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:-2.3095,-1.2333,-.6499;-2.5218,-.3323,-.3102;-3.1518,-1.6869,-.7602;2.0545,1.1082,.611;1.9917,-2.6616,-.8781;-.5976,-2.6747,1.6683;-2.5726,1.2852,.3273;-2.0755,1.1381,1.1434;1.254,1.748,.7766;.621,1.2865,1.4356;-1.923,1.6913,-.266;.723,1.8456,-.1022;1.6279,-1.7943,-.6719;.9436,-1.9451,.0169;3.1423,.1358,.3951;3.7298,.4681,-.2959;-.4073,-1.8916,1.1402;-1.1703,-1.7804,.5255;-.4073,.548,2.2901;-.1666,.5262,3.2232;-.3968,-.3883,1.979;-.2178,-.4868,-2.3926;.4965,-.9586,-1.9283;-1.027,-.8143,-1.9607;-.18,1.9187,-1.2918;.085,2.5857,-1.9351;-.161,1.0404,-1.7636;2.6801,-.6387,-.0096; 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 639.5535409893 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 2.510e-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 0.012 sec Total time needed 0.017 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:-2.3095,-1.2333,-.6499;-2.5218,-.3323,-.3102;-3.1518,-1.6869,-.7602;2.0545,1.1082,.611;1.9917,-2.6616,-.8781;-.5976,-2.6747,1.6683;-2.5726,1.2852,.3273;-2.0755,1.1381,1.1434;1.254,1.748,.7766;.621,1.2865,1.4356;-1.923,1.6913,-.266;.723,1.8456,-.1022;1.6279,-1.7943,-.6719;.9436,-1.9451,.0169;3.1423,.1358,.3951;3.7298,.4681,-.2959;-.4073,-1.8916,1.1402;-1.1703,-1.7804,.5255;-.4073,.548,2.2901;-.1666,.5262,3.2232;-.3968,-.3883,1.979;-.2178,-.4868,-2.3926;.4965,-.9586,-1.9283;-1.027,-.8143,-1.9607;-.18,1.9187,-1.2918;.085,2.5857,-1.9351;-.161,1.0404,-1.7636;2.6801,-.6387,-.0096; 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 1985 GEPOL Volume 1040.7744 GEPOL Surface-area 806.2637 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05450953 639.55354099 -1326.60805052 -2206.41267394 879.80462343 -0.13754723 -1369.64298183 682.58847230 2.00654280 45.000001690848 45.000001690848 90.000003381697 -45.130427072644 -4.030725500837 -49.161152573481 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 -531.4680 -530.7560 -530.7031 -530.6743 -530.6381 -530.6029 -530.4784 -530.3273 -530.1551 -31.9735 -30.8946 -30.7461 -30.7119 -30.4409 -30.3473 -30.1867 -30.1048 -29.8288 -17.2917 -17.1210 -16.7664 -16.5207 -16.5060 -16.4361 -16.2773 -16.0698 -15.9416 -15.8407 -13.8928 -13.5189 -13.0467 -12.8677 -12.7076 -12.3789 -12.2546 -12.1256 -11.6383 -10.7205 -10.6051 -10.5473 -10.4997 -10.3765 -10.3256 -10.2011 -10.1066 2.5594 3.8832 4.0714 4.2068 4.8351 5.1411 5.8338 6.2875 6.8757 7.4266 7.9218 8.1585 8.6718 8.8421 9.0103 9.2364 9.4120 10.1360 10.2836 20.9705 21.4606 22.0566 22.6033 22.9642 23.1833 23.3960 24.0167 24.0260 24.1295 24.5859 24.9630 25.3863 25.6109 25.9613 26.1654 26.8713 27.2506 27.4969 27.6779 28.3082 28.6129 28.9096 29.0432 29.2629 29.9583 30.5294 30.8363 31.0487 31.3990 31.9619 32.3475 32.4570 32.6951 33.0826 33.3300 33.5635 33.9113 34.1887 34.9167 35.6009 36.8567 37.9184 38.7049 39.2528 39.7106 45.5645 46.7090 46.7325 47.4885 47.7889 47.8651 47.8727 47.8958 47.9586 48.0925 48.1392 48.1769 48.2216 48.2303 48.3538 48.4182 48.4600 48.4703 48.6311 48.7763 48.9393 49.2219 49.7336 49.7541 50.2952 50.9660 52.0594 52.3002 52.7886 53.2863 53.3939 53.4960 53.9038 54.0722 54.5388 66.2034 67.7869 68.5405 68.8420 69.3538 69.7409 69.7676 70.1717 72.4515 72.8370 73.0192 73.4099 73.9452 74.1642 74.7286 74.9821 75.3955 78.5407 78.6998 686.0700 689.2703 691.5567 691.6704 693.9411 695.0384 695.4596 695.8289 698.1701 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 -0.894920 0.470268 0.474552 0.505857 0.476474 0.479499 -0.903377 0.458108 -0.905947 0.507149 0.459700 0.509357 -0.889477 0.479112 -0.900704 0.476482 -0.889135 0.481292 -0.893529 0.482251 0.483806 -0.926948 0.458236 0.458986 -0.899306 0.481395 0.480091 0.480729 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 8.8949 0.5297 0.5254 0.4941 0.5235 0.5205 8.9034 0.5419 8.9059 0.4929 0.5403 0.4906 8.8895 0.5209 8.9007 0.5235 8.8891 0.5187 8.8935 0.5177 0.5162 8.9269 0.5418 0.5410 8.8993 0.5186 0.5199 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 -0.8949 0.4703 0.4746 0.5059 0.4765 0.4795 -0.9034 0.4581 -0.9059 0.5071 0.4597 0.5094 -0.8895 0.4791 -0.9007 0.4765 -0.8891 0.4813 -0.8935 0.4823 0.4838 -0.9269 0.4582 0.4590 -0.8993 0.4814 0.4801 0.4807 1.6946 0.8021 0.7608 0.7710 0.7587 0.7560 1.6474 0.7987 1.6782 0.7687 0.8005 0.7656 1.7077 0.7893 1.6721 0.7583 1.7123 0.7885 1.7028 0.7536 0.7869 1.6281 0.8099 0.8083 1.6974 0.7543 0.7962 0.7919 1.6946 0.8021 0.7608 0.7710 0.7587 0.7560 1.6474 0.7987 1.6782 0.7687 0.8005 0.7656 1.7077 0.7893 1.6721 0.7583 1.7123 0.7885 1.7028 0.7536 0.7869 1.6281 0.8099 0.8083 1.6974 0.7543 0.7962 0.7919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6372 0.7584 0.1516 0.1116 0.1627 0.5248 0.2447 0.7569 0.7543 0.7303 0.7195 0.5531 0.5399 0.2153 0.2231 0.6462 0.1144 0.1536 0.1390 0.7582 0.6363 0.6325 0.1500 0.7510 0.6323 0.6965 0.6968 0.1913 0.7514 0.6012 0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 22 12 27 13 16 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011514775 -686.980810921289 0.23369 0.61570 0.84939 -2.21323 0.37327 -1.83997 0.45984 0.47770 0.93755 2.23292 5.67563 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:-2.3126,-1.2354,-.6495;-2.523,-.3342,-.3092;-3.1549,-1.6887,-.7556;2.0545,1.1076,.6139;1.9939,-2.6614,-.8765;-.5964,-2.6729,1.6622;-2.5704,1.2844,.3228;-2.0772,1.15,1.144;1.2535,1.7466,.7803;.621,1.2845,1.4392;-1.9193,1.6917,-.2684;.7235,1.8447,-.0987;1.6293,-1.7938,-.6732;.9437,-1.9431,.0147;3.1444,.1373,.3925;3.7236,.476,-.2999;-.4079,-1.8885,1.136;-1.1723,-1.7771,.5228;-.4074,.5463,2.2936;-.1674,.5215,3.2265;-.3986,-.3891,1.9795;-.2187,-.4893,-2.3921;.4959,-.9609,-1.9269;-1.0276,-.8156,-1.958;-.1766,1.9162,-1.2922;.0899,2.5809,-1.9369;-.1591,1.0364,-1.7619;2.6798,-.6353,-.0129; 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 639.5944636415 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 2.512e-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:-2.3126,-1.2354,-.6495;-2.523,-.3342,-.3092;-3.1549,-1.6887,-.7556;2.0545,1.1076,.6139;1.9939,-2.6614,-.8765;-.5964,-2.6729,1.6622;-2.5704,1.2844,.3228;-2.0772,1.15,1.144;1.2535,1.7466,.7803;.621,1.2845,1.4392;-1.9193,1.6917,-.2684;.7235,1.8447,-.0987;1.6293,-1.7938,-.6732;.9437,-1.9431,.0147;3.1444,.1373,.3925;3.7236,.476,-.2999;-.4079,-1.8885,1.136;-1.1723,-1.7771,.5228;-.4074,.5463,2.2936;-.1674,.5215,3.2265;-.3986,-.3891,1.9795;-.2187,-.4893,-2.3921;.4959,-.9609,-1.9269;-1.0276,-.8156,-1.958;-.1766,1.9162,-1.2922;.0899,2.5809,-1.9369;-.1591,1.0364,-1.7619;2.6798,-.6353,-.0129; 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 1986 GEPOL Volume 1040.8157 GEPOL Surface-area 806.2485 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05452491 639.59446364 -1326.64898855 -2206.48576524 879.83677669 -0.13755752 -1369.64617809 682.59165318 2.00653813 45.000005418177 45.000005418177 90.000010836353 -45.130867365534 -4.030781819962 -49.161649185496 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 -531.4721 -530.7479 -530.6982 -530.6739 -530.6342 -530.6039 -530.4811 -530.3388 -530.1506 -31.9764 -30.8967 -30.7501 -30.7091 -30.4433 -30.3482 -30.1900 -30.1047 -29.8272 -17.2891 -17.1274 -16.7661 -16.5269 -16.5038 -16.4381 -16.2856 -16.0730 -15.9338 -15.8348 -13.8899 -13.5220 -13.0458 -12.8741 -12.7070 -12.3799 -12.2578 -12.1277 -11.6377 -10.7186 -10.6027 -10.5498 -10.4988 -10.3766 -10.3279 -10.2042 -10.1043 2.5604 3.8854 4.0739 4.2092 4.8430 5.1442 5.8259 6.2893 6.8779 7.4284 7.9124 8.1610 8.6779 8.8481 9.0133 9.2380 9.4228 10.1374 10.2758 20.9760 21.4576 22.0615 22.5985 22.9641 23.1781 23.3922 24.0115 24.0258 24.1241 24.5914 24.9676 25.3863 25.6130 25.9640 26.1713 26.8696 27.2572 27.5003 27.6794 28.3242 28.6184 28.9156 29.0364 29.2572 29.9551 30.5315 30.8380 31.0622 31.4057 31.9712 32.3472 32.4693 32.7062 33.0825 33.3313 33.5564 33.9157 34.1930 34.9302 35.6042 36.8273 37.9104 38.6948 39.2558 39.7251 45.5676 46.7067 46.7292 47.4862 47.7943 47.8619 47.8709 47.8960 47.9558 48.0959 48.1368 48.1746 48.2209 48.2335 48.3540 48.4140 48.4622 48.4693 48.6326 48.7796 48.9286 49.2101 49.7306 49.7519 50.2784 50.9750 52.0611 52.2736 52.7845 53.2888 53.3893 53.4937 53.8956 54.0739 54.5386 66.1777 67.8079 68.5568 68.8825 69.3700 69.7510 69.7883 70.1965 72.4669 72.8305 73.0040 73.4400 73.9496 74.1693 74.7474 75.0072 75.4103 78.5275 78.6858 686.0725 689.2795 691.5417 691.6752 693.9416 695.0482 695.4773 695.8475 698.1634 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 -0.895092 0.470615 0.474625 0.505820 0.476519 0.479428 -0.903145 0.458107 -0.905858 0.507204 0.459824 0.509377 -0.889548 0.479206 -0.900706 0.476388 -0.889319 0.481428 -0.893663 0.482074 0.483728 -0.926818 0.458260 0.458950 -0.899439 0.481308 0.479974 0.480754 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 8.8951 0.5294 0.5254 0.4942 0.5235 0.5206 8.9031 0.5419 8.9059 0.4928 0.5402 0.4906 8.8895 0.5208 8.9007 0.5236 8.8893 0.5186 8.8937 0.5179 0.5163 8.9268 0.5417 0.5410 8.8994 0.5187 0.5200 0.5192 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 -0.8951 0.4706 0.4746 0.5058 0.4765 0.4794 -0.9031 0.4581 -0.9059 0.5072 0.4598 0.5094 -0.8895 0.4792 -0.9007 0.4764 -0.8893 0.4814 -0.8937 0.4821 0.4837 -0.9268 0.4583 0.4590 -0.8994 0.4813 0.4800 0.4808 1.6946 0.8017 0.7608 0.7711 0.7587 0.7561 1.6477 0.7984 1.6783 0.7687 0.8004 0.7657 1.7078 0.7892 1.6722 0.7584 1.7121 0.7884 1.7023 0.7538 0.7870 1.6284 0.8099 0.8083 1.6972 0.7544 0.7963 0.7920 1.6946 0.8017 0.7608 0.7711 0.7587 0.7561 1.6477 0.7984 1.6783 0.7687 0.8004 0.7657 1.7078 0.7892 1.6722 0.7584 1.7121 0.7884 1.7023 0.7538 0.7870 1.6284 0.8099 0.8083 1.6972 0.7544 0.7963 0.7920 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6369 0.7583 0.1521 0.1114 0.1626 0.5249 0.2447 0.7568 0.7544 0.7310 0.7192 0.5528 0.5403 0.2156 0.2228 0.6459 0.1146 0.1536 0.1391 0.7583 0.6363 0.6318 0.1501 0.7512 0.6322 0.6962 0.6969 0.1917 0.7515 0.6010 0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 22 12 27 13 16 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011517558 -686.980833607069 0.22367 0.61277 0.83644 -2.19854 0.37301 -1.82553 0.47209 0.47766 0.94974 2.22131 5.64612 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:-2.3208,-1.2351,-.6446;-2.5286,-.3316,-.3083;-3.1631,-1.6893,-.7441;2.0536,1.1086,.6226;1.9978,-2.6585,-.8752;-.5954,-2.6679,1.6488;-2.5679,1.2911,.3153;-2.0758,1.1587,1.1374;1.2508,1.7446,.7894;.6191,1.2814,1.4488;-1.9114,1.6897,-.2766;.7241,1.84,-.0908;1.6322,-1.7904,-.6756;.9453,-1.9379,.0118;3.1472,.1432,.3859;3.7138,.4923,-.3099;-.4091,-1.8808,1.1264;-1.1739,-1.7705,.5124;-.4079,.5424,2.3025;-.1673,.5113,3.2348;-.4006,-.391,1.9816;-.2212,-.496,-2.3885;.4939,-.9692,-1.9243;-1.0294,-.823,-1.9534;-.1692,1.9088,-1.2926;.1007,2.57,-1.9393;-.1549,1.027,-1.7598;2.6813,-.629,-.0185; 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 639.7308554523 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 2.517e-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 0.008 sec Total time needed 0.017 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:-2.3208,-1.2351,-.6446;-2.5286,-.3316,-.3083;-3.1631,-1.6893,-.7441;2.0536,1.1086,.6226;1.9978,-2.6585,-.8752;-.5954,-2.6679,1.6488;-2.5679,1.2911,.3153;-2.0758,1.1587,1.1374;1.2508,1.7446,.7894;.6191,1.2814,1.4488;-1.9114,1.6897,-.2766;.7241,1.84,-.0908;1.6322,-1.7904,-.6756;.9453,-1.9379,.0118;3.1472,.1432,.3859;3.7138,.4923,-.3099;-.4091,-1.8808,1.1264;-1.1739,-1.7705,.5124;-.4079,.5424,2.3025;-.1673,.5113,3.2348;-.4006,-.391,1.9816;-.2212,-.496,-2.3885;.4939,-.9692,-1.9243;-1.0294,-.823,-1.9534;-.1692,1.9088,-1.2926;.1007,2.57,-1.9393;-.1549,1.027,-1.7598;2.6813,-.629,-.0185; 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 1982 GEPOL Volume 1040.9009 GEPOL Surface-area 806.1315 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.05458783 639.73085545 -1326.78544328 -2206.73302881 879.94758553 -0.13780384 -1369.64758942 682.59300159 2.00653623 45.000013908614 45.000013908614 90.000027817228 -45.131110558532 -4.030883730523 -49.161994289055 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 -531.4811 -530.7411 -530.6914 -530.6676 -530.6285 -530.6054 -530.4862 -530.3423 -530.1567 -31.9839 -30.8987 -30.7510 -30.7054 -30.4456 -30.3465 -30.1903 -30.1046 -29.8260 -17.2834 -17.1443 -16.7621 -16.5344 -16.5003 -16.4412 -16.2954 -16.0772 -15.9238 -15.8295 -13.8868 -13.5248 -13.0469 -12.8785 -12.7085 -12.3760 -12.2637 -12.1296 -11.6399 -10.7161 -10.6002 -10.5490 -10.4982 -10.3768 -10.3268 -10.2066 -10.1052 2.5603 3.8881 4.0778 4.2091 4.8504 5.1492 5.8230 6.2904 6.8780 7.4351 7.9112 8.1661 8.6807 8.8558 9.0228 9.2448 9.4391 10.1434 10.2661 20.9903 21.4563 22.0648 22.5874 22.9600 23.1798 23.3895 24.0096 24.0254 24.1222 24.5995 24.9703 25.3808 25.6102 25.9606 26.1665 26.8730 27.2607 27.5017 27.6677 28.3361 28.6180 28.9238 29.0217 29.2470 29.9288 30.5422 30.8496 31.0844 31.4087 31.9898 32.3567 32.4883 32.7206 33.0873 33.3361 33.5657 33.9174 34.2046 34.9481 35.6039 36.8554 37.9020 38.7053 39.2610 39.7453 45.5745 46.6951 46.7238 47.4953 47.8003 47.8606 47.8707 47.8940 47.9534 48.1029 48.1347 48.1708 48.2226 48.2416 48.3496 48.4134 48.4608 48.4724 48.6348 48.7806 48.9266 49.2002 49.7210 49.7413 50.2730 50.9832 52.0644 52.2527 52.7798 53.2830 53.3750 53.4942 53.8970 54.0735 54.5288 66.1829 67.8394 68.5684 68.9137 69.3854 69.7558 69.8135 70.2270 72.4765 72.8425 73.0010 73.4606 73.9281 74.1628 74.8274 75.0520 75.4560 78.5166 78.6726 686.0822 689.2970 691.5540 691.6755 693.9472 695.0607 695.5108 695.8705 698.1507 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 -0.895046 0.470764 0.474904 0.505765 0.476579 0.479235 -0.902753 0.457775 -0.905594 0.507368 0.459866 0.509364 -0.889633 0.479432 -0.900816 0.476324 -0.889727 0.481785 -0.894072 0.481938 0.483753 -0.926799 0.458500 0.458991 -0.899811 0.481168 0.479993 0.480748 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 8.8950 0.5292 0.5251 0.4942 0.5234 0.5208 8.9028 0.5422 8.9056 0.4926 0.5401 0.4906 8.8896 0.5206 8.9008 0.5237 8.8897 0.5182 8.8941 0.5181 0.5162 8.9268 0.5415 0.5410 8.8998 0.5188 0.5200 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 -0.8950 0.4708 0.4749 0.5058 0.4766 0.4792 -0.9028 0.4578 -0.9056 0.5074 0.4599 0.5094 -0.8896 0.4794 -0.9008 0.4763 -0.8897 0.4818 -0.8941 0.4819 0.4838 -0.9268 0.4585 0.4590 -0.8998 0.4812 0.4800 0.4807 1.6948 0.8016 0.7606 0.7713 0.7587 0.7562 1.6481 0.7983 1.6788 0.7687 0.8005 0.7659 1.7081 0.7890 1.6721 0.7584 1.7118 0.7881 1.7013 0.7539 0.7869 1.6286 0.8098 0.8081 1.6967 0.7545 0.7962 0.7920 1.6948 0.8016 0.7606 0.7713 0.7587 0.7562 1.6481 0.7983 1.6788 0.7687 0.8005 0.7659 1.7081 0.7890 1.6721 0.7584 1.7118 0.7881 1.7013 0.7539 0.7869 1.6286 0.8098 0.8081 1.6967 0.7545 0.7962 0.7920 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6368 0.7580 0.1533 0.1107 0.1625 0.5254 0.2445 0.7567 0.7546 0.7322 0.7185 0.5520 0.5411 0.2163 0.2220 0.6452 0.1155 0.1536 0.1395 0.7583 0.6363 0.6302 0.1505 0.7513 0.6318 0.6951 0.6974 0.1923 0.7516 0.6003 0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 22 12 27 13 16 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011527224 -686.980866898667 0.22195 0.60850 0.83046 -2.20880 0.36976 -1.83904 0.47200 0.47722 0.94922 2.22996 5.66812 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:-2.325,-1.2347,-.6427;-2.5315,-.3308,-.3068;-3.1676,-1.6897,-.7385;2.0517,1.1089,.6239;1.9996,-2.6558,-.8757;-.5947,-2.6658,1.6419;-2.5653,1.2935,.3087;-2.077,1.165,1.1336;1.2491,1.7435,.795;.6184,1.2785,1.4545;-1.9071,1.6929,-.2808;.7226,1.84,-.0847;1.6338,-1.7875,-.677;.9458,-1.9345,.0096;3.1482,.1471,.3829;3.7119,.5004,-.314;-.409,-1.8775,1.1208;-1.1767,-1.7641,.5102;-.4076,.5394,2.3073;-.1663,.5051,3.2395;-.4012,-.393,1.9828;-.222,-.5014,-2.3875;.4926,-.9745,-1.9223;-1.0307,-.8265,-1.9523;-.1656,1.9025,-1.2922;.1054,2.5627,-1.9395;-.1511,1.02,-1.7584;2.683,-.625,-.0223; 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 639.8663941890 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 2.516e-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 0.010 sec Total time needed 0.016 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:-2.325,-1.2347,-.6427;-2.5315,-.3308,-.3068;-3.1676,-1.6897,-.7385;2.0517,1.1089,.6239;1.9996,-2.6558,-.8757;-.5947,-2.6658,1.6419;-2.5653,1.2935,.3087;-2.077,1.165,1.1336;1.2491,1.7435,.795;.6184,1.2785,1.4545;-1.9071,1.6929,-.2808;.7226,1.84,-.0847;1.6338,-1.7875,-.677;.9458,-1.9345,.0096;3.1482,.1471,.3829;3.7119,.5004,-.314;-.409,-1.8775,1.1208;-1.1767,-1.7641,.5102;-.4076,.5394,2.3073;-.1663,.5051,3.2395;-.4012,-.393,1.9828;-.222,-.5014,-2.3875;.4926,-.9745,-1.9223;-1.0307,-.8265,-1.9523;-.1656,1.9025,-1.2922;.1054,2.5627,-1.9395;-.1511,1.02,-1.7584;2.683,-.625,-.0223; 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 1981 GEPOL Volume 1040.9404 GEPOL Surface-area 806.0961 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05456402 639.86639419 -1326.92095821 -2207.00455785 880.08359965 -0.13780105 -1369.64667893 682.59211491 2.00653750 45.000017901175 45.000017901175 90.000035802350 -45.131178721941 -4.030965661109 -49.162144383050 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 -531.4832 -530.7334 -530.6889 -530.6625 -530.6169 -530.6054 -530.4844 -530.3501 -530.1595 -31.9862 -30.8976 -30.7454 -30.7039 -30.4455 -30.3418 -30.1865 -30.1049 -29.8258 -17.2786 -17.1518 -16.7588 -16.5326 -16.4979 -16.4390 -16.2947 -16.0767 -15.9267 -15.8332 -13.8851 -13.5243 -13.0439 -12.8804 -12.7064 -12.3746 -12.2661 -12.1267 -11.6377 -10.7131 -10.5972 -10.5446 -10.4953 -10.3749 -10.3265 -10.2097 -10.1065 2.5615 3.8894 4.0790 4.2092 4.8499 5.1499 5.8169 6.2935 6.8775 7.4364 7.9106 8.1697 8.6853 8.8627 9.0305 9.2514 9.4543 10.1510 10.2648 20.9924 21.4524 22.0603 22.5840 22.9575 23.1775 23.3915 24.0051 24.0191 24.1195 24.6046 24.9723 25.3746 25.6083 25.9592 26.1585 26.8732 27.2593 27.4966 27.6618 28.3434 28.6156 28.9282 29.0166 29.2463 29.9256 30.5528 30.8612 31.0899 31.4114 31.9890 32.3619 32.5031 32.7288 33.0862 33.3369 33.5707 33.9152 34.2121 34.9627 35.6022 36.8476 37.8965 38.7053 39.2672 39.7528 45.5832 46.6866 46.7262 47.5004 47.8049 47.8617 47.8731 47.8963 47.9497 48.1063 48.1356 48.1736 48.2224 48.2479 48.3503 48.4170 48.4641 48.4755 48.6360 48.7777 48.9222 49.1987 49.7232 49.7397 50.2589 50.9923 52.0646 52.2329 52.7781 53.2803 53.3662 53.4952 53.8961 54.0698 54.5252 66.1708 67.8582 68.5828 68.9135 69.3949 69.7562 69.8214 70.2424 72.4873 72.8484 73.0014 73.4871 73.9433 74.1690 74.8415 75.0815 75.4807 78.5268 78.6806 686.0888 689.3120 691.5504 691.6756 693.9579 695.0737 695.5330 695.8947 698.1532 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 -0.895060 0.470901 0.474984 0.505645 0.476596 0.479186 -0.902607 0.457776 -0.905457 0.507397 0.459991 0.509365 -0.889698 0.479531 -0.900767 0.476327 -0.889871 0.481870 -0.894251 0.481895 0.483692 -0.926861 0.458589 0.458977 -0.899933 0.481123 0.479943 0.480718 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 8.8951 0.5291 0.5250 0.4944 0.5234 0.5208 8.9026 0.5422 8.9055 0.4926 0.5400 0.4906 8.8897 0.5205 8.9008 0.5237 8.8899 0.5181 8.8943 0.5181 0.5163 8.9269 0.5414 0.5410 8.8999 0.5189 0.5201 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 -0.8951 0.4709 0.4750 0.5056 0.4766 0.4792 -0.9026 0.4578 -0.9055 0.5074 0.4600 0.5094 -0.8897 0.4795 -0.9008 0.4763 -0.8899 0.4819 -0.8943 0.4819 0.4837 -0.9269 0.4586 0.4590 -0.8999 0.4811 0.4799 0.4807 1.6949 0.8014 0.7605 0.7715 0.7586 0.7562 1.6482 0.7981 1.6790 0.7687 0.8005 0.7660 1.7082 0.7889 1.6722 0.7584 1.7117 0.7880 1.7007 0.7540 0.7870 1.6286 0.8098 0.8081 1.6967 0.7545 0.7962 0.7921 1.6949 0.8014 0.7605 0.7715 0.7586 0.7562 1.6482 0.7981 1.6790 0.7687 0.8005 0.7660 1.7082 0.7889 1.6722 0.7584 1.7117 0.7880 1.7007 0.7540 0.7870 1.6286 0.8098 0.8081 1.6967 0.7545 0.7962 0.7921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6366 0.7579 0.1540 0.1104 0.1626 0.5255 0.2445 0.7567 0.7546 0.7328 0.7181 0.5515 0.5416 0.2167 0.2215 0.6448 0.1161 0.1535 0.1398 0.7583 0.6364 0.6295 0.1507 0.7514 0.6317 0.6945 0.6976 0.1925 0.7516 0.6001 0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 22 12 27 13 16 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011532735 -686.980815740468 0.21581 0.60592 0.82173 -2.20101 0.36972 -1.83129 0.47918 0.47894 0.95813 2.22415 5.65335 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:-2.3286,-1.2327,-.6399;-2.534,-.3274,-.3074;-3.1718,-1.6873,-.7342;2.0528,1.1108,.6315;1.9998,-2.6521,-.8767;-.595,-2.6643,1.6384;-2.564,1.2974,.3048;-2.0765,1.1688,1.1296;1.2476,1.7427,.7993;.6165,1.2781,1.4594;-1.9055,1.6935,-.2866;.7238,1.8317,-.0826;1.6339,-1.7839,-.678;.946,-1.9305,.009;3.1496,.1516,.3805;3.7113,.5059,-.3187;-.4092,-1.8755,1.1177;-1.1759,-1.7625,.5053;-.4068,.5368,2.3109;-.1646,.5004,3.2429;-.4009,-.3947,1.984;-.2228,-.5067,-2.3874;.4931,-.9775,-1.9221;-1.0311,-.8316,-1.9519;-.1635,1.8965,-1.291;.1092,2.5568,-1.9376;-.1535,1.0148,-1.7588;2.6836,-.6202,-.0245; 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 639.9706320909 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 2.518e-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 0.009 sec Total time needed 0.016 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:-2.3286,-1.2327,-.6399;-2.534,-.3274,-.3074;-3.1718,-1.6873,-.7342;2.0528,1.1108,.6315;1.9998,-2.6521,-.8767;-.595,-2.6643,1.6384;-2.564,1.2974,.3048;-2.0765,1.1688,1.1296;1.2476,1.7427,.7993;.6165,1.2781,1.4594;-1.9055,1.6935,-.2866;.7238,1.8317,-.0826;1.6339,-1.7839,-.678;.946,-1.9305,.009;3.1496,.1516,.3805;3.7113,.5059,-.3187;-.4092,-1.8755,1.1177;-1.1759,-1.7625,.5053;-.4068,.5368,2.3109;-.1646,.5004,3.2429;-.4009,-.3947,1.984;-.2228,-.5067,-2.3874;.4931,-.9775,-1.9221;-1.0311,-.8316,-1.9519;-.1635,1.8965,-1.291;.1092,2.5568,-1.9376;-.1535,1.0148,-1.7588;2.6836,-.6202,-.0245; 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 1982 GEPOL Volume 1040.9391 GEPOL Surface-area 806.1004 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05462734 639.97063209 -1327.02525943 -2207.21219884 880.18693942 -0.13778831 -1369.64597241 682.59134507 2.00653873 45.000022252914 45.000022252914 90.000044505829 -45.131017588238 -4.031015914587 -49.162033502825 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 -531.4749 -530.7384 -530.6911 -530.6656 -530.6268 -530.6056 -530.4857 -530.3444 -530.1573 -31.9837 -30.8974 -30.7432 -30.7052 -30.4458 -30.3394 -30.1848 -30.1043 -29.8254 -17.2732 -17.1522 -16.7573 -16.5298 -16.4999 -16.4405 -16.2929 -16.0777 -15.9324 -15.8403 -13.8855 -13.5266 -13.0423 -12.8787 -12.7055 -12.3724 -12.2669 -12.1263 -11.6365 -10.7128 -10.5980 -10.5432 -10.4966 -10.3746 -10.3238 -10.2090 -10.1061 2.5614 3.8891 4.0792 4.2068 4.8456 5.1490 5.8150 6.2957 6.8766 7.4404 7.9118 8.1716 8.6857 8.8675 9.0363 9.2579 9.4594 10.1572 10.2642 20.9983 21.4364 22.0553 22.5801 22.9563 23.1837 23.3946 24.0111 24.0146 24.1201 24.6083 24.9714 25.3682 25.6001 25.9525 26.1494 26.8671 27.2623 27.4936 27.6488 28.3410 28.6102 28.9219 29.0174 29.2479 29.9133 30.5598 30.8712 31.0894 31.4035 31.9935 32.3674 32.5078 32.7258 33.0934 33.3434 33.5768 33.9113 34.2196 34.9743 35.5984 36.8598 37.9011 38.6970 39.2585 39.7556 45.5839 46.6854 46.7323 47.5057 47.8049 47.8640 47.8740 47.9010 47.9537 48.1081 48.1385 48.1740 48.2214 48.2468 48.3535 48.4164 48.4624 48.4765 48.6338 48.7756 48.9209 49.1979 49.7208 49.7367 50.2532 50.9960 52.0727 52.2178 52.7708 53.2830 53.3614 53.4951 53.9045 54.0683 54.5228 66.1727 67.8635 68.5831 68.8906 69.3961 69.7501 69.8199 70.2479 72.4885 72.8630 73.0204 73.4842 73.9680 74.1766 74.8813 75.0850 75.4859 78.5375 78.6885 686.0917 689.3194 691.5467 691.6774 693.9686 695.0750 695.5406 695.8970 698.1619 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 -0.895189 0.470997 0.475071 0.505553 0.476613 0.479179 -0.902489 0.457674 -0.905403 0.507423 0.460141 0.509307 -0.889762 0.479674 -0.900848 0.476417 -0.890066 0.482026 -0.894448 0.481894 0.483707 -0.926963 0.458711 0.458957 -0.899973 0.481111 0.479974 0.480712 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 8.8952 0.5290 0.5249 0.4944 0.5234 0.5208 8.9025 0.5423 8.9054 0.4926 0.5399 0.4907 8.8898 0.5203 8.9008 0.5236 8.8901 0.5180 8.8944 0.5181 0.5163 8.9270 0.5413 0.5410 8.9000 0.5189 0.5200 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 -0.8952 0.4710 0.4751 0.5056 0.4766 0.4792 -0.9025 0.4577 -0.9054 0.5074 0.4601 0.5093 -0.8898 0.4797 -0.9008 0.4764 -0.8901 0.4820 -0.8944 0.4819 0.4837 -0.9270 0.4587 0.4590 -0.9000 0.4811 0.4800 0.4807 1.6947 0.8013 0.7605 0.7716 0.7586 0.7562 1.6483 0.7980 1.6791 0.7687 0.8005 0.7660 1.7083 0.7888 1.6721 0.7583 1.7116 0.7879 1.7002 0.7540 0.7870 1.6285 0.8098 0.8081 1.6967 0.7546 0.7962 0.7920 1.6947 0.8013 0.7605 0.7716 0.7586 0.7562 1.6483 0.7979 1.6791 0.7687 0.8005 0.7660 1.7083 0.7888 1.6721 0.7583 1.7116 0.7879 1.7002 0.7540 0.7870 1.6285 0.8098 0.8081 1.6967 0.7546 0.7962 0.7920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6365 0.7578 0.1544 0.1100 0.1626 0.5259 0.2443 0.7567 0.7546 0.7334 0.7176 0.5510 0.5420 0.2172 0.2212 0.6444 0.1167 0.1533 0.1400 0.7582 0.6365 0.6288 0.1509 0.7514 0.6315 0.6939 0.6980 0.1927 0.7516 0.5999 0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 22 12 27 13 16 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011537574 -686.980855114668 0.21680 0.60489 0.82169 -2.20421 0.36860 -1.83561 0.47501 0.47997 0.95498 2.22635 5.65893 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:-2.3299,-1.2307,-.6389;-2.5347,-.3245,-.3079;-3.1733,-1.6852,-.7321;2.0516,1.1112,.6282;1.9999,-2.6498,-.8767;-.5944,-2.6644,1.637;-2.5649,1.3007,.3032;-2.0783,1.1688,1.1278;1.2473,1.7426,.8016;.6173,1.2752,1.4611;-1.9042,1.6916,-.2894;.7215,1.8359,-.0787;1.6338,-1.7815,-.6784;.9456,-1.9279,.0084;3.1503,.154,.3803;3.7119,.5071,-.3195;-.4094,-1.8751,1.117;-1.1761,-1.7625,.5043;-.4061,.5358,2.3125;-.1628,.4983,3.2441;-.401,-.3952,1.9845;-.2232,-.5089,-2.3879;.4922,-.9822,-1.9243;-1.0322,-.8334,-1.9536;-.1632,1.8936,-1.2899;.1094,2.5531,-1.9374;-.1485,1.0108,-1.7553;2.6849,-.6186,-.0241; 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 639.9762999352 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 2.515e-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 0.011 sec Total time needed 0.017 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:-2.3299,-1.2307,-.6389;-2.5347,-.3245,-.3079;-3.1733,-1.6852,-.7321;2.0516,1.1112,.6282;1.9999,-2.6498,-.8767;-.5944,-2.6644,1.637;-2.5649,1.3007,.3032;-2.0783,1.1688,1.1278;1.2473,1.7426,.8016;.6173,1.2752,1.4611;-1.9042,1.6916,-.2894;.7215,1.8359,-.0787;1.6338,-1.7815,-.6784;.9456,-1.9279,.0084;3.1503,.154,.3803;3.7119,.5071,-.3195;-.4094,-1.8751,1.117;-1.1761,-1.7625,.5043;-.4061,.5358,2.3125;-.1628,.4983,3.2441;-.401,-.3952,1.9845;-.2232,-.5089,-2.3879;.4922,-.9822,-1.9243;-1.0322,-.8334,-1.9536;-.1632,1.8936,-1.2899;.1094,2.5531,-1.9374;-.1485,1.0108,-1.7553;2.6849,-.6186,-.0241; 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 1981 GEPOL Volume 1041.0093 GEPOL Surface-area 806.1231 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05462943 639.97629994 -1327.03092937 -2207.21783073 880.18690136 -0.13791614 -1369.64584497 682.59121554 2.00653893 45.000021919350 45.000021919350 90.000043838699 -45.131040417919 -4.031024679080 -49.162065096999 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 -531.4769 -530.7355 -530.6924 -530.6683 -530.6309 -530.6049 -530.4838 -530.3441 -530.1518 -31.9833 -30.8977 -30.7451 -30.7060 -30.4461 -30.3400 -30.1866 -30.1034 -29.8238 -17.2724 -17.1522 -16.7573 -16.5286 -16.5003 -16.4407 -16.2934 -16.0792 -15.9369 -15.8410 -13.8866 -13.5250 -13.0416 -12.8784 -12.7054 -12.3715 -12.2660 -12.1267 -11.6361 -10.7125 -10.5987 -10.5468 -10.4962 -10.3742 -10.3230 -10.2089 -10.1048 2.5610 3.8890 4.0794 4.2070 4.8455 5.1488 5.8152 6.2963 6.8764 7.4413 7.9129 8.1708 8.6848 8.8669 9.0349 9.2584 9.4590 10.1618 10.2628 20.9884 21.4419 22.0479 22.5807 22.9571 23.1910 23.3979 24.0083 24.0154 24.1196 24.6082 24.9755 25.3687 25.5992 25.9539 26.1495 26.8692 27.2575 27.4961 27.6414 28.3340 28.6101 28.9248 29.0096 29.2504 29.9067 30.5626 30.8804 31.0855 31.4039 31.9940 32.3749 32.5114 32.7284 33.0897 33.3402 33.5781 33.9066 34.2172 34.9725 35.5987 36.8729 37.8898 38.7099 39.2685 39.7579 45.5894 46.6824 46.7347 47.5050 47.8042 47.8626 47.8708 47.8980 47.9530 48.1065 48.1375 48.1731 48.2214 48.2518 48.3536 48.4176 48.4658 48.4761 48.6340 48.7745 48.9312 49.2037 49.7185 49.7345 50.2552 50.9914 52.0684 52.2099 52.7737 53.2783 53.3564 53.4944 53.9010 54.0736 54.5151 66.1831 67.8645 68.5780 68.8904 69.3969 69.7404 69.8197 70.2465 72.4950 72.8726 73.0207 73.4782 73.9546 74.1751 74.8806 75.0846 75.4956 78.5498 78.6959 686.0946 689.3218 691.5412 691.6751 693.9781 695.0744 695.5429 695.9022 698.1664 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 -0.895261 0.470980 0.475053 0.505606 0.476606 0.479185 -0.902490 0.457548 -0.905504 0.507455 0.460309 0.509308 -0.889821 0.479740 -0.900812 0.476395 -0.890172 0.482147 -0.894503 0.481865 0.483766 -0.926987 0.458854 0.458894 -0.899979 0.481126 0.479963 0.480730 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 8.8953 0.5290 0.5249 0.4944 0.5234 0.5208 8.9025 0.5425 8.9055 0.4925 0.5397 0.4907 8.8898 0.5203 8.9008 0.5236 8.8902 0.5179 8.8945 0.5181 0.5162 8.9270 0.5411 0.5411 8.9000 0.5189 0.5200 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 -0.8953 0.4710 0.4751 0.5056 0.4766 0.4792 -0.9025 0.4575 -0.9055 0.5075 0.4603 0.5093 -0.8898 0.4797 -0.9008 0.4764 -0.8902 0.4821 -0.8945 0.4819 0.4838 -0.9270 0.4589 0.4589 -0.9000 0.4811 0.4800 0.4807 1.6945 0.8013 0.7605 0.7715 0.7586 0.7562 1.6483 0.7979 1.6790 0.7686 0.8005 0.7660 1.7083 0.7887 1.6721 0.7584 1.7116 0.7878 1.6999 0.7540 0.7870 1.6284 0.8097 0.8081 1.6968 0.7545 0.7963 0.7920 1.6945 0.8013 0.7605 0.7715 0.7586 0.7562 1.6483 0.7979 1.6790 0.7686 0.8005 0.7660 1.7083 0.7887 1.6721 0.7584 1.7116 0.7878 1.6999 0.7540 0.7870 1.6284 0.8097 0.8081 1.6968 0.7545 0.7963 0.7920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6365 0.7578 0.1545 0.1097 0.1627 0.5259 0.2442 0.7567 0.7546 0.7339 0.7171 0.5505 0.5423 0.2176 0.2209 0.6442 0.1171 0.1531 0.1401 0.7583 0.6367 0.6286 0.1510 0.7514 0.6314 0.6935 0.6982 0.1928 0.7516 0.5999 0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 22 12 27 13 16 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011538500 -686.980862344587 0.22045 0.60555 0.82600 -2.21552 0.36776 -1.84776 0.46915 0.48065 0.94979 2.23575 5.68283 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:-2.3299,-1.2307,-.6389;-2.5347,-.3245,-.3079;-3.1733,-1.6852,-.7321;2.0516,1.1112,.6282;1.9999,-2.6498,-.8767;-.5944,-2.6644,1.637;-2.5649,1.3007,.3032;-2.0783,1.1688,1.1278;1.2473,1.7426,.8016;.6173,1.2752,1.4611;-1.9042,1.6916,-.2894;.7215,1.8359,-.0787;1.6338,-1.7815,-.6784;.9456,-1.9279,.0084;3.1503,.154,.3803;3.7119,.5071,-.3195;-.4094,-1.8751,1.117;-1.1761,-1.7625,.5043;-.4061,.5358,2.3125;-.1628,.4983,3.2441;-.401,-.3952,1.9845;-.2232,-.5089,-2.3879;.4922,-.9822,-1.9243;-1.0322,-.8334,-1.9536;-.1632,1.8936,-1.2899;.1094,2.5531,-1.9374;-.1485,1.0108,-1.7553;2.6849,-.6186,-.0241; 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 639.9762999352 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 2.515e-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 0.020 sec Total time needed 0.027 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:-2.3299,-1.2307,-.6389;-2.5347,-.3245,-.3079;-3.1733,-1.6852,-.7321;2.0516,1.1112,.6282;1.9999,-2.6498,-.8767;-.5944,-2.6644,1.637;-2.5649,1.3007,.3032;-2.0783,1.1688,1.1278;1.2473,1.7426,.8016;.6173,1.2752,1.4611;-1.9042,1.6916,-.2894;.7215,1.8359,-.0787;1.6338,-1.7815,-.6784;.9456,-1.9279,.0084;3.1503,.154,.3803;3.7119,.5071,-.3195;-.4094,-1.8751,1.117;-1.1761,-1.7625,.5043;-.4061,.5358,2.3125;-.1628,.4983,3.2441;-.401,-.3952,1.9845;-.2232,-.5089,-2.3879;.4922,-.9822,-1.9243;-1.0322,-.8334,-1.9536;-.1632,1.8936,-1.2899;.1094,2.5531,-1.9374;-.1485,1.0108,-1.7553;2.6849,-.6186,-.0241; 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 1981 GEPOL Volume 1041.0093 GEPOL Surface-area 806.1231 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05466184 639.97629994 -1327.03096178 -2207.21793569 880.18697391 -0.13790683 -1369.64602561 682.59136377 2.00653876 45.000021950822 45.000021950822 90.000043901644 -45.131001462154 -4.031023956593 -49.162025418747 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 -531.4773 -530.7390 -530.6883 -530.6664 -530.6277 -530.6078 -530.4861 -530.3457 -530.1552 -31.9832 -30.8979 -30.7451 -30.7057 -30.4464 -30.3402 -30.1865 -30.1041 -29.8244 -17.2722 -17.1521 -16.7576 -16.5287 -16.4999 -16.4409 -16.2932 -16.0793 -15.9375 -15.8419 -13.8863 -13.5253 -13.0418 -12.8786 -12.7055 -12.3713 -12.2667 -12.1267 -11.6365 -10.7127 -10.5984 -10.5461 -10.4962 -10.3749 -10.3234 -10.2095 -10.1055 2.5610 3.8890 4.0796 4.2067 4.8457 5.1488 5.8150 6.2961 6.8765 7.4412 7.9127 8.1704 8.6847 8.8666 9.0348 9.2582 9.4588 10.1615 10.2632 20.9886 21.4419 22.0477 22.5806 22.9571 23.1910 23.3979 24.0084 24.0153 24.1196 24.6081 24.9754 25.3686 25.5990 25.9538 26.1498 26.8689 27.2574 27.4960 27.6414 28.3339 28.6098 28.9245 29.0093 29.2504 29.9065 30.5622 30.8798 31.0854 31.4039 31.9941 32.3749 32.5113 32.7281 33.0896 33.3407 33.5777 33.9068 34.2168 34.9724 35.5986 36.8727 37.8892 38.7098 39.2684 39.7578 45.5891 46.6824 46.7348 47.5052 47.8041 47.8626 47.8705 47.8979 47.9527 48.1066 48.1375 48.1728 48.2217 48.2515 48.3531 48.4179 48.4654 48.4760 48.6337 48.7740 48.9308 49.2035 49.7185 49.7344 50.2549 50.9914 52.0680 52.2098 52.7736 53.2783 53.3561 53.4948 53.9006 54.0734 54.5146 66.1827 67.8641 68.5775 68.8907 69.3967 69.7407 69.8195 70.2465 72.4948 72.8723 73.0207 73.4780 73.9540 74.1748 74.8806 75.0846 75.4960 78.5500 78.6962 686.0937 689.3221 691.5398 691.6750 693.9765 695.0740 695.5436 695.9014 698.1665 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 -0.895300 0.470980 0.475040 0.505599 0.476616 0.479177 -0.902477 0.457496 -0.905533 0.507448 0.460377 0.509346 -0.889863 0.479774 -0.900755 0.476359 -0.890187 0.482181 -0.894543 0.481856 0.483819 -0.927025 0.458929 0.458898 -0.899973 0.481104 0.479925 0.480733 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 8.8953 0.5290 0.5250 0.4944 0.5234 0.5208 8.9025 0.5425 8.9055 0.4926 0.5396 0.4907 8.8899 0.5202 8.9008 0.5236 8.8902 0.5178 8.8945 0.5181 0.5162 8.9270 0.5411 0.5411 8.9000 0.5189 0.5201 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 -0.8953 0.4710 0.4750 0.5056 0.4766 0.4792 -0.9025 0.4575 -0.9055 0.5074 0.4604 0.5093 -0.8899 0.4798 -0.9008 0.4764 -0.8902 0.4822 -0.8945 0.4819 0.4838 -0.9270 0.4589 0.4589 -0.9000 0.4811 0.4799 0.4807 1.6944 0.8013 0.7605 0.7715 0.7586 0.7562 1.6483 0.7980 1.6790 0.7686 0.8004 0.7659 1.7083 0.7887 1.6722 0.7584 1.7116 0.7878 1.6999 0.7540 0.7869 1.6284 0.8097 0.8081 1.6968 0.7545 0.7963 0.7919 1.6944 0.8013 0.7605 0.7715 0.7586 0.7562 1.6483 0.7980 1.6790 0.7686 0.8004 0.7659 1.7083 0.7887 1.6722 0.7584 1.7116 0.7878 1.6999 0.7540 0.7869 1.6284 0.8097 0.8081 1.6968 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