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:-2.4418,.9288,-1.0056;-2.2365,1.0942,-.0694;-3.268,1.3911,-1.1784;1.6385,1.5763,.7542;-1.5768,-1.886,.029;1.5022,-1.5654,-.3658;-.6869,-1.5004,1.681;.2425,-1.6172,1.391;.8116,2.1054,.4243;.0133,1.769,.9576;-.7784,-2.0066,2.4953;.6027,1.8426,-.5675;-1.8568,-1.8607,-.9016;-2.2244,-.9668,-1.0094;2.7504,.7631,1.3062;2.5282,-.1599,1.0345;1.8227,-1.6353,.5622;2.3461,-2.4429,.6073;-1.2543,1.1204,1.5869;-1.0528,.1645,1.7343;-1.5044,1.4885,2.4412;.6256,-1.2559,-1.8367;-.2853,-1.5459,-1.5892;.8591,-1.7518,-2.6289;.1498,1.4424,-1.895;-.8177,1.392,-1.7529;.4136,.4985,-1.981;3.5829,.9789,.8605; 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 640.8544962182 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 2.500e-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 0.017 sec Total time needed 0.024 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:-2.4418,.9288,-1.0056;-2.2365,1.0942,-.0694;-3.268,1.3911,-1.1784;1.6385,1.5763,.7542;-1.5768,-1.886,.029;1.5022,-1.5654,-.3658;-.6869,-1.5004,1.681;.2425,-1.6172,1.391;.8116,2.1054,.4243;.0133,1.769,.9576;-.7784,-2.0066,2.4953;.6027,1.8426,-.5675;-1.8568,-1.8607,-.9016;-2.2244,-.9668,-1.0094;2.7504,.7631,1.3062;2.5282,-.1599,1.0345;1.8227,-1.6353,.5622;2.3461,-2.4429,.6073;-1.2543,1.1204,1.5869;-1.0528,.1645,1.7343;-1.5044,1.4885,2.4412;.6256,-1.2559,-1.8367;-.2853,-1.5459,-1.5892;.8591,-1.7518,-2.6289;.1498,1.4424,-1.895;-.8177,1.392,-1.7529;.4136,.4985,-1.981;3.5829,.9789,.8605; 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 1976 GEPOL Volume 1038.2036 GEPOL Surface-area 804.4293 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05608198 640.85449622 -1327.91057819 -2209.19433427 881.28375607 -0.13613545 -1369.62978012 682.57369814 2.00656689 45.000083541999 45.000083541999 90.000167083997 -45.128522971515 -4.031193556912 -49.159716528428 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 -531.4102 -530.7758 -530.6695 -530.6175 -530.5998 -530.5854 -530.5761 -530.4704 -530.0893 -31.9157 -30.8793 -30.7643 -30.6950 -30.4471 -30.2973 -30.2151 -30.1419 -29.8162 -17.2465 -17.0021 -16.7465 -16.6411 -16.4218 -16.3512 -16.2803 -16.1367 -16.0388 -15.8136 -13.8158 -13.4635 -13.1515 -12.8169 -12.6768 -12.3617 -12.2988 -12.1765 -11.6642 -10.7293 -10.5512 -10.5027 -10.4396 -10.4250 -10.3625 -10.2925 -10.0490 2.5758 3.7634 4.1470 4.3325 4.8738 5.1409 5.9728 6.2370 7.1909 7.4672 7.8906 8.2458 8.6047 8.6839 8.9040 9.2497 9.3515 9.9846 10.2988 20.6134 21.3807 21.8770 22.5206 22.8383 23.2586 23.5301 23.8810 24.0540 24.2635 24.8136 25.2875 25.6061 26.0091 26.1008 26.3812 26.7219 27.1336 27.3838 27.5912 28.0331 28.2471 29.2624 29.3598 29.7858 30.1711 30.4255 30.8682 30.9006 31.5221 31.8376 32.1103 32.1953 32.2436 32.9108 33.1713 33.9304 34.0094 34.3404 35.3498 35.8033 37.4566 37.4916 38.2510 38.8982 39.7032 45.6734 46.8173 46.8884 47.2698 47.7821 47.8937 47.9351 47.9619 48.0072 48.0790 48.0955 48.1249 48.1950 48.3096 48.3292 48.3444 48.4114 48.4958 48.6235 48.7967 48.8981 49.2723 49.7131 49.8030 50.6473 51.0132 51.7813 52.3727 52.7941 53.2974 53.4427 53.6553 54.0959 54.5173 54.8881 66.9305 67.8598 68.3191 68.7054 69.1420 69.4044 69.7274 70.0583 72.4510 72.5710 72.8182 73.5892 73.8782 74.1317 74.4673 74.6523 74.8855 78.3116 78.6023 686.0525 689.0064 691.3978 692.1288 693.6140 694.8341 695.3888 695.7823 698.2381 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 -0.881796 0.471808 0.475712 0.505494 0.455313 0.481698 -0.889761 0.476993 -0.906730 0.505231 0.476632 0.502882 -0.925704 0.455132 -0.901742 0.482264 -0.888916 0.479304 -0.892411 0.486137 0.483906 -0.890824 0.469981 0.477251 -0.923910 0.467018 0.472574 0.476463 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 8.8818 0.5282 0.5243 0.4945 0.5447 0.5183 8.8898 0.5230 8.9067 0.4948 0.5234 0.4971 8.9257 0.5449 8.9017 0.5177 8.8889 0.5207 8.8924 0.5139 0.5161 8.8908 0.5300 0.5227 8.9239 0.5330 0.5274 0.5235 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 -0.8818 0.4718 0.4757 0.5055 0.4553 0.4817 -0.8898 0.4770 -0.9067 0.5052 0.4766 0.5029 -0.9257 0.4551 -0.9017 0.4823 -0.8889 0.4793 -0.8924 0.4861 0.4839 -0.8908 0.4700 0.4773 -0.9239 0.4670 0.4726 0.4765 1.7056 0.7900 0.7598 0.7715 0.8105 0.7876 1.7029 0.7916 1.6753 0.7708 0.7587 0.7720 1.6222 0.8116 1.6697 0.7890 1.7120 0.7562 1.7106 0.7852 0.7522 1.7072 0.8046 0.7579 1.6511 0.8027 0.7996 0.7589 1.7056 0.7900 0.7598 0.7715 0.8105 0.7876 1.7029 0.7916 1.6753 0.7708 0.7587 0.7720 1.6222 0.8116 1.6697 0.7890 1.7120 0.7562 1.7106 0.7852 0.7522 1.7072 0.8046 0.7579 1.6511 0.8027 0.7996 0.7589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6874 0.7578 0.1083 0.1223 0.5301 0.2403 0.1052 0.7060 0.6388 0.1454 0.6528 0.7568 0.1543 0.1355 0.5684 0.5146 0.2005 0.2583 0.7043 0.1715 0.6395 0.7580 0.1466 0.7542 0.6263 0.7497 0.6297 0.7562 0.1372 0.6802 0.6621 0 1 0 2 0 13 0 25 3 8 3 14 4 6 4 12 5 16 5 21 6 7 6 10 6 19 7 16 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011541797 -686.980728876354 0.12664 0.46546 0.59211 -1.63312 0.62232 -1.01080 1.09816 0.38786 1.48602 1.89224 4.80969 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:-2.4433,.9319,-1.0048;-2.2368,1.0974,-.069;-3.2687,1.3959,-1.1769;1.6385,1.5815,.7609;-1.577,-1.8854,.0255;1.501,-1.5647,-.3631;-.6894,-1.5026,1.682;.2402,-1.6204,1.3928;.8102,2.1062,.4287;.0127,1.7669,.9606;-.7818,-2.0069,2.4966;.605,1.8403,-.5632;-1.8501,-1.8537,-.9075;-2.2203,-.9598,-1.0085;2.7568,.7662,1.2987;2.5267,-.1566,1.0348;1.8199,-1.6344,.5657;2.3439,-2.4411,.611;-1.2551,1.1167,1.5883;-1.0548,.16,1.7342;-1.5083,1.4823,2.4428;.6306,-1.2573,-1.8347;-.2808,-1.5465,-1.5858;.8633,-1.7556,-2.6252;.1507,1.4395,-1.8943;-.8174,1.3884,-1.7565;.4144,.4963,-1.9813;3.5747,.9762,.8332; 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 640.9485188199 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 2.511e-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 0.009 sec Total time needed 0.014 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:-2.4433,.9319,-1.0048;-2.2368,1.0974,-.069;-3.2687,1.3959,-1.1769;1.6385,1.5815,.7609;-1.577,-1.8854,.0255;1.501,-1.5647,-.3631;-.6894,-1.5026,1.682;.2402,-1.6204,1.3928;.8102,2.1062,.4287;.0127,1.7669,.9606;-.7818,-2.0069,2.4966;.605,1.8403,-.5632;-1.8501,-1.8537,-.9075;-2.2203,-.9598,-1.0085;2.7568,.7662,1.2987;2.5267,-.1566,1.0348;1.8199,-1.6344,.5657;2.3439,-2.4411,.611;-1.2551,1.1167,1.5883;-1.0548,.16,1.7342;-1.5083,1.4823,2.4428;.6306,-1.2573,-1.8347;-.2808,-1.5465,-1.5858;.8633,-1.7556,-2.6252;.1507,1.4395,-1.8943;-.8174,1.3884,-1.7565;.4144,.4963,-1.9813;3.5747,.9762,.8332; 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 1974 GEPOL Volume 1037.8499 GEPOL Surface-area 804.1111 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05617619 640.94851882 -1328.00469501 -2209.36035973 881.35566472 -0.13608498 -1369.63713602 682.58095982 2.00655632 45.000088949102 45.000088949102 90.000177898204 -45.129735315384 -4.031329776882 -49.161065092266 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 -531.4252 -530.7708 -530.6630 -530.5959 -530.5934 -530.5808 -530.5754 -530.4632 -530.0983 -31.9246 -30.8816 -30.7680 -30.6956 -30.4550 -30.2952 -30.2180 -30.1496 -29.8161 -17.2513 -17.0068 -16.7466 -16.6395 -16.4331 -16.3519 -16.2822 -16.1336 -16.0354 -15.8077 -13.8179 -13.4712 -13.1498 -12.8197 -12.6852 -12.3686 -12.2993 -12.1821 -11.6647 -10.7283 -10.5488 -10.5019 -10.4376 -10.4269 -10.3602 -10.2910 -10.0521 2.5795 3.7693 4.1544 4.3478 4.8772 5.1546 5.9770 6.2383 7.1922 7.4736 7.8917 8.2558 8.6083 8.6850 8.9177 9.2540 9.3681 9.9817 10.2804 20.6246 21.3840 21.8655 22.5158 22.8380 23.2620 23.5251 23.8740 24.0548 24.2698 24.8101 25.3028 25.6135 26.0201 26.1074 26.3786 26.7307 27.1406 27.3893 27.5888 28.0626 28.2619 29.2692 29.3594 29.7753 30.1781 30.4400 30.8891 30.9260 31.5285 31.8429 32.1025 32.2148 32.2653 32.9180 33.1887 33.9274 34.0422 34.3307 35.3600 35.8013 37.4525 37.4686 38.2631 38.9117 39.6952 45.6718 46.8045 46.8848 47.2726 47.7805 47.8987 47.9339 47.9630 48.0042 48.0709 48.0884 48.1225 48.1940 48.3115 48.3303 48.3445 48.4121 48.4929 48.6187 48.7946 48.8889 49.2508 49.6955 49.7904 50.6456 51.0160 51.7865 52.3749 52.7949 53.3022 53.4233 53.6455 54.0871 54.5159 54.8764 66.9320 67.8845 68.3261 68.7209 69.2166 69.4391 69.7782 70.0833 72.4515 72.6034 72.8284 73.6127 73.8819 74.1769 74.4729 74.7023 74.9121 78.3153 78.5163 686.0555 689.0334 691.3904 692.1412 693.6304 694.8534 695.3925 695.8011 698.2131 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 -0.881827 0.471804 0.475751 0.505637 0.455458 0.481710 -0.889848 0.477026 -0.906202 0.505418 0.476585 0.502779 -0.925318 0.455351 -0.901217 0.482008 -0.889131 0.479157 -0.892643 0.486158 0.483780 -0.891431 0.470393 0.477080 -0.923925 0.466849 0.472451 0.476147 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 8.8818 0.5282 0.5242 0.4944 0.5445 0.5183 8.8898 0.5230 8.9062 0.4946 0.5234 0.4972 8.9253 0.5446 8.9012 0.5180 8.8891 0.5208 8.8926 0.5138 0.5162 8.8914 0.5296 0.5229 8.9239 0.5332 0.5275 0.5239 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 -0.8818 0.4718 0.4758 0.5056 0.4555 0.4817 -0.8898 0.4770 -0.9062 0.5054 0.4766 0.5028 -0.9253 0.4554 -0.9012 0.4820 -0.8891 0.4792 -0.8926 0.4862 0.4838 -0.8914 0.4704 0.4771 -0.9239 0.4668 0.4725 0.4761 1.7055 0.7900 0.7598 0.7715 0.8101 0.7877 1.7027 0.7916 1.6763 0.7707 0.7587 0.7722 1.6231 0.8115 1.6706 0.7895 1.7118 0.7563 1.7103 0.7852 0.7524 1.7066 0.8041 0.7581 1.6509 0.8027 0.7998 0.7590 1.7055 0.7900 0.7598 0.7715 0.8101 0.7877 1.7027 0.7916 1.6763 0.7707 0.7587 0.7722 1.6231 0.8115 1.6706 0.7895 1.7118 0.7563 1.7103 0.7852 0.7524 1.7066 0.8041 0.7581 1.6509 0.8027 0.7998 0.7590 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6874 0.7577 0.1088 0.1218 0.5304 0.2401 0.1047 0.7062 0.6381 0.1460 0.6526 0.7568 0.1549 0.1357 0.5682 0.5156 0.2005 0.2573 0.7037 0.1726 0.6401 0.7583 0.1466 0.7544 0.6258 0.7499 0.6281 0.7563 0.1372 0.6808 0.6622 0 1 0 2 0 13 0 25 3 8 3 14 4 6 4 12 5 16 5 21 6 7 6 10 6 19 7 16 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011546269 -686.980802030420 0.10082 0.46104 0.56185 -1.64599 0.62323 -1.02275 1.09816 0.39042 1.48857 1.89144 4.80767 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:-2.4462,.9381,-1.0023;-2.2382,1.1032,-.0668;-3.2704,1.4045,-1.1736;1.635,1.5776,.7607;-1.5752,-1.8803,.0173;1.4977,-1.5644,-.355;-.6958,-1.5082,1.6847;.2351,-1.6255,1.3984;.807,2.1066,.4365;.01,1.7628,.9658;-.7899,-2.009,2.5007;.6021,1.849,-.5568;-1.8372,-1.8402,-.9191;-2.2069,-.9446,-1.0132;2.7688,.772,1.2829;2.5269,-.1509,1.0321;1.8135,-1.6332,.5755;2.3394,-2.4382,.6215;-1.2571,1.1079,1.5912;-1.0582,.1498,1.7341;-1.5156,1.4687,2.4462;.6406,-1.2619,-1.8281;-.2761,-1.5427,-1.5828;.873,-1.7648,-2.6154;.1543,1.4344,-1.893;-.8138,1.3823,-1.7571;.4199,.4917,-1.975;3.562,.9759,.7779; 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 641.1567538358 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 2.513e-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 0.016 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:-2.4462,.9381,-1.0023;-2.2382,1.1032,-.0668;-3.2704,1.4045,-1.1736;1.635,1.5776,.7607;-1.5752,-1.8803,.0173;1.4977,-1.5644,-.355;-.6958,-1.5082,1.6847;.2351,-1.6255,1.3984;.807,2.1066,.4365;.01,1.7628,.9658;-.7899,-2.009,2.5007;.6021,1.849,-.5568;-1.8372,-1.8402,-.9191;-2.2069,-.9446,-1.0132;2.7688,.772,1.2829;2.5269,-.1509,1.0321;1.8135,-1.6332,.5755;2.3394,-2.4382,.6215;-1.2571,1.1079,1.5912;-1.0582,.1498,1.7341;-1.5156,1.4687,2.4462;.6406,-1.2619,-1.8281;-.2761,-1.5427,-1.5828;.873,-1.7648,-2.6154;.1543,1.4344,-1.893;-.8138,1.3823,-1.7571;.4199,.4917,-1.975;3.562,.9759,.7779; 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 1974 GEPOL Volume 1037.5129 GEPOL Surface-area 803.5813 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.05638600 641.15675384 -1328.21313984 -2209.73266969 881.51952985 -0.13634367 -1369.64370952 682.58732351 2.00654724 45.000094601977 45.000094601977 90.000189203955 -45.130468503507 -4.031503249007 -49.161971752514 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 -531.4438 -530.7648 -530.6567 -530.6053 -530.5816 -530.5787 -530.5753 -530.4574 -530.1156 -31.9417 -30.8841 -30.7715 -30.6939 -30.4630 -30.2891 -30.2216 -30.1579 -29.8157 -17.2560 -17.0172 -16.7449 -16.6352 -16.4338 -16.3543 -16.2853 -16.1281 -16.0298 -15.8050 -13.8193 -13.4791 -13.1465 -12.8267 -12.6993 -12.3851 -12.3003 -12.1937 -11.6646 -10.7288 -10.5493 -10.5049 -10.4346 -10.4277 -10.3588 -10.2857 -10.0592 2.5820 3.7727 4.1627 4.3521 4.8815 5.1629 5.9779 6.2424 7.1887 7.4830 7.8974 8.2726 8.6106 8.6948 8.9384 9.2598 9.4070 9.9820 10.2550 20.6474 21.3926 21.8443 22.5108 22.8358 23.2694 23.5261 23.8607 24.0620 24.2830 24.7864 25.3154 25.6386 26.0197 26.1074 26.3700 26.7362 27.1395 27.3910 27.5958 28.0911 28.2803 29.2779 29.3669 29.7442 30.1811 30.4480 30.9326 30.9736 31.5425 31.8446 32.0912 32.2376 32.2831 32.9331 33.2188 33.9079 34.1128 34.3152 35.3885 35.8201 37.4402 37.4533 38.3010 38.9510 39.6782 45.6910 46.7870 46.8668 47.2645 47.7762 47.9076 47.9351 47.9662 48.0009 48.0535 48.0893 48.1218 48.1948 48.3129 48.3297 48.3481 48.4170 48.4975 48.6170 48.7855 48.8609 49.2185 49.6687 49.7637 50.6552 51.0171 51.7887 52.3823 52.7964 53.2946 53.3999 53.6270 54.0967 54.5222 54.8766 66.9406 67.9159 68.3225 68.7477 69.2520 69.4704 69.8608 70.1162 72.4504 72.6465 72.8607 73.6462 73.8828 74.2821 74.4835 74.7891 74.9578 78.2891 78.4362 686.0668 689.0662 691.3775 692.1735 693.6924 694.8905 695.3963 695.8667 698.1848 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 -0.881962 0.471863 0.475909 0.505546 0.455745 0.481782 -0.890132 0.477178 -0.905306 0.505784 0.476615 0.502674 -0.924768 0.455942 -0.900700 0.481794 -0.889597 0.478906 -0.893074 0.486214 0.483538 -0.892634 0.471162 0.476778 -0.924012 0.466561 0.472056 0.476138 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 8.8820 0.5281 0.5241 0.4945 0.5443 0.5182 8.8901 0.5228 8.9053 0.4942 0.5234 0.4973 8.9248 0.5441 8.9007 0.5182 8.8896 0.5211 8.8931 0.5138 0.5165 8.8926 0.5288 0.5232 8.9240 0.5334 0.5279 0.5239 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 -0.8820 0.4719 0.4759 0.5055 0.4557 0.4818 -0.8901 0.4772 -0.9053 0.5058 0.4766 0.5027 -0.9248 0.4559 -0.9007 0.4818 -0.8896 0.4789 -0.8931 0.4862 0.4835 -0.8926 0.4712 0.4768 -0.9240 0.4666 0.4721 0.4761 1.7054 0.7900 0.7596 0.7717 0.8096 0.7877 1.7024 0.7915 1.6779 0.7705 0.7587 0.7728 1.6247 0.8111 1.6718 0.7898 1.7113 0.7565 1.7097 0.7852 0.7526 1.7053 0.8032 0.7584 1.6506 0.8028 0.8003 0.7589 1.7054 0.7900 0.7596 0.7717 0.8096 0.7877 1.7024 0.7915 1.6779 0.7705 0.7587 0.7728 1.6247 0.8111 1.6718 0.7898 1.7113 0.7565 1.7097 0.7852 0.7526 1.7053 0.8032 0.7584 1.6506 0.8028 0.8003 0.7589 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6873 0.7576 0.1099 0.1209 0.5302 0.2406 0.1039 0.7065 0.6367 0.1474 0.6519 0.7567 0.1560 0.1364 0.5678 0.5178 0.2007 0.2558 0.7022 0.1750 0.6408 0.7585 0.1465 0.7546 0.6246 0.7501 0.6248 0.7565 0.1373 0.6817 0.6626 0 1 0 2 0 13 0 25 3 8 3 14 4 6 4 12 5 16 5 21 6 7 6 10 6 19 7 16 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011560107 -686.980916128787 0.05534 0.45151 0.50685 -1.65345 0.62372 -1.02972 1.08405 0.39608 1.48012 1.87296 4.76069 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:-2.4477,.9461,-.9986;-2.2402,1.109,-.0626;-3.2721,1.4126,-1.1693;1.6341,1.5909,.7705;-1.5713,-1.8708,.0051;1.4915,-1.5665,-.3434;-.7052,-1.5158,1.6883;.2275,-1.6312,1.4061;.799,2.1065,.4432;.0056,1.7558,.9737;-.8018,-2.0132,2.5061;.6026,1.8355,-.5457;-1.8227,-1.8222,-.9339;-2.1908,-.9248,-1.0229;2.7834,.7784,1.2571;2.5278,-.1449,1.0214;1.804,-1.6324,.5893;2.3329,-2.4353,.6379;-1.2607,1.0964,1.5953;-1.0635,.1367,1.7348;-1.5241,1.4522,2.4509;.6527,-1.2652,-1.8187;-.2682,-1.541,-1.576;.8877,-1.7744,-2.6013;.1584,1.4315,-1.8922;-.8093,1.3802,-1.7572;.4245,.4892,-1.9736;3.5497,.9769,.7056; 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 641.4548060737 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 2.528e-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 0.020 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:-2.4477,.9461,-.9986;-2.2402,1.109,-.0626;-3.2721,1.4126,-1.1693;1.6341,1.5909,.7705;-1.5713,-1.8708,.0051;1.4915,-1.5665,-.3434;-.7052,-1.5158,1.6883;.2275,-1.6312,1.4061;.799,2.1065,.4432;.0056,1.7558,.9737;-.8018,-2.0132,2.5061;.6026,1.8355,-.5457;-1.8227,-1.8222,-.9339;-2.1908,-.9248,-1.0229;2.7834,.7784,1.2571;2.5278,-.1449,1.0214;1.804,-1.6324,.5893;2.3329,-2.4353,.6379;-1.2607,1.0964,1.5953;-1.0635,.1367,1.7348;-1.5241,1.4522,2.4509;.6527,-1.2652,-1.8187;-.2682,-1.541,-1.576;.8877,-1.7744,-2.6013;.1584,1.4315,-1.8922;-.8093,1.3802,-1.7572;.4245,.4892,-1.9736;3.5497,.9769,.7056; 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 1973 GEPOL Volume 1037.3409 GEPOL Surface-area 803.2040 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05662938 641.45480607 -1328.51143545 -2210.29482926 881.78339381 -0.13670995 -1369.64064545 682.58401608 2.00655247 45.000112789730 45.000112789730 90.000225579459 -45.129828335649 -4.031636209212 -49.161464544861 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 -531.4652 -530.7584 -530.6530 -530.6295 -530.5791 -530.5762 -530.5678 -530.4549 -530.1321 -31.9618 -30.8849 -30.7661 -30.6884 -30.4605 -30.2795 -30.2218 -30.1601 -29.8136 -17.2553 -17.0316 -16.7432 -16.6309 -16.4077 -16.3573 -16.2860 -16.1184 -16.0287 -15.8105 -13.8176 -13.4854 -13.1454 -12.8303 -12.7104 -12.4011 -12.2985 -12.2022 -11.6642 -10.7274 -10.5436 -10.5033 -10.4350 -10.4259 -10.3590 -10.2831 -10.0667 2.5830 3.7725 4.1686 4.3364 4.8854 5.1579 5.9810 6.2480 7.1723 7.4912 7.9021 8.2896 8.6126 8.7014 8.9582 9.2772 9.4458 9.9846 10.2206 20.6765 21.4123 21.8060 22.5055 22.8253 23.2663 23.5279 23.8625 24.0500 24.2929 24.7558 25.3102 25.6551 26.0008 26.0980 26.3569 26.7227 27.1607 27.3774 27.5948 28.1069 28.3162 29.2806 29.3631 29.7103 30.1829 30.4424 30.9836 31.0298 31.5586 31.8441 32.0681 32.2319 32.2909 32.9399 33.2564 33.8823 34.1674 34.3290 35.4345 35.8099 37.4482 37.4668 38.3255 38.9777 39.7124 45.6823 46.7595 46.8525 47.2723 47.7808 47.9145 47.9397 47.9723 48.0031 48.0484 48.0899 48.1262 48.1962 48.3195 48.3368 48.3519 48.4273 48.4936 48.6132 48.7744 48.8570 49.1913 49.6398 49.7398 50.6513 50.9998 51.7954 52.3930 52.8053 53.2979 53.3721 53.5929 54.0882 54.5266 54.8649 66.9526 67.9352 68.2990 68.7600 69.1899 69.5051 69.9393 70.1374 72.4181 72.7049 72.8876 73.6819 73.8896 74.3828 74.4783 74.8582 75.0208 78.1687 78.4267 686.0682 689.0960 691.3854 692.2037 693.7486 694.9318 695.4019 695.9287 698.1678 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 -0.882133 0.471986 0.476088 0.505635 0.456088 0.481882 -0.890565 0.477412 -0.904131 0.506262 0.476728 0.502010 -0.924303 0.456716 -0.900492 0.481266 -0.890096 0.478696 -0.893580 0.486342 0.483302 -0.894023 0.472053 0.476388 -0.923781 0.466339 0.471765 0.476147 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 8.8821 0.5280 0.5239 0.4944 0.5439 0.5181 8.8906 0.5226 8.9041 0.4937 0.5233 0.4980 8.9243 0.5433 8.9005 0.5187 8.8901 0.5213 8.8936 0.5137 0.5167 8.8940 0.5279 0.5236 8.9238 0.5337 0.5282 0.5239 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 -0.8821 0.4720 0.4761 0.5056 0.4561 0.4819 -0.8906 0.4774 -0.9041 0.5063 0.4767 0.5020 -0.9243 0.4567 -0.9005 0.4813 -0.8901 0.4787 -0.8936 0.4863 0.4833 -0.8940 0.4721 0.4764 -0.9238 0.4663 0.4718 0.4761 1.7053 0.7899 0.7595 0.7720 0.8090 0.7877 1.7019 0.7913 1.6796 0.7702 0.7586 0.7738 1.6263 0.8107 1.6725 0.7905 1.7109 0.7567 1.7091 0.7852 0.7528 1.7038 0.8021 0.7588 1.6505 0.8028 0.8006 0.7588 1.7053 0.7899 0.7595 0.7720 0.8090 0.7877 1.7019 0.7913 1.6796 0.7702 0.7586 0.7738 1.6263 0.8107 1.6725 0.7905 1.7109 0.7567 1.7091 0.7852 0.7528 1.7038 0.8021 0.7588 1.6505 0.8028 0.8006 0.7588 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6870 0.7574 0.1115 0.1198 0.5310 0.2403 0.1031 0.7067 0.6347 0.1493 0.6508 0.7566 0.1575 0.1373 0.5670 0.5198 0.2011 0.2547 0.7001 0.1778 0.6413 0.7585 0.1467 0.7548 0.6230 0.7503 0.6207 0.7568 0.1372 0.6828 0.6630 0 1 0 2 0 13 0 25 3 8 3 14 4 6 4 12 5 16 5 21 6 7 6 10 6 19 7 16 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011578040 -686.981002784071 0.02054 0.43590 0.45644 -1.67400 0.62404 -1.04997 1.08230 0.40319 1.48548 1.87548 4.76710 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:-2.4465,.948,-.997;-2.2403,1.1091,-.0604;-3.2722,1.4122,-1.1676;1.6329,1.5859,.7627;-1.5711,-1.8673,.0014;1.4899,-1.5671,-.3381;-.7088,-1.5185,1.689;.2247,-1.6328,1.4087;.7965,2.1056,.4456;.0042,1.7516,.9762;-.8068,-2.0159,2.5071;.5975,1.8446,-.5444;-1.8203,-1.8167,-.9376;-2.1885,-.9195,-1.0272;2.7879,.7798,1.2455;2.5332,-.1454,1.0162;1.8017,-1.6319,.5952;2.3304,-2.4351,.6456;-1.262,1.0928,1.5966;-1.0662,.1325,1.7355;-1.5252,1.4484,2.4523;.6565,-1.2651,-1.8142;-.2656,-1.5403,-1.574;.8941,-1.7755,-2.5955;.1589,1.4321,-1.8915;-.809,1.3802,-1.7594;.4275,.49,-1.9702;3.5505,.9781,.6902; 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 641.5984383493 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 2.521e-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 0.016 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:-2.4465,.948,-.997;-2.2403,1.1091,-.0604;-3.2722,1.4122,-1.1676;1.6329,1.5859,.7627;-1.5711,-1.8673,.0014;1.4899,-1.5671,-.3381;-.7088,-1.5185,1.689;.2247,-1.6328,1.4087;.7965,2.1056,.4456;.0042,1.7516,.9762;-.8068,-2.0159,2.5071;.5975,1.8446,-.5444;-1.8203,-1.8167,-.9376;-2.1885,-.9195,-1.0272;2.7879,.7798,1.2455;2.5332,-.1454,1.0162;1.8017,-1.6319,.5952;2.3304,-2.4351,.6456;-1.262,1.0928,1.5966;-1.0662,.1325,1.7355;-1.5252,1.4484,2.4523;.6565,-1.2651,-1.8142;-.2656,-1.5403,-1.574;.8941,-1.7755,-2.5955;.1589,1.4321,-1.8915;-.809,1.3802,-1.7594;.4275,.49,-1.9702;3.5505,.9781,.6902; 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 1974 GEPOL Volume 1037.2915 GEPOL Surface-area 802.9844 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.05667148 641.59843835 -1328.65510983 -2210.58396445 881.92885463 -0.13658697 -1369.64073218 682.58406070 2.00655247 45.000109981115 45.000109981115 90.000219962229 -45.130026738035 -4.031738811206 -49.161765549241 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 -531.4785 -530.7554 -530.6466 -530.6227 -530.5786 -530.5756 -530.5544 -530.4473 -530.1377 -31.9688 -30.8828 -30.7661 -30.6843 -30.4603 -30.2746 -30.2203 -30.1577 -29.8122 -17.2603 -17.0410 -16.7421 -16.6309 -16.4130 -16.3572 -16.2852 -16.1154 -16.0283 -15.8206 -13.8181 -13.4807 -13.1420 -12.8298 -12.7078 -12.4018 -12.2961 -12.2002 -11.6613 -10.7286 -10.5446 -10.5000 -10.4336 -10.4227 -10.3551 -10.2786 -10.0691 2.5852 3.7744 4.1702 4.3395 4.8868 5.1591 5.9826 6.2506 7.1723 7.4944 7.9059 8.2947 8.6166 8.7064 8.9616 9.2819 9.4581 9.9913 10.2226 20.6914 21.4094 21.7899 22.5088 22.8252 23.2699 23.5344 23.8656 24.0549 24.2977 24.7444 25.3036 25.6519 25.9902 26.0902 26.3570 26.7192 27.1515 27.3727 27.5901 28.1046 28.3136 29.2815 29.3713 29.7127 30.1795 30.4392 31.0005 31.0415 31.5621 31.8392 32.0649 32.2398 32.2982 32.9370 33.2705 33.8813 34.1763 34.3301 35.4388 35.8230 37.4435 37.4583 38.3508 38.9853 39.6849 45.6972 46.7548 46.8441 47.2720 47.7866 47.9161 47.9436 47.9750 48.0048 48.0500 48.0960 48.1281 48.1965 48.3221 48.3371 48.3560 48.4317 48.5019 48.6162 48.7709 48.8508 49.1889 49.6442 49.7386 50.6545 51.0045 51.7963 52.3939 52.8029 53.2838 53.3735 53.5826 54.0989 54.5291 54.8576 66.9569 67.9479 68.3122 68.7566 69.2068 69.5129 69.9496 70.1387 72.4286 72.7177 72.8986 73.7052 73.9039 74.3876 74.4696 74.8729 75.0412 78.1782 78.4608 686.0768 689.1023 691.3907 692.2083 693.7699 694.9436 695.4035 695.9490 698.1620 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 -0.882232 0.472063 0.476119 0.505731 0.456181 0.481861 -0.890615 0.477399 -0.904321 0.506469 0.476755 0.502013 -0.924519 0.456979 -0.900419 0.481320 -0.890069 0.478628 -0.893587 0.486417 0.483285 -0.894023 0.472192 0.476254 -0.923823 0.466389 0.471556 0.475995 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 8.8822 0.5279 0.5239 0.4943 0.5438 0.5181 8.8906 0.5226 8.9043 0.4935 0.5232 0.4980 8.9245 0.5430 8.9004 0.5187 8.8901 0.5214 8.8936 0.5136 0.5167 8.8940 0.5278 0.5237 8.9238 0.5336 0.5284 0.5240 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 -0.8822 0.4721 0.4761 0.5057 0.4562 0.4819 -0.8906 0.4774 -0.9043 0.5065 0.4768 0.5020 -0.9245 0.4570 -0.9004 0.4813 -0.8901 0.4786 -0.8936 0.4864 0.4833 -0.8940 0.4722 0.4763 -0.9238 0.4664 0.4716 0.4760 1.7053 0.7898 0.7595 0.7718 0.8089 0.7877 1.7018 0.7914 1.6793 0.7700 0.7586 0.7741 1.6262 0.8106 1.6724 0.7904 1.7111 0.7568 1.7092 0.7851 0.7528 1.7038 0.8019 0.7589 1.6504 0.8027 0.8009 0.7589 1.7053 0.7898 0.7595 0.7718 0.8089 0.7877 1.7018 0.7914 1.6793 0.7700 0.7586 0.7741 1.6262 0.8106 1.6724 0.7904 1.7111 0.7568 1.7092 0.7851 0.7528 1.7038 0.8019 0.7589 1.6504 0.8027 0.8009 0.7589 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6868 0.7573 0.1120 0.1195 0.5307 0.2404 0.1029 0.7067 0.6341 0.1498 0.6505 0.7566 0.1580 0.1376 0.5664 0.5205 0.2015 0.2542 0.6994 0.1782 0.6411 0.7586 0.1469 0.7548 0.6226 0.7503 0.6201 0.7569 0.1371 0.6830 0.6632 0 1 0 2 0 13 0 25 3 8 3 14 4 6 4 12 5 16 5 21 6 7 6 10 6 19 7 16 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011582222 -686.980997678471 0.01349 0.43262 0.44611 -1.68118 0.62305 -1.05813 1.07811 0.40601 1.48411 1.87650 4.76968 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:-2.4453,.9521,-.9929;-2.2384,1.111,-.0557;-3.2729,1.4133,-1.1622;1.6313,1.5835,.7556;-1.574,-1.8622,-.0088;1.4869,-1.5663,-.3211;-.7215,-1.528,1.6913;.2142,-1.6399,1.4163;.7891,2.1022,.4519;-.0013,1.7422,.9832;-.8233,-2.0235,2.5106;.5906,1.849,-.538;-1.8117,-1.8014,-.9496;-2.1795,-.9035,-1.0375;2.8043,.7857,1.2109;2.5409,-.1424,1.0008;1.793,-1.6304,.6149;2.3233,-2.4328,.6691;-1.2645,1.0812,1.6005;-1.0717,.1196,1.7375;-1.5304,1.4356,2.4558;.6706,-1.2641,-1.8;-.2584,-1.5298,-1.5705;.9144,-1.7794,-2.5764;.1614,1.4342,-1.8911;-.8062,1.3825,-1.7602;.4331,.4927,-1.9682;3.5486,.9785,.6285; 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 641.9167640487 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 2.520e-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 0.010 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:-2.4453,.9521,-.9929;-2.2384,1.111,-.0557;-3.2729,1.4133,-1.1622;1.6313,1.5835,.7556;-1.574,-1.8622,-.0088;1.4869,-1.5663,-.3211;-.7215,-1.528,1.6913;.2142,-1.6399,1.4163;.7891,2.1022,.4519;-.0013,1.7422,.9832;-.8233,-2.0235,2.5106;.5906,1.849,-.538;-1.8117,-1.8014,-.9496;-2.1795,-.9035,-1.0375;2.8043,.7857,1.2109;2.5409,-.1424,1.0008;1.793,-1.6304,.6149;2.3233,-2.4328,.6691;-1.2645,1.0812,1.6005;-1.0717,.1196,1.7375;-1.5304,1.4356,2.4558;.6706,-1.2641,-1.8;-.2584,-1.5298,-1.5705;.9144,-1.7794,-2.5764;.1614,1.4342,-1.8911;-.8062,1.3825,-1.7602;.4331,.4927,-1.9682;3.5486,.9785,.6285; 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 1976 GEPOL Volume 1037.3308 GEPOL Surface-area 802.6682 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.05688295 641.91676405 -1328.97364700 -2211.21226748 882.23862048 -0.13668118 -1369.63698708 682.58010413 2.00655861 45.000112008435 45.000112008435 90.000224016871 -45.129587261152 -4.031913218210 -49.161500479362 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 -531.4774 -530.7563 -530.6537 -530.6230 -530.5789 -530.5784 -530.5557 -530.4469 -530.1328 -31.9715 -30.8836 -30.7644 -30.6800 -30.4561 -30.2692 -30.2168 -30.1543 -29.8064 -17.2626 -17.0484 -16.7450 -16.6331 -16.4100 -16.3609 -16.2895 -16.1159 -16.0278 -15.8360 -13.8146 -13.4751 -13.1360 -12.8257 -12.7050 -12.4017 -12.2964 -12.2011 -11.6541 -10.7300 -10.5406 -10.4985 -10.4318 -10.4216 -10.3530 -10.2774 -10.0680 2.5875 3.7753 4.1718 4.3353 4.8889 5.1553 5.9851 6.2561 7.1609 7.5018 7.9137 8.3078 8.6243 8.7119 8.9648 9.2934 9.4861 10.0064 10.2077 20.7268 21.4113 21.7555 22.5067 22.8260 23.2786 23.5482 23.8738 24.0545 24.3052 24.7227 25.2827 25.6475 25.9591 26.0706 26.3560 26.7044 27.1482 27.3570 27.5731 28.1022 28.3258 29.2781 29.3813 29.7063 30.1701 30.4262 31.0405 31.0682 31.5766 31.8251 32.0417 32.2426 32.3192 32.9422 33.2975 33.8697 34.1997 34.3431 35.4652 35.8279 37.4271 37.4570 38.3957 39.0036 39.6733 45.7113 46.7455 46.8420 47.2760 47.7979 47.9160 47.9497 47.9783 48.0092 48.0516 48.1034 48.1348 48.1982 48.3246 48.3367 48.3647 48.4393 48.5087 48.6218 48.7655 48.8397 49.1818 49.6476 49.7441 50.6577 50.9982 51.8076 52.3899 52.7975 53.2608 53.3659 53.5458 54.0962 54.5224 54.8520 66.9742 67.9667 68.3151 68.7418 69.1847 69.5278 69.9812 70.1429 72.4439 72.7472 72.9218 73.7702 73.9240 74.3962 74.4276 74.9332 75.0972 78.1397 78.5018 686.0840 689.1151 691.3908 692.2338 693.8129 694.9746 695.4011 695.9874 698.1637 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 -0.882384 0.472291 0.476250 0.505654 0.456305 0.482149 -0.891068 0.477592 -0.904038 0.506962 0.476826 0.501707 -0.924660 0.457720 -0.900474 0.481148 -0.890550 0.478632 -0.893966 0.486704 0.483350 -0.894877 0.472685 0.476132 -0.923696 0.466448 0.471130 0.476026 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 8.8824 0.5277 0.5238 0.4943 0.5437 0.5179 8.8911 0.5224 8.9040 0.4930 0.5232 0.4983 8.9247 0.5423 8.9005 0.5189 8.8906 0.5214 8.8940 0.5133 0.5167 8.8949 0.5273 0.5239 8.9237 0.5336 0.5289 0.5240 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 -0.8824 0.4723 0.4762 0.5057 0.4563 0.4821 -0.8911 0.4776 -0.9040 0.5070 0.4768 0.5017 -0.9247 0.4577 -0.9005 0.4811 -0.8906 0.4786 -0.8940 0.4867 0.4833 -0.8949 0.4727 0.4761 -0.9237 0.4664 0.4711 0.4760 1.7055 0.7897 0.7594 0.7719 0.8086 0.7875 1.7012 0.7912 1.6796 0.7695 0.7586 0.7748 1.6265 0.8103 1.6723 0.7906 1.7109 0.7568 1.7090 0.7850 0.7527 1.7028 0.8013 0.7591 1.6502 0.8025 0.8013 0.7589 1.7055 0.7897 0.7594 0.7719 0.8086 0.7875 1.7012 0.7912 1.6796 0.7695 0.7586 0.7748 1.6265 0.8103 1.6723 0.7906 1.7109 0.7568 1.7090 0.7850 0.7527 1.7028 0.8013 0.7591 1.6502 0.8025 0.8013 0.7589 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6862 0.7571 0.1137 0.1185 0.5306 0.2405 0.1019 0.7073 0.6323 0.1513 0.6496 0.7564 0.1594 0.1384 0.5648 0.5226 0.2023 0.2529 0.6972 0.1798 0.6407 0.7585 0.1476 0.7548 0.6209 0.7502 0.6179 0.7570 0.1366 0.6836 0.6640 0 1 0 2 0 13 0 25 3 8 3 14 4 6 4 12 5 16 5 21 6 7 6 10 6 19 7 16 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011596183 -686.981081315743 -0.01731 0.42095 0.40364 -1.69521 0.62120 -1.07401 1.07054 0.41208 1.48262 1.87472 4.76517 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:-2.4442,.9539,-.9921;-2.2374,1.1091,-.0541;-3.2745,1.4112,-1.1588;1.6329,1.5833,.7515;-1.5778,-1.8632,-.0135;1.4858,-1.5654,-.3124;-.7281,-1.533,1.6914;.2093,-1.642,1.4206;.7871,2.0999,.4541;-.0015,1.7352,.9858;-.8319,-2.0279,2.5107;.588,1.8511,-.5366;-1.8111,-1.7965,-.9549;-2.1779,-.8977,-1.0404;2.8112,.7874,1.1938;2.5451,-.142,.9934;1.7902,-1.6293,.6244;2.3199,-2.4319,.6804;-1.2643,1.077,1.6013;-1.0757,.1142,1.738;-1.5306,1.4323,2.4562;.6758,-1.2597,-1.7931;-.2526,-1.5279,-1.5659;.9245,-1.7773,-2.5664;.161,1.4388,-1.8924;-.8065,1.3841,-1.7623;.4364,.4983,-1.9668;3.5495,.9771,.6039; 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 642.0159197474 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 2.519e-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 0.024 sec Total time needed 0.029 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.4442,.9539,-.9921;-2.2374,1.1091,-.0541;-3.2745,1.4112,-1.1588;1.6329,1.5833,.7515;-1.5778,-1.8632,-.0135;1.4858,-1.5654,-.3124;-.7281,-1.533,1.6914;.2093,-1.642,1.4206;.7871,2.0999,.4541;-.0015,1.7352,.9858;-.8319,-2.0279,2.5107;.588,1.8511,-.5366;-1.8111,-1.7965,-.9549;-2.1779,-.8977,-1.0404;2.8112,.7874,1.1938;2.5451,-.142,.9934;1.7902,-1.6293,.6244;2.3199,-2.4319,.6804;-1.2643,1.077,1.6013;-1.0757,.1142,1.738;-1.5306,1.4323,2.4562;.6758,-1.2597,-1.7931;-.2526,-1.5279,-1.5659;.9245,-1.7773,-2.5664;.161,1.4388,-1.8924;-.8065,1.3841,-1.7623;.4364,.4983,-1.9668;3.5495,.9771,.6039; 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 1977 GEPOL Volume 1037.4096 GEPOL Surface-area 802.6259 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05691917 642.01591975 -1329.07283892 -2211.40637609 882.33353717 -0.13676082 -1369.63799911 682.58107993 2.00655723 45.000113545163 45.000113545163 90.000227090327 -45.129822131150 -4.031985301338 -49.161807432488 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 -531.4746 -530.7599 -530.6524 -530.6188 -530.5809 -530.5753 -530.5526 -530.4466 -530.1311 -31.9681 -30.8842 -30.7669 -30.6805 -30.4571 -30.2693 -30.2152 -30.1545 -29.8051 -17.2649 -17.0457 -16.7478 -16.6355 -16.4181 -16.3627 -16.2901 -16.1160 -16.0310 -15.8391 -13.8136 -13.4714 -13.1366 -12.8224 -12.7033 -12.3987 -12.2963 -12.2015 -11.6540 -10.7315 -10.5393 -10.4973 -10.4328 -10.4206 -10.3531 -10.2772 -10.0664 2.5886 3.7768 4.1730 4.3385 4.8900 5.1565 5.9878 6.2568 7.1608 7.5044 7.9169 8.3124 8.6266 8.7123 8.9650 9.2954 9.4896 10.0144 10.2058 20.7403 21.4146 21.7381 22.5037 22.8268 23.2819 23.5528 23.8824 24.0527 24.3077 24.7260 25.2734 25.6397 25.9462 26.0662 26.3595 26.7037 27.1519 27.3541 27.5582 28.1018 28.3307 29.2763 29.3807 29.7100 30.1674 30.4232 31.0554 31.0714 31.5840 31.8216 32.0295 32.2490 32.3332 32.9378 33.3097 33.8678 34.2034 34.3456 35.4700 35.8259 37.4317 37.4536 38.4088 39.0030 39.6627 45.7143 46.7473 46.8467 47.2806 47.8016 47.9147 47.9497 47.9785 48.0084 48.0538 48.1040 48.1358 48.1988 48.3256 48.3353 48.3663 48.4418 48.5093 48.6222 48.7625 48.8410 49.1795 49.6506 49.7534 50.6613 50.9983 51.8102 52.3877 52.7938 53.2478 53.3683 53.5329 54.0930 54.5199 54.8497 66.9803 67.9769 68.3224 68.7305 69.1922 69.5309 69.9812 70.1451 72.4644 72.7582 72.9316 73.7945 73.9346 74.4035 74.4233 74.9255 75.0984 78.1526 78.5141 686.0874 689.1194 691.3896 692.2424 693.8216 694.9789 695.4050 695.9890 698.1705 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 -0.882425 0.472384 0.476336 0.505736 0.456282 0.482163 -0.891042 0.477546 -0.904314 0.507140 0.476759 0.501510 -0.924921 0.457818 -0.900653 0.481157 -0.890490 0.478621 -0.893992 0.486821 0.483462 -0.894772 0.472679 0.476075 -0.923459 0.466526 0.471033 0.476022 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 8.8824 0.5276 0.5237 0.4943 0.5437 0.5178 8.8910 0.5225 8.9043 0.4929 0.5232 0.4985 8.9249 0.5422 8.9007 0.5188 8.8905 0.5214 8.8940 0.5132 0.5165 8.8948 0.5273 0.5239 8.9235 0.5335 0.5290 0.5240 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 -0.8824 0.4724 0.4763 0.5057 0.4563 0.4822 -0.8910 0.4775 -0.9043 0.5071 0.4768 0.5015 -0.9249 0.4578 -0.9007 0.4812 -0.8905 0.4786 -0.8940 0.4868 0.4835 -0.8948 0.4727 0.4761 -0.9235 0.4665 0.4710 0.4760 1.7057 0.7896 0.7593 0.7717 0.8086 0.7874 1.7012 0.7912 1.6792 0.7692 0.7586 0.7751 1.6261 0.8104 1.6719 0.7907 1.7111 0.7568 1.7091 0.7849 0.7527 1.7029 0.8014 0.7591 1.6506 0.8024 0.8013 0.7589 1.7057 0.7896 0.7593 0.7717 0.8086 0.7874 1.7012 0.7912 1.6792 0.7692 0.7586 0.7751 1.6261 0.8104 1.6719 0.7907 1.7111 0.7568 1.7091 0.7849 0.7527 1.7029 0.8014 0.7591 1.6506 0.8024 0.8013 0.7589 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6859 0.7570 0.1144 0.1183 0.5305 0.2405 0.1014 0.7076 0.6318 0.1517 0.6496 0.7565 0.1598 0.1384 0.5640 0.5230 0.2028 0.2528 0.6966 0.1797 0.6403 0.7584 0.1480 0.7548 0.6204 0.7501 0.6181 0.7570 0.1362 0.6837 0.6645 0 1 0 2 0 13 0 25 3 8 3 14 4 6 4 12 5 16 5 21 6 7 6 10 6 19 7 16 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011599991 -686.981098292982 -0.02295 0.41844 0.39549 -1.71374 0.62017 -1.09357 1.08014 0.41382 1.49397 1.89321 4.81216 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:-2.4442,.9539,-.9921;-2.2374,1.1091,-.0541;-3.2745,1.4112,-1.1588;1.6329,1.5833,.7515;-1.5778,-1.8632,-.0135;1.4858,-1.5654,-.3124;-.7281,-1.533,1.6914;.2093,-1.642,1.4206;.7871,2.0999,.4541;-.0015,1.7352,.9858;-.8319,-2.0279,2.5107;.588,1.8511,-.5366;-1.8111,-1.7965,-.9549;-2.1779,-.8977,-1.0404;2.8112,.7874,1.1938;2.5451,-.142,.9934;1.7902,-1.6293,.6244;2.3199,-2.4319,.6804;-1.2643,1.077,1.6013;-1.0757,.1142,1.738;-1.5306,1.4323,2.4562;.6758,-1.2597,-1.7931;-.2526,-1.5279,-1.5659;.9245,-1.7773,-2.5664;.161,1.4388,-1.8924;-.8065,1.3841,-1.7623;.4364,.4983,-1.9668;3.5495,.9771,.6039; 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 642.0159197474 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 2.519e-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:-2.4442,.9539,-.9921;-2.2374,1.1091,-.0541;-3.2745,1.4112,-1.1588;1.6329,1.5833,.7515;-1.5778,-1.8632,-.0135;1.4858,-1.5654,-.3124;-.7281,-1.533,1.6914;.2093,-1.642,1.4206;.7871,2.0999,.4541;-.0015,1.7352,.9858;-.8319,-2.0279,2.5107;.588,1.8511,-.5366;-1.8111,-1.7965,-.9549;-2.1779,-.8977,-1.0404;2.8112,.7874,1.1938;2.5451,-.142,.9934;1.7902,-1.6293,.6244;2.3199,-2.4319,.6804;-1.2643,1.077,1.6013;-1.0757,.1142,1.738;-1.5306,1.4323,2.4562;.6758,-1.2597,-1.7931;-.2526,-1.5279,-1.5659;.9245,-1.7773,-2.5664;.161,1.4388,-1.8924;-.8065,1.3841,-1.7623;.4364,.4983,-1.9668;3.5495,.9771,.6039; 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 1977 GEPOL Volume 1037.4096 GEPOL Surface-area 802.6259 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05691525 642.01591975 -1329.07283500 -2211.40625734 882.33342234 -0.13676063 -1369.63773653 682.58082128 2.00655760 45.000113545055 45.000113545055 90.000227090110 -45.129815322592 -4.031985244082 -49.161800566675 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 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46.8468 47.2810 47.8018 47.9145 47.9496 47.9783 48.0089 48.0542 48.1040 48.1360 48.1988 48.3254 48.3356 48.3661 48.4422 48.5092 48.6222 48.7627 48.8410 49.1798 49.6510 49.7536 50.6613 50.9981 51.8103 52.3877 52.7938 53.2480 53.3682 53.5326 54.0932 54.5199 54.8496 66.9804 67.9771 68.3229 68.7302 69.1928 69.5306 69.9810 70.1449 72.4645 72.7581 72.9315 73.7946 73.9349 74.4041 74.4231 74.9254 75.0983 78.1528 78.5145 686.0871 689.1203 691.3892 692.2430 693.8214 694.9789 695.4058 695.9887 698.1705 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 -0.882420 0.472389 0.476335 0.505743 0.456276 0.482172 -0.891067 0.477549 -0.904343 0.507135 0.476775 0.501512 -0.924921 0.457825 -0.900594 0.481150 -0.890536 0.478639 -0.893992 0.486831 0.483469 -0.894770 0.472670 0.476078 -0.923451 0.466528 0.471031 0.475989 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 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