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:9,25,12;1;13;17;7;15;19;22/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2OHOHOHOHHOHHO3HHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;s12;s25;s25;s15;/rC:-2.5563,-1.1682,.2885;-1.8901,-1.0496,.9937;-2.782,-2.1032,.317;1.5341,1.2561,1.0705;1.8646,-2.143,-1.9547;1.5202,-2.1878,.1384;-2.3834,3.2663,-1.3333;-2.2469,3.8098,-2.1162;.5682,1.5685,1.0947;.0803,.7974,1.5118;-2.3162,3.8811,-.5959;.2119,1.6541,.0407;1.1354,-2.5207,-1.4517;.3777,-1.9207,-1.6258;2.9319,.529,1.052;3.3286,.6593,1.9211;1.7068,-1.9056,1.0718;2.0999,-2.6639,1.5145;-.4772,-.657,2.0222;-.5388,-.7297,2.9811;.2884,-1.2207,1.7526;-.9356,-.7676,-1.7804;-1.4251,-.8541,-2.6055;-1.5905,-.9455,-1.0543;-.1861,1.7374,-1.1997;-1.0025,2.2977,-1.2447;-.4625,.8272,-1.4776;2.6176,-.4046,1.0553; 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 610.1159193801 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 2.175e-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 0.056 sec Total time needed 0.062 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:9,25,12;1;13;17;7;15;19;22/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2OHOHOHOHHOHHO3HHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;s12;s25;s25;s15;/rC:-2.5563,-1.1682,.2885;-1.8901,-1.0496,.9937;-2.782,-2.1032,.317;1.5341,1.2561,1.0705;1.8646,-2.143,-1.9547;1.5202,-2.1878,.1384;-2.3834,3.2663,-1.3333;-2.2469,3.8098,-2.1162;.5682,1.5685,1.0947;.0803,.7974,1.5118;-2.3162,3.8811,-.5959;.2119,1.6541,.0407;1.1354,-2.5207,-1.4517;.3777,-1.9207,-1.6258;2.9319,.529,1.052;3.3286,.6593,1.9211;1.7068,-1.9056,1.0718;2.0999,-2.6639,1.5145;-.4772,-.657,2.0222;-.5388,-.7297,2.9811;.2884,-1.2207,1.7526;-.9356,-.7676,-1.7804;-1.4251,-.8541,-2.6055;-1.5905,-.9455,-1.0543;-.1861,1.7374,-1.1997;-1.0025,2.2977,-1.2447;-.4625,.8272,-1.4776;2.6176,-.4046,1.0553; 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 1983 GEPOL Volume 1044.0190 GEPOL Surface-area 836.5335 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04492264 610.11591938 -1297.16084202 -2148.90848065 851.74763863 -0.13924837 -1369.67859674 682.63367410 2.00646210 44.999981098634 44.999981098634 89.999962197268 -45.137545175745 -4.029609991681 -49.167155167427 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 -531.2580 -530.7617 -530.6868 -530.5832 -530.5555 -530.5213 -530.4951 -530.3151 -530.2464 -31.7771 -30.8589 -30.8028 -30.6155 -30.5474 -30.3224 -30.1671 -30.0107 -29.8621 -17.0529 -16.8460 -16.6180 -16.5039 -16.3295 -16.2890 -16.2793 -16.1622 -16.0974 -16.0101 -13.8075 -13.4291 -13.2224 -12.8577 -12.7046 -12.2706 -12.2098 -12.1179 -11.6456 -10.6587 -10.5602 -10.4809 -10.3924 -10.3807 -10.3000 -10.2011 -10.1389 2.8014 3.7264 4.0267 4.2900 4.7604 5.1482 5.3184 6.1215 6.2375 7.3923 7.6307 8.0741 8.3742 8.8021 9.3203 9.4415 9.7958 9.8415 10.7305 20.8885 21.2452 21.4475 22.7264 22.9794 23.1624 23.5394 23.8560 24.2391 24.4510 24.5491 24.7581 25.2087 25.6879 25.8536 26.2143 26.4554 26.7767 26.9911 27.3061 27.6639 27.8517 28.2353 29.0587 29.3743 30.4136 30.7956 31.0619 31.1546 31.4885 31.7827 32.0485 32.0761 32.1712 32.4114 32.7930 33.2612 33.4091 34.1815 34.2748 34.8227 35.3247 37.2594 38.2718 38.3363 39.8913 46.5522 46.7765 46.9560 47.5356 47.6327 47.7952 47.8893 47.9702 48.0007 48.0225 48.0577 48.1953 48.2198 48.2439 48.2770 48.3027 48.4718 48.5358 48.6303 48.7121 48.8092 48.9248 48.9383 49.6730 49.8658 50.4366 50.8557 51.3038 52.1400 53.1227 53.3435 53.6926 53.8708 54.0182 54.5982 64.9454 67.6620 68.2398 68.5807 69.2152 69.6901 69.8732 71.1182 72.3261 72.5653 73.2248 73.6828 73.9732 74.3031 75.5412 75.9787 76.1572 76.6559 80.6017 686.8838 688.4332 689.1783 692.4665 693.5885 694.7201 695.7590 696.6230 698.5016 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 -0.904231 0.471614 0.465718 0.493966 0.463363 0.478804 -0.864502 0.476293 -0.910613 0.496221 0.476128 0.514488 -0.909196 0.470162 -0.901286 0.470970 -0.897574 0.475487 -0.888542 0.481768 0.484925 -0.894047 0.476177 0.478210 -0.939956 0.479540 0.482345 0.473767 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 8.9042 0.5284 0.5343 0.5060 0.5366 0.5212 8.8645 0.5237 8.9106 0.5038 0.5239 0.4855 8.9092 0.5298 8.9013 0.5290 8.8976 0.5245 8.8885 0.5182 0.5151 8.8940 0.5238 0.5218 8.9400 0.5205 0.5177 0.5262 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 -0.9042 0.4716 0.4657 0.4940 0.4634 0.4788 -0.8645 0.4763 -0.9106 0.4962 0.4761 0.5145 -0.9092 0.4702 -0.9013 0.4710 -0.8976 0.4755 -0.8885 0.4818 0.4849 -0.8940 0.4762 0.4782 -0.9400 0.4795 0.4823 0.4738 1.6493 0.7959 0.7680 0.7851 0.7696 0.7956 1.6965 0.7574 1.6725 0.7816 0.7577 0.7470 1.6427 0.8007 1.6644 0.7631 1.7000 0.7593 1.7212 0.7537 0.7857 1.7089 0.7581 0.7954 1.6299 0.7970 0.7933 0.7975 1.6493 0.7959 0.7680 0.7851 0.7696 0.7956 1.6965 0.7574 1.6725 0.7816 0.7577 0.7470 1.6427 0.8007 1.6644 0.7631 1.7000 0.7593 1.7212 0.7537 0.7857 1.7089 0.7581 0.7954 1.6299 0.7970 0.7933 0.7975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.6737 0.7688 0.1793 0.1220 0.5719 0.2134 0.7705 0.1797 0.6145 0.7585 0.7587 0.1668 0.6001 0.4353 0.1788 0.3130 0.6633 0.1371 0.7637 0.6563 0.7573 0.1502 0.1382 0.7516 0.6293 0.7563 0.6130 0.1605 0.6283 0.6303 0 1 0 2 0 23 1 18 3 8 3 14 4 12 5 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 13 21 14 15 14 27 16 17 16 20 16 27 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010321403 -686.976421219219 0.06854 -0.00844 0.06010 -1.00370 0.62223 -0.38148 0.92671 0.28508 1.21179 1.27184 3.23276 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:9,25,12;1;13;17;7;15;19;22/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2OHOHOHOHHOHHO3HHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;s12;s25;s25;s15;/rC:-2.5574,-1.1743,.2861;-1.8949,-1.0425,.9936;-2.7699,-2.1124,.3179;1.5365,1.2549,1.071;1.8623,-2.1475,-1.9561;1.5159,-2.1892,.1403;-2.3793,3.2665,-1.333;-2.2532,3.8142,-2.1149;.5703,1.5673,1.0948;.0808,.7961,1.5096;-2.3192,3.8835,-.596;.2154,1.6561,.0408;1.1337,-2.5212,-1.4497;.3779,-1.9194,-1.6238;2.9339,.529,1.05;3.3312,.6643,1.9174;1.7072,-1.9047,1.0722;2.0973,-2.6645,1.5161;-.4793,-.6576,2.0207;-.5426,-.7301,2.9795;.2866,-1.2215,1.7522;-.9364,-.7674,-1.7807;-1.4249,-.8526,-2.6066;-1.5922,-.9447,-1.0558;-.1847,1.737,-1.1991;-.9993,2.2996,-1.2444;-.4637,.8272,-1.4755;2.6203,-.4036,1.06; 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 610.1046829080 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 2.174e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 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:9,25,12;1;13;17;7;15;19;22/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2OHOHOHOHHOHHO3HHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;s12;s25;s25;s15;/rC:-2.5574,-1.1743,.2861;-1.8949,-1.0425,.9936;-2.7699,-2.1124,.3179;1.5365,1.2549,1.071;1.8623,-2.1475,-1.9561;1.5159,-2.1892,.1403;-2.3793,3.2665,-1.333;-2.2532,3.8142,-2.1149;.5703,1.5673,1.0948;.0808,.7961,1.5096;-2.3192,3.8835,-.596;.2154,1.6561,.0408;1.1337,-2.5212,-1.4497;.3779,-1.9194,-1.6238;2.9339,.529,1.05;3.3312,.6643,1.9174;1.7072,-1.9047,1.0722;2.0973,-2.6645,1.5161;-.4793,-.6576,2.0207;-.5426,-.7301,2.9795;.2866,-1.2215,1.7522;-.9364,-.7674,-1.7807;-1.4249,-.8526,-2.6066;-1.5922,-.9447,-1.0558;-.1847,1.737,-1.1991;-.9993,2.2996,-1.2444;-.4637,.8272,-1.4755;2.6203,-.4036,1.06; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1981 GEPOL Volume 1044.0867 GEPOL Surface-area 836.6553 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04488698 610.10468291 -1297.14956989 -2148.89407020 851.74450032 -0.13908020 -1369.67813158 682.63324460 2.00646268 44.999978946247 44.999978946247 89.999957892494 -45.137754199217 -4.029627633689 -49.167381832906 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 -531.2577 -530.7633 -530.6819 -530.5827 -530.5519 -530.5182 -530.4920 -530.3075 -530.2445 -31.7762 -30.8571 -30.8007 -30.6129 -30.5501 -30.3249 -30.1684 -30.0057 -29.8630 -17.0530 -16.8478 -16.6157 -16.5050 -16.3296 -16.2744 -16.2710 -16.1704 -16.0942 -16.0115 -13.8085 -13.4315 -13.2246 -12.8627 -12.7078 -12.2657 -12.2060 -12.1172 -11.6439 -10.6574 -10.5582 -10.4805 -10.3916 -10.3824 -10.3006 -10.1966 -10.1380 2.8018 3.7263 4.0280 4.2913 4.7611 5.1472 5.3181 6.1205 6.2350 7.3946 7.6348 8.0726 8.3761 8.8030 9.3246 9.4403 9.8031 9.8486 10.7348 20.8919 21.2489 21.4454 22.7242 22.9788 23.1504 23.5300 23.8499 24.2413 24.4575 24.5434 24.7533 25.2032 25.6913 25.8408 26.2108 26.4475 26.7892 27.0008 27.3185 27.6657 27.8654 28.2340 29.0562 29.3741 30.4167 30.8039 31.0616 31.1605 31.4795 31.7825 32.0348 32.0800 32.1742 32.4176 32.7876 33.2648 33.4061 34.1760 34.2879 34.8247 35.3485 37.2552 38.2623 38.3355 39.8831 46.5523 46.7778 46.9557 47.5396 47.6338 47.7955 47.8911 47.9700 48.0006 48.0199 48.0568 48.1966 48.2165 48.2475 48.2806 48.3071 48.4693 48.5363 48.6296 48.7147 48.8042 48.9226 48.9330 49.6731 49.8603 50.4365 50.8616 51.3065 52.1392 53.1300 53.3550 53.6921 53.8746 54.0212 54.6062 64.9500 67.6586 68.2594 68.5679 69.2013 69.6922 69.8661 71.1274 72.3243 72.5660 73.2169 73.6927 74.0036 74.3040 75.5753 75.9809 76.1834 76.6628 80.6192 686.8894 688.4335 689.1857 692.4752 693.5935 694.7194 695.7598 696.6305 698.4990 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 -0.904167 0.471567 0.465683 0.494047 0.463376 0.478803 -0.864349 0.476228 -0.910732 0.496233 0.476086 0.514556 -0.909202 0.470209 -0.901075 0.471032 -0.897586 0.475371 -0.888548 0.481781 0.484815 -0.894114 0.476171 0.478224 -0.940200 0.479712 0.482288 0.473791 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 8.9042 0.5284 0.5343 0.5060 0.5366 0.5212 8.8643 0.5238 8.9107 0.5038 0.5239 0.4854 8.9092 0.5298 8.9011 0.5290 8.8976 0.5246 8.8885 0.5182 0.5152 8.8941 0.5238 0.5218 8.9402 0.5203 0.5177 0.5262 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 -0.9042 0.4716 0.4657 0.4940 0.4634 0.4788 -0.8643 0.4762 -0.9107 0.4962 0.4761 0.5146 -0.9092 0.4702 -0.9011 0.4710 -0.8976 0.4754 -0.8885 0.4818 0.4848 -0.8941 0.4762 0.4782 -0.9402 0.4797 0.4823 0.4738 1.6495 0.7960 0.7680 0.7849 0.7696 0.7955 1.6967 0.7574 1.6723 0.7816 0.7577 0.7470 1.6427 0.8006 1.6648 0.7630 1.6999 0.7594 1.7212 0.7536 0.7858 1.7087 0.7581 0.7954 1.6296 0.7968 0.7933 0.7976 1.6495 0.7960 0.7680 0.7849 0.7696 0.7955 1.6967 0.7574 1.6723 0.7816 0.7577 0.7470 1.6427 0.8006 1.6648 0.7630 1.6999 0.7594 1.7212 0.7536 0.7858 1.7087 0.7581 0.7954 1.6296 0.7968 0.7933 0.7976 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6737 0.7688 0.1793 0.1221 0.5716 0.2136 0.7706 0.1796 0.6145 0.7586 0.7588 0.1668 0.6002 0.4354 0.1786 0.3128 0.6633 0.1371 0.7637 0.6566 0.7574 0.1504 0.1380 0.7515 0.6293 0.7563 0.6129 0.1605 0.6281 0.6303 0 1 0 2 0 23 1 18 3 8 3 14 4 12 5 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 13 21 14 15 14 27 16 17 16 20 16 27 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010319455 -686.976391761307 0.05754 -0.00669 0.05085 -0.98397 0.62381 -0.36016 0.93426 0.28505 1.21931 1.27241 3.23420 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:9,25,12;1;13;17;7;15;19;22/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2OHOHOHOHHOHHO3HHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;s12;s25;s25;s15;/rC:-2.5571,-1.1813,.2856;-1.8911,-1.0496,.9901;-2.7628,-2.1212,.3133;1.5408,1.2548,1.0674;1.8569,-2.1539,-1.956;1.5187,-2.1866,.1416;-2.377,3.2681,-1.3319;-2.2579,3.8193,-2.1127;.5741,1.567,1.0945;.0853,.7974,1.5126;-2.3205,3.8876,-.5962;.2146,1.653,.0422;1.1296,-2.5232,-1.4451;.375,-1.9208,-1.6199;2.9378,.5318,1.0488;3.3335,.6666,1.9164;1.7055,-1.9029,1.075;2.0926,-2.6643,1.5197;-.4831,-.6558,2.0187;-.5496,-.7298,2.9772;.2824,-1.2209,1.7513;-.938,-.7654,-1.7814;-1.426,-.8502,-2.6075;-1.5929,-.9467,-1.0569;-.1836,1.7383,-1.198;-.9977,2.302,-1.2442;-.4625,.829,-1.4757;2.6256,-.4003,1.0575; 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 610.0396671915 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 2.171e-02 Time for diagonalization 0.014 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 0.026 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:9,25,12;1;13;17;7;15;19;22/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2OHOHOHOHHOHHO3HHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;s12;s25;s25;s15;/rC:-2.5571,-1.1813,.2856;-1.8911,-1.0496,.9901;-2.7628,-2.1212,.3133;1.5408,1.2548,1.0674;1.8569,-2.1539,-1.956;1.5187,-2.1866,.1416;-2.377,3.2681,-1.3319;-2.2579,3.8193,-2.1127;.5741,1.567,1.0945;.0853,.7974,1.5126;-2.3205,3.8876,-.5962;.2146,1.653,.0422;1.1296,-2.5232,-1.4451;.375,-1.9208,-1.6199;2.9378,.5318,1.0488;3.3335,.6666,1.9164;1.7055,-1.9029,1.075;2.0926,-2.6643,1.5197;-.4831,-.6558,2.0187;-.5496,-.7298,2.9772;.2824,-1.2209,1.7513;-.938,-.7654,-1.7814;-1.426,-.8502,-2.6075;-1.5929,-.9467,-1.0569;-.1836,1.7383,-1.198;-.9977,2.302,-1.2442;-.4625,.829,-1.4757;2.6256,-.4003,1.0575; 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 1984 GEPOL Volume 1044.2626 GEPOL Surface-area 837.0630 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04485820 610.03966719 -1297.08452539 -2148.77009590 851.68557051 -0.13908052 -1369.67901228 682.63415408 2.00646130 44.999982210330 44.999982210330 89.999964420660 -45.137812664910 -4.029616076495 -49.167428741404 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 -531.2559 -530.7638 -530.6852 -530.5806 -530.5490 -530.5113 -530.5049 -530.3045 -530.2473 -31.7758 -30.8561 -30.7992 -30.6119 -30.5544 -30.3309 -30.1701 -30.0028 -29.8643 -17.0512 -16.8522 -16.6150 -16.5038 -16.3323 -16.2748 -16.2520 -16.1726 -16.0923 -16.0096 -13.8063 -13.4314 -13.2226 -12.8698 -12.7116 -12.2658 -12.2095 -12.1170 -11.6461 -10.6590 -10.5586 -10.4815 -10.3887 -10.3805 -10.3054 -10.1948 -10.1403 2.8016 3.7249 4.0265 4.2934 4.7601 5.1466 5.3177 6.1194 6.2322 7.3940 7.6357 8.0715 8.3765 8.7962 9.3280 9.4415 9.8052 9.8470 10.7400 20.8900 21.2580 21.4415 22.7238 22.9793 23.1332 23.5267 23.8572 24.2415 24.4586 24.5409 24.7428 25.2053 25.6915 25.8425 26.2108 26.4483 26.8042 27.0046 27.3334 27.6721 27.8731 28.2379 29.0460 29.3741 30.4210 30.8063 31.0618 31.1573 31.4741 31.7842 32.0403 32.0728 32.1619 32.4210 32.7872 33.2614 33.4043 34.1801 34.2838 34.8201 35.3477 37.2589 38.2639 38.3264 39.8845 46.5610 46.7801 46.9538 47.5373 47.6292 47.7933 47.8909 47.9668 47.9994 48.0194 48.0572 48.1946 48.2111 48.2489 48.2854 48.3110 48.4759 48.5324 48.6326 48.7153 48.7978 48.9176 48.9305 49.6817 49.8705 50.4417 50.8579 51.3090 52.1316 53.1330 53.3551 53.6890 53.8766 54.0176 54.5966 64.9493 67.6531 68.2344 68.5824 69.2133 69.6922 69.8558 71.1412 72.3104 72.5575 73.2401 73.6767 73.9859 74.3027 75.5439 75.9788 76.1987 76.6685 80.6273 686.8928 688.4330 689.1870 692.4520 693.5980 694.7385 695.7607 696.6193 698.5114 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 -0.904434 0.471578 0.465549 0.494226 0.463451 0.478716 -0.864240 0.476173 -0.910753 0.496155 0.476038 0.514464 -0.909066 0.470104 -0.900686 0.471297 -0.897617 0.475165 -0.888402 0.481807 0.484756 -0.894094 0.476130 0.478068 -0.940239 0.479817 0.482276 0.473760 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 8.9044 0.5284 0.5345 0.5058 0.5365 0.5213 8.8642 0.5238 8.9108 0.5038 0.5240 0.4855 8.9091 0.5299 8.9007 0.5287 8.8976 0.5248 8.8884 0.5182 0.5152 8.8941 0.5239 0.5219 8.9402 0.5202 0.5177 0.5262 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 -0.9044 0.4716 0.4655 0.4942 0.4635 0.4787 -0.8642 0.4762 -0.9108 0.4962 0.4760 0.5145 -0.9091 0.4701 -0.9007 0.4713 -0.8976 0.4752 -0.8884 0.4818 0.4848 -0.8941 0.4761 0.4781 -0.9402 0.4798 0.4823 0.4738 1.6492 0.7961 0.7681 0.7846 0.7695 0.7955 1.6969 0.7574 1.6722 0.7817 0.7577 0.7470 1.6428 0.8008 1.6654 0.7628 1.6998 0.7596 1.7215 0.7536 0.7859 1.7086 0.7581 0.7956 1.6296 0.7967 0.7933 0.7976 1.6492 0.7961 0.7681 0.7846 0.7695 0.7955 1.6969 0.7574 1.6722 0.7817 0.7577 0.7470 1.6428 0.8008 1.6654 0.7628 1.6998 0.7596 1.7215 0.7536 0.7859 1.7086 0.7581 0.7956 1.6296 0.7967 0.7933 0.7976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6731 0.7689 0.1794 0.1227 0.5711 0.2137 0.7705 0.1796 0.6145 0.7588 0.7590 0.1667 0.6004 0.4355 0.1786 0.3128 0.6636 0.1369 0.7634 0.6574 0.7576 0.1507 0.1374 0.7515 0.6291 0.7564 0.6131 0.1603 0.6281 0.6305 0 1 0 2 0 23 1 18 3 8 3 14 4 12 5 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 13 21 14 15 14 27 16 17 16 20 16 27 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010316448 -686.976382258294 0.05729 -0.00089 0.05640 -0.98946 0.62723 -0.36223 0.92106 0.28544 1.20650 1.26097 3.20513 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:9,25,12;1;13;17;7;15;19;22/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2OHOHOHOHHOHHO3HHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;s12;s25;s25;s15;/rC:-2.555,-1.193,.2836;-1.8894,-1.0565,.9877;-2.7518,-2.1349,.3106;1.5441,1.2541,1.0694;1.8525,-2.1592,-1.9523;1.513,-2.1878,.1458;-2.3766,3.2716,-1.33;-2.2595,3.8245,-2.11;.577,1.5667,1.0946;.0848,.7969,1.5078;-2.3206,3.8923,-.5952;.2206,1.6584,.0418;1.1249,-2.5268,-1.4405;.3709,-1.9242,-1.6171;2.9413,.5353,1.0455;3.3398,.6713,1.9118;1.7038,-1.9017,1.0779;2.0884,-2.6638,1.5233;-.4876,-.6553,2.016;-.557,-.7284,2.9744;.2795,-1.2197,1.7514;-.9387,-.7632,-1.7827;-1.4259,-.8473,-2.6095;-1.5938,-.9473,-1.0591;-.1835,1.7407,-1.1972;-.9971,2.3054,-1.2432;-.4631,.8312,-1.4735;2.6312,-.3971,1.0551; 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 609.9026019256 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 2.174e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 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:9,25,12;1;13;17;7;15;19;22/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2OHOHOHOHHOHHO3HHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;s12;s25;s25;s15;/rC:-2.555,-1.193,.2836;-1.8894,-1.0565,.9877;-2.7518,-2.1349,.3106;1.5441,1.2541,1.0694;1.8525,-2.1592,-1.9523;1.513,-2.1878,.1458;-2.3766,3.2716,-1.33;-2.2595,3.8245,-2.11;.577,1.5667,1.0946;.0848,.7969,1.5078;-2.3206,3.8923,-.5952;.2206,1.6584,.0418;1.1249,-2.5268,-1.4405;.3709,-1.9242,-1.6171;2.9413,.5353,1.0455;3.3398,.6713,1.9118;1.7038,-1.9017,1.0779;2.0884,-2.6638,1.5233;-.4876,-.6553,2.016;-.557,-.7284,2.9744;.2795,-1.2197,1.7514;-.9387,-.7632,-1.7827;-1.4259,-.8473,-2.6095;-1.5938,-.9473,-1.0591;-.1835,1.7407,-1.1972;-.9971,2.3054,-1.2432;-.4631,.8312,-1.4735;2.6312,-.3971,1.0551; 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 1984 GEPOL Volume 1044.5085 GEPOL Surface-area 837.4893 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -687.04484966 609.90260193 -1296.94745159 -2148.50038086 851.55292928 -0.13899202 -1369.67760351 682.63275385 2.00646335 44.999985251257 44.999985251257 89.999970502513 -45.137607455312 -4.029553557745 -49.167161013058 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 -531.2579 -530.7666 -530.6896 -530.5770 -530.5496 -530.5121 -530.5019 -530.3044 -530.2467 -31.7741 -30.8554 -30.7991 -30.6124 -30.5547 -30.3324 -30.1693 -30.0009 -29.8646 -17.0503 -16.8587 -16.6143 -16.5030 -16.3325 -16.2714 -16.2434 -16.1724 -16.0908 -16.0059 -13.8048 -13.4321 -13.2219 -12.8741 -12.7119 -12.2667 -12.2094 -12.1191 -11.6480 -10.6581 -10.5587 -10.4828 -10.3882 -10.3795 -10.3065 -10.1926 -10.1396 2.8008 3.7242 4.0252 4.2954 4.7570 5.1455 5.3182 6.1174 6.2295 7.3926 7.6380 8.0672 8.3725 8.7877 9.3322 9.4432 9.8069 9.8422 10.7363 20.8986 21.2681 21.4419 22.7207 22.9786 23.1228 23.5268 23.8514 24.2455 24.4595 24.5354 24.7407 25.2032 25.6922 25.8392 26.2072 26.4468 26.8142 27.0109 27.3404 27.6769 27.8833 28.2362 29.0383 29.3713 30.4222 30.8178 31.0534 31.1519 31.4699 31.7763 32.0407 32.0751 32.1500 32.4263 32.7906 33.2557 33.4043 34.1828 34.2825 34.8122 35.3581 37.2582 38.2560 38.3345 39.8645 46.5638 46.7784 46.9553 47.5394 47.6219 47.7929 47.8910 47.9650 48.0011 48.0186 48.0574 48.1932 48.2072 48.2486 48.2880 48.3133 48.4767 48.5340 48.6329 48.7171 48.7940 48.9144 48.9277 49.6814 49.8608 50.4490 50.8543 51.3204 52.1237 53.1365 53.3558 53.6874 53.8771 54.0173 54.6021 64.9519 67.6402 68.2057 68.5774 69.2170 69.6925 69.8599 71.1493 72.3071 72.5508 73.2600 73.6364 73.9937 74.2938 75.5418 75.9523 76.1933 76.6921 80.6288 686.8941 688.4283 689.1883 692.4267 693.6090 694.7466 695.7489 696.6154 698.4949 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 -0.904646 0.471567 0.465523 0.494330 0.463455 0.478656 -0.864204 0.476142 -0.910851 0.496179 0.476000 0.514535 -0.908932 0.470045 -0.900051 0.471402 -0.897836 0.475057 -0.888415 0.481832 0.484772 -0.894151 0.476077 0.478022 -0.940367 0.479863 0.482267 0.473729 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 8.9046 0.5284 0.5345 0.5057 0.5365 0.5213 8.8642 0.5239 8.9109 0.5038 0.5240 0.4855 8.9089 0.5300 8.9001 0.5286 8.8978 0.5249 8.8884 0.5182 0.5152 8.8942 0.5239 0.5220 8.9404 0.5201 0.5177 0.5263 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 -0.9046 0.4716 0.4655 0.4943 0.4635 0.4787 -0.8642 0.4761 -0.9109 0.4962 0.4760 0.5145 -0.9089 0.4700 -0.9001 0.4714 -0.8978 0.4751 -0.8884 0.4818 0.4848 -0.8942 0.4761 0.4780 -0.9404 0.4799 0.4823 0.4737 1.6489 0.7961 0.7682 0.7845 0.7695 0.7956 1.6970 0.7575 1.6721 0.7817 0.7577 0.7470 1.6430 0.8008 1.6663 0.7627 1.6993 0.7596 1.7216 0.7536 0.7859 1.7084 0.7582 0.7956 1.6294 0.7967 0.7933 0.7976 1.6489 0.7961 0.7682 0.7845 0.7695 0.7956 1.6970 0.7575 1.6721 0.7817 0.7577 0.7470 1.6430 0.8008 1.6663 0.7627 1.6993 0.7596 1.7216 0.7536 0.7859 1.7084 0.7582 0.7956 1.6294 0.7967 0.7933 0.7976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6727 0.7689 0.1794 0.1232 0.5706 0.2141 0.7705 0.1795 0.6146 0.7588 0.7590 0.1667 0.6006 0.4357 0.1783 0.3125 0.6637 0.1368 0.7634 0.6582 0.7577 0.1508 0.1366 0.7515 0.6289 0.7564 0.6131 0.1602 0.6281 0.6305 0 1 0 2 0 23 1 18 3 8 3 14 4 12 5 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 13 21 14 15 14 27 16 17 16 20 16 27 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010311475 -686.976399900328 0.06380 0.00489 0.06870 -0.98339 0.63054 -0.35285 0.91879 0.28644 1.20522 1.25769 3.19680 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:9,25,12;1;13;17;7;15;19;22/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2OHOHOHOHHOHHO3HHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;s12;s25;s25;s15;/rC:-2.555,-1.193,.2836;-1.8894,-1.0565,.9877;-2.7518,-2.1349,.3106;1.5441,1.2541,1.0694;1.8525,-2.1592,-1.9523;1.513,-2.1878,.1458;-2.3766,3.2716,-1.33;-2.2595,3.8245,-2.11;.577,1.5667,1.0946;.0848,.7969,1.5078;-2.3206,3.8923,-.5952;.2206,1.6584,.0418;1.1249,-2.5268,-1.4405;.3709,-1.9242,-1.6171;2.9413,.5353,1.0455;3.3398,.6713,1.9118;1.7038,-1.9017,1.0779;2.0884,-2.6638,1.5233;-.4876,-.6553,2.016;-.557,-.7284,2.9744;.2795,-1.2197,1.7514;-.9387,-.7632,-1.7827;-1.4259,-.8473,-2.6095;-1.5938,-.9473,-1.0591;-.1835,1.7407,-1.1972;-.9971,2.3054,-1.2432;-.4631,.8312,-1.4735;2.6312,-.3971,1.0551; 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 609.9026019256 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 2.174e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.029 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9,25,12;1;13;17;7;15;19;22/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2OHOHOHOHHOHHO3HHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;s12;s25;s25;s15;/rC:-2.555,-1.193,.2836;-1.8894,-1.0565,.9877;-2.7518,-2.1349,.3106;1.5441,1.2541,1.0694;1.8525,-2.1592,-1.9523;1.513,-2.1878,.1458;-2.3766,3.2716,-1.33;-2.2595,3.8245,-2.11;.577,1.5667,1.0946;.0848,.7969,1.5078;-2.3206,3.8923,-.5952;.2206,1.6584,.0418;1.1249,-2.5268,-1.4405;.3709,-1.9242,-1.6171;2.9413,.5353,1.0455;3.3398,.6713,1.9118;1.7038,-1.9017,1.0779;2.0884,-2.6638,1.5233;-.4876,-.6553,2.016;-.557,-.7284,2.9744;.2795,-1.2197,1.7514;-.9387,-.7632,-1.7827;-1.4259,-.8473,-2.6095;-1.5938,-.9473,-1.0591;-.1835,1.7407,-1.1972;-.9971,2.3054,-1.2432;-.4631,.8312,-1.4735;2.6312,-.3971,1.0551; 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 1984 GEPOL Volume 1044.5085 GEPOL Surface-area 837.4893 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04488132 609.90260193 -1296.94748325 -2148.50013786 851.55265461 -0.13899192 -1369.67788299 682.63300167 2.00646303 44.999985247525 44.999985247525 89.999970495050 -45.137592450330 -4.029550704776 -49.167143155105 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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46.9554 47.5399 47.6222 47.7928 47.8906 47.9641 48.0008 48.0183 48.0574 48.1930 48.2059 48.2487 48.2882 48.3132 48.4771 48.5335 48.6331 48.7177 48.7920 48.9143 48.9279 49.6816 49.8607 50.4491 50.8542 51.3194 52.1237 53.1363 53.3560 53.6874 53.8770 54.0167 54.6019 64.9523 67.6396 68.2040 68.5778 69.2173 69.6925 69.8601 71.1490 72.3072 72.5507 73.2606 73.6342 73.9940 74.2938 75.5421 75.9522 76.1930 76.6915 80.6291 686.8934 688.4291 689.1892 692.4231 693.6082 694.7477 695.7486 696.6148 698.4957 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 -0.904710 0.471643 0.465424 0.494348 0.463474 0.478595 -0.864152 0.476109 -0.910858 0.496153 0.475957 0.514616 -0.908902 0.469979 -0.899960 0.471532 -0.897758 0.474995 -0.888420 0.481852 0.484743 -0.894146 0.476061 0.478043 -0.940390 0.479862 0.482233 0.473678 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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