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:-1.8523,-1.3688,.7372;-2.4106,-1.7025,-.0052;-2.3037,-1.6219,1.549;1.2309,1.0357,1.8582;-.1369,1.4244,-2.8609;-.2192,-1.8383,.6626;1.4168,-1.1298,-1.9513;1.1941,-1.4967,-1.0696;.7496,1.8999,1.5561;-.1652,1.624,1.1282;2.3415,-.8717,-1.8761;1.2799,2.2921,.7748;.1555,1.2262,-1.9653;.6002,.3414,-2.0087;1.931,-.2226,2.2371;1.7291,-.4355,3.1541;.7528,-1.9876,.5864;.8929,-2.9215,.7754;-1.3571,1.2733,.3539;-1.5877,.3354,.5421;-.9796,1.2577,-.5507;-3.3294,-2.2043,-1.3407;-4.2397,-1.9505,-1.1617;-3.3449,-3.1679,-1.3427;1.8931,2.7866,-.562;1.6332,3.7096,-.6616;1.3195,2.2942,-1.1927;1.5153,-.9366,1.6957; 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 608.8993957265 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 2.506e-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 0.027 sec Total time needed 0.033 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:-1.8523,-1.3688,.7372;-2.4106,-1.7025,-.0052;-2.3037,-1.6219,1.549;1.2309,1.0357,1.8582;-.1369,1.4244,-2.8609;-.2192,-1.8383,.6626;1.4168,-1.1298,-1.9513;1.1941,-1.4967,-1.0696;.7496,1.8999,1.5561;-.1652,1.624,1.1282;2.3415,-.8717,-1.8761;1.2799,2.2921,.7748;.1555,1.2262,-1.9653;.6002,.3414,-2.0087;1.931,-.2226,2.2371;1.7291,-.4355,3.1541;.7528,-1.9876,.5864;.8929,-2.9215,.7754;-1.3571,1.2733,.3539;-1.5877,.3354,.5421;-.9796,1.2577,-.5507;-3.3294,-2.2043,-1.3407;-4.2397,-1.9505,-1.1617;-3.3449,-3.1679,-1.3427;1.8931,2.7866,-.562;1.6332,3.7096,-.6616;1.3195,2.2942,-1.1927;1.5153,-.9366,1.6957; 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 1050.2658 GEPOL Surface-area 846.0823 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.04511679 608.89939573 -1295.94451252 -2146.60970812 850.66519560 -0.14134275 -1369.67309958 682.62798279 2.00647078 45.000017409309 45.000017409309 90.000034818618 -45.137378208661 -4.028582243717 -49.165960452378 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 -531.3903 -530.6672 -530.6238 -530.6070 -530.5717 -530.5415 -530.4183 -530.3337 -530.2491 -31.8798 -30.8932 -30.6973 -30.6270 -30.4677 -30.3277 -30.2218 -30.0096 -29.8430 -17.1823 -16.8617 -16.4973 -16.4303 -16.4252 -16.3641 -16.2642 -16.1216 -16.0895 -15.9857 -13.7020 -13.4755 -13.1493 -12.9040 -12.6716 -12.3722 -12.2012 -12.1053 -11.6658 -10.6311 -10.4904 -10.4572 -10.3959 -10.3723 -10.3082 -10.2550 -10.1356 2.8037 3.6098 4.0222 4.4949 4.7411 5.0364 5.3316 6.0691 6.1845 7.3562 7.6761 7.9942 8.4419 8.7447 9.3526 9.4571 9.7645 10.0276 10.3456 20.7358 21.4685 21.8766 22.5965 22.8691 23.2270 23.5300 23.6496 23.7261 24.0936 24.5035 25.1368 25.5273 25.8098 26.0152 26.2474 26.6406 26.7998 27.1864 27.2877 27.5958 28.0408 28.1918 28.6445 29.5610 30.1078 30.3474 30.9234 31.1615 31.5083 31.8270 31.8776 32.0940 32.2568 32.5454 32.8101 33.1392 33.7130 33.8061 34.3893 34.6880 35.2293 37.5022 38.0303 38.6063 39.7703 46.4542 46.6858 46.8077 47.2575 47.7886 47.8280 47.9552 47.9936 48.0592 48.0855 48.1040 48.1457 48.1783 48.2696 48.3190 48.3719 48.3877 48.4109 48.6101 48.6658 48.8263 48.8770 48.9129 49.5686 49.6283 50.3972 50.9863 51.2976 52.5580 52.9620 53.0480 53.4374 53.8520 54.1044 55.0590 65.0292 67.7593 68.1745 68.8143 69.0615 69.5821 69.8266 70.2271 72.4190 72.5511 73.5816 73.6560 74.5289 74.7630 75.0983 75.6111 75.7069 78.1819 78.6117 686.7535 687.3896 691.0889 691.6430 693.5144 695.2533 695.6542 695.9256 698.3252 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 -0.892169 0.482127 0.477493 0.505714 0.472236 0.485555 -0.907671 0.468304 -0.906267 0.500147 0.463236 0.498152 -0.898927 0.474612 -0.903129 0.475377 -0.891459 0.476354 -0.935545 0.475407 0.467451 -0.865643 0.475520 0.475656 -0.899222 0.473037 0.473185 0.480468 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 8.8922 0.5179 0.5225 0.4943 0.5278 0.5144 8.9077 0.5317 8.9063 0.4999 0.5368 0.5018 8.8989 0.5254 8.9031 0.5246 8.8915 0.5236 8.9355 0.5246 0.5325 8.8656 0.5245 0.5243 8.8992 0.5270 0.5268 0.5195 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 -0.8922 0.4821 0.4775 0.5057 0.4722 0.4856 -0.9077 0.4683 -0.9063 0.5001 0.4632 0.4982 -0.8989 0.4746 -0.9031 0.4754 -0.8915 0.4764 -0.9355 0.4754 0.4675 -0.8656 0.4755 0.4757 -0.8992 0.4730 0.4732 0.4805 1.7107 0.7912 0.7571 0.7710 0.7623 0.7840 1.6427 0.8023 1.6762 0.7755 0.7696 0.7800 1.6928 0.7994 1.6664 0.7594 1.7117 0.7583 1.6345 0.7980 0.8029 1.6932 0.7582 0.7582 1.6687 0.7612 0.7990 0.7922 1.7107 0.7912 0.7571 0.7710 0.7623 0.7840 1.6427 0.8023 1.6762 0.7755 0.7696 0.7800 1.6928 0.7994 1.6664 0.7594 1.7117 0.7583 1.6345 0.7980 0.8029 1.6932 0.7582 0.7582 1.6687 0.7612 0.7990 0.7922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6268 0.7550 0.1478 0.1419 0.1620 0.5335 0.2367 0.7603 0.6313 0.6694 0.7707 0.1735 0.1330 0.5189 0.5599 0.2561 0.2216 0.6239 0.1275 0.1426 0.7588 0.6382 0.7565 0.1516 0.6544 0.6733 0.7594 0.7594 0.7618 0.6536 0 1 0 2 0 5 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 8 11 9 18 11 24 12 13 12 20 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.010266106 -686.976980709977 -1.99431 -0.04121 -2.03552 -2.65090 0.19261 -2.45829 0.12068 0.53252 0.65321 3.25779 8.28064 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:-1.8512,-1.3697,.738;-2.4072,-1.7051,-.0068;-2.305,-1.6231,1.5485;1.2368,1.0395,1.8591;-.1345,1.4289,-2.8599;-.2184,-1.837,.6647;1.4123,-1.1304,-1.9508;1.1947,-1.4927,-1.0667;.7486,1.8995,1.5563;-.1626,1.6155,1.1263;2.3381,-.8752,-1.8832;1.2775,2.2947,.7757;.1574,1.2288,-1.9649;.5974,.342,-2.0087;1.9304,-.2218,2.2404;1.7062,-.4413,3.1514;.7536,-1.9874,.5872;.8931,-2.9212,.7768;-1.3564,1.2727,.3517;-1.5888,.3351,.539;-.9778,1.2576,-.5525;-3.3285,-2.2045,-1.3382;-4.2398,-1.9526,-1.1564;-3.3432,-3.1674,-1.3378;1.8938,2.7865,-.5592;1.6368,3.7096,-.6621;1.3224,2.2933,-1.1913;1.5234,-.9301,1.6852; 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 609.0023846142 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 2.503e-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 0.051 sec Total time needed 0.097 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:-1.8512,-1.3697,.738;-2.4072,-1.7051,-.0068;-2.305,-1.6231,1.5485;1.2368,1.0395,1.8591;-.1345,1.4289,-2.8599;-.2184,-1.837,.6647;1.4123,-1.1304,-1.9508;1.1947,-1.4927,-1.0667;.7486,1.8995,1.5563;-.1626,1.6155,1.1263;2.3381,-.8752,-1.8832;1.2775,2.2947,.7757;.1574,1.2288,-1.9649;.5974,.342,-2.0087;1.9304,-.2218,2.2404;1.7062,-.4413,3.1514;.7536,-1.9874,.5872;.8931,-2.9212,.7768;-1.3564,1.2727,.3517;-1.5888,.3351,.539;-.9778,1.2576,-.5525;-3.3285,-2.2045,-1.3382;-4.2398,-1.9526,-1.1564;-3.3432,-3.1674,-1.3378;1.8938,2.7865,-.5592;1.6368,3.7096,-.6621;1.3224,2.2933,-1.1913;1.5234,-.9301,1.6852; 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 2003 GEPOL Volume 1049.9182 GEPOL Surface-area 845.7608 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -687.04522255 609.00238461 -1296.04760717 -2146.79970032 850.75209316 -0.14149098 -1369.67459492 682.62937237 2.00646888 45.000017863713 45.000017863713 90.000035727426 -45.137502806791 -4.028656435837 -49.166159242628 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 -531.3873 -530.6731 -530.6253 -530.6034 -530.5783 -530.5397 -530.4188 -530.3338 -530.2465 -31.8813 -30.8918 -30.6980 -30.6309 -30.4678 -30.3288 -30.2220 -30.0070 -29.8458 -17.1789 -16.8620 -16.4948 -16.4291 -16.4233 -16.3588 -16.2609 -16.1231 -16.0971 -15.9900 -13.7017 -13.4808 -13.1480 -12.9095 -12.6771 -12.3773 -12.2011 -12.1040 -11.6656 -10.6298 -10.4882 -10.4574 -10.3941 -10.3718 -10.3110 -10.2569 -10.1351 2.8033 3.6094 4.0218 4.4949 4.7434 5.0385 5.3330 6.0702 6.1808 7.3587 7.6833 7.9992 8.4470 8.7584 9.3580 9.4591 9.7647 10.0340 10.3483 20.7216 21.4865 21.8644 22.5928 22.8627 23.2115 23.5346 23.6488 23.7209 24.0894 24.5028 25.1397 25.5333 25.8032 26.0140 26.2430 26.6444 26.7995 27.1930 27.2969 27.6018 28.0403 28.1971 28.6595 29.5627 30.1169 30.3505 30.9445 31.1641 31.5065 31.8313 31.8825 32.0903 32.2682 32.5495 32.8086 33.1362 33.7118 33.7903 34.4146 34.6857 35.2370 37.5017 38.0373 38.6440 39.7701 46.4597 46.6872 46.8138 47.2495 47.7925 47.8225 47.9523 47.9940 48.0637 48.0871 48.1004 48.1476 48.1718 48.2699 48.3208 48.3744 48.3887 48.4096 48.6090 48.6630 48.8245 48.8760 48.9088 49.5719 49.6269 50.3992 50.9782 51.2920 52.5471 52.9530 53.0577 53.4370 53.8851 54.1058 55.0537 65.0204 67.7695 68.1948 68.7857 69.0419 69.6008 69.8242 70.2400 72.4081 72.5625 73.6158 73.6809 74.5476 74.8192 75.1178 75.6147 75.7219 78.1931 78.6228 686.7559 687.3978 691.0926 691.6699 693.5295 695.2588 695.6733 695.9200 698.3482 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 -0.892432 0.482234 0.477440 0.505763 0.472306 0.485532 -0.907823 0.468368 -0.906303 0.499860 0.463186 0.498171 -0.898805 0.474709 -0.903117 0.475322 -0.891610 0.476341 -0.935544 0.475375 0.467541 -0.865419 0.475624 0.475699 -0.899272 0.473069 0.473276 0.480510 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 8.8924 0.5178 0.5226 0.4942 0.5277 0.5145 8.9078 0.5316 8.9063 0.5001 0.5368 0.5018 8.8988 0.5253 8.9031 0.5247 8.8916 0.5237 8.9355 0.5246 0.5325 8.8654 0.5244 0.5243 8.8993 0.5269 0.5267 0.5195 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 -0.8924 0.4822 0.4774 0.5058 0.4723 0.4855 -0.9078 0.4684 -0.9063 0.4999 0.4632 0.4982 -0.8988 0.4747 -0.9031 0.4753 -0.8916 0.4763 -0.9355 0.4754 0.4675 -0.8654 0.4756 0.4757 -0.8993 0.4731 0.4733 0.4805 1.7105 0.7910 0.7571 0.7709 0.7623 0.7841 1.6424 0.8023 1.6760 0.7758 0.7697 0.7800 1.6931 0.7993 1.6667 0.7594 1.7115 0.7583 1.6345 0.7980 0.8029 1.6937 0.7582 0.7581 1.6686 0.7612 0.7989 0.7924 1.7105 0.7910 0.7571 0.7709 0.7623 0.7841 1.6424 0.8023 1.6760 0.7758 0.7697 0.7800 1.6931 0.7993 1.6667 0.7594 1.7115 0.7583 1.6345 0.7980 0.8029 1.6937 0.7582 0.7581 1.6686 0.7612 0.7989 0.7924 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6261 0.7550 0.1481 0.1419 0.1624 0.5337 0.2366 0.7602 0.6310 0.6693 0.7708 0.1734 0.1331 0.5187 0.5597 0.2564 0.2218 0.6239 0.1278 0.1426 0.7589 0.6383 0.7565 0.1515 0.6545 0.6729 0.7593 0.7594 0.7618 0.6535 0 1 0 2 0 5 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 8 11 9 18 11 24 12 13 12 20 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.010272715 -686.977052395834 -1.99434 -0.04315 -2.03749 -2.65319 0.19318 -2.46001 0.09785 0.52782 0.62567 3.25491 8.27334 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:-1.8469,-1.3749,.7394;-2.4032,-1.7081,-.0088;-2.3055,-1.6271,1.548;1.2283,1.0369,1.8595;-.1285,1.4422,-2.8574;-.2148,-1.8357,.6663;1.4001,-1.1328,-1.9534;1.1903,-1.4879,-1.0654;.7483,1.9012,1.5565;-.1647,1.6257,1.1247;2.3288,-.8857,-1.8999;1.2821,2.2904,.7763;.1625,1.2357,-1.964;.5968,.3468,-2.0117;1.9265,-.221,2.2449;1.6581,-.4487,3.1445;.7576,-1.986,.5862;.8979,-2.919,.7789;-1.3524,1.2675,.3458;-1.5807,.3296,.536;-.9722,1.2533,-.558;-3.3252,-2.2059,-1.3303;-4.2378,-1.9588,-1.1412;-3.3375,-3.168,-1.3243;1.898,2.7867,-.5535;1.6469,3.7108,-.6591;1.3275,2.2943,-1.187;1.5287,-.9174,1.6687; 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 609.2928623780 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 2.495e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.046 sec Total time needed 0.118 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:-1.8469,-1.3749,.7394;-2.4032,-1.7081,-.0088;-2.3055,-1.6271,1.548;1.2283,1.0369,1.8595;-.1285,1.4422,-2.8574;-.2148,-1.8357,.6663;1.4001,-1.1328,-1.9534;1.1903,-1.4879,-1.0654;.7483,1.9012,1.5565;-.1647,1.6257,1.1247;2.3288,-.8857,-1.8999;1.2821,2.2904,.7763;.1625,1.2357,-1.964;.5968,.3468,-2.0117;1.9265,-.221,2.2449;1.6581,-.4487,3.1445;.7576,-1.986,.5862;.8979,-2.919,.7789;-1.3524,1.2675,.3458;-1.5807,.3296,.536;-.9722,1.2533,-.558;-3.3252,-2.2059,-1.3303;-4.2378,-1.9588,-1.1412;-3.3375,-3.168,-1.3243;1.898,2.7867,-.5535;1.6469,3.7108,-.6591;1.3275,2.2943,-1.187;1.5287,-.9174,1.6687; 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 1999 GEPOL Volume 1049.4061 GEPOL Surface-area 845.0954 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04539360 609.29286238 -1296.33825598 -2147.35041127 851.01215529 -0.14198596 -1369.67502843 682.62963483 2.00646875 45.000015659811 45.000015659811 90.000031319621 -45.137451545178 -4.028851295092 -49.166302840269 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 -531.3832 -530.6883 -530.6218 -530.6031 -530.5969 -530.5374 -530.4228 -530.3238 -530.2406 -31.8821 -30.8927 -30.7027 -30.6384 -30.4646 -30.3294 -30.2206 -29.9977 -29.8470 -17.1723 -16.8619 -16.4919 -16.4359 -16.4086 -16.3378 -16.2549 -16.1252 -16.1117 -15.9962 -13.7010 -13.4902 -13.1423 -12.9193 -12.6878 -12.3978 -12.2029 -12.1030 -11.6631 -10.6308 -10.4871 -10.4549 -10.3920 -10.3733 -10.3148 -10.2464 -10.1342 2.8027 3.6089 4.0203 4.4899 4.7502 5.0400 5.3344 6.0681 6.1715 7.3686 7.6976 8.0052 8.4642 8.7868 9.3753 9.4691 9.7763 10.0422 10.3513 20.7264 21.4581 21.8720 22.5679 22.8502 23.1772 23.5245 23.6443 23.7056 24.0988 24.5019 25.1504 25.5419 25.8006 26.0114 26.2482 26.6533 26.7982 27.1929 27.2989 27.5982 28.0355 28.2072 28.6925 29.5848 30.1467 30.3575 30.9807 31.1775 31.5189 31.8433 31.8897 32.0957 32.2765 32.5574 32.8090 33.1248 33.7008 33.7883 34.4412 34.7066 35.2423 37.5114 38.0508 38.6437 39.8208 46.4677 46.6902 46.8144 47.2456 47.7800 47.8135 47.9459 48.0028 48.0708 48.0841 48.0962 48.1498 48.1724 48.2724 48.3190 48.3782 48.3864 48.4014 48.6196 48.6589 48.8173 48.8771 48.9023 49.5557 49.6220 50.3887 50.9810 51.3024 52.5277 52.9451 53.0646 53.4296 53.9140 54.1056 55.0645 65.0003 67.7793 68.2244 68.7069 69.0449 69.6357 69.8214 70.2615 72.3788 72.6227 73.6565 73.7365 74.5966 74.9140 75.1394 75.6392 75.8101 78.2166 78.6230 686.7616 687.4184 691.1266 691.7181 693.5657 695.2748 695.7062 695.9621 698.3538 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 -0.893077 0.482486 0.477209 0.505235 0.472535 0.485702 -0.908248 0.468549 -0.906396 0.499891 0.463127 0.498290 -0.898598 0.474981 -0.902823 0.475134 -0.891922 0.476420 -0.936197 0.475189 0.467678 -0.864883 0.475903 0.475883 -0.899456 0.473166 0.473586 0.480633 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 8.8931 0.5175 0.5228 0.4948 0.5275 0.5143 8.9082 0.5315 8.9064 0.5001 0.5369 0.5017 8.8986 0.5250 8.9028 0.5249 8.8919 0.5236 8.9362 0.5248 0.5323 8.8649 0.5241 0.5241 8.8995 0.5268 0.5264 0.5194 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 -0.8931 0.4825 0.4772 0.5052 0.4725 0.4857 -0.9082 0.4685 -0.9064 0.4999 0.4631 0.4983 -0.8986 0.4750 -0.9028 0.4751 -0.8919 0.4764 -0.9362 0.4752 0.4677 -0.8649 0.4759 0.4759 -0.8995 0.4732 0.4736 0.4806 1.7097 0.7905 0.7574 0.7715 0.7621 0.7839 1.6418 0.8022 1.6759 0.7759 0.7698 0.7798 1.6938 0.7991 1.6679 0.7596 1.7113 0.7583 1.6335 0.7983 0.8028 1.6951 0.7579 0.7578 1.6683 0.7612 0.7986 0.7924 1.7097 0.7905 0.7574 0.7715 0.7621 0.7839 1.6418 0.8022 1.6759 0.7759 0.7698 0.7798 1.6938 0.7991 1.6679 0.7596 1.7113 0.7583 1.6335 0.7983 0.8028 1.6951 0.7579 0.7578 1.6683 0.7612 0.7986 0.7924 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6243 0.7552 0.1486 0.1419 0.1638 0.5333 0.2376 0.7600 0.6302 0.6688 0.7709 0.1733 0.1334 0.5193 0.5591 0.2560 0.2222 0.6238 0.1287 0.1428 0.7592 0.6381 0.7563 0.1517 0.6546 0.6720 0.7591 0.7592 0.7616 0.6529 0 1 0 2 0 5 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 8 11 9 18 11 24 12 13 12 20 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.010289496 -686.977097123769 -2.01631 -0.04634 -2.06265 -2.64484 0.19319 -2.45165 0.06912 0.51781 0.58693 3.25724 8.27924 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:-1.8456,-1.3755,.7393;-2.4035,-1.7082,-.0076;-2.3031,-1.6273,1.5486;1.2317,1.0404,1.8598;-.127,1.4451,-2.8572;-.2143,-1.8366,.6639;1.3979,-1.1333,-1.9566;1.1871,-1.4902,-1.0692;.7467,1.902,1.5569;-.1637,1.6207,1.1238;2.3269,-.8877,-1.9024;1.2792,2.2955,.7775;.1641,1.2374,-1.9639;.5975,.348,-2.0124;1.9221,-.2226,2.245;1.6559,-.4466,3.1445;.7583,-1.9851,.5838;.9006,-2.9175,.7779;-1.3521,1.2672,.3445;-1.5812,.3292,.5337;-.9707,1.2538,-.5588;-3.3243,-2.2071,-1.3274;-4.2364,-1.9602,-1.1379;-3.336,-3.1696,-1.3213;1.9,2.7859,-.552;1.6513,3.7107,-.658;1.3289,2.2949,-1.1861;1.5187,-.9191,1.6734; 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 609.3661628522 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 2.499e-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 0.063 sec Total time needed 0.106 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:-1.8456,-1.3755,.7393;-2.4035,-1.7082,-.0076;-2.3031,-1.6273,1.5486;1.2317,1.0404,1.8598;-.127,1.4451,-2.8572;-.2143,-1.8366,.6639;1.3979,-1.1333,-1.9566;1.1871,-1.4902,-1.0692;.7467,1.902,1.5569;-.1637,1.6207,1.1238;2.3269,-.8877,-1.9024;1.2792,2.2955,.7775;.1641,1.2374,-1.9639;.5975,.348,-2.0124;1.9221,-.2226,2.245;1.6559,-.4466,3.1445;.7583,-1.9851,.5838;.9006,-2.9175,.7779;-1.3521,1.2672,.3445;-1.5812,.3292,.5337;-.9707,1.2538,-.5588;-3.3243,-2.2071,-1.3274;-4.2364,-1.9602,-1.1379;-3.336,-3.1696,-1.3213;1.9,2.7859,-.552;1.6513,3.7107,-.658;1.3289,2.2949,-1.1861;1.5187,-.9191,1.6734; 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 1999 GEPOL Volume 1049.2433 GEPOL Surface-area 844.9419 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -687.04542152 609.36616285 -1296.41158437 -2147.49773500 851.08615063 -0.14200045 -1369.67795932 682.63253781 2.00646451 45.000014109459 45.000014109459 90.000028218918 -45.137857907546 -4.028934412997 -49.166792320543 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 -531.3813 -530.6899 -530.6106 -530.6048 -530.5916 -530.5384 -530.4285 -530.3232 -530.2393 -31.8810 -30.8947 -30.7087 -30.6386 -30.4657 -30.3289 -30.2242 -29.9969 -29.8463 -17.1709 -16.8602 -16.4952 -16.4360 -16.4086 -16.3421 -16.2572 -16.1258 -16.1117 -15.9951 -13.7008 -13.4895 -13.1457 -12.9189 -12.6880 -12.3965 -12.2046 -12.1032 -11.6630 -10.6295 -10.4884 -10.4528 -10.3938 -10.3737 -10.3155 -10.2486 -10.1338 2.8050 3.6097 4.0233 4.4916 4.7539 5.0408 5.3354 6.0707 6.1711 7.3684 7.7020 8.0056 8.4696 8.7957 9.3775 9.4700 9.7845 10.0465 10.3514 20.7269 21.4697 21.8634 22.5642 22.8538 23.1783 23.5221 23.6460 23.7046 24.0938 24.5014 25.1475 25.5600 25.7997 26.0119 26.2476 26.6495 26.8021 27.1895 27.3048 27.6036 28.0416 28.2047 28.6872 29.5878 30.1487 30.3598 30.9778 31.1843 31.5229 31.8528 31.8939 32.0962 32.2745 32.5619 32.8108 33.1299 33.7117 33.7945 34.4416 34.6989 35.2423 37.5183 38.0581 38.6553 39.8049 46.4717 46.6909 46.8184 47.2477 47.7749 47.8134 47.9438 47.9990 48.0677 48.0861 48.0964 48.1497 48.1723 48.2717 48.3203 48.3787 48.3928 48.4018 48.6166 48.6591 48.8210 48.8781 48.9041 49.5569 49.6219 50.3971 50.9741 51.2970 52.5339 52.9369 53.0557 53.4230 53.8970 54.1063 55.0605 65.0024 67.7920 68.2313 68.7598 69.0639 69.6345 69.8301 70.2694 72.3780 72.6050 73.6622 73.7430 74.6312 74.9472 75.1326 75.6383 75.8110 78.2045 78.6360 686.7672 687.4203 691.1302 691.7273 693.5791 695.2783 695.7277 695.9694 698.3605 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 -0.893065 0.482490 0.477127 0.505297 0.472593 0.485785 -0.908275 0.468553 -0.906420 0.499837 0.463124 0.498300 -0.898622 0.475029 -0.902893 0.474875 -0.891875 0.476442 -0.936209 0.475181 0.467697 -0.864822 0.475874 0.475981 -0.899464 0.473180 0.473605 0.480677 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 8.8931 0.5175 0.5229 0.4947 0.5274 0.5142 8.9083 0.5314 8.9064 0.5002 0.5369 0.5017 8.8986 0.5250 8.9029 0.5251 8.8919 0.5236 8.9362 0.5248 0.5323 8.8648 0.5241 0.5240 8.8995 0.5268 0.5264 0.5193 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 -0.8931 0.4825 0.4771 0.5053 0.4726 0.4858 -0.9083 0.4686 -0.9064 0.4998 0.4631 0.4983 -0.8986 0.4750 -0.9029 0.4749 -0.8919 0.4764 -0.9362 0.4752 0.4677 -0.8648 0.4759 0.4760 -0.8995 0.4732 0.4736 0.4807 1.7097 0.7905 0.7574 0.7714 0.7620 0.7838 1.6417 0.8022 1.6759 0.7759 0.7698 0.7797 1.6938 0.7990 1.6677 0.7598 1.7115 0.7582 1.6335 0.7983 0.8028 1.6952 0.7579 0.7578 1.6684 0.7611 0.7986 0.7923 1.7097 0.7905 0.7574 0.7714 0.7620 0.7838 1.6417 0.8022 1.6759 0.7759 0.7698 0.7797 1.6938 0.7990 1.6677 0.7598 1.7115 0.7582 1.6335 0.7983 0.8028 1.6952 0.7579 0.7578 1.6684 0.7611 0.7986 0.7923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6240 0.7553 0.1487 0.1419 0.1641 0.5336 0.2373 0.7600 0.6300 0.6687 0.7709 0.1733 0.1335 0.5192 0.5590 0.2561 0.2223 0.6237 0.1288 0.1428 0.7594 0.6378 0.7563 0.1520 0.6546 0.6719 0.7591 0.7591 0.7616 0.6529 0 1 0 2 0 5 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 8 11 9 18 11 24 12 13 12 20 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.010290715 -686.977106670962 -2.01272 -0.04692 -2.05964 -2.64099 0.19325 -2.44774 0.07426 0.51617 0.59043 3.25303 8.26854 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:-1.8456,-1.3755,.7393;-2.4035,-1.7082,-.0076;-2.3031,-1.6273,1.5486;1.2317,1.0404,1.8598;-.127,1.4451,-2.8572;-.2143,-1.8366,.6639;1.3979,-1.1333,-1.9566;1.1871,-1.4902,-1.0692;.7467,1.902,1.5569;-.1637,1.6207,1.1238;2.3269,-.8877,-1.9024;1.2792,2.2955,.7775;.1641,1.2374,-1.9639;.5975,.348,-2.0124;1.9221,-.2226,2.245;1.6559,-.4466,3.1445;.7583,-1.9851,.5838;.9006,-2.9175,.7779;-1.3521,1.2672,.3445;-1.5812,.3292,.5337;-.9707,1.2538,-.5588;-3.3243,-2.2071,-1.3274;-4.2364,-1.9602,-1.1379;-3.336,-3.1696,-1.3213;1.9,2.7859,-.552;1.6513,3.7107,-.658;1.3289,2.2949,-1.1861;1.5187,-.9191,1.6734; 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 609.3661628522 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 2.499e-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 0.035 sec Total time needed 0.042 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:-1.8456,-1.3755,.7393;-2.4035,-1.7082,-.0076;-2.3031,-1.6273,1.5486;1.2317,1.0404,1.8598;-.127,1.4451,-2.8572;-.2143,-1.8366,.6639;1.3979,-1.1333,-1.9566;1.1871,-1.4902,-1.0692;.7467,1.902,1.5569;-.1637,1.6207,1.1238;2.3269,-.8877,-1.9024;1.2792,2.2955,.7775;.1641,1.2374,-1.9639;.5975,.348,-2.0124;1.9221,-.2226,2.245;1.6559,-.4466,3.1445;.7583,-1.9851,.5838;.9006,-2.9175,.7779;-1.3521,1.2672,.3445;-1.5812,.3292,.5337;-.9707,1.2538,-.5588;-3.3243,-2.2071,-1.3274;-4.2364,-1.9602,-1.1379;-3.336,-3.1696,-1.3213;1.9,2.7859,-.552;1.6513,3.7107,-.658;1.3289,2.2949,-1.1861;1.5187,-.9191,1.6734; 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 1999 GEPOL Volume 1049.2433 GEPOL Surface-area 844.9419 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04543648 609.36616285 -1296.41159933 -2147.49790475 851.08630542 -0.14199241 -1369.67807161 682.63263513 2.00646439 45.000014123658 45.000014123658 90.000028247315 -45.137865613085 -4.028936837055 -49.166802450140 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 -531.3853 -530.6884 -530.6159 -530.6064 -530.5759 -530.5420 -530.4268 -530.3253 -530.2426 -31.8818 -30.8952 -30.7067 -30.6388 -30.4654 -30.3296 -30.2221 -29.9978 -29.8467 -17.1711 -16.8613 -16.4949 -16.4364 -16.4093 -16.3382 -16.2570 -16.1263 -16.1122 -15.9963 -13.7007 -13.4899 -13.1457 -12.9191 -12.6881 -12.3961 -12.2044 -12.1038 -11.6634 -10.6273 -10.4885 -10.4539 -10.3936 -10.3726 -10.3153 -10.2491 -10.1348 2.8050 3.6096 4.0240 4.4925 4.7540 5.0413 5.3354 6.0708 6.1712 7.3685 7.7019 8.0050 8.4689 8.7964 9.3769 9.4698 9.7839 10.0458 10.3519 20.7268 21.4695 21.8635 22.5642 22.8540 23.1783 23.5225 23.6462 23.7045 24.0936 24.5010 25.1471 25.5610 25.7993 26.0127 26.2493 26.6496 26.8023 27.1890 27.3047 27.6035 28.0417 28.2049 28.6877 29.5881 30.1485 30.3595 30.9784 31.1842 31.5233 31.8529 31.8938 32.0960 32.2739 32.5623 32.8106 33.1308 33.7112 33.7945 34.4426 34.6984 35.2420 37.5177 38.0576 38.6550 39.8052 46.4713 46.6903 46.8176 47.2476 47.7769 47.8133 47.9446 47.9982 48.0684 48.0861 48.0965 48.1503 48.1720 48.2716 48.3212 48.3784 48.3921 48.4017 48.6177 48.6583 48.8207 48.8775 48.9044 49.5577 49.6212 50.3970 50.9744 51.2964 52.5339 52.9366 53.0559 53.4225 53.8973 54.1063 55.0602 65.0026 67.7921 68.2304 68.7623 69.0637 69.6342 69.8299 70.2692 72.3781 72.6045 73.6619 73.7426 74.6312 74.9487 75.1322 75.6378 75.8107 78.2043 78.6356 686.7668 687.4201 691.1303 691.7303 693.5776 695.2773 695.7270 695.9714 698.3584 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 -0.893129 0.482542 0.477124 0.505352 0.472613 0.485834 -0.908295 0.468577 -0.906455 0.499774 0.463135 0.498291 -0.898615 0.475012 -0.902806 0.474769 -0.891905 0.476477 -0.936210 0.475185 0.467721 -0.864819 0.475881 0.476003 -0.899471 0.473210 0.473620 0.480583 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 8.8931 0.5175 0.5229 0.4946 0.5274 0.5142 8.9083 0.5314 8.9065 0.5002 0.5369 0.5017 8.8986 0.5250 8.9028 0.5252 8.8919 0.5235 8.9362 0.5248 0.5323 8.8648 0.5241 0.5240 8.8995 0.5268 0.5264 0.5194 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 -0.8931 0.4825 0.4771 0.5054 0.4726 0.4858 -0.9083 0.4686 -0.9065 0.4998 0.4631 0.4983 -0.8986 0.4750 -0.9028 0.4748 -0.8919 0.4765 -0.9362 0.4752 0.4677 -0.8648 0.4759 0.4760 -0.8995 0.4732 0.4736 0.4806 1.7096 0.7905 0.7574 0.7714 0.7620 0.7837 1.6417 0.8021 1.6758 0.7760 0.7698 0.7798 1.6939 0.7991 1.6677 0.7598 1.7115 0.7582 1.6335 0.7983 0.8028 1.6952 0.7579 0.7578 1.6685 0.7611 0.7986 0.7924 1.7096 0.7905 0.7574 0.7714 0.7620 0.7837 1.6417 0.8021 1.6758 0.7760 0.7698 0.7798 1.6939 0.7991 1.6677 0.7598 1.7115 0.7582 1.6335 0.7983 0.8028 1.6952 0.7579 0.7578 1.6685 0.7611 0.7986 0.7924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6239 0.7553 0.1487 0.1419 0.1641 0.5336 0.2372 0.7599 0.6299 0.6687 0.7709 0.1733 0.1335 0.5191 0.5590 0.2562 0.2224 0.6237 0.1288 0.1429 0.7595 0.6378 0.7563 0.1521 0.6546 0.6718 0.7591 0.7591 0.7616 0.6529 0 1 0 2 0 5 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 8 11 9 18 11 24 12 13 12 20 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.010290715 -686.977121630132 -2.01272 -0.04722 -2.05994 -2.64099 0.19309 -2.44790 0.07426 0.51529 0.58955 3.25317 8.26891