Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2454,-.9664,-.0353;-.2973,-1.1922,.031;-1.6741,-1.7486,-.4541;1.7391,.0565,.7632;3.0509,-.5473,-2.4402;-1.7057,-.5758,1.5705;-2.3933,-3.1453,-1.1479;-2.9394,-2.8351,-1.8692;1.8159,1.0407,.9983;1.0488,1.2787,1.6794;-3.0167,-3.4353,-.4735;1.6209,1.5235,.114;2.0912,-.5345,-2.3755;1.8748,.3966,-2.1946;1.4958,-1.3421,.0874;2.0209,-2.0877,.3974;-1.8677,-.2407,2.4828;-2.7047,.2314,2.4228;.0025,1.6303,2.5921;.3632,1.614,3.487;-.7094,.9324,2.5801;-1.3213,1.4095,-1.3616;-1.3249,.5296,-.9153;-1.5342,1.215,-2.2878;1.2479,1.9892,-1.2884;1.411,2.9213,-1.4684;.2598,1.8493,-1.3454;1.7638,-1.1663,-.854; 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 610.9214415579 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 2.403e-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:-1.2454,-.9664,-.0353;-.2973,-1.1922,.031;-1.6741,-1.7486,-.4541;1.7391,.0565,.7632;3.0509,-.5473,-2.4402;-1.7057,-.5758,1.5705;-2.3933,-3.1453,-1.1479;-2.9394,-2.8351,-1.8692;1.8159,1.0407,.9983;1.0488,1.2787,1.6794;-3.0167,-3.4353,-.4735;1.6209,1.5235,.114;2.0912,-.5345,-2.3755;1.8748,.3966,-2.1946;1.4958,-1.3421,.0874;2.0209,-2.0877,.3974;-1.8677,-.2407,2.4828;-2.7047,.2314,2.4228;.0025,1.6303,2.5921;.3632,1.614,3.487;-.7094,.9324,2.5801;-1.3213,1.4095,-1.3616;-1.3249,.5296,-.9153;-1.5342,1.215,-2.2878;1.2479,1.9892,-1.2884;1.411,2.9213,-1.4684;.2598,1.8493,-1.3454;1.7638,-1.1663,-.854; 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 2008 GEPOL Volume 1054.3871 GEPOL Surface-area 849.7682 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04171634 610.92144156 -1297.96315790 -2150.43168814 852.46853024 -0.13924512 -1369.66424848 682.62253214 2.00647383 44.999990905576 44.999990905576 89.999981811153 -45.136554185067 -4.028672010177 -49.165226195244 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 -531.5306 -530.7825 -530.7027 -530.6191 -530.6085 -530.4799 -530.2645 -530.2553 -530.2144 -32.0172 -30.8232 -30.7223 -30.6694 -30.5694 -30.3342 -30.0836 -30.0052 -29.7376 -17.3894 -17.0912 -16.6474 -16.4738 -16.3681 -16.2938 -16.2176 -16.0575 -15.9557 -15.9074 -13.8900 -13.5100 -13.1131 -12.6947 -12.6481 -12.4101 -12.2257 -12.0803 -11.6003 -10.7689 -10.5817 -10.5209 -10.4113 -10.3122 -10.2087 -10.1427 -10.0892 2.7780 3.7538 4.0631 4.2845 4.7734 4.9813 5.1446 6.2294 6.3576 6.8683 7.5360 8.2408 8.4319 8.9718 9.3669 9.4562 9.5953 9.9166 10.4399 20.6449 21.1888 21.9726 22.7936 23.1360 23.3105 23.4453 23.5091 23.7936 24.3747 24.8575 25.0091 25.2975 25.6112 25.8803 26.3629 26.6728 26.8396 27.0860 27.1791 27.6249 27.9132 28.4950 28.8201 29.0146 29.9968 30.7322 30.8829 31.2213 31.3417 31.6265 31.8015 32.0664 32.1107 32.5161 32.8530 33.1617 33.7489 34.0502 34.6729 35.0506 35.8791 36.8923 37.8024 38.5118 39.4481 46.5142 46.6548 46.7848 47.4438 47.7285 47.8125 47.8652 47.9858 48.0121 48.0865 48.1227 48.1948 48.2515 48.2638 48.2927 48.3676 48.4994 48.6207 48.6771 48.7227 48.7580 48.9397 49.0956 49.5405 49.6672 50.2719 50.8929 51.2298 52.2825 53.1871 53.3889 53.6353 53.7665 54.1593 54.5521 65.1098 66.7847 68.1632 68.9290 69.2006 69.4792 69.9586 71.3558 71.7260 72.6131 72.6259 74.0889 74.4859 74.7634 75.6393 75.6634 75.8690 77.5661 78.9823 687.1119 687.7062 690.3437 691.2483 693.3955 695.0613 695.9077 696.6560 698.0184 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 -0.930807 0.473849 0.471633 0.506387 0.469652 0.470726 -0.866294 0.474302 -0.900925 0.512215 0.474384 0.507310 -0.891558 0.466972 -0.892458 0.485051 -0.912239 0.462948 -0.907651 0.476853 0.477623 -0.910773 0.469364 0.463913 -0.898600 0.482064 0.483638 0.482421 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 8.9308 0.5262 0.5284 0.4936 0.5303 0.5293 8.8663 0.5257 8.9009 0.4878 0.5256 0.4927 8.8916 0.5330 8.8925 0.5149 8.9122 0.5371 8.9077 0.5231 0.5224 8.9108 0.5306 0.5361 8.8986 0.5179 0.5164 0.5176 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 -0.9308 0.4738 0.4716 0.5064 0.4697 0.4707 -0.8663 0.4743 -0.9009 0.5122 0.4744 0.5073 -0.8916 0.4670 -0.8925 0.4851 -0.9122 0.4629 -0.9077 0.4769 0.4776 -0.9108 0.4694 0.4639 -0.8986 0.4821 0.4836 0.4824 1.6666 0.7921 0.8039 0.7699 0.7642 0.8017 1.6910 0.7593 1.6877 0.7606 0.7593 0.7680 1.6640 0.7965 1.7168 0.7517 1.6410 0.7700 1.6601 0.7577 0.8002 1.6408 0.8032 0.7694 1.7043 0.7542 0.7899 0.7897 1.6666 0.7921 0.8039 0.7699 0.7642 0.8017 1.6910 0.7593 1.6877 0.7606 0.7593 0.7680 1.6640 0.7965 1.7168 0.7517 1.6410 0.7700 1.6601 0.7577 0.8002 1.6408 0.8032 0.7694 1.7043 0.7542 0.7899 0.7897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6674 0.6441 0.1501 0.1482 0.1204 0.1580 0.5718 0.1966 0.7656 0.6512 0.7605 0.7603 0.5036 0.5516 0.2556 0.2159 0.6986 0.1743 0.7480 0.6126 0.7710 0.1882 0.7574 0.6108 0.6540 0.7699 0.1860 0.7507 0.6005 0 1 0 2 0 5 0 22 1 14 2 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010425748 -686.973832278944 -0.31850 0.71897 0.40047 -0.58205 0.22101 -0.36104 -0.95597 0.22477 -0.73120 0.90850 2.30922 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2445,-.9655,-.0356;-.297,-1.1952,.0269;-1.6792,-1.7462,-.4504;1.7456,.0592,.7631;3.0596,-.5415,-2.4434;-1.7022,-.5741,1.5713;-2.3997,-3.1421,-1.146;-2.95,-2.8307,-1.8709;1.8125,1.0436,.9996;1.039,1.2764,1.6748;-3.0255,-3.4453,-.4803;1.6202,1.5245,.1141;2.0993,-.5322,-2.3745;1.8794,.3977,-2.193;1.4982,-1.3407,.089;2.0227,-2.087,.3993;-1.8644,-.237,2.4829;-2.7029,.2322,2.4232;.0058,1.6321,2.599;.3699,1.6075,3.4913;-.7093,.9374,2.5843;-1.3201,1.4033,-1.3684;-1.3309,.5282,-.9159;-1.5295,1.2053,-2.2876;1.2453,1.9892,-1.2882;1.4057,2.9221,-1.4681;.2589,1.8452,-1.3498;1.7654,-1.1657,-.8521; 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 610.8175030649 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 2.393e-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 0.013 sec Total time needed 0.019 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2445,-.9655,-.0356;-.297,-1.1952,.0269;-1.6792,-1.7462,-.4504;1.7456,.0592,.7631;3.0596,-.5415,-2.4434;-1.7022,-.5741,1.5713;-2.3997,-3.1421,-1.146;-2.95,-2.8307,-1.8709;1.8125,1.0436,.9996;1.039,1.2764,1.6748;-3.0255,-3.4453,-.4803;1.6202,1.5245,.1141;2.0993,-.5322,-2.3745;1.8794,.3977,-2.193;1.4982,-1.3407,.089;2.0227,-2.087,.3993;-1.8644,-.237,2.4829;-2.7029,.2322,2.4232;.0058,1.6321,2.599;.3699,1.6075,3.4913;-.7093,.9374,2.5843;-1.3201,1.4033,-1.3684;-1.3309,.5282,-.9159;-1.5295,1.2053,-2.2876;1.2453,1.9892,-1.2882;1.4057,2.9221,-1.4681;.2589,1.8452,-1.3498;1.7654,-1.1657,-.8521; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2007 GEPOL Volume 1054.2177 GEPOL Surface-area 849.5160 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04179115 610.81750306 -1297.85929422 -2150.22992073 852.37062651 -0.13895471 -1369.67101054 682.62921939 2.00646408 44.999986426457 44.999986426457 89.999972852914 -45.137743179065 -4.028739626959 -49.166482806025 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 -531.5285 -530.7845 -530.6971 -530.6310 -530.6033 -530.4757 -530.2555 -530.2317 -530.2110 -32.0208 -30.8199 -30.7101 -30.6732 -30.5661 -30.3328 -30.0834 -30.0237 -29.7463 -17.3951 -17.0893 -16.6532 -16.4772 -16.3728 -16.2491 -16.2245 -16.0533 -15.9883 -15.9171 -13.8890 -13.5129 -13.1148 -12.6962 -12.6459 -12.4092 -12.2270 -12.0742 -11.5960 -10.7696 -10.5815 -10.5212 -10.4080 -10.3083 -10.2129 -10.1438 -10.0877 2.7828 3.7418 4.0608 4.2984 4.7908 4.9789 5.1584 6.1984 6.3666 6.8708 7.5399 8.2497 8.4391 8.9766 9.3695 9.4583 9.6020 9.9304 10.4512 20.6482 21.1861 21.9640 22.8113 23.1227 23.2829 23.4564 23.5110 23.7937 24.3930 24.8569 25.0084 25.2821 25.6219 25.8700 26.3687 26.6745 26.8441 27.0840 27.1910 27.6370 27.9083 28.4883 28.8157 29.0163 29.9947 30.7264 30.8627 31.2163 31.3531 31.6309 31.8236 32.0719 32.0891 32.5115 32.8637 33.1746 33.7717 34.0641 34.6832 35.0734 35.8632 36.8791 37.7910 38.4765 39.4662 46.5069 46.6532 46.7906 47.4543 47.7354 47.8111 47.8631 47.9796 48.0132 48.0899 48.1309 48.1969 48.2586 48.2690 48.2992 48.3615 48.4933 48.6141 48.6677 48.7180 48.7576 48.9353 49.0992 49.5520 49.6848 50.2738 50.9048 51.2384 52.2937 53.1964 53.4009 53.6264 53.7907 54.1548 54.5449 65.0442 66.7783 68.2556 68.9710 69.2363 69.4711 69.9644 71.3633 71.7191 72.4910 72.6247 74.1849 74.4730 74.7449 75.6699 75.7327 75.8989 77.5660 78.9872 687.1013 687.7117 690.3422 691.2723 693.3885 695.0598 695.9062 696.6558 698.0257 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 -0.930644 0.473658 0.471777 0.506204 0.469600 0.470725 -0.866496 0.474446 -0.900772 0.512199 0.474293 0.507366 -0.891798 0.466899 -0.892198 0.485078 -0.912215 0.462994 -0.907639 0.476833 0.477823 -0.910593 0.469394 0.463717 -0.898792 0.482008 0.483759 0.482373 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 8.9306 0.5263 0.5282 0.4938 0.5304 0.5293 8.8665 0.5256 8.9008 0.4878 0.5257 0.4926 8.8918 0.5331 8.8922 0.5149 8.9122 0.5370 8.9076 0.5232 0.5222 8.9106 0.5306 0.5363 8.8988 0.5180 0.5162 0.5176 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 -0.9306 0.4737 0.4718 0.5062 0.4696 0.4707 -0.8665 0.4744 -0.9008 0.5122 0.4743 0.5074 -0.8918 0.4669 -0.8922 0.4851 -0.9122 0.4630 -0.9076 0.4768 0.4778 -0.9106 0.4694 0.4637 -0.8988 0.4820 0.4838 0.4824 1.6668 0.7923 0.8037 0.7703 0.7643 0.8017 1.6907 0.7593 1.6878 0.7604 0.7593 0.7681 1.6634 0.7965 1.7173 0.7517 1.6411 0.7700 1.6600 0.7577 0.8000 1.6410 0.8034 0.7694 1.7039 0.7542 0.7899 0.7898 1.6668 0.7923 0.8037 0.7703 0.7643 0.8017 1.6907 0.7593 1.6878 0.7604 0.7593 0.7681 1.6634 0.7965 1.7173 0.7517 1.6411 0.7700 1.6600 0.7577 0.8000 1.6410 0.8034 0.7694 1.7039 0.7542 0.7899 0.7898 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6677 0.6442 0.1500 0.1482 0.1203 0.1578 0.5723 0.1966 0.7657 0.6512 0.7605 0.7604 0.5031 0.5518 0.2558 0.2157 0.6987 0.1736 0.7480 0.6133 0.7709 0.1883 0.7574 0.6105 0.6543 0.7700 0.1859 0.7508 0.6005 0 1 0 2 0 5 0 22 1 14 2 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010419727 -686.973948011979 -0.33602 0.71668 0.38066 -0.60780 0.21948 -0.38832 -0.97098 0.22829 -0.74269 0.92048 2.33967 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2448,-.9671,-.0351;-.2978,-1.1993,.0245;-1.6844,-1.7465,-.4468;1.736,.0612,.7655;3.0707,-.5341,-2.4468;-1.6992,-.5706,1.5716;-2.411,-3.1387,-1.1465;-2.9649,-2.8246,-1.8711;1.8104,1.0453,.9988;1.0496,1.2845,1.6863;-3.0387,-3.4557,-.4889;1.6083,1.5259,.1156;2.1101,-.5283,-2.375;1.8867,.4003,-2.1921;1.5013,-1.341,.0881;2.0264,-2.0857,.4015;-1.8609,-.2327,2.4829;-2.6998,.2354,2.4241;.0103,1.6328,2.6051;.3741,1.6046,3.4969;-.703,.9363,2.5869;-1.3211,1.3942,-1.3765;-1.3301,.5216,-.9211;-1.5255,1.1939,-2.2929;1.2407,1.9889,-1.2891;1.3989,2.9224,-1.4681;.2554,1.8419,-1.3529;1.7745,-1.164,-.85; 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 610.5708643104 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 2.392e-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 0.105 sec Total time needed 0.110 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2448,-.9671,-.0351;-.2978,-1.1993,.0245;-1.6844,-1.7465,-.4468;1.736,.0612,.7655;3.0707,-.5341,-2.4468;-1.6992,-.5706,1.5716;-2.411,-3.1387,-1.1465;-2.9649,-2.8246,-1.8711;1.8104,1.0453,.9988;1.0496,1.2845,1.6863;-3.0387,-3.4557,-.4889;1.6083,1.5259,.1156;2.1101,-.5283,-2.375;1.8867,.4003,-2.1921;1.5013,-1.341,.0881;2.0264,-2.0857,.4015;-1.8609,-.2327,2.4829;-2.6998,.2354,2.4241;.0103,1.6328,2.6051;.3741,1.6046,3.4969;-.703,.9363,2.5869;-1.3211,1.3942,-1.3765;-1.3301,.5216,-.9211;-1.5255,1.1939,-2.2929;1.2407,1.9889,-1.2891;1.3989,2.9224,-1.4681;.2554,1.8419,-1.3529;1.7745,-1.164,-.85; 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 2010 GEPOL Volume 1054.2838 GEPOL Surface-area 849.5900 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04178845 610.57086431 -1297.61265276 -2149.74994217 852.13728941 -0.13871729 -1369.67642621 682.63463776 2.00645609 44.999993483056 44.999993483056 89.999986966112 -45.138511238685 -4.028740453054 -49.167251691739 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 -531.5269 -530.7827 -530.6956 -530.6323 -530.6041 -530.4699 -530.2602 -530.2259 -530.2112 -32.0217 -30.8170 -30.7056 -30.6762 -30.5635 -30.3322 -30.0846 -30.0358 -29.7533 -17.4014 -17.0923 -16.6519 -16.4777 -16.3783 -16.2398 -16.2060 -16.0520 -16.0110 -15.9251 -13.8847 -13.5158 -13.1180 -12.6980 -12.6429 -12.4098 -12.2231 -12.0733 -11.5948 -10.7710 -10.5811 -10.5206 -10.4061 -10.3064 -10.2159 -10.1472 -10.0909 2.7857 3.7357 4.0593 4.3046 4.7978 4.9767 5.1663 6.1818 6.3673 6.8707 7.5431 8.2543 8.4440 8.9827 9.3760 9.4577 9.6016 9.9376 10.4612 20.6451 21.1977 21.9759 22.8126 23.1224 23.2605 23.4514 23.5138 23.8010 24.3950 24.8645 25.0051 25.2681 25.6281 25.8688 26.3715 26.6843 26.8505 27.0900 27.1897 27.6567 27.9062 28.4898 28.8085 29.0100 30.0064 30.7130 30.8502 31.2140 31.3388 31.6305 31.8362 32.0799 32.0946 32.5064 32.8673 33.1738 33.7649 34.0617 34.6733 35.0439 35.8869 36.8640 37.7578 38.4925 39.4592 46.5134 46.6581 46.7732 47.4493 47.7414 47.8092 47.8674 47.9842 48.0109 48.0922 48.1194 48.1985 48.2558 48.2800 48.3112 48.3582 48.4911 48.6145 48.6578 48.7132 48.7566 48.9256 49.0966 49.5447 49.6866 50.2731 50.9147 51.2596 52.2844 53.2013 53.4056 53.6394 53.7987 54.1634 54.5420 65.0110 66.7852 68.3071 69.0044 69.2763 69.4672 69.9705 71.3743 71.6670 72.4169 72.6264 74.2509 74.4612 74.7605 75.6574 75.7555 75.9402 77.5855 79.0450 687.0934 687.7054 690.3320 691.3029 693.3836 695.0538 695.9236 696.6363 698.0272 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 -0.930286 0.473603 0.471971 0.506281 0.469481 0.470878 -0.866304 0.474226 -0.901024 0.512389 0.474123 0.507349 -0.892021 0.466772 -0.892055 0.485056 -0.912212 0.463065 -0.907718 0.476837 0.477920 -0.910957 0.469529 0.463822 -0.898771 0.481980 0.483937 0.482129 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 8.9303 0.5264 0.5280 0.4937 0.5305 0.5291 8.8663 0.5258 8.9010 0.4876 0.5259 0.4927 8.8920 0.5332 8.8921 0.5149 8.9122 0.5369 8.9077 0.5232 0.5221 8.9110 0.5305 0.5362 8.8988 0.5180 0.5161 0.5179 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 -0.9303 0.4736 0.4720 0.5063 0.4695 0.4709 -0.8663 0.4742 -0.9010 0.5124 0.4741 0.5073 -0.8920 0.4668 -0.8921 0.4851 -0.9122 0.4631 -0.9077 0.4768 0.4779 -0.9110 0.4695 0.4638 -0.8988 0.4820 0.4839 0.4821 1.6672 0.7923 0.8035 0.7701 0.7645 0.8015 1.6907 0.7594 1.6872 0.7605 0.7594 0.7680 1.6628 0.7966 1.7170 0.7517 1.6411 0.7699 1.6603 0.7577 0.7999 1.6406 0.8034 0.7693 1.7038 0.7543 0.7897 0.7901 1.6672 0.7923 0.8035 0.7701 0.7645 0.8015 1.6907 0.7594 1.6872 0.7605 0.7594 0.7680 1.6628 0.7966 1.7170 0.7517 1.6411 0.7699 1.6603 0.7577 0.7999 1.6406 0.8034 0.7693 1.7038 0.7543 0.7897 0.7901 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6683 0.6444 0.1499 0.1484 0.1197 0.1574 0.5726 0.1960 0.7659 0.6511 0.7608 0.7606 0.5026 0.5515 0.2564 0.2160 0.6988 0.1729 0.7481 0.6144 0.7709 0.1885 0.7574 0.6101 0.6542 0.7699 0.1859 0.7509 0.6004 0 1 0 2 0 5 0 22 1 14 2 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010407834 -686.973994915397 -0.34289 0.71190 0.36902 -0.61453 0.22035 -0.39418 -0.95788 0.23384 -0.72403 0.90320 2.29576 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2458,-.9707,-.0336;-.299,-1.2041,.0225;-1.6895,-1.7487,-.4431;1.7376,.0643,.7663;3.0835,-.525,-2.4478;-1.695,-.5665,1.5728;-2.4251,-3.1349,-1.1494;-2.9817,-2.8165,-1.8703;1.8069,1.0484,.9996;1.0442,1.2856,1.686;-3.0534,-3.465,-.4982;1.6068,1.5278,.1155;2.1231,-.5231,-2.3747;1.8958,.4043,-2.1912;1.5046,-1.3401,.0882;2.0294,-2.0838,.4044;-1.856,-.2275,2.4838;-2.6959,.239,2.4259;.0155,1.6351,2.6148;.3841,1.5971,3.5045;-.7007,.9413,2.5936;-1.3233,1.3833,-1.3859;-1.3298,.5132,-.9264;-1.5213,1.179,-2.3027;1.2351,1.9896,-1.2891;1.3896,2.9238,-1.4676;.2507,1.838,-1.3547;1.7821,-1.163,-.848; 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 610.1796424105 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 2.388e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.043 sec Total time needed 0.065 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2458,-.9707,-.0336;-.299,-1.2041,.0225;-1.6895,-1.7487,-.4431;1.7376,.0643,.7663;3.0835,-.525,-2.4478;-1.695,-.5665,1.5728;-2.4251,-3.1349,-1.1494;-2.9817,-2.8165,-1.8703;1.8069,1.0484,.9996;1.0442,1.2856,1.686;-3.0534,-3.465,-.4982;1.6068,1.5278,.1155;2.1231,-.5231,-2.3747;1.8958,.4043,-2.1912;1.5046,-1.3401,.0882;2.0294,-2.0838,.4044;-1.856,-.2275,2.4838;-2.6959,.239,2.4259;.0155,1.6351,2.6148;.3841,1.5971,3.5045;-.7007,.9413,2.5936;-1.3233,1.3833,-1.3859;-1.3298,.5132,-.9264;-1.5213,1.179,-2.3027;1.2351,1.9896,-1.2891;1.3896,2.9238,-1.4676;.2507,1.838,-1.3547;1.7821,-1.163,-.848; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2012 GEPOL Volume 1054.3385 GEPOL Surface-area 849.7385 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04177405 610.17964241 -1297.22141646 -2148.98118115 851.75976469 -0.13856406 -1369.67745351 682.63567946 2.00645453 44.999994197328 44.999994197328 89.999988394656 -45.138526495940 -4.028635724853 -49.167162220793 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 -531.5296 -530.7847 -530.6930 -530.6186 -530.6060 -530.4626 -530.2668 -530.2445 -530.2149 -32.0225 -30.8139 -30.7025 -30.6758 -30.5603 -30.3309 -30.0859 -30.0389 -29.7573 -17.4064 -17.0918 -16.6514 -16.4761 -16.3791 -16.2469 -16.1846 -16.0510 -16.0203 -15.9311 -13.8797 -13.5156 -13.1181 -12.6991 -12.6403 -12.4096 -12.2248 -12.0688 -11.5932 -10.7720 -10.5803 -10.5205 -10.4032 -10.3039 -10.2192 -10.1523 -10.0942 2.7851 3.7350 4.0576 4.3042 4.7941 4.9755 5.1662 6.1805 6.3600 6.8671 7.5427 8.2449 8.4429 8.9737 9.3651 9.4537 9.6046 9.9365 10.4663 20.6521 21.2051 21.9725 22.8288 23.1126 23.2455 23.4488 23.5184 23.8032 24.3960 24.8628 25.0022 25.2582 25.6324 25.8704 26.3698 26.6962 26.8576 27.0856 27.1857 27.6592 27.9004 28.4769 28.7974 29.0040 29.9984 30.7031 30.8429 31.2118 31.3354 31.6269 31.8370 32.0714 32.0935 32.4999 32.8687 33.1752 33.7683 34.0482 34.6732 35.0310 35.8715 36.8371 37.7445 38.4683 39.4646 46.5038 46.6599 46.7735 47.4533 47.7431 47.8095 47.8703 47.9850 48.0138 48.0926 48.1241 48.1985 48.2584 48.2851 48.3209 48.3566 48.4858 48.6102 48.6504 48.7091 48.7553 48.9164 49.0925 49.5490 49.7034 50.2769 50.9175 51.2686 52.2848 53.2060 53.4183 53.6368 53.8084 54.1545 54.5435 65.0131 66.7820 68.3063 69.0086 69.2501 69.4442 69.9706 71.3633 71.6196 72.3968 72.6218 74.2718 74.4323 74.7475 75.6318 75.7821 75.9453 77.5687 79.0471 687.0837 687.7035 690.3271 691.2994 693.3637 695.0279 695.9170 696.6186 698.0212 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 -0.929893 0.473529 0.472113 0.506170 0.469347 0.470967 -0.865950 0.473933 -0.901095 0.512447 0.473897 0.507464 -0.892167 0.466607 -0.891761 0.484993 -0.912247 0.463172 -0.907772 0.476893 0.478164 -0.911572 0.469731 0.464094 -0.898795 0.481904 0.483894 0.481934 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 8.9299 0.5265 0.5279 0.4938 0.5307 0.5290 8.8659 0.5261 8.9011 0.4876 0.5261 0.4925 8.8922 0.5334 8.8918 0.5150 8.9122 0.5368 8.9078 0.5231 0.5218 8.9116 0.5303 0.5359 8.8988 0.5181 0.5161 0.5181 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 -0.9299 0.4735 0.4721 0.5062 0.4693 0.4710 -0.8659 0.4739 -0.9011 0.5124 0.4739 0.5075 -0.8922 0.4666 -0.8918 0.4850 -0.9122 0.4632 -0.9078 0.4769 0.4782 -0.9116 0.4697 0.4641 -0.8988 0.4819 0.4839 0.4819 1.6678 0.7923 0.8034 0.7703 0.7646 0.8015 1.6910 0.7596 1.6870 0.7603 0.7596 0.7680 1.6622 0.7967 1.7172 0.7517 1.6411 0.7698 1.6603 0.7577 0.7996 1.6399 0.8033 0.7691 1.7037 0.7543 0.7897 0.7904 1.6678 0.7923 0.8034 0.7703 0.7646 0.8015 1.6910 0.7596 1.6870 0.7603 0.7596 0.7680 1.6622 0.7967 1.7172 0.7517 1.6411 0.7698 1.6603 0.7577 0.7996 1.6399 0.8033 0.7691 1.7037 0.7543 0.7897 0.7904 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6688 0.6445 0.1498 0.1486 0.1193 0.1571 0.5731 0.1957 0.7660 0.6511 0.7611 0.7609 0.5019 0.5516 0.2569 0.2158 0.6991 0.1720 0.7482 0.6155 0.7707 0.1886 0.7573 0.6097 0.6538 0.7697 0.1858 0.7509 0.6005 0 1 0 2 0 5 0 22 1 14 2 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010392992 -686.974050621522 -0.34252 0.70773 0.36521 -0.63198 0.22061 -0.41137 -0.96044 0.23933 -0.72111 0.90698 2.30535 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2479,-.9795,-.0319;-.3012,-1.2126,.0219;-1.6943,-1.7558,-.4414;1.7381,.0693,.7672;3.1042,-.5117,-2.4444;-1.6898,-.562,1.5745;-2.4492,-3.1322,-1.1555;-3.0063,-2.8059,-1.8709;1.8029,1.0532,1.0002;1.0427,1.2881,1.6909;-3.078,-3.4654,-.5073;1.5997,1.5317,.1164;2.1439,-.5131,-2.374;1.9125,.413,-2.1899;1.5094,-1.3383,.088;2.0362,-2.0795,.4064;-1.8493,-.221,2.4851;-2.6882,.2474,2.4275;.0239,1.6359,2.6288;.3965,1.5931,3.5167;-.692,.9411,2.6063;-1.3261,1.3648,-1.4007;-1.3335,.4975,-.935;-1.518,1.1549,-2.3197;1.2272,1.9912,-1.2889;1.3753,2.9266,-1.4663;.2444,1.8312,-1.3621;1.7894,-1.1614,-.8469; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 609.5078390680 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 2.384e-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 0.053 sec Total time needed 0.094 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2479,-.9795,-.0319;-.3012,-1.2126,.0219;-1.6943,-1.7558,-.4414;1.7381,.0693,.7672;3.1042,-.5117,-2.4444;-1.6898,-.562,1.5745;-2.4492,-3.1322,-1.1555;-3.0063,-2.8059,-1.8709;1.8029,1.0532,1.0002;1.0427,1.2881,1.6909;-3.078,-3.4654,-.5073;1.5997,1.5317,.1164;2.1439,-.5131,-2.374;1.9125,.413,-2.1899;1.5094,-1.3383,.088;2.0362,-2.0795,.4064;-1.8493,-.221,2.4851;-2.6882,.2474,2.4275;.0239,1.6359,2.6288;.3965,1.5931,3.5167;-.692,.9411,2.6063;-1.3261,1.3648,-1.4007;-1.3335,.4975,-.935;-1.518,1.1549,-2.3197;1.2272,1.9912,-1.2889;1.3753,2.9266,-1.4663;.2444,1.8312,-1.3621;1.7894,-1.1614,-.8469; 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 2014 GEPOL Volume 1054.6554 GEPOL Surface-area 850.2932 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04171729 609.50783907 -1296.54955636 -2147.65351101 851.10395465 -0.13830735 -1369.67366721 682.63194992 2.00645995 44.999996231873 44.999996231873 89.999992463747 -45.138110764573 -4.028436532924 -49.166547297497 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 -531.5270 -530.7849 -530.6884 -530.6195 -530.6067 -530.4548 -530.2778 -530.2392 -530.2196 -32.0192 -30.8094 -30.7055 -30.6706 -30.5628 -30.3294 -30.0884 -30.0295 -29.7599 -17.4097 -17.0899 -16.6476 -16.4718 -16.3797 -16.2548 -16.1876 -16.0481 -16.0147 -15.9364 -13.8728 -13.5107 -13.1134 -12.7031 -12.6362 -12.4057 -12.2226 -12.0630 -11.5917 -10.7727 -10.5791 -10.5199 -10.4092 -10.2987 -10.2217 -10.1517 -10.0959 2.7840 3.7376 4.0565 4.3011 4.7847 4.9757 5.1625 6.1903 6.3477 6.8614 7.5401 8.2285 8.4354 8.9582 9.3466 9.4473 9.6023 9.9275 10.4733 20.6645 21.2178 21.9750 22.8439 23.1160 23.2398 23.4433 23.5270 23.8116 24.3964 24.8587 25.0005 25.2432 25.6332 25.8717 26.3703 26.7102 26.8724 27.0809 27.1811 27.6539 27.8936 28.4570 28.7755 28.9839 29.9912 30.6884 30.8416 31.2129 31.3222 31.6163 31.8275 32.0569 32.0982 32.4897 32.8708 33.1655 33.7594 34.0306 34.6640 34.9902 35.8571 36.8034 37.7293 38.4488 39.4616 46.4947 46.6652 46.7669 47.4560 47.7377 47.8117 47.8739 47.9915 48.0152 48.0955 48.1283 48.2019 48.2664 48.2897 48.3203 48.3560 48.4772 48.6078 48.6529 48.7039 48.7541 48.8986 49.0807 49.5512 49.7257 50.2826 50.9311 51.2849 52.2820 53.2123 53.4301 53.6357 53.8237 54.1377 54.5538 65.0412 66.7741 68.2884 69.0022 69.2263 69.4001 69.9572 71.3485 71.5443 72.4320 72.6253 74.2390 74.3795 74.7294 75.5576 75.8022 75.9428 77.5562 79.0538 687.0668 687.6934 690.3090 691.2982 693.3233 694.9914 695.9083 696.5791 698.0146 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 -0.929200 0.473433 0.472282 0.505976 0.469142 0.471078 -0.866203 0.473779 -0.901226 0.512552 0.473834 0.507563 -0.892466 0.466390 -0.891283 0.484865 -0.912105 0.463336 -0.907834 0.476945 0.478546 -0.911430 0.469628 0.464114 -0.898798 0.481763 0.483742 0.481579 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 8.9292 0.5266 0.5277 0.4940 0.5309 0.5289 8.8662 0.5262 8.9012 0.4874 0.5262 0.4924 8.8925 0.5336 8.8913 0.5151 8.9121 0.5367 8.9078 0.5231 0.5215 8.9114 0.5304 0.5359 8.8988 0.5182 0.5163 0.5184 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 -0.9292 0.4734 0.4723 0.5060 0.4691 0.4711 -0.8662 0.4738 -0.9012 0.5126 0.4738 0.5076 -0.8925 0.4664 -0.8913 0.4849 -0.9121 0.4633 -0.9078 0.4769 0.4785 -0.9114 0.4696 0.4641 -0.8988 0.4818 0.4837 0.4816 1.6686 0.7924 0.8032 0.7707 0.7648 0.8014 1.6904 0.7597 1.6866 0.7601 0.7596 0.7679 1.6614 0.7969 1.7176 0.7518 1.6413 0.7697 1.6604 0.7577 0.7990 1.6400 0.8033 0.7691 1.7035 0.7544 0.7899 0.7908 1.6686 0.7924 0.8032 0.7707 0.7648 0.8014 1.6904 0.7597 1.6866 0.7601 0.7596 0.7679 1.6614 0.7969 1.7176 0.7518 1.6413 0.7697 1.6604 0.7577 0.7990 1.6400 0.8033 0.7691 1.7035 0.7544 0.7899 0.7908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6697 0.6450 0.1494 0.1487 0.1185 0.1562 0.5739 0.1952 0.7662 0.6514 0.7613 0.7611 0.5009 0.5515 0.2576 0.2158 0.6996 0.1707 0.7483 0.6174 0.7706 0.1886 0.7573 0.6091 0.6537 0.7696 0.1860 0.7510 0.6005 0 1 0 2 0 5 0 22 1 14 2 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010367554 -686.974114969548 -0.34207 0.69940 0.35733 -0.63429 0.22523 -0.40906 -0.95343 0.25018 -0.70325 0.88858 2.25859 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2523,-.999,-.0271;-.3067,-1.2367,.0141;-1.7127,-1.7692,-.4323;1.7331,.0791,.7696;3.1507,-.4789,-2.4341;-1.6748,-.5548,1.5819;-2.5048,-3.1208,-1.1698;-3.064,-2.7776,-1.8736;1.7957,1.0624,1.0001;1.0467,1.2966,1.7058;-3.1312,-3.4692,-.5271;1.5827,1.5396,.1177;2.1902,-.491,-2.3712;1.9464,.4316,-2.1856;1.5185,-1.335,.086;2.0493,-2.07,.4123;-1.8302,-.2054,2.4898;-2.6698,.262,2.4321;.0467,1.6396,2.6595;.4245,1.5745,3.5448;-.6804,.9553,2.6257;-1.3334,1.3199,-1.4375;-1.3348,.4564,-.9633;-1.5106,1.0991,-2.3592;1.2069,1.9939,-1.289;1.3425,2.9314,-1.4648;.2267,1.8192,-1.3686;1.8173,-1.1522,-.8409; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 608.0688216442 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 2.381e-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 0.013 sec Total time needed 0.085 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2523,-.999,-.0271;-.3067,-1.2367,.0141;-1.7127,-1.7692,-.4323;1.7331,.0791,.7696;3.1507,-.4789,-2.4341;-1.6748,-.5548,1.5819;-2.5048,-3.1208,-1.1698;-3.064,-2.7776,-1.8736;1.7957,1.0624,1.0001;1.0467,1.2966,1.7058;-3.1312,-3.4692,-.5271;1.5827,1.5396,.1177;2.1902,-.491,-2.3712;1.9464,.4316,-2.1856;1.5185,-1.335,.086;2.0493,-2.07,.4123;-1.8302,-.2054,2.4898;-2.6698,.262,2.4321;.0467,1.6396,2.6595;.4245,1.5745,3.5448;-.6804,.9553,2.6257;-1.3334,1.3199,-1.4375;-1.3348,.4564,-.9633;-1.5106,1.0991,-2.3592;1.2069,1.9939,-1.289;1.3425,2.9314,-1.4648;.2267,1.8192,-1.3686;1.8173,-1.1522,-.8409; 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 2019 GEPOL Volume 1055.0112 GEPOL Surface-area 851.4307 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04153443 608.06882164 -1295.11035607 -2144.82081234 849.71045627 -0.13776226 -1369.66156244 682.62002801 2.00647726 45.000004153456 45.000004153456 90.000008306912 -45.136669694984 -4.027987712855 -49.164657407839 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 -531.5220 -530.7845 -530.6858 -530.6136 -530.6017 -530.4401 -530.2940 -530.2483 -530.2301 -32.0093 -30.7971 -30.7018 -30.6621 -30.5571 -30.3228 -30.0903 -30.0241 -29.7662 -17.4151 -17.0854 -16.6324 -16.4594 -16.3798 -16.2716 -16.1832 -16.0445 -16.0073 -15.9524 -13.8567 -13.4967 -13.1095 -12.6996 -12.6253 -12.3999 -12.2155 -12.0509 -11.5891 -10.7735 -10.5772 -10.5187 -10.4095 -10.2931 -10.2267 -10.1551 -10.1053 2.7815 3.7386 4.0494 4.2964 4.7665 4.9728 5.1545 6.2034 6.3228 6.8461 7.5333 8.1950 8.4152 8.9242 9.3079 9.4334 9.5894 9.9068 10.4835 20.6826 21.2359 21.9843 22.8708 23.1119 23.2448 23.4232 23.5523 23.8340 24.3897 24.8527 24.9855 25.2152 25.6440 25.8760 26.3606 26.7176 26.8816 27.0784 27.1698 27.6318 27.8873 28.4149 28.7238 28.9613 29.9843 30.6702 30.8307 31.2096 31.2905 31.5963 31.8040 32.0311 32.1190 32.4806 32.8580 33.1332 33.7416 33.9966 34.6369 34.9026 35.8419 36.7150 37.6776 38.4166 39.4382 46.4763 46.6833 46.7526 47.4555 47.7427 47.8169 47.8907 48.0004 48.0196 48.0987 48.1339 48.2058 48.2810 48.3004 48.3232 48.3587 48.4606 48.6005 48.6524 48.6941 48.7537 48.8850 49.0661 49.5652 49.7632 50.2973 50.9482 51.3069 52.2566 53.2181 53.4535 53.6423 53.8416 54.1103 54.5410 65.0715 66.7578 68.2637 68.9763 69.1380 69.3249 69.9515 71.2849 71.4022 72.4630 72.6048 74.1858 74.2844 74.6493 75.4034 75.8188 75.9476 77.5078 79.0818 687.0277 687.6702 690.2660 691.2892 693.2594 694.9130 695.8873 696.4968 697.9980 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 -0.927462 0.473078 0.472545 0.505516 0.468765 0.471149 -0.866377 0.473421 -0.901728 0.512919 0.473554 0.507722 -0.892799 0.465865 -0.890351 0.484468 -0.911508 0.463758 -0.908020 0.477227 0.479350 -0.911892 0.469482 0.464082 -0.898708 0.481555 0.483697 0.480693 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 8.9275 0.5269 0.5275 0.4945 0.5312 0.5289 8.8664 0.5266 8.9017 0.4871 0.5264 0.4923 8.8928 0.5341 8.8904 0.5155 8.9115 0.5362 8.9080 0.5228 0.5206 8.9119 0.5305 0.5359 8.8987 0.5184 0.5163 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 -0.9275 0.4731 0.4725 0.5055 0.4688 0.4711 -0.8664 0.4734 -0.9017 0.5129 0.4736 0.5077 -0.8928 0.4659 -0.8904 0.4845 -0.9115 0.4638 -0.9080 0.4772 0.4794 -0.9119 0.4695 0.4641 -0.8987 0.4816 0.4837 0.4807 1.6706 0.7925 0.8029 0.7713 0.7652 0.8013 1.6895 0.7600 1.6854 0.7596 0.7599 0.7677 1.6600 0.7972 1.7180 0.7521 1.6424 0.7692 1.6607 0.7575 0.7980 1.6389 0.8034 0.7692 1.7033 0.7545 0.7900 0.7917 1.6706 0.7925 0.8029 0.7713 0.7652 0.8013 1.6895 0.7600 1.6854 0.7596 0.7599 0.7677 1.6600 0.7972 1.7180 0.7521 1.6424 0.7692 1.6607 0.7575 0.7980 1.6389 0.8034 0.7692 1.7033 0.7545 0.7900 0.7917 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6718 0.6460 0.1484 0.1496 0.1166 0.1548 0.5756 0.1941 0.7666 0.6524 0.7616 0.7615 0.4984 0.5513 0.2595 0.2157 0.7007 0.1682 0.7488 0.6209 0.7701 0.1891 0.7569 0.6076 0.6530 0.7696 0.1855 0.7512 0.6010 0 1 0 2 0 5 0 22 1 14 2 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010312822 -686.974171550958 -0.34837 0.68000 0.33163 -0.64335 0.23437 -0.40898 -0.92667 0.27388 -0.65279 0.83868 2.13175 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2532,-1.0042,-.0261;-.3078,-1.2431,.0118;-1.7162,-1.7722,-.4317;1.7323,.082,.77;3.1631,-.4676,-2.4249;-1.673,-.5538,1.5838;-2.5179,-3.1173,-1.1734;-3.0783,-2.7636,-1.8718;1.7942,1.0654,.9999;1.0483,1.2987,1.7098;-3.1418,-3.4687,-.5298;1.577,1.5422,.1185;2.2021,-.4862,-2.3688;1.9508,.4346,-2.1842;1.52,-1.3335,.0853;2.0531,-2.0661,.4133;-1.8278,-.2022,2.4907;-2.666,.2673,2.4318;.0509,1.6385,2.6648;.4329,1.5707,3.5478;-.6723,.9505,2.6313;-1.3338,1.3089,-1.447;-1.337,.4482,-.9674;-1.5077,1.0819,-2.3671;1.2031,1.9955,-1.2886;1.3313,2.9344,-1.463;.2253,1.8109,-1.3788;1.8208,-1.1503,-.8406; 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 607.8232407338 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 2.374e-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 0.015 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2532,-1.0042,-.0261;-.3078,-1.2431,.0118;-1.7162,-1.7722,-.4317;1.7323,.082,.77;3.1631,-.4676,-2.4249;-1.673,-.5538,1.5838;-2.5179,-3.1173,-1.1734;-3.0783,-2.7636,-1.8718;1.7942,1.0654,.9999;1.0483,1.2987,1.7098;-3.1418,-3.4687,-.5298;1.577,1.5422,.1185;2.2021,-.4862,-2.3688;1.9508,.4346,-2.1842;1.52,-1.3335,.0853;2.0531,-2.0661,.4133;-1.8278,-.2022,2.4907;-2.666,.2673,2.4318;.0509,1.6385,2.6648;.4329,1.5707,3.5478;-.6723,.9505,2.6313;-1.3338,1.3089,-1.447;-1.337,.4482,-.9674;-1.5077,1.0819,-2.3671;1.2031,1.9955,-1.2886;1.3313,2.9344,-1.463;.2253,1.8109,-1.3788;1.8208,-1.1503,-.8406; 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 2021 GEPOL Volume 1054.9749 GEPOL Surface-area 851.5746 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04152095 607.82324073 -1294.86476169 -2144.32544613 849.46068445 -0.13776699 -1369.66180646 682.62028551 2.00647686 45.000001532538 45.000001532538 90.000003065077 -45.136698290022 -4.027943182260 -49.164641472282 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 -531.5171 -530.7804 -530.6833 -530.6155 -530.6019 -530.4398 -530.2969 -530.2470 -530.2374 -32.0066 -30.7961 -30.7022 -30.6595 -30.5560 -30.3216 -30.0911 -30.0278 -29.7705 -17.4146 -17.0824 -16.6301 -16.4576 -16.3843 -16.2750 -16.1852 -16.0408 -16.0084 -15.9563 -13.8559 -13.4930 -13.1124 -12.6961 -12.6243 -12.3992 -12.2169 -12.0495 -11.5906 -10.7734 -10.5747 -10.5197 -10.4080 -10.2909 -10.2307 -10.1585 -10.1076 2.7806 3.7352 4.0487 4.2979 4.7667 4.9726 5.1557 6.2007 6.3209 6.8465 7.5267 8.1929 8.4116 8.9252 9.3004 9.4346 9.5886 9.9037 10.4958 20.6863 21.2407 21.9858 22.8720 23.1156 23.2571 23.4197 23.5550 23.8413 24.3930 24.8568 24.9847 25.1995 25.6393 25.8717 26.3653 26.7096 26.8780 27.0807 27.1763 27.6191 27.8971 28.4112 28.7217 28.9488 29.9645 30.6745 30.8335 31.2074 31.2924 31.5928 31.8021 32.0284 32.1286 32.4937 32.8677 33.1232 33.7426 34.0009 34.6181 34.8809 35.8447 36.7147 37.6638 38.4179 39.4483 46.4755 46.6872 46.7489 47.4605 47.7475 47.8128 47.8902 47.9984 48.0192 48.0995 48.1297 48.2087 48.2781 48.3031 48.3222 48.3570 48.4580 48.6001 48.6499 48.6915 48.7541 48.8888 49.0614 49.5594 49.7703 50.2916 50.9574 51.3180 52.2541 53.2239 53.4460 53.6431 53.8530 54.1061 54.5401 65.0547 66.7409 68.2702 68.9740 69.1579 69.3210 69.9321 71.2635 71.3870 72.4538 72.6074 74.1843 74.2750 74.6604 75.3787 75.8265 75.9584 77.5155 79.1209 687.0168 687.6697 690.2605 691.2951 693.2483 694.9154 695.8922 696.4776 698.0063 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 -0.927276 0.472985 0.472505 0.505336 0.468757 0.471237 -0.866515 0.473491 -0.901914 0.512954 0.473555 0.507706 -0.892745 0.465748 -0.890168 0.484336 -0.911464 0.463908 -0.907908 0.477255 0.479582 -0.911740 0.469390 0.464038 -0.898819 0.481537 0.483694 0.480534 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 8.9273 0.5270 0.5275 0.4947 0.5312 0.5288 8.8665 0.5265 8.9019 0.4870 0.5264 0.4923 8.8927 0.5343 8.8902 0.5157 8.9115 0.5361 8.9079 0.5227 0.5204 8.9117 0.5306 0.5360 8.8988 0.5185 0.5163 0.5195 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9273 0.4730 0.4725 0.5053 0.4688 0.4712 -0.8665 0.4735 -0.9019 0.5130 0.4736 0.5077 -0.8927 0.4657 -0.8902 0.4843 -0.9115 0.4639 -0.9079 0.4773 0.4796 -0.9117 0.4694 0.4640 -0.8988 0.4815 0.4837 0.4805 1.6707 0.7926 0.8029 0.7715 0.7652 0.8012 1.6893 0.7600 1.6850 0.7595 0.7599 0.7677 1.6599 0.7972 1.7181 0.7521 1.6424 0.7691 1.6610 0.7574 0.7977 1.6392 0.8035 0.7692 1.7030 0.7546 0.7900 0.7919 1.6707 0.7926 0.8029 0.7715 0.7652 0.8012 1.6893 0.7600 1.6850 0.7595 0.7599 0.7677 1.6599 0.7972 1.7181 0.7521 1.6424 0.7691 1.6610 0.7574 0.7977 1.6392 0.8035 0.7692 1.7030 0.7546 0.7900 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 0.6723 0.6461 0.1480 0.1497 0.1163 0.1547 0.5760 0.1939 0.7667 0.6527 0.7615 0.7614 0.4977 0.5512 0.2601 0.2157 0.7009 0.1679 0.7490 0.6215 0.7700 0.1890 0.7569 0.6073 0.6530 0.7697 0.1857 0.7512 0.6009 0 1 0 2 0 5 0 22 1 14 2 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010305112 -686.974200560697 -0.34956 0.67463 0.32507 -0.64402 0.23803 -0.40600 -0.91669 0.27896 -0.63774 0.82293 2.09172 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2524,-1.0019,-.0273;-.3069,-1.2399,.0136;-1.7115,-1.7706,-.4355;1.7339,.0806,.7682;3.1555,-.4716,-2.4187;-1.677,-.5564,1.5828;-2.509,-3.1178,-1.1704;-3.0675,-2.7624,-1.8696;1.7966,1.0642,.9986;1.0489,1.2968,1.7061;-3.1324,-3.461,-.5225;1.5797,1.5411,.1171;2.1942,-.4891,-2.3664;1.9441,.4321,-2.183;1.5171,-1.3334,.0851;2.0513,-2.0658,.4116;-1.8315,-.206,2.49;-2.669,.2647,2.4309;.0481,1.6359,2.6576;.43,1.5697,3.5402;-.6735,.9468,2.6256;-1.3327,1.314,-1.4433;-1.3368,.4536,-.9638;-1.5053,1.0859,-2.3621;1.2045,1.9952,-1.2889;1.3334,2.9339,-1.4634;.2268,1.813,-1.3748;1.8136,-1.1508,-.8425; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 608.2696540033 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 2.371e-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 0.047 sec Total time needed 0.052 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2524,-1.0019,-.0273;-.3069,-1.2399,.0136;-1.7115,-1.7706,-.4355;1.7339,.0806,.7682;3.1555,-.4716,-2.4187;-1.677,-.5564,1.5828;-2.509,-3.1178,-1.1704;-3.0675,-2.7624,-1.8696;1.7966,1.0642,.9986;1.0489,1.2968,1.7061;-3.1324,-3.461,-.5225;1.5797,1.5411,.1171;2.1942,-.4891,-2.3664;1.9441,.4321,-2.183;1.5171,-1.3334,.0851;2.0513,-2.0658,.4116;-1.8315,-.206,2.49;-2.669,.2647,2.4309;.0481,1.6359,2.6576;.43,1.5697,3.5402;-.6735,.9468,2.6256;-1.3327,1.314,-1.4433;-1.3368,.4536,-.9638;-1.5053,1.0859,-2.3621;1.2045,1.9952,-1.2889;1.3334,2.9339,-1.4634;.2268,1.813,-1.3748;1.8136,-1.1508,-.8425; 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 2018 GEPOL Volume 1054.6105 GEPOL Surface-area 851.0364 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04161529 608.26965400 -1295.31126930 -2145.19005302 849.87878372 -0.13797860 -1369.67504152 682.63342623 2.00645762 45.000000715959 45.000000715959 90.000001431917 -45.138317628457 -4.028197169166 -49.166514797622 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 -531.5151 -530.7784 -530.6859 -530.6169 -530.6050 -530.4457 -530.2879 -530.2452 -530.2343 -32.0084 -30.8024 -30.7073 -30.6671 -30.5617 -30.3266 -30.0928 -30.0345 -29.7719 -17.4124 -17.0819 -16.6349 -16.4640 -16.3873 -16.2723 -16.2003 -16.0454 -16.0123 -15.9530 -13.8623 -13.4953 -13.1170 -12.6956 -12.6291 -12.4029 -12.2211 -12.0539 -11.5934 -10.7744 -10.5775 -10.5227 -10.4084 -10.2930 -10.2295 -10.1592 -10.1060 2.7837 3.7375 4.0519 4.3025 4.7750 4.9755 5.1599 6.2014 6.3314 6.8535 7.5340 8.2081 8.4174 8.9399 9.3159 9.4440 9.5958 9.9201 10.5007 20.6825 21.2339 21.9834 22.8622 23.1164 23.2685 23.4174 23.5516 23.8353 24.3925 24.8626 24.9891 25.2013 25.6302 25.8672 26.3699 26.7034 26.8758 27.0834 27.1829 27.6193 27.9046 28.4282 28.7352 28.9565 29.9736 30.6917 30.8508 31.2259 31.3020 31.5991 31.8138 32.0351 32.1348 32.5032 32.8654 33.1319 33.7496 34.0198 34.6254 34.9069 35.8506 36.7401 37.6873 38.4277 39.4559 46.4835 46.6842 46.7517 47.4609 47.7461 47.8072 47.8833 47.9959 48.0132 48.0984 48.1240 48.2063 48.2735 48.2983 48.3148 48.3549 48.4613 48.5988 48.6489 48.6927 48.7549 48.8973 49.0640 49.5569 49.7599 50.2850 50.9530 51.3089 52.2579 53.2255 53.4412 53.6433 53.8510 54.1129 54.5477 65.0510 66.7528 68.2828 68.9805 69.1815 69.3551 69.9480 71.3002 71.4262 72.4693 72.6208 74.2338 74.3267 74.6832 75.4387 75.8444 75.9604 77.5365 79.1465 687.0310 687.6855 690.2810 691.3042 693.2776 694.9481 695.9036 696.5036 698.0191 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 -0.927740 0.472964 0.472437 0.505328 0.468844 0.471161 -0.866503 0.473635 -0.901919 0.512948 0.473696 0.507647 -0.892616 0.465987 -0.890451 0.484338 -0.911388 0.463839 -0.907831 0.477259 0.479490 -0.911736 0.469398 0.463955 -0.898955 0.481597 0.483828 0.480790 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 8.9277 0.5270 0.5276 0.4947 0.5312 0.5288 8.8665 0.5264 8.9019 0.4871 0.5263 0.4924 8.8926 0.5340 8.8905 0.5157 8.9114 0.5362 8.9078 0.5227 0.5205 8.9117 0.5306 0.5360 8.8990 0.5184 0.5162 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 -0.9277 0.4730 0.4724 0.5053 0.4688 0.4712 -0.8665 0.4736 -0.9019 0.5129 0.4737 0.5076 -0.8926 0.4660 -0.8905 0.4843 -0.9114 0.4638 -0.9078 0.4773 0.4795 -0.9117 0.4694 0.4640 -0.8990 0.4816 0.4838 0.4808 1.6700 0.7926 0.8030 0.7715 0.7651 0.8013 1.6895 0.7599 1.6851 0.7595 0.7598 0.7677 1.6604 0.7971 1.7179 0.7522 1.6425 0.7692 1.6610 0.7574 0.7979 1.6393 0.8036 0.7692 1.7029 0.7545 0.7899 0.7916 1.6700 0.7926 0.8030 0.7715 0.7651 0.8013 1.6895 0.7599 1.6851 0.7595 0.7598 0.7677 1.6604 0.7971 1.7179 0.7522 1.6425 0.7692 1.6610 0.7574 0.7979 1.6393 0.8036 0.7692 1.7029 0.7545 0.7899 0.7916 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6719 0.6457 0.1479 0.1497 0.1167 0.1553 0.5757 0.1942 0.7666 0.6528 0.7613 0.7612 0.4980 0.5513 0.2599 0.2157 0.7006 0.1686 0.7490 0.6204 0.7701 0.1890 0.7569 0.6076 0.6531 0.7698 0.1857 0.7512 0.6009 0 1 0 2 0 5 0 22 1 14 2 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010322680 -686.974214182813 -0.34312 0.67751 0.33438 -0.63484 0.23747 -0.39736 -0.91238 0.27509 -0.63729 0.82210 2.08960 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2524,-1.0019,-.0273;-.3069,-1.2399,.0136;-1.7115,-1.7706,-.4355;1.7339,.0806,.7682;3.1555,-.4716,-2.4187;-1.677,-.5564,1.5828;-2.509,-3.1178,-1.1704;-3.0675,-2.7624,-1.8696;1.7966,1.0642,.9986;1.0489,1.2968,1.7061;-3.1324,-3.461,-.5225;1.5797,1.5411,.1171;2.1942,-.4891,-2.3664;1.9441,.4321,-2.183;1.5171,-1.3334,.0851;2.0513,-2.0658,.4116;-1.8315,-.206,2.49;-2.669,.2647,2.4309;.0481,1.6359,2.6576;.43,1.5697,3.5402;-.6735,.9468,2.6256;-1.3327,1.314,-1.4433;-1.3368,.4536,-.9638;-1.5053,1.0859,-2.3621;1.2045,1.9952,-1.2889;1.3334,2.9339,-1.4634;.2268,1.813,-1.3748;1.8136,-1.1508,-.8425; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 608.2696540033 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 2.371e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.039 sec Total time needed 0.054 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2524,-1.0019,-.0273;-.3069,-1.2399,.0136;-1.7115,-1.7706,-.4355;1.7339,.0806,.7682;3.1555,-.4716,-2.4187;-1.677,-.5564,1.5828;-2.509,-3.1178,-1.1704;-3.0675,-2.7624,-1.8696;1.7966,1.0642,.9986;1.0489,1.2968,1.7061;-3.1324,-3.461,-.5225;1.5797,1.5411,.1171;2.1942,-.4891,-2.3664;1.9441,.4321,-2.183;1.5171,-1.3334,.0851;2.0513,-2.0658,.4116;-1.8315,-.206,2.49;-2.669,.2647,2.4309;.0481,1.6359,2.6576;.43,1.5697,3.5402;-.6735,.9468,2.6256;-1.3327,1.314,-1.4433;-1.3368,.4536,-.9638;-1.5053,1.0859,-2.3621;1.2045,1.9952,-1.2889;1.3334,2.9339,-1.4634;.2268,1.813,-1.3748;1.8136,-1.1508,-.8425; 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 2018 GEPOL Volume 1054.6105 GEPOL Surface-area 851.0364 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04158519 608.26965400 -1295.31123919 -2145.18848276 849.87724356 -0.13797837 -1369.67314289 682.63155770 2.00646033 45.000000716123 45.000000716123 90.000001432246 -45.138263468431 -4.028195600099 -49.166459068531 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 -531.5154 -530.7779 -530.6813 -530.6141 -530.6032 -530.4435 -530.2876 -530.2400 -530.2353 -32.0081 -30.8017 -30.7065 -30.6657 -30.5609 -30.3257 -30.0921 -30.0330 -29.7707 -17.4120 -17.0815 -16.6343 -16.4630 -16.3864 -16.2714 -16.2000 -16.0447 -16.0107 -15.9528 -13.8617 -13.4947 -13.1160 -12.6948 -12.6287 -12.4019 -12.2203 -12.0532 -11.5928 -10.7735 -10.5761 -10.5215 -10.4076 -10.2924 -10.2286 -10.1578 -10.1054 2.7842 3.7379 4.0523 4.3030 4.7757 4.9757 5.1606 6.2018 6.3318 6.8540 7.5344 8.2086 8.4178 8.9404 9.3166 9.4443 9.5962 9.9211 10.5012 20.6829 21.2343 21.9839 22.8627 23.1167 23.2688 23.4182 23.5521 23.8357 24.3931 24.8630 24.9896 25.2021 25.6308 25.8678 26.3706 26.7039 26.8761 27.0842 27.1835 27.6199 27.9052 28.4289 28.7357 28.9571 29.9748 30.6921 30.8514 31.2264 31.3025 31.5998 31.8149 32.0356 32.1355 32.5040 32.8662 33.1327 33.7503 34.0208 34.6262 34.9075 35.8510 36.7410 37.6876 38.4280 39.4567 46.4841 46.6845 46.7520 47.4616 47.7466 47.8079 47.8841 47.9967 48.0139 48.0991 48.1248 48.2072 48.2746 48.2988 48.3152 48.3559 48.4620 48.5996 48.6500 48.6933 48.7555 48.8978 49.0646 49.5573 49.7604 50.2858 50.9538 51.3096 52.2585 53.2265 53.4420 53.6439 53.8518 54.1136 54.5483 65.0514 66.7531 68.2836 68.9810 69.1824 69.3556 69.9492 71.3008 71.4268 72.4697 72.6211 74.2351 74.3272 74.6835 75.4397 75.8456 75.9613 77.5371 79.1470 687.0327 687.6870 690.2822 691.3072 693.2788 694.9504 695.9054 696.5050 698.0197 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 -0.927775 0.472967 0.472444 0.505321 0.468828 0.471161 -0.866484 0.473628 -0.901948 0.512945 0.473706 0.507642 -0.892584 0.465986 -0.890464 0.484330 -0.911407 0.463842 -0.907786 0.477250 0.479471 -0.911678 0.469370 0.463936 -0.898888 0.481567 0.483809 0.480811 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 8.9278 0.5270 0.5276 0.4947 0.5312 0.5288 8.8665 0.5264 8.9019 0.4871 0.5263 0.4924 8.8926 0.5340 8.8905 0.5157 8.9114 0.5362 8.9078 0.5228 0.5205 8.9117 0.5306 0.5361 8.8989 0.5184 0.5162 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 -0.9278 0.4730 0.4724 0.5053 0.4688 0.4712 -0.8665 0.4736 -0.9019 0.5129 0.4737 0.5076 -0.8926 0.4660 -0.8905 0.4843 -0.9114 0.4638 -0.9078 0.4772 0.4795 -0.9117 0.4694 0.4639 -0.8989 0.4816 0.4838 0.4808 1.6700 0.7926 0.8030 0.7715 0.7651 0.8013 1.6895 0.7599 1.6850 0.7595 0.7598 0.7677 1.6605 0.7971 1.7179 0.7522 1.6424 0.7692 1.6611 0.7574 0.7979 1.6393 0.8036 0.7693 1.7030 0.7546 0.7899 0.7915 1.6700 0.7926 0.8030 0.7715 0.7651 0.8013 1.6895 0.7599 1.6850 0.7595 0.7598 0.7677 1.6605 0.7971 1.7179 0.7522 1.6424 0.7692 1.6611 0.7574 0.7979 1.6393 0.8036 0.7693 1.7030 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