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:.7657,.1914,-3.5278;.9569,.9216,-4.1307;-.0797,.4252,-3.127;1.523,1.1759,-.4147;3.2124,.8375,-1.6839;-1.3266,-1.3781,1.3086;-3.0035,1.1925,1.3702;-3.8888,.8999,1.1209;.8436,1.6052,.2104;.8792,1.1088,1.1106;-2.6017,.4055,1.781;-.1011,1.3953,-.2069;2.3917,.3988,-1.4382;1.8404,.3366,-2.2634;1.8262,-1.9476,-.0581;2.1548,-1.1764,-.5557;-1.48,-.9833,2.1983;-1.6866,-1.7151,2.7887;.8728,.3283,2.4093;.8077,.9509,3.1409;.0268,-.1792,2.4215;-.8359,-1.694,-.3262;-1.1817,-2.4733,-.7721;.1445,-1.8219,-.2644;-1.3627,.9838,-.7636;-2.0296,1.1342,-.0487;-1.2472,.0096,-.7774;1.9514,-1.7126,.8607; 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 627.6755559951 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 2.480e-02 Time for diagonalization 0.019 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 0.030 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:.7657,.1914,-3.5278;.9569,.9216,-4.1307;-.0797,.4252,-3.127;1.523,1.1759,-.4147;3.2124,.8375,-1.6839;-1.3266,-1.3781,1.3086;-3.0035,1.1925,1.3702;-3.8888,.8999,1.1209;.8436,1.6052,.2104;.8792,1.1088,1.1106;-2.6017,.4055,1.781;-.1011,1.3953,-.2069;2.3917,.3988,-1.4382;1.8404,.3366,-2.2634;1.8262,-1.9476,-.0581;2.1548,-1.1764,-.5557;-1.48,-.9833,2.1983;-1.6866,-1.7151,2.7887;.8728,.3283,2.4093;.8077,.9509,3.1409;.0268,-.1792,2.4215;-.8359,-1.694,-.3262;-1.1817,-2.4733,-.7721;.1445,-1.8219,-.2644;-1.3627,.9838,-.7636;-2.0296,1.1342,-.0487;-1.2472,.0096,-.7774;1.9514,-1.7126,.8607; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2005 GEPOL Volume 1053.0494 GEPOL Surface-area 845.9465 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04491905 627.67555600 -1314.72047504 -2182.93932356 868.21884852 -0.14278371 -1369.66368674 682.61876769 2.00648408 44.999956816525 44.999956816525 89.999913633049 -45.133990818159 -4.027845468365 -49.161836286524 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 -531.4334 -530.8033 -530.7271 -530.6068 -530.5662 -530.4819 -530.4308 -530.3334 -530.3021 -31.9307 -30.9008 -30.7793 -30.6013 -30.5268 -30.3423 -30.1988 -30.0687 -29.8854 -17.2333 -16.9852 -16.6626 -16.6252 -16.3488 -16.2660 -16.2010 -16.1010 -16.0907 -15.9101 -13.8525 -13.5154 -13.1657 -12.7360 -12.6089 -12.5085 -12.2168 -12.0892 -11.6987 -10.8017 -10.5208 -10.4736 -10.4346 -10.3684 -10.3247 -10.2262 -10.1482 2.5158 3.5479 4.0450 4.5299 4.7504 4.9856 5.4156 5.7695 6.6885 7.4255 7.7359 7.9087 8.3452 8.8796 9.0533 9.2158 9.5834 10.0531 10.1759 20.6002 21.0700 21.5461 22.5849 22.9376 23.0543 23.3112 23.5937 24.3051 24.4731 24.8090 25.5059 25.6129 26.0444 26.2022 26.2481 26.5242 26.8252 27.1231 27.4414 27.5647 27.9798 28.4489 28.8678 29.1261 29.8694 30.7376 30.8841 30.9772 31.3053 31.5269 31.9063 32.3077 32.3858 32.6307 33.1684 33.6493 34.3970 34.7247 35.1452 35.4371 36.4856 37.1076 38.0558 38.6256 39.1106 46.4660 46.7465 46.9614 47.2228 47.6084 47.7884 47.8677 47.9580 48.0203 48.0882 48.1037 48.1846 48.2333 48.2560 48.3209 48.3583 48.4445 48.5392 48.5958 48.7431 48.8326 48.9896 49.1342 49.4091 49.6221 50.0469 51.3263 51.6787 52.5208 52.8766 53.2290 53.4688 53.8139 54.3092 54.9010 64.8803 67.6928 67.8298 68.8482 69.1690 69.4231 69.7584 70.3966 72.2743 72.8191 73.0635 73.5952 73.6985 74.4286 74.8375 75.3413 75.6536 78.0338 79.1393 686.8312 687.9961 690.3477 690.8971 693.7911 695.0791 695.2471 696.4475 698.4956 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 -0.865866 0.477418 0.473390 0.508083 0.484882 0.479001 -0.901738 0.464323 -0.907067 0.503739 0.464437 0.502024 -0.894905 0.486469 -0.902459 0.470717 -0.891783 0.476596 -0.901121 0.475865 0.477362 -0.897725 0.474321 0.473781 -0.931740 0.468279 0.472373 0.461343 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 8.8659 0.5226 0.5266 0.4919 0.5151 0.5210 8.9017 0.5357 8.9071 0.4963 0.5356 0.4980 8.8949 0.5135 8.9025 0.5293 8.8918 0.5234 8.9011 0.5241 0.5226 8.8977 0.5257 0.5262 8.9317 0.5317 0.5276 0.5387 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 -0.8659 0.4774 0.4734 0.5081 0.4849 0.4790 -0.9017 0.4643 -0.9071 0.5037 0.4644 0.5020 -0.8949 0.4865 -0.9025 0.4707 -0.8918 0.4766 -0.9011 0.4759 0.4774 -0.8977 0.4743 0.4738 -0.9317 0.4683 0.4724 0.4613 1.6953 0.7568 0.7659 0.7685 0.7515 0.7899 1.6491 0.7693 1.6768 0.7742 0.8037 0.7718 1.7148 0.7855 1.6510 0.7966 1.7044 0.7590 1.6712 0.7586 0.7959 1.6944 0.7605 0.8008 1.6435 0.8088 0.7974 0.7768 1.6953 0.7568 0.7659 0.7685 0.7515 0.7899 1.6491 0.7693 1.6768 0.7742 0.8037 0.7718 1.7148 0.7855 1.6510 0.7966 1.7044 0.7590 1.6712 0.7586 0.7959 1.6944 0.7605 0.8008 1.6435 0.8088 0.7974 0.7768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7579 0.7518 0.1702 0.5641 0.2013 0.7480 0.6394 0.1451 0.7707 0.6833 0.1673 0.5435 0.5056 0.2279 0.1188 0.2670 0.6123 0.1124 0.6828 0.1713 0.7651 0.7565 0.1529 0.7581 0.6403 0.7585 0.6267 0.1252 0.6416 0.6679 0 1 0 2 0 13 3 8 3 12 4 12 5 16 5 21 6 7 6 10 6 25 8 9 8 11 9 18 10 16 11 24 12 13 12 15 14 15 14 23 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011299393 -686.976302589625 -0.56535 0.47230 -0.09306 -0.83909 0.42520 -0.41389 0.10866 -0.17260 -0.06394 0.42902 1.09047 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:.7709,.1976,-3.5332;.9543,.9298,-4.1319;-.0812,.4188,-3.1408;1.5182,1.187,-.4205;3.2143,.8302,-1.6783;-1.3209,-1.3775,1.3093;-3.0144,1.1908,1.3664;-3.8892,.8799,1.1108;.8427,1.6078,.2136;.8886,1.1026,1.1086;-2.5967,.4178,1.7928;-.1045,1.398,-.1984;2.3876,.3988,-1.4354;1.843,.3339,-2.2638;1.8265,-1.9548,-.0619;2.1545,-1.1799,-.5545;-1.4791,-.9809,2.197;-1.6861,-1.7122,2.7879;.8748,.331,2.4115;.8087,.9558,3.1419;.0281,-.175,2.4223;-.8353,-1.6934,-.3281;-1.1865,-2.4716,-.7722;.143,-1.8292,-.2622;-1.3626,.9855,-.7613;-2.0289,1.1383,-.0461;-1.2485,.0114,-.7745;1.951,-1.7209,.8629; 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 627.3044803632 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 2.479e-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 0.015 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:.7709,.1976,-3.5332;.9543,.9298,-4.1319;-.0812,.4188,-3.1408;1.5182,1.187,-.4205;3.2143,.8302,-1.6783;-1.3209,-1.3775,1.3093;-3.0144,1.1908,1.3664;-3.8892,.8799,1.1108;.8427,1.6078,.2136;.8886,1.1026,1.1086;-2.5967,.4178,1.7928;-.1045,1.398,-.1984;2.3876,.3988,-1.4354;1.843,.3339,-2.2638;1.8265,-1.9548,-.0619;2.1545,-1.1799,-.5545;-1.4791,-.9809,2.197;-1.6861,-1.7122,2.7879;.8748,.331,2.4115;.8087,.9558,3.1419;.0281,-.175,2.4223;-.8353,-1.6934,-.3281;-1.1865,-2.4716,-.7722;.143,-1.8292,-.2622;-1.3626,.9855,-.7613;-2.0289,1.1383,-.0461;-1.2485,.0114,-.7745;1.951,-1.7209,.8629; 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 2004 GEPOL Volume 1053.2178 GEPOL Surface-area 846.3341 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04491222 627.30448036 -1314.34939259 -2182.21033883 867.86094624 -0.14265402 -1369.65868601 682.61377379 2.00649143 44.999956898791 44.999956898791 89.999913797583 -45.133493962865 -4.027702694877 -49.161196657742 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 -531.4327 -530.7993 -530.7174 -530.6085 -530.5656 -530.4800 -530.4329 -530.3504 -530.2918 -31.9322 -30.9035 -30.7759 -30.6004 -30.5226 -30.3399 -30.1942 -30.0586 -29.8828 -17.2306 -16.9863 -16.6598 -16.6190 -16.3495 -16.2675 -16.2005 -16.1037 -16.0636 -15.9241 -13.8538 -13.5102 -13.1673 -12.7432 -12.6056 -12.5071 -12.2138 -12.0805 -11.6977 -10.8016 -10.5223 -10.4715 -10.4319 -10.3700 -10.3266 -10.2218 -10.1424 2.5137 3.5507 4.0367 4.5293 4.7500 4.9888 5.3925 5.7787 6.6807 7.4270 7.7230 7.8888 8.3262 8.8722 9.0510 9.2153 9.5874 10.0570 10.1775 20.6007 21.0666 21.5421 22.5809 22.9295 23.0436 23.3096 23.6038 24.3044 24.4731 24.8110 25.4605 25.6105 26.0145 26.1848 26.2213 26.5395 26.8175 27.1547 27.4418 27.5601 27.9943 28.4667 28.8616 29.1007 29.8508 30.7537 30.8943 30.9588 31.2949 31.5362 31.8877 32.3073 32.3805 32.6311 33.1713 33.6482 34.3591 34.7163 35.0920 35.3731 36.4901 37.1196 38.0799 38.5804 39.0943 46.4733 46.7437 46.9551 47.2166 47.6073 47.7906 47.8734 47.9686 48.0253 48.0902 48.1076 48.1828 48.2343 48.2570 48.3238 48.3588 48.4471 48.5373 48.6100 48.7288 48.8197 48.9875 49.1348 49.4088 49.6205 50.0347 51.3147 51.6941 52.5125 52.8810 53.2340 53.4730 53.8237 54.3216 54.9005 64.9338 67.6027 67.7204 68.8048 69.1535 69.4049 69.7278 70.4109 72.3310 72.8291 73.0466 73.5984 73.6324 74.4303 74.8275 75.3262 75.6684 78.0156 79.1451 686.8268 688.0033 690.3271 690.8636 693.7465 695.0750 695.2420 696.4339 698.4881 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 -0.865696 0.477117 0.473244 0.507917 0.484873 0.478772 -0.901703 0.464388 -0.906997 0.503882 0.464501 0.501976 -0.894604 0.486671 -0.902641 0.470546 -0.891786 0.476508 -0.901167 0.475980 0.477393 -0.897698 0.474298 0.473735 -0.931749 0.468356 0.472355 0.461531 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 8.8657 0.5229 0.5268 0.4921 0.5151 0.5212 8.9017 0.5356 8.9070 0.4961 0.5355 0.4980 8.8946 0.5133 8.9026 0.5295 8.8918 0.5235 8.9012 0.5240 0.5226 8.8977 0.5257 0.5263 8.9317 0.5316 0.5276 0.5385 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 -0.8657 0.4771 0.4732 0.5079 0.4849 0.4788 -0.9017 0.4644 -0.9070 0.5039 0.4645 0.5020 -0.8946 0.4867 -0.9026 0.4705 -0.8918 0.4765 -0.9012 0.4760 0.4774 -0.8977 0.4743 0.4737 -0.9317 0.4684 0.4724 0.4615 1.6952 0.7570 0.7658 0.7688 0.7515 0.7902 1.6493 0.7692 1.6769 0.7739 0.8037 0.7718 1.7155 0.7854 1.6507 0.7967 1.7042 0.7591 1.6708 0.7586 0.7958 1.6943 0.7606 0.8009 1.6435 0.8087 0.7976 0.7765 1.6952 0.7570 0.7658 0.7688 0.7515 0.7902 1.6493 0.7692 1.6769 0.7739 0.8037 0.7718 1.7155 0.7854 1.6507 0.7967 1.7042 0.7591 1.6708 0.7586 0.7958 1.6943 0.7606 0.8009 1.6435 0.8087 0.7976 0.7765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7582 0.7524 0.1693 0.5645 0.2014 0.7481 0.6398 0.1450 0.7704 0.6836 0.1672 0.5435 0.5054 0.2276 0.1183 0.2673 0.6130 0.1126 0.6828 0.1712 0.7651 0.7566 0.1525 0.7580 0.6405 0.7586 0.6269 0.1250 0.6416 0.6682 0 1 0 2 0 13 3 8 3 12 4 12 5 16 5 21 6 7 6 10 6 25 8 9 8 11 9 18 10 16 11 24 12 13 12 15 14 15 14 23 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011282889 -686.976391981425 -0.54785 0.47209 -0.07576 -0.85767 0.42547 -0.43219 0.12271 -0.17213 -0.04942 0.44156 1.12235 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:.7772,.2028,-3.5424;.9535,.9391,-4.1361;-.0818,.4104,-3.1576;1.5177,1.1812,-.4114;3.2157,.8221,-1.6713;-1.3207,-1.3729,1.3103;-3.0242,1.1883,1.3678;-3.8897,.8648,1.0991;.8418,1.6117,.2145;.8816,1.1151,1.1146;-2.5956,.4213,1.7956;-.1044,1.4018,-.2;2.3835,.3969,-1.4337;1.8427,.34,-2.2643;1.8268,-1.9643,-.0639;2.1524,-1.186,-.5534;-1.4749,-.9767,2.1984;-1.6831,-1.7081,2.7887;.8804,.3342,2.4103;.8152,.9568,3.143;.0346,-.1729,2.4219;-.8352,-1.6936,-.3274;-1.1905,-2.4707,-.7705;.1425,-1.8313,-.2654;-1.3644,.9873,-.7565;-2.0307,1.139,-.041;-1.2489,.0136,-.7709;1.9506,-1.73,.8636; 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 626.8556613422 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 2.480e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.030 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:.7772,.2028,-3.5424;.9535,.9391,-4.1361;-.0818,.4104,-3.1576;1.5177,1.1812,-.4114;3.2157,.8221,-1.6713;-1.3207,-1.3729,1.3103;-3.0242,1.1883,1.3678;-3.8897,.8648,1.0991;.8418,1.6117,.2145;.8816,1.1151,1.1146;-2.5956,.4213,1.7956;-.1044,1.4018,-.2;2.3835,.3969,-1.4337;1.8427,.34,-2.2643;1.8268,-1.9643,-.0639;2.1524,-1.186,-.5534;-1.4749,-.9767,2.1984;-1.6831,-1.7081,2.7887;.8804,.3342,2.4103;.8152,.9568,3.143;.0346,-.1729,2.4219;-.8352,-1.6936,-.3274;-1.1905,-2.4707,-.7705;.1425,-1.8313,-.2654;-1.3644,.9873,-.7565;-2.0307,1.139,-.041;-1.2489,.0136,-.7709;1.9506,-1.73,.8636; 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 2001 GEPOL Volume 1053.3300 GEPOL Surface-area 846.7174 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04485316 626.85566134 -1313.90051451 -2181.31077034 867.41025583 -0.14289199 -1369.65629181 682.61143864 2.00649478 44.999953334504 44.999953334504 89.999906669009 -45.133144257633 -4.027551798232 -49.160696055865 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 -531.4309 -530.7956 -530.7167 -530.6147 -530.5674 -530.4781 -530.4341 -530.3539 -530.2921 -31.9346 -30.9022 -30.7753 -30.6031 -30.5198 -30.3394 -30.1944 -30.0538 -29.8823 -17.2299 -16.9890 -16.6585 -16.6102 -16.3468 -16.2676 -16.2050 -16.1069 -16.0438 -15.9326 -13.8543 -13.5026 -13.1702 -12.7472 -12.6027 -12.5091 -12.2130 -12.0800 -11.7004 -10.7991 -10.5253 -10.4741 -10.4332 -10.3698 -10.3262 -10.2174 -10.1431 2.5121 3.5510 4.0314 4.5290 4.7454 4.9904 5.3770 5.7826 6.6697 7.4264 7.7113 7.8797 8.3202 8.8721 9.0473 9.2122 9.5819 10.0608 10.1814 20.5884 21.0551 21.5504 22.5745 22.9194 23.0521 23.3042 23.6405 24.2983 24.4676 24.8091 25.4397 25.6114 25.9954 26.1731 26.2135 26.5498 26.8168 27.1690 27.4491 27.5617 27.9941 28.4741 28.8573 29.0885 29.8342 30.7424 30.8924 30.9579 31.3045 31.5283 31.8743 32.3108 32.3624 32.6275 33.1630 33.6300 34.3215 34.6841 35.0894 35.3244 36.4786 37.1127 38.0490 38.6080 39.1040 46.4611 46.7429 46.9440 47.2157 47.5993 47.7891 47.8645 47.9616 48.0261 48.0890 48.1111 48.1821 48.2354 48.2556 48.3226 48.3585 48.4508 48.5354 48.6102 48.7215 48.8224 48.9948 49.1414 49.4139 49.6089 50.0268 51.3049 51.6867 52.5133 52.8788 53.2414 53.5006 53.8324 54.3220 54.9190 64.9620 67.5525 67.6707 68.7976 69.1257 69.3920 69.7106 70.4033 72.3399 72.8287 73.0553 73.5261 73.6216 74.4171 74.8124 75.3354 75.6544 78.0809 79.1469 686.8137 687.9902 690.3253 690.8439 693.7430 695.0648 695.2274 696.4394 698.4815 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 -0.865768 0.477002 0.473280 0.508024 0.484772 0.478724 -0.901740 0.464456 -0.906958 0.503760 0.464497 0.502174 -0.894407 0.486563 -0.902292 0.470316 -0.891732 0.476503 -0.900920 0.476086 0.477461 -0.897644 0.474280 0.473548 -0.931790 0.468139 0.472304 0.461363 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 8.8658 0.5230 0.5267 0.4920 0.5152 0.5213 8.9017 0.5355 8.9070 0.4962 0.5355 0.4978 8.8944 0.5134 8.9023 0.5297 8.8917 0.5235 8.9009 0.5239 0.5225 8.8976 0.5257 0.5265 8.9318 0.5319 0.5277 0.5386 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 -0.8658 0.4770 0.4733 0.5080 0.4848 0.4787 -0.9017 0.4645 -0.9070 0.5038 0.4645 0.5022 -0.8944 0.4866 -0.9023 0.4703 -0.8917 0.4765 -0.9009 0.4761 0.4775 -0.8976 0.4743 0.4735 -0.9318 0.4681 0.4723 0.4614 1.6949 0.7570 0.7655 0.7686 0.7515 0.7903 1.6494 0.7692 1.6770 0.7741 0.8038 0.7715 1.7152 0.7855 1.6510 0.7967 1.7044 0.7591 1.6714 0.7585 0.7958 1.6941 0.7606 0.8012 1.6431 0.8090 0.7976 0.7766 1.6949 0.7570 0.7655 0.7686 0.7515 0.7903 1.6494 0.7692 1.6770 0.7741 0.8038 0.7715 1.7152 0.7855 1.6510 0.7967 1.7044 0.7591 1.6714 0.7585 0.7958 1.6941 0.7606 0.8012 1.6431 0.8090 0.7976 0.7766 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7584 0.7530 0.1685 0.5651 0.2005 0.7482 0.6401 0.1448 0.7703 0.6836 0.1674 0.5430 0.5055 0.2284 0.1183 0.2670 0.6139 0.1123 0.6832 0.1710 0.7654 0.7566 0.1523 0.7579 0.6407 0.7586 0.6273 0.1247 0.6417 0.6685 0 1 0 2 0 13 3 8 3 12 4 12 5 16 5 21 6 7 6 10 6 25 8 9 8 11 9 18 10 16 11 24 12 13 12 15 14 15 14 23 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011264716 -686.976439275541 -0.54749 0.47160 -0.07589 -0.86806 0.42552 -0.44254 0.12650 -0.16772 -0.04122 0.45089 1.14607 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:.7851,.2097,-3.5545;.9543,.9533,-4.1414;-.0808,.4013,-3.1762;1.5131,1.1866,-.4106;3.2163,.8101,-1.6616;-1.3169,-1.3666,1.3119;-3.0345,1.183,1.3696;-3.8908,.8481,1.0852;.8403,1.6166,.2184;.8856,1.1185,1.1178;-2.5981,.4199,1.7954;-.1077,1.406,-.1921;2.3776,.3941,-1.4299;1.843,.3423,-2.2644;1.8265,-1.9759,-.0661;2.1486,-1.1943,-.5532;-1.4684,-.97,2.2002;-1.6784,-1.7011,2.7902;.8875,.3408,2.4139;.8208,.9639,3.146;.0425,-.1671,2.4251;-.8361,-1.6945,-.3281;-1.199,-2.4694,-.7688;.1407,-1.8386,-.2705;-1.3656,.9896,-.751;-2.035,1.1382,-.0377;-1.248,.0164,-.7679;1.9494,-1.741,.8617; 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 626.2611263973 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 2.481e-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 0.080 sec Total time needed 0.086 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:.7851,.2097,-3.5545;.9543,.9533,-4.1414;-.0808,.4013,-3.1762;1.5131,1.1866,-.4106;3.2163,.8101,-1.6616;-1.3169,-1.3666,1.3119;-3.0345,1.183,1.3696;-3.8908,.8481,1.0852;.8403,1.6166,.2184;.8856,1.1185,1.1178;-2.5981,.4199,1.7954;-.1077,1.406,-.1921;2.3776,.3941,-1.4299;1.843,.3423,-2.2644;1.8265,-1.9759,-.0661;2.1486,-1.1943,-.5532;-1.4684,-.97,2.2002;-1.6784,-1.7011,2.7902;.8875,.3408,2.4139;.8208,.9639,3.146;.0425,-.1671,2.4251;-.8361,-1.6945,-.3281;-1.199,-2.4694,-.7688;.1407,-1.8386,-.2705;-1.3656,.9896,-.751;-2.035,1.1382,-.0377;-1.248,.0164,-.7679;1.9494,-1.741,.8617; 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 2000 GEPOL Volume 1053.5308 GEPOL Surface-area 847.1582 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04476206 626.26112640 -1313.30588845 -2180.12285187 866.81696342 -0.14316032 -1369.65395112 682.60918907 2.00649797 44.999945359003 44.999945359003 89.999890718005 -45.132766180012 -4.027354366543 -49.160120546556 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 -531.4321 -530.7969 -530.7178 -530.6167 -530.5712 -530.4785 -530.4382 -530.3476 -530.2917 -31.9351 -30.8964 -30.7748 -30.6061 -30.5172 -30.3400 -30.1960 -30.0541 -29.8844 -17.2254 -16.9910 -16.6550 -16.6032 -16.3398 -16.2647 -16.2069 -16.1089 -16.0332 -15.9382 -13.8556 -13.4944 -13.1735 -12.7471 -12.6018 -12.5132 -12.2121 -12.0814 -11.7052 -10.7982 -10.5263 -10.4744 -10.4345 -10.3716 -10.3286 -10.2143 -10.1435 2.5105 3.5480 4.0296 4.5275 4.7392 4.9912 5.3679 5.7829 6.6542 7.4218 7.7021 7.8736 8.3171 8.8649 9.0349 9.2056 9.5697 10.0557 10.1818 20.5937 21.0436 21.5612 22.5792 22.9109 23.0569 23.3015 23.6550 24.2927 24.4702 24.8127 25.4163 25.6105 25.9760 26.1649 26.2071 26.5569 26.8196 27.1835 27.4455 27.5670 27.9947 28.4802 28.8387 29.0651 29.8380 30.7446 30.8895 30.9566 31.3029 31.5218 31.8614 32.3109 32.3508 32.6146 33.1635 33.6075 34.2569 34.6557 35.0646 35.2866 36.4622 37.1086 38.0375 38.6022 39.0936 46.4617 46.7418 46.9399 47.2088 47.6030 47.7840 47.8582 47.9637 48.0200 48.0864 48.1092 48.1812 48.2376 48.2558 48.3196 48.3581 48.4491 48.5315 48.6088 48.7178 48.8180 49.0004 49.1483 49.4153 49.6007 50.0135 51.2990 51.6649 52.5065 52.8766 53.2510 53.5115 53.8396 54.3126 54.9391 64.9584 67.5277 67.6600 68.7845 69.0977 69.3725 69.6864 70.3984 72.3209 72.8274 73.0660 73.4946 73.6132 74.3993 74.7666 75.2894 75.6142 78.0722 79.1432 686.8005 687.9779 690.3103 690.8270 693.7247 695.0559 695.2003 696.4241 698.4687 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 -0.865899 0.476894 0.473276 0.507912 0.484680 0.478622 -0.901816 0.464420 -0.906881 0.503811 0.464445 0.502255 -0.893904 0.486439 -0.901964 0.469948 -0.891548 0.476511 -0.900801 0.476178 0.477543 -0.897556 0.474253 0.473375 -0.931593 0.467920 0.472259 0.461219 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 8.8659 0.5231 0.5267 0.4921 0.5153 0.5214 8.9018 0.5356 8.9069 0.4962 0.5356 0.4977 8.8939 0.5136 8.9020 0.5301 8.8915 0.5235 8.9008 0.5238 0.5225 8.8976 0.5257 0.5266 8.9316 0.5321 0.5277 0.5388 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 -0.8659 0.4769 0.4733 0.5079 0.4847 0.4786 -0.9018 0.4644 -0.9069 0.5038 0.4644 0.5023 -0.8939 0.4864 -0.9020 0.4699 -0.8915 0.4765 -0.9008 0.4762 0.4775 -0.8976 0.4743 0.4734 -0.9316 0.4679 0.4723 0.4612 1.6944 0.7571 0.7652 0.7687 0.7516 0.7904 1.6493 0.7692 1.6772 0.7739 0.8040 0.7714 1.7158 0.7857 1.6511 0.7970 1.7047 0.7591 1.6715 0.7584 0.7957 1.6940 0.7606 0.8013 1.6430 0.8093 0.7977 0.7766 1.6944 0.7571 0.7652 0.7687 0.7516 0.7904 1.6493 0.7692 1.6772 0.7739 0.8040 0.7714 1.7158 0.7857 1.6511 0.7970 1.7047 0.7591 1.6715 0.7584 0.7957 1.6940 0.7606 0.8013 1.6430 0.8093 0.7977 0.7766 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.7585 0.7535 0.1676 0.5659 0.2001 0.7483 0.6404 0.1444 0.7702 0.6835 0.1674 0.5426 0.5054 0.2288 0.1185 0.2670 0.6150 0.1123 0.6836 0.1706 0.7659 0.7566 0.1520 0.7579 0.6409 0.7586 0.6280 0.1244 0.6420 0.6689 0 1 0 2 0 13 3 8 3 12 4 12 5 16 5 21 6 7 6 10 6 25 8 9 8 11 9 18 10 16 11 24 12 13 12 15 14 15 14 23 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011239588 -686.976486729307 -0.55134 0.47194 -0.07940 -0.88605 0.42688 -0.45917 0.11238 -0.16285 -0.05047 0.46871 1.19137 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:.7972,.2212,-3.5735;.9584,.9777,-4.1478;-.0754,.391,-3.1999;1.5079,1.1904,-.4064;3.2156,.7916,-1.6471;-1.3062,-1.3569,1.3155;-3.052,1.1703,1.3679;-3.896,.8182,1.0665;.8383,1.6236,.2232;.8884,1.1275,1.1243;-2.6068,.4143,1.7959;-.111,1.4114,-.1841;2.3686,.3881,-1.425;1.8434,.3441,-2.2654;1.8244,-1.9922,-.0709;2.1416,-1.2069,-.5549;-1.457,-.9576,2.2027;-1.6693,-1.6874,2.7937;.8998,.3526,2.4197;.8335,.9753,3.1519;.0554,-.1563,2.4323;-.8394,-1.6951,-.3303;-1.2151,-2.4669,-.7658;.1352,-1.8538,-.274;-1.3666,.9934,-.7453;-2.038,1.1402,-.0339;-1.2486,.0204,-.7641;1.946,-1.7584,.8558; 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 625.4020414256 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 2.481e-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 0.027 sec Total time needed 0.033 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.7972,.2212,-3.5735;.9584,.9777,-4.1478;-.0754,.391,-3.1999;1.5079,1.1904,-.4064;3.2156,.7916,-1.6471;-1.3062,-1.3569,1.3155;-3.052,1.1703,1.3679;-3.896,.8182,1.0665;.8383,1.6236,.2232;.8884,1.1275,1.1243;-2.6068,.4143,1.7959;-.111,1.4114,-.1841;2.3686,.3881,-1.425;1.8434,.3441,-2.2654;1.8244,-1.9922,-.0709;2.1416,-1.2069,-.5549;-1.457,-.9576,2.2027;-1.6693,-1.6874,2.7937;.8998,.3526,2.4197;.8335,.9753,3.1519;.0554,-.1563,2.4323;-.8394,-1.6951,-.3303;-1.2151,-2.4669,-.7658;.1352,-1.8538,-.274;-1.3666,.9934,-.7453;-2.038,1.1402,-.0339;-1.2486,.0204,-.7641;1.946,-1.7584,.8558; 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 1995 GEPOL Volume 1053.8777 GEPOL Surface-area 847.8444 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04462597 625.40204143 -1312.44666739 -2178.41108318 865.96441578 -0.14345304 -1369.65288250 682.60825653 2.00649914 44.999931419299 44.999931419299 89.999862838597 -45.132554473688 -4.027108135391 -49.159662609080 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 -531.4334 -530.7978 -530.7174 -530.6217 -530.5767 -530.4806 -530.4436 -530.3353 -530.2885 -31.9346 -30.8877 -30.7742 -30.6111 -30.5144 -30.3402 -30.1996 -30.0584 -29.8885 -17.2174 -16.9929 -16.6490 -16.5965 -16.3304 -16.2612 -16.2043 -16.1124 -16.0339 -15.9393 -13.8568 -13.4859 -13.1762 -12.7436 -12.6039 -12.5181 -12.2108 -12.0841 -11.7124 -10.7968 -10.5276 -10.4737 -10.4351 -10.3740 -10.3344 -10.2129 -10.1411 2.5107 3.5438 4.0326 4.5244 4.7316 4.9944 5.3601 5.7809 6.6347 7.4163 7.6962 7.8631 8.3084 8.8557 9.0134 9.1973 9.5515 10.0433 10.1821 20.6026 21.0328 21.5852 22.5930 22.9038 23.0606 23.2990 23.6740 24.2812 24.4663 24.8183 25.3796 25.6105 25.9541 26.1587 26.2025 26.5627 26.8211 27.1936 27.4359 27.5799 27.9889 28.4941 28.8044 29.0478 29.8602 30.7438 30.8807 30.9620 31.3026 31.5105 31.8472 32.2941 32.3486 32.5868 33.1533 33.5784 34.1579 34.6082 35.0417 35.2382 36.4382 37.0927 38.0333 38.5974 39.0873 46.4644 46.7424 46.9321 47.2026 47.6098 47.7781 47.8493 47.9640 48.0085 48.0820 48.1052 48.1806 48.2413 48.2578 48.3143 48.3578 48.4459 48.5273 48.6034 48.7135 48.8110 48.9983 49.1495 49.4153 49.5912 50.0009 51.2877 51.6475 52.4908 52.8799 53.2636 53.5182 53.8449 54.2910 54.9566 64.9379 67.5194 67.6494 68.7703 69.0683 69.3539 69.6533 70.4075 72.2855 72.8144 73.0509 73.4942 73.6064 74.3653 74.6865 75.2272 75.5544 78.0592 79.1358 686.7835 687.9585 690.2880 690.8064 693.6828 695.0411 695.1616 696.3960 698.4508 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 -0.866029 0.476770 0.473232 0.507786 0.484543 0.478393 -0.901902 0.464219 -0.906778 0.503817 0.464338 0.502439 -0.893250 0.486165 -0.901763 0.469561 -0.891168 0.476461 -0.900616 0.476321 0.477662 -0.897449 0.474221 0.473211 -0.931261 0.467770 0.472193 0.461114 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 8.8660 0.5232 0.5268 0.4922 0.5155 0.5216 8.9019 0.5358 8.9068 0.4962 0.5357 0.4976 8.8933 0.5138 8.9018 0.5304 8.8912 0.5235 8.9006 0.5237 0.5223 8.8974 0.5258 0.5268 8.9313 0.5322 0.5278 0.5389 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 -0.8660 0.4768 0.4732 0.5078 0.4845 0.4784 -0.9019 0.4642 -0.9068 0.5038 0.4643 0.5024 -0.8933 0.4862 -0.9018 0.4696 -0.8912 0.4765 -0.9006 0.4763 0.4777 -0.8974 0.4742 0.4732 -0.9313 0.4678 0.4722 0.4611 1.6939 0.7572 0.7649 0.7688 0.7516 0.7907 1.6491 0.7694 1.6775 0.7737 0.8042 0.7711 1.7165 0.7861 1.6511 0.7974 1.7053 0.7591 1.6717 0.7583 0.7955 1.6938 0.7606 0.8014 1.6431 0.8095 0.7979 0.7763 1.6939 0.7572 0.7649 0.7688 0.7516 0.7907 1.6491 0.7694 1.6775 0.7737 0.8042 0.7711 1.7165 0.7861 1.6511 0.7974 1.7053 0.7591 1.6717 0.7583 0.7955 1.6938 0.7606 0.8014 1.6431 0.8095 0.7979 0.7763 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7586 0.7541 0.1666 0.5671 0.1992 0.7485 0.6410 0.1441 0.7704 0.6836 0.1670 0.5419 0.5052 0.2295 0.1188 0.2669 0.6165 0.1124 0.6841 0.1700 0.7664 0.7567 0.1516 0.7578 0.6412 0.7586 0.6288 0.1239 0.6427 0.6695 0 1 0 2 0 13 3 8 3 12 4 12 5 16 5 21 6 7 6 10 6 25 8 9 8 11 9 18 10 16 11 24 12 13 12 15 14 15 14 23 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011201210 -686.976536613930 -0.55344 0.47305 -0.08039 -0.91373 0.43055 -0.48318 0.12224 -0.15479 -0.03255 0.49090 1.24778 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:.8035,.2275,-3.5813;.9643,.9894,-4.149;-.0693,.3914,-3.2077;1.5056,1.1924,-.4057;3.2147,.7823,-1.6404;-1.302,-1.3512,1.3182;-3.0618,1.1612,1.3642;-3.902,.8021,1.0624;.8377,1.6262,.2251;.8916,1.1306,1.1267;-2.6127,.4082,1.7933;-.1122,1.413,-.1804;2.3646,.3839,-1.4227;1.8442,.3424,-2.2659;1.8206,-1.9992,-.0743;2.1362,-1.2133,-.558;-1.4495,-.9511,2.2055;-1.662,-1.6804,2.7971;.9067,.3594,2.4232;.8428,.983,3.1549;.0613,-.1478,2.438;-.8433,-1.6955,-.3298;-1.2241,-2.4663,-.7622;.131,-1.8565,-.2801;-1.3667,.9949,-.7436;-2.0408,1.1385,-.0345;-1.248,.0219,-.7647;1.9417,-1.7672,.852; 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 625.0693556168 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 2.482e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.040 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:.8035,.2275,-3.5813;.9643,.9894,-4.149;-.0693,.3914,-3.2077;1.5056,1.1924,-.4057;3.2147,.7823,-1.6404;-1.302,-1.3512,1.3182;-3.0618,1.1612,1.3642;-3.902,.8021,1.0624;.8377,1.6262,.2251;.8916,1.1306,1.1267;-2.6127,.4082,1.7933;-.1122,1.413,-.1804;2.3646,.3839,-1.4227;1.8442,.3424,-2.2659;1.8206,-1.9992,-.0743;2.1362,-1.2133,-.558;-1.4495,-.9511,2.2055;-1.662,-1.6804,2.7971;.9067,.3594,2.4232;.8428,.983,3.1549;.0613,-.1478,2.438;-.8433,-1.6955,-.3298;-1.2241,-2.4663,-.7622;.131,-1.8565,-.2801;-1.3667,.9949,-.7436;-2.0408,1.1385,-.0345;-1.248,.0219,-.7647;1.9417,-1.7672,.852; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1999 GEPOL Volume 1053.9214 GEPOL Surface-area 847.9983 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04457147 625.06935562 -1312.11392708 -2177.74325951 865.62933242 -0.14354645 -1369.65861586 682.61404439 2.00649053 44.999924014187 44.999924014187 89.999848028374 -45.133320139966 -4.027094070635 -49.160414210600 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 -531.4309 -530.7999 -530.7093 -530.6225 -530.5782 -530.4787 -530.4478 -530.3321 -530.2875 -31.9329 -30.8897 -30.7753 -30.6137 -30.5174 -30.3441 -30.2017 -30.0632 -29.8930 -17.2137 -16.9931 -16.6460 -16.5989 -16.3314 -16.2649 -16.2078 -16.1140 -16.0439 -15.9359 -13.8577 -13.4849 -13.1774 -12.7405 -12.6042 -12.5202 -12.2115 -12.0869 -11.7138 -10.7975 -10.5282 -10.4732 -10.4358 -10.3755 -10.3359 -10.2129 -10.1428 2.5124 3.5447 4.0371 4.5252 4.7327 4.9984 5.3586 5.7820 6.6329 7.4165 7.6972 7.8601 8.3090 8.8556 9.0077 9.1923 9.5480 10.0370 10.1847 20.6119 21.0285 21.5917 22.6047 22.9047 23.0649 23.2992 23.6806 24.2796 24.4655 24.8163 25.3632 25.6142 25.9500 26.1586 26.2116 26.5673 26.8228 27.1931 27.4258 27.5870 27.9825 28.5046 28.7846 29.0430 29.8729 30.7505 30.8725 30.9629 31.3012 31.5124 31.8507 32.2881 32.3538 32.5822 33.1535 33.5650 34.1205 34.5877 35.0410 35.2254 36.4231 37.0848 38.0264 38.5859 39.0830 46.4698 46.7440 46.9323 47.1999 47.6111 47.7752 47.8452 47.9632 47.9988 48.0790 48.1012 48.1808 48.2400 48.2583 48.3111 48.3533 48.4415 48.5256 48.5968 48.7132 48.8105 48.9936 49.1477 49.4144 49.5909 49.9992 51.2868 51.6460 52.4823 52.8810 53.2699 53.5181 53.8469 54.2751 54.9551 64.9459 67.5304 67.6646 68.7765 69.0627 69.3553 69.6523 70.4103 72.2999 72.8128 73.0473 73.5230 73.5905 74.3566 74.6753 75.2131 75.5303 78.0491 79.1308 686.7847 687.9581 690.2783 690.8023 693.6699 695.0382 695.1500 696.3839 698.4445 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 -0.865928 0.476697 0.473159 0.507704 0.484496 0.478325 -0.901929 0.464100 -0.906644 0.503824 0.464223 0.502517 -0.893119 0.486112 -0.901976 0.469583 -0.891014 0.476439 -0.900626 0.476353 0.477775 -0.897341 0.474192 0.473172 -0.931145 0.467767 0.472158 0.461126 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 8.8659 0.5233 0.5268 0.4923 0.5155 0.5217 8.9019 0.5359 8.9066 0.4962 0.5358 0.4975 8.8931 0.5139 8.9020 0.5304 8.8910 0.5236 8.9006 0.5236 0.5222 8.8973 0.5258 0.5268 8.9311 0.5322 0.5278 0.5389 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 -0.8659 0.4767 0.4732 0.5077 0.4845 0.4783 -0.9019 0.4641 -0.9066 0.5038 0.4642 0.5025 -0.8931 0.4861 -0.9020 0.4696 -0.8910 0.4764 -0.9006 0.4764 0.4778 -0.8973 0.4742 0.4732 -0.9311 0.4678 0.4722 0.4611 1.6939 0.7573 0.7648 0.7688 0.7516 0.7909 1.6490 0.7695 1.6777 0.7736 0.8042 0.7710 1.7167 0.7862 1.6507 0.7974 1.7055 0.7591 1.6716 0.7583 0.7953 1.6939 0.7606 0.8014 1.6432 0.8095 0.7979 0.7762 1.6939 0.7573 0.7648 0.7688 0.7516 0.7909 1.6490 0.7695 1.6777 0.7736 0.8042 0.7710 1.7167 0.7862 1.6507 0.7974 1.7055 0.7591 1.6716 0.7583 0.7953 1.6939 0.7606 0.8014 1.6432 0.8095 0.7979 0.7762 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7587 0.7544 0.1664 0.5676 0.1988 0.7485 0.6412 0.1440 0.7706 0.6836 0.1667 0.5415 0.5053 0.2298 0.1190 0.2667 0.6168 0.1126 0.6839 0.1697 0.7666 0.7568 0.1515 0.7578 0.6412 0.7587 0.6291 0.1238 0.6430 0.6696 0 1 0 2 0 13 3 8 3 12 4 12 5 16 5 21 6 7 6 10 6 25 8 9 8 11 9 18 10 16 11 24 12 13 12 15 14 15 14 23 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011185618 -686.976558190421 -0.54998 0.47406 -0.07592 -0.92147 0.43342 -0.48805 0.12751 -0.15180 -0.02429 0.49452 1.25696 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:.8059,.2306,-3.5787;.9711,.989,-4.1482;-.0651,.4003,-3.2047;1.5069,1.1898,-.4056;3.2148,.7815,-1.6405;-1.2992,-1.3495,1.3207;-3.0654,1.155,1.3598;-3.9072,.795,1.0648;.8388,1.6251,.224;.8923,1.132,1.1269;-2.6163,.4028,1.7908;-.1108,1.4117,-.1821;2.366,.3816,-1.4229;1.8447,.3415,-2.2654;1.8152,-1.998,-.0781;2.1324,-1.213,-.562;-1.4456,-.9489,2.208;-1.6566,-1.6778,2.8004;.9098,.3629,2.4242;.846,.9867,3.1558;.065,-.1457,2.4396;-.8481,-1.6944,-.3289;-1.229,-2.4656,-.7602;.1257,-1.8571,-.2764;-1.3662,.9948,-.7454;-2.0414,1.137,-.0372;-1.2484,.0218,-.7673;1.9366,-1.7692,.8488; 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 625.1635445158 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 2.482e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.078 sec Total time needed 0.090 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:.8059,.2306,-3.5787;.9711,.989,-4.1482;-.0651,.4003,-3.2047;1.5069,1.1898,-.4056;3.2148,.7815,-1.6405;-1.2992,-1.3495,1.3207;-3.0654,1.155,1.3598;-3.9072,.795,1.0648;.8388,1.6251,.224;.8923,1.132,1.1269;-2.6163,.4028,1.7908;-.1108,1.4117,-.1821;2.366,.3816,-1.4229;1.8447,.3415,-2.2654;1.8152,-1.998,-.0781;2.1324,-1.213,-.562;-1.4456,-.9489,2.208;-1.6566,-1.6778,2.8004;.9098,.3629,2.4242;.846,.9867,3.1558;.065,-.1457,2.4396;-.8481,-1.6944,-.3289;-1.229,-2.4656,-.7602;.1257,-1.8571,-.2764;-1.3662,.9948,-.7454;-2.0414,1.137,-.0372;-1.2484,.0218,-.7673;1.9366,-1.7692,.8488; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1999 GEPOL Volume 1053.6615 GEPOL Surface-area 847.7616 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04461236 625.16354452 -1312.20815688 -2177.93284285 865.72468597 -0.14348844 -1369.66559866 682.62098630 2.00648035 44.999924554230 44.999924554230 89.999849108460 -45.134282056795 -4.027235966186 -49.161518022980 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 -531.4329 -530.7963 -530.7117 -530.6220 -530.5787 -530.4778 -530.4452 -530.3262 -530.2849 -31.9339 -30.8988 -30.7765 -30.6131 -30.5211 -30.3462 -30.2007 -30.0623 -29.8929 -17.2165 -16.9953 -16.6475 -16.6063 -16.3350 -16.2735 -16.2099 -16.1128 -16.0529 -15.9279 -13.8581 -13.4891 -13.1787 -12.7408 -12.6034 -12.5195 -12.2115 -12.0854 -11.7118 -10.7982 -10.5292 -10.4742 -10.4356 -10.3748 -10.3374 -10.2110 -10.1418 2.5156 3.5482 4.0410 4.5279 4.7379 5.0008 5.3608 5.7835 6.6400 7.4211 7.7065 7.8621 8.3109 8.8645 9.0181 9.1936 9.5618 10.0369 10.1886 20.6138 21.0260 21.5989 22.6099 22.9055 23.0614 23.3023 23.6791 24.2841 24.4612 24.8114 25.3601 25.6166 25.9555 26.1604 26.2234 26.5679 26.8208 27.1903 27.4212 27.5919 27.9714 28.5114 28.7823 29.0552 29.8892 30.7654 30.8689 30.9644 31.3086 31.5183 31.8567 32.2952 32.3594 32.5917 33.1460 33.5618 34.1345 34.5896 35.0394 35.2349 36.4144 37.0868 38.0340 38.5879 39.0887 46.4756 46.7440 46.9346 47.2032 47.6072 47.7779 47.8478 47.9600 47.9952 48.0772 48.1013 48.1824 48.2333 48.2595 48.3116 48.3529 48.4395 48.5284 48.5992 48.7136 48.8087 48.9870 49.1429 49.4147 49.5957 50.0076 51.2905 51.6501 52.4837 52.8839 53.2699 53.5042 53.8439 54.2691 54.9383 64.9686 67.5536 67.6827 68.7803 69.0810 69.3647 69.6748 70.4204 72.3397 72.8203 73.0480 73.5686 73.5874 74.3762 74.6764 75.2627 75.5379 78.0590 79.1292 686.7934 687.9675 690.2820 690.8173 693.6794 695.0506 695.1701 696.3872 698.4447 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 -0.865960 0.476739 0.473340 0.507710 0.484474 0.478318 -0.901903 0.463999 -0.906727 0.503872 0.464135 0.502566 -0.893291 0.486262 -0.902219 0.469736 -0.890967 0.476419 -0.900686 0.476378 0.477793 -0.897418 0.474200 0.473228 -0.931133 0.467782 0.472134 0.461218 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 8.8660 0.5233 0.5267 0.4923 0.5155 0.5217 8.9019 0.5360 8.9067 0.4961 0.5359 0.4974 8.8933 0.5137 8.9022 0.5303 8.8910 0.5236 8.9007 0.5236 0.5222 8.8974 0.5258 0.5268 8.9311 0.5322 0.5279 0.5388 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 -0.8660 0.4767 0.4733 0.5077 0.4845 0.4783 -0.9019 0.4640 -0.9067 0.5039 0.4641 0.5026 -0.8933 0.4863 -0.9022 0.4697 -0.8910 0.4764 -0.9007 0.4764 0.4778 -0.8974 0.4742 0.4732 -0.9311 0.4678 0.4721 0.4612 1.6940 0.7573 0.7647 0.7688 0.7516 0.7909 1.6489 0.7695 1.6775 0.7736 0.8042 0.7710 1.7166 0.7860 1.6504 0.7974 1.7055 0.7591 1.6716 0.7583 0.7953 1.6939 0.7607 0.8013 1.6433 0.8095 0.7979 0.7761 1.6940 0.7573 0.7647 0.7688 0.7516 0.7909 1.6489 0.7695 1.6775 0.7736 0.8042 0.7710 1.7166 0.7860 1.6504 0.7974 1.7055 0.7591 1.6716 0.7583 0.7953 1.6939 0.7607 0.8013 1.6433 0.8095 0.7979 0.7761 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.7586 0.7541 0.1667 0.5676 0.1988 0.7486 0.6411 0.1441 0.7707 0.6837 0.1664 0.5413 0.5054 0.2300 0.1190 0.2666 0.6163 0.1130 0.6834 0.1699 0.7665 0.7568 0.1516 0.7578 0.6411 0.7587 0.6288 0.1240 0.6433 0.6695 0 1 0 2 0 13 3 8 3 12 4 12 5 16 5 21 6 7 6 10 6 25 8 9 8 11 9 18 10 16 11 24 12 13 12 15 14 15 14 23 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011187369 -686.976571647371 -0.54622 0.47572 -0.07050 -0.92514 0.43484 -0.49030 0.13859 -0.15251 -0.01391 0.49554 1.25956 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:.8059,.2306,-3.5787;.9711,.989,-4.1482;-.0651,.4003,-3.2047;1.5069,1.1898,-.4056;3.2148,.7815,-1.6405;-1.2992,-1.3495,1.3207;-3.0654,1.155,1.3598;-3.9072,.795,1.0648;.8388,1.6251,.224;.8923,1.132,1.1269;-2.6163,.4028,1.7908;-.1108,1.4117,-.1821;2.366,.3816,-1.4229;1.8447,.3415,-2.2654;1.8152,-1.998,-.0781;2.1324,-1.213,-.562;-1.4456,-.9489,2.208;-1.6566,-1.6778,2.8004;.9098,.3629,2.4242;.846,.9867,3.1558;.065,-.1457,2.4396;-.8481,-1.6944,-.3289;-1.229,-2.4656,-.7602;.1257,-1.8571,-.2764;-1.3662,.9948,-.7454;-2.0414,1.137,-.0372;-1.2484,.0218,-.7673;1.9366,-1.7692,.8488; 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 625.1635445158 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 2.482e-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 0.015 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:.8059,.2306,-3.5787;.9711,.989,-4.1482;-.0651,.4003,-3.2047;1.5069,1.1898,-.4056;3.2148,.7815,-1.6405;-1.2992,-1.3495,1.3207;-3.0654,1.155,1.3598;-3.9072,.795,1.0648;.8388,1.6251,.224;.8923,1.132,1.1269;-2.6163,.4028,1.7908;-.1108,1.4117,-.1821;2.366,.3816,-1.4229;1.8447,.3415,-2.2654;1.8152,-1.998,-.0781;2.1324,-1.213,-.562;-1.4456,-.9489,2.208;-1.6566,-1.6778,2.8004;.9098,.3629,2.4242;.846,.9867,3.1558;.065,-.1457,2.4396;-.8481,-1.6944,-.3289;-1.229,-2.4656,-.7602;.1257,-1.8571,-.2764;-1.3662,.9948,-.7454;-2.0414,1.137,-.0372;-1.2484,.0218,-.7673;1.9366,-1.7692,.8488; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1999 GEPOL Volume 1053.6615 GEPOL Surface-area 847.7616 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04458780 625.16354452 -1312.20813232 -2177.93157147 865.72343915 -0.14348872 -1369.66397877 682.61939097 2.00648267 44.999924554153 44.999924554153 89.999849108306 -45.134237643287 -4.027234574165 -49.161472217452 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 -531.4314 -530.7944 -530.7046 -530.6228 -530.5788 -530.4766 -530.4458 -530.3256 -530.2838 -31.9334 -30.8971 -30.7762 -30.6132 -30.5198 -30.3452 -30.2007 -30.0619 -29.8926 -17.2161 -16.9950 -16.6474 -16.6056 -16.3344 -16.2724 -16.2095 -16.1125 -16.0527 -15.9276 -13.8577 -13.4890 -13.1783 -12.7392 -12.6031 -12.5189 -12.2113 -12.0849 -11.7114 -10.7975 -10.5284 -10.4728 -10.4351 -10.3747 -10.3371 -10.2104 -10.1416 2.5158 3.5489 4.0412 4.5281 4.7384 5.0009 5.3612 5.7842 6.6405 7.4214 7.7068 7.8622 8.3111 8.8648 9.0186 9.1937 9.5621 10.0372 10.1888 20.6141 21.0261 21.5990 22.6101 22.9060 23.0616 23.3024 23.6794 24.2843 24.4616 24.8117 25.3603 25.6177 25.9564 26.1606 26.2237 26.5681 26.8210 27.1911 27.4216 27.5924 27.9716 28.5118 28.7825 29.0554 29.8895 30.7661 30.8695 30.9647 31.3093 31.5194 31.8570 32.2961 32.3597 32.5922 33.1462 33.5622 34.1351 34.5900 35.0399 35.2352 36.4146 37.0871 38.0344 38.5883 39.0889 46.4761 46.7444 46.9352 47.2035 47.6087 47.7780 47.8481 47.9605 47.9953 48.0774 48.1019 48.1827 48.2349 48.2600 48.3119 48.3531 48.4398 48.5285 48.5997 48.7140 48.8098 48.9879 49.1433 49.4148 49.5960 50.0078 51.2914 51.6504 52.4839 52.8842 53.2701 53.5047 53.8443 54.2692 54.9385 64.9706 67.5540 67.6831 68.7803 69.0812 69.3648 69.6754 70.4205 72.3415 72.8207 73.0482 73.5691 73.5878 74.3763 74.6765 75.2634 75.5379 78.0594 79.1294 686.7957 687.9701 690.2826 690.8185 693.6809 695.0508 695.1711 696.3878 698.4454 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 -0.865872 0.476720 0.473305 0.507696 0.484472 0.478317 -0.901885 0.463990 -0.906704 0.503875 0.464114 0.502555 -0.893289 0.486255 -0.902233 0.469746 -0.890975 0.476421 -0.900705 0.476388 0.477798 -0.897403 0.474199 0.473216 -0.931137 0.467779 0.472135 0.461223 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 8.8659 0.5233 0.5267 0.4923 0.5155 0.5217 8.9019 0.5360 8.9067 0.4961 0.5359 0.4974 8.8933 0.5137 8.9022 0.5303 8.8910 0.5236 8.9007 0.5236 0.5222 8.8974 0.5258 0.5268 8.9311 0.5322 0.5279 0.5388 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 -0.8659 0.4767 0.4733 0.5077 0.4845 0.4783 -0.9019 0.4640 -0.9067 0.5039 0.4641 0.5026 -0.8933 0.4863 -0.9022 0.4697 -0.8910 0.4764 -0.9007 0.4764 0.4778 -0.8974 0.4742 0.4732 -0.9311 0.4678 0.4721 0.4612 1.6941 0.7573 0.7648 0.7688 0.7516 0.7909 1.6489 0.7695 1.6776 0.7736 0.8043 0.7710 1.7167 0.7860 1.6504 0.7974 1.7055 0.7591 1.6715 0.7583 0.7953 1.6939 0.7607 0.8013 1.6433 0.8095 0.7979 0.7761 1.6941 0.7573 0.7648 0.7688 0.7516 0.7909 1.6489 0.7695 1.6776 0.7736 0.8043 0.7710 1.7167 0.7860 1.6504 0.7974 1.7055 0.7591 1.6715 0.7583 0.7953 1.6939 0.7607 0.8013 1.6433 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