Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-.3935,.9711,.8994;.4445,3.9743,1.3621;-2.039,-1.2622,-.7775;-2.67,.4059,-.4104;-2.4556,.9329,-1.2057;-.2504,-.445,-3.185;.1563,-.4113,-4.0566;-3.5866,.6478,-.1496;-.8159,.3552,-3.1212;.8099,3.3159,.7625;.2813,2.4932,.9063;-1.5735,-2.0674,-1.0793;-1.0756,-1.7605,-1.8505;.2532,-2.7738,.7606;.2817,-3.7579,.8283;3.0427,.5789,1.9898;2.3984,-1.5917,.0943;1.569,-2.1479,.3437;2.0162,-.8121,-.4927;3.261,2.2147,1.4962;2.4073,2.6355,1.2628;3.5581,2.6906,2.2775;2.9595,-.3726,2.2445;2.0858,-.4542,2.6653;2.699,-1.1257,.9692;.2234,-.9053,2.8033;-.3575,-1.0934,3.5471;.1547,-1.6749,2.2029;.3925,-5.4616,.9764;1.2438,-5.7053,.5975;-.2492,-5.8333,.362;1.3778,.3215,-1.1356;.7199,.5891,-.455;.8462,.0125,-1.9046;.3013,3.4965,-1.9581;1.0518,2.9839,-2.2873;.4398,3.5159,-.9878;-1.6953,1.7868,-2.6047;-1.006,2.4464,-2.3497;-2.257,2.225,-3.2519;-5.2204,1.0743,.2858;-5.7267,.2565,.3232;-1.2876,.786,.5304;-5.1979,1.3822,1.1988;-.2428,.3404,1.6341;-.4344,-2.541,.0855; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1442.1257273556 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 2.539e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.045 sec Total time needed 0.063 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 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-.3935,.9711,.8994;.4445,3.9743,1.3621;-2.039,-1.2622,-.7775;-2.67,.4059,-.4104;-2.4556,.9329,-1.2057;-.2504,-.445,-3.185;.1563,-.4113,-4.0566;-3.5866,.6478,-.1496;-.8159,.3552,-3.1212;.8099,3.3159,.7625;.2813,2.4932,.9063;-1.5735,-2.0674,-1.0793;-1.0756,-1.7605,-1.8505;.2532,-2.7738,.7606;.2817,-3.7579,.8283;3.0427,.5789,1.9898;2.3984,-1.5917,.0943;1.569,-2.1479,.3437;2.0162,-.8121,-.4927;3.261,2.2147,1.4962;2.4073,2.6355,1.2628;3.5581,2.6906,2.2775;2.9595,-.3726,2.2445;2.0858,-.4542,2.6653;2.699,-1.1257,.9692;.2234,-.9053,2.8033;-.3575,-1.0934,3.5471;.1547,-1.6749,2.2029;.3925,-5.4616,.9764;1.2438,-5.7053,.5975;-.2492,-5.8333,.362;1.3778,.3215,-1.1356;.7199,.5891,-.455;.8462,.0125,-1.9046;.3013,3.4965,-1.9581;1.0518,2.9839,-2.2873;.4398,3.5159,-.9878;-1.6953,1.7868,-2.6047;-1.006,2.4464,-2.3497;-2.257,2.225,-3.2519;-5.2204,1.0743,.2858;-5.7267,.2565,.3232;-1.2876,.786,.5304;-5.1979,1.3822,1.1988;-.2428,.3404,1.6341;-.4344,-2.541,.0855; 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 3271 GEPOL Volume 1734.6680 GEPOL Surface-area 1356.0118 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1144.78900438 1442.12572736 -2586.91473173 -4436.30765400 1849.39292227 -0.15966390 -2282.20572040 1137.41671602 2.00648161 74.999470825666 74.999470825666 149.998941651331 -75.196906016838 -6.715657238768 -81.912563255606 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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0.469626 0.472160 -0.897570 0.484654 -0.926575 0.454779 -0.942021 0.478126 0.468428 -0.908637 0.503695 0.500833 -0.908761 0.462588 0.462151 -0.931357 0.463811 0.497085 -0.890394 0.474507 0.475600 -0.865136 0.474418 0.474358 -0.941851 0.466822 0.468731 -0.907566 0.457400 0.464011 -0.895360 0.473299 0.473307 -0.867501 0.473116 0.472414 0.473066 0.468925 0.476094 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 8.9402 0.5291 0.5391 8.9349 0.5307 8.8979 0.5293 0.5304 0.5278 8.8976 0.5153 8.9266 0.5452 8.9420 0.5219 0.5316 8.9086 0.4963 0.4992 8.9088 0.5374 0.5378 8.9314 0.5362 0.5029 8.8904 0.5255 0.5244 8.8651 0.5256 0.5256 8.9419 0.5332 0.5313 8.9076 0.5426 0.5360 8.8954 0.5267 0.5267 8.8675 0.5269 0.5276 0.5269 0.5311 0.5239 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9402 0.4709 0.4609 -0.9349 0.4693 -0.8979 0.4707 0.4696 0.4722 -0.8976 0.4847 -0.9266 0.4548 -0.9420 0.4781 0.4684 -0.9086 0.5037 0.5008 -0.9088 0.4626 0.4622 -0.9314 0.4638 0.4971 -0.8904 0.4745 0.4756 -0.8651 0.4744 0.4744 -0.9419 0.4668 0.4687 -0.9076 0.4574 0.4640 -0.8954 0.4733 0.4733 -0.8675 0.4731 0.4724 0.4731 0.4689 0.4761 1.6469 0.7640 0.8106 1.6556 0.7975 1.6815 0.7640 0.8069 0.7973 1.6974 0.7826 1.6228 0.8050 1.6586 0.7980 0.8085 1.6775 0.7724 0.7730 1.6362 0.8097 0.7706 1.6340 0.8018 0.7799 1.6981 0.7610 0.7904 1.6934 0.7591 0.7593 1.6250 0.8079 0.8087 1.6407 0.7793 0.8087 1.6950 0.8016 0.7609 1.6872 0.7604 0.8025 0.7605 0.8055 0.8009 1.6469 0.7640 0.8106 1.6556 0.7975 1.6815 0.7640 0.8069 0.7973 1.6974 0.7826 1.6228 0.8050 1.6586 0.7980 0.8085 1.6775 0.7724 0.7730 1.6362 0.8097 0.7706 1.6340 0.8018 0.7799 1.6981 0.7610 0.7904 1.6934 0.7591 0.7593 1.6250 0.8079 0.8087 1.6407 0.7793 0.8087 1.6950 0.8016 0.7609 1.6872 0.7604 0.8025 0.7605 0.8055 0.8009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1495 0.1432 0.6402 0.6568 0.7618 0.1278 0.6823 0.6679 0.6522 0.1570 0.1257 0.7617 0.6539 0.1556 0.1520 0.1390 0.6264 0.1352 0.1354 0.7260 0.1727 0.6351 0.2195 0.1223 0.6233 0.1603 0.1629 0.6441 0.5493 0.5216 0.5393 0.2516 0.6733 0.7717 0.6983 0.2428 0.1017 0.7584 0.6630 0.1433 0.7604 0.7605 0.6562 0.6492 0.7695 0.6733 0.1653 0.6332 0.7596 0.7617 0.7618 0 10 0 32 0 42 0 44 1 9 2 3 2 11 3 4 3 7 3 42 4 37 5 6 5 8 5 33 7 40 8 37 9 10 9 20 9 36 11 12 11 45 13 14 13 17 13 27 13 45 14 28 15 19 15 22 16 17 16 18 16 24 18 31 19 20 19 21 22 23 22 24 23 25 25 26 25 27 25 44 28 29 28 30 31 32 31 33 34 35 34 36 34 38 37 38 37 39 40 41 40 43 -0.020160273 -1144.667986955703 -3.39433 0.25387 -3.14046 0.27368 -0.77585 -0.50218 0.24871 0.19632 0.44503 3.21134 8.16259 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-.3923,.973,.8987;.4507,3.9758,1.3616;-2.0368,-1.2628,-.7772;-2.6679,.4048,-.4119;-2.4551,.9326,-1.207;-.2512,-.4441,-3.1822;.1556,-.4105,-4.0538;-3.5836,.6466,-.1494;-.8178,.3554,-3.1186;.8135,3.3155,.7624;.2825,2.495,.9082;-1.5712,-2.068,-1.0787;-1.0736,-1.7616,-1.8501;.2525,-2.7727,.7616;.2821,-3.7566,.8292;3.0403,.5775,1.9882;2.3971,-1.5903,.094;1.5665,-2.1462,.3405;2.0179,-.8082,-.4917;3.2606,2.2126,1.4998;2.4109,2.6319,1.2538;3.5479,2.6895,2.2846;2.9579,-.3735,2.2446;2.0839,-.4547,2.6648;2.6966,-1.1279,.9711;.2218,-.9049,2.8014;-.3604,-1.0921,3.5444;.1533,-1.6743,2.2007;.3913,-5.4605,.9759;1.2433,-5.702,.5975;-.2505,-5.8301,.3603;1.3781,.3235,-1.1355;.7203,.5925,-.4552;.8456,.013,-1.9036;.2967,3.4917,-1.9564;1.0454,2.9862,-2.2909;.4421,3.5098,-.9881;-1.6973,1.7858,-2.6044;-1.0063,2.4437,-2.3481;-2.2563,2.2242,-3.2535;-5.2179,1.0737,.2867;-5.7231,.2552,.3251;-1.2855,.7867,.5287;-5.1914,1.3783,1.1997;-.2416,.3419,1.6329;-.4349,-2.5399,.086; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1442.7321127705 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 2.537e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.043 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 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-.3923,.973,.8987;.4507,3.9758,1.3616;-2.0368,-1.2628,-.7772;-2.6679,.4048,-.4119;-2.4551,.9326,-1.207;-.2512,-.4441,-3.1822;.1556,-.4105,-4.0538;-3.5836,.6466,-.1494;-.8178,.3554,-3.1186;.8135,3.3155,.7624;.2825,2.495,.9082;-1.5712,-2.068,-1.0787;-1.0736,-1.7616,-1.8501;.2525,-2.7727,.7616;.2821,-3.7566,.8292;3.0403,.5775,1.9882;2.3971,-1.5903,.094;1.5665,-2.1462,.3405;2.0179,-.8082,-.4917;3.2606,2.2126,1.4998;2.4109,2.6319,1.2538;3.5479,2.6895,2.2846;2.9579,-.3735,2.2446;2.0839,-.4547,2.6648;2.6966,-1.1279,.9711;.2218,-.9049,2.8014;-.3604,-1.0921,3.5444;.1533,-1.6743,2.2007;.3913,-5.4605,.9759;1.2433,-5.702,.5975;-.2505,-5.8301,.3603;1.3781,.3235,-1.1355;.7203,.5925,-.4552;.8456,.013,-1.9036;.2967,3.4917,-1.9564;1.0454,2.9862,-2.2909;.4421,3.5098,-.9881;-1.6973,1.7858,-2.6044;-1.0063,2.4437,-2.3481;-2.2563,2.2242,-3.2535;-5.2179,1.0737,.2867;-5.7231,.2552,.3251;-1.2855,.7867,.5287;-5.1914,1.3783,1.1997;-.2416,.3419,1.6329;-.4349,-2.5399,.086; 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 3266 GEPOL Volume 1733.7446 GEPOL Surface-area 1354.9028 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.78912274 1442.73211277 -2587.52123551 -4437.49590215 1849.97466663 -0.15961880 -2282.22405169 1137.43492895 2.00646560 74.999472963777 74.999472963777 149.998945927555 -75.199417083069 -6.716045452729 -81.915462535799 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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-10.0306 -9.9598 2.4677 3.4671 3.6165 3.8070 4.0616 4.5330 4.8347 4.9928 5.2664 5.8228 5.9389 6.1870 6.2128 6.6093 6.9017 7.2739 7.7240 7.9755 8.2206 8.5046 8.8969 8.9967 9.1728 9.3928 9.4861 9.7230 9.7604 9.9953 10.1146 10.2718 10.3517 20.5581 20.7965 21.5699 21.9958 22.3652 22.7114 23.0393 23.1436 23.2520 23.3065 23.6523 23.9197 23.9726 24.2024 24.5459 24.9259 25.0128 25.1815 25.2995 25.3807 25.5850 25.8125 26.0644 26.1073 26.3210 26.5285 26.7156 26.9145 27.0696 27.2651 27.5536 27.7228 27.8160 28.0626 28.1813 28.4532 28.8546 29.1679 29.3901 29.7297 30.0500 30.2564 30.4661 30.6605 30.9167 31.1253 31.1892 31.3249 31.4624 31.7003 31.7796 31.9212 32.0011 32.1024 32.4549 32.6399 32.8232 32.9966 33.2203 33.4345 33.7591 34.1016 34.6605 34.8233 35.0869 35.4827 36.6638 37.2028 37.4294 37.9025 38.1747 38.4231 38.7078 39.1485 39.6907 39.9479 46.4768 46.5677 46.7759 47.0870 47.3950 47.7050 47.8784 47.9432 48.0049 48.0581 48.1162 48.1428 48.2045 48.2612 48.2702 48.3030 48.3315 48.3364 48.3510 48.3607 48.3917 48.3995 48.4818 48.5073 48.5427 48.5732 48.6444 48.6703 48.6970 48.7282 48.7512 48.7948 48.8333 48.8999 48.9238 48.9531 49.0280 49.3227 49.4187 49.8773 50.3756 50.6158 51.0230 51.1588 51.9507 52.6355 52.9996 53.1662 53.4158 53.5324 53.6116 53.8193 54.0638 54.4213 54.7761 54.9453 55.2017 55.3860 56.3444 65.0051 65.0685 67.6053 67.9225 68.1389 68.6023 68.9613 69.5410 69.6491 70.2565 70.3513 71.4847 72.3612 72.4348 72.5096 72.9053 73.0775 73.5884 73.9391 74.0525 74.2118 74.4777 74.9297 75.0882 75.1759 75.3439 75.7423 76.0372 76.2137 78.3714 78.9639 687.0575 687.5500 687.9584 689.8075 690.2258 691.3303 692.1245 693.7484 694.2916 695.2392 695.6206 696.1771 696.7571 697.5047 698.7058 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.940274 0.470901 0.460968 -0.935029 0.469433 -0.897908 0.470737 0.469549 0.472235 -0.897563 0.484691 -0.926655 0.454882 -0.942126 0.478125 0.468524 -0.908807 0.503588 0.500846 -0.908890 0.462733 0.462267 -0.931498 0.463806 0.497048 -0.890613 0.474472 0.475702 -0.865161 0.474438 0.474386 -0.942057 0.466834 0.468740 -0.907646 0.457561 0.464207 -0.895640 0.473679 0.473314 -0.867476 0.473092 0.472408 0.472962 0.468943 0.476272 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 8.9403 0.5291 0.5390 8.9350 0.5306 8.8979 0.5293 0.5305 0.5278 8.8976 0.5153 8.9267 0.5451 8.9421 0.5219 0.5315 8.9088 0.4964 0.4992 8.9089 0.5373 0.5377 8.9315 0.5362 0.5030 8.8906 0.5255 0.5243 8.8652 0.5256 0.5256 8.9421 0.5332 0.5313 8.9076 0.5424 0.5358 8.8956 0.5263 0.5267 8.8675 0.5269 0.5276 0.5270 0.5311 0.5237 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9403 0.4709 0.4610 -0.9350 0.4694 -0.8979 0.4707 0.4695 0.4722 -0.8976 0.4847 -0.9267 0.4549 -0.9421 0.4781 0.4685 -0.9088 0.5036 0.5008 -0.9089 0.4627 0.4623 -0.9315 0.4638 0.4970 -0.8906 0.4745 0.4757 -0.8652 0.4744 0.4744 -0.9421 0.4668 0.4687 -0.9076 0.4576 0.4642 -0.8956 0.4737 0.4733 -0.8675 0.4731 0.4724 0.4730 0.4689 0.4763 1.6469 0.7640 0.8105 1.6555 0.7973 1.6816 0.7640 0.8070 0.7972 1.6975 0.7825 1.6229 0.8050 1.6586 0.7980 0.8084 1.6772 0.7725 0.7730 1.6362 0.8097 0.7706 1.6338 0.8019 0.7799 1.6979 0.7610 0.7904 1.6934 0.7591 0.7593 1.6248 0.8078 0.8086 1.6408 0.7790 0.8087 1.6949 0.8012 0.7609 1.6872 0.7604 0.8025 0.7606 0.8055 0.8007 1.6469 0.7640 0.8105 1.6555 0.7973 1.6816 0.7640 0.8070 0.7972 1.6975 0.7825 1.6229 0.8050 1.6586 0.7980 0.8084 1.6772 0.7725 0.7730 1.6362 0.8097 0.7706 1.6338 0.8019 0.7799 1.6979 0.7610 0.7904 1.6934 0.7591 0.7593 1.6248 0.8078 0.8086 1.6408 0.7790 0.8087 1.6949 0.8012 0.7609 1.6872 0.7604 0.8025 0.7606 0.8055 0.8007 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.1494 0.1433 0.6403 0.6567 0.7618 0.1278 0.6821 0.6675 0.6524 0.1569 0.1260 0.7616 0.6535 0.1558 0.1519 0.1393 0.6264 0.1353 0.1356 0.7258 0.1731 0.6350 0.2197 0.1227 0.6227 0.1604 0.1630 0.6439 0.5493 0.5215 0.5391 0.2517 0.6732 0.7716 0.6982 0.2429 0.1018 0.7584 0.6625 0.1434 0.7604 0.7605 0.6560 0.6489 0.7694 0.6731 0.1656 0.6323 0.7596 0.7618 0.7619 0 10 0 32 0 42 0 44 1 9 2 3 2 11 3 4 3 7 3 42 4 37 5 6 5 8 5 33 7 40 8 37 9 10 9 20 9 36 11 12 11 45 13 14 13 17 13 27 13 45 14 28 15 19 15 22 16 17 16 18 16 24 18 31 19 20 19 21 22 23 22 24 23 25 25 26 25 27 25 44 28 29 28 30 31 32 31 33 34 35 34 36 34 38 37 38 37 39 40 41 40 43 -0.020180528 -1144.667998481183 -3.38868 0.25426 -3.13441 0.28006 -0.77092 -0.49086 0.23335 0.19302 0.42637 3.20114 8.13664 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-.3923,.973,.8987;.4507,3.9758,1.3616;-2.0368,-1.2628,-.7772;-2.6679,.4048,-.4119;-2.4551,.9326,-1.207;-.2512,-.4441,-3.1822;.1556,-.4105,-4.0538;-3.5836,.6466,-.1494;-.8178,.3554,-3.1186;.8135,3.3155,.7624;.2825,2.495,.9082;-1.5712,-2.068,-1.0787;-1.0736,-1.7616,-1.8501;.2525,-2.7727,.7616;.2821,-3.7566,.8292;3.0403,.5775,1.9882;2.3971,-1.5903,.094;1.5665,-2.1462,.3405;2.0179,-.8082,-.4917;3.2606,2.2126,1.4998;2.4109,2.6319,1.2538;3.5479,2.6895,2.2846;2.9579,-.3735,2.2446;2.0839,-.4547,2.6648;2.6966,-1.1279,.9711;.2218,-.9049,2.8014;-.3604,-1.0921,3.5444;.1533,-1.6743,2.2007;.3913,-5.4605,.9759;1.2433,-5.702,.5975;-.2505,-5.8301,.3603;1.3781,.3235,-1.1355;.7203,.5925,-.4552;.8456,.013,-1.9036;.2967,3.4917,-1.9564;1.0454,2.9862,-2.2909;.4421,3.5098,-.9881;-1.6973,1.7858,-2.6044;-1.0063,2.4437,-2.3481;-2.2563,2.2242,-3.2535;-5.2179,1.0737,.2867;-5.7231,.2552,.3251;-1.2855,.7867,.5287;-5.1914,1.3783,1.1997;-.2416,.3419,1.6329;-.4349,-2.5399,.086; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1442.7321127705 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 2.537e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.039 sec Total time needed 0.057 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 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-.3923,.973,.8987;.4507,3.9758,1.3616;-2.0368,-1.2628,-.7772;-2.6679,.4048,-.4119;-2.4551,.9326,-1.207;-.2512,-.4441,-3.1822;.1556,-.4105,-4.0538;-3.5836,.6466,-.1494;-.8178,.3554,-3.1186;.8135,3.3155,.7624;.2825,2.495,.9082;-1.5712,-2.068,-1.0787;-1.0736,-1.7616,-1.8501;.2525,-2.7727,.7616;.2821,-3.7566,.8292;3.0403,.5775,1.9882;2.3971,-1.5903,.094;1.5665,-2.1462,.3405;2.0179,-.8082,-.4917;3.2606,2.2126,1.4998;2.4109,2.6319,1.2538;3.5479,2.6895,2.2846;2.9579,-.3735,2.2446;2.0839,-.4547,2.6648;2.6966,-1.1279,.9711;.2218,-.9049,2.8014;-.3604,-1.0921,3.5444;.1533,-1.6743,2.2007;.3913,-5.4605,.9759;1.2433,-5.702,.5975;-.2505,-5.8301,.3603;1.3781,.3235,-1.1355;.7203,.5925,-.4552;.8456,.013,-1.9036;.2967,3.4917,-1.9564;1.0454,2.9862,-2.2909;.4421,3.5098,-.9881;-1.6973,1.7858,-2.6044;-1.0063,2.4437,-2.3481;-2.2563,2.2242,-3.2535;-5.2179,1.0737,.2867;-5.7231,.2552,.3251;-1.2855,.7867,.5287;-5.1914,1.3783,1.1997;-.2416,.3419,1.6329;-.4349,-2.5399,.086; 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 3266 GEPOL Volume 1733.7446 GEPOL Surface-area 1354.9028 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.78906922 1442.73211277 -2587.52118199 -4437.49282285 1849.97164086 -0.15961885 -2282.22055896 1137.43148974 2.00646859 74.999472956541 74.999472956541 149.998945913082 -75.199320494491 -6.716042471659 -81.915362966149 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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