689;-.7167,-.6111,-.9444;.9944,1.2139,1.4789;.1224,.3407,-2.9285;.0133,-1.8941,.7182;2.8276,.055,-1.3391;2.6983,.0845,-.3711;.2398,1.9013,1.5036;-.6437,1.3661,1.6208;3.0666,-.8588,-1.5232;.1906,2.3347,.5654;.2609,.4435,-1.9812;1.2228,.264,-1.8224;2.0734,.1222,1.3388;2.7135,.1318,2.0597;.7532,-2.1586,1.3095;.3477,-2.2619,2.177;-1.8664,.5367,1.6732;-1.7202,-.1058,.9306;-2.604,1.0896,1.3906;-3.0771,-2.5734,-1.6285;-3.9326,-2.2679,-1.3077;-3.0164,-3.4795,-1.3103;.0606,2.8596,-.8269;.8702,3.3377,-1.0399;.1053,2.0283,-1.3588;1.6125,-.7631,1.3811; 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 2005 GEPOL Volume 1049.9010 GEPOL Surface-area 844.2763 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04605072 615.41789617 -1302.46394689 -2158.98119359 856.51724670 -0.13933955 -1369.67156284 682.62551212 2.00647579 44.999834578074 44.999834578074 89.999669156149 -45.136943309326 -4.029377941181 -49.166321250507 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 -531.4832 -530.7767 -530.6177 -530.6055 -530.5817 -530.5582 -530.3174 -530.2972 -530.2488 -31.9821 -30.7963 -30.7420 -30.6977 -30.5220 -30.3462 -30.1443 -29.9959 -29.7838 -17.1964 -17.0736 -16.6241 -16.4666 -16.4267 -16.2503 -16.2033 -16.1838 -15.9978 -15.9727 -13.7273 -13.4962 -13.1836 -12.7136 -12.6206 -12.5405 -12.3176 -12.1191 -11.6167 -10.6965 -10.5103 -10.4734 -10.4074 -10.3698 -10.2370 -10.1890 -10.1384 2.7282 3.7647 4.1107 4.3185 4.7643 4.9971 5.1934 6.1969 6.4124 6.9185 7.8396 8.0415 8.7210 9.1278 9.2336 9.4705 9.7703 10.0857 10.2130 20.9714 21.1630 21.6469 22.5698 22.9085 23.2114 23.5119 23.5560 23.8584 24.4335 24.6794 25.0708 25.2932 25.5435 26.0140 26.2559 26.5743 26.9224 27.1636 27.4760 27.6796 28.2330 28.2901 28.7078 28.8969 30.2430 30.6539 31.2237 31.2669 31.4408 31.7153 31.9075 32.3067 32.3730 32.4941 32.7523 32.9282 33.7004 33.7868 34.5116 35.3220 36.2071 36.4024 37.9515 38.7952 40.3683 46.5631 46.6795 47.1339 47.4245 47.5302 47.8282 47.8506 47.9618 47.9977 48.0237 48.0625 48.1500 48.2676 48.3067 48.3440 48.3538 48.4953 48.5476 48.6225 48.6591 48.7599 48.9005 49.0085 49.3524 49.5493 50.1370 50.3899 52.0234 52.4326 52.6677 53.4344 53.4632 53.6626 54.1437 54.8211 65.0334 67.8299 68.3791 68.4620 69.0187 69.5327 69.8370 71.9892 72.4569 72.6321 73.3418 73.9843 74.1743 74.8993 75.1832 75.8005 75.9099 78.2173 78.8483 687.2877 688.6651 689.2348 691.2384 694.0048 695.4900 695.7154 696.7097 698.2055 1.0000000 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 27 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 H -0.935843 0.472701 0.473566 0.508884 0.475803 0.471436 -0.902126 0.469491 -0.903148 0.504051 0.465105 0.502677 -0.893042 0.476203 -0.895153 0.483005 -0.907822 0.465033 -0.904981 0.480769 0.474704 -0.866503 0.473681 0.473610 -0.899745 0.475165 0.478712 0.483767 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 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 H 8.9358 0.5273 0.5264 0.4911 0.5242 0.5286 8.9021 0.5305 8.9031 0.4959 0.5349 0.4973 8.8930 0.5238 8.8952 0.5170 8.9078 0.5350 8.9050 0.5192 0.5253 8.8665 0.5263 0.5264 8.8997 0.5248 0.5213 0.5162 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 1.0000 -0.9358 0.4727 0.4736 0.5089 0.4758 0.4714 -0.9021 0.4695 -0.9031 0.5041 0.4651 0.5027 -0.8930 0.4762 -0.8952 0.4830 -0.9078 0.4650 -0.9050 0.4808 0.4747 -0.8665 0.4737 0.4736 -0.8997 0.4752 0.4787 0.4838 1.6608 0.8035 0.7964 0.7676 0.7588 0.8002 1.6509 0.7979 1.6832 0.7716 0.7685 0.7744 1.7065 0.7975 1.7144 0.7525 1.6475 0.7684 1.6657 0.7930 0.7601 1.6897 0.7599 0.7599 1.6726 0.7596 0.7944 0.7909 1.6608 0.8035 0.7964 0.7676 0.7588 0.8002 1.6509 0.7979 1.6832 0.7716 0.7685 0.7744 1.7065 0.7975 1.7144 0.7525 1.6475 0.7684 1.6657 0.7930 0.7601 1.6897 0.7599 0.7599 1.6726 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