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 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 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 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.1618,-3.957,.9682;-1.9653,2.1937,.8571;.6766,3.5482,-2.6971;.306,-.1698,1.7022;-.4696,-.6609,1.3429;-.6054,2.3623,2.05;-.2792,1.4331,2.0271;.8233,.0787,.8963;-.8284,2.5462,2.9677;-2.571,1.9659,.126;-1.981,1.5512,-.5349;-.184,3.5879,-2.2684;-.4597,2.6558,-2.2038;2.9214,-2.0022,-.5953;2.2256,-2.5337,-1.026;2.7717,-2.163,.351;-3.9307,-.1086,1.1623;-4.6001,-.3537,.517;-3.486,.6849,.775;3.0751,2.6609,-.3145;3.608,2.5796,.482;2.2996,3.2106,-.0457;-1.7659,-1.6478,.6808;-2.6029,-1.1706,.8905;-1.6931,-1.6299,-.2924;1.6406,.4031,-.5543;2.1804,-.4131,-.6599;2.2501,1.1757,-.4804;-.7615,.9074,-1.7241;.1088,.7212,-1.3093;-1.065,.0409,-2.0476;.6928,-3.4356,-1.5381;.3818,-3.712,-.6398;.8013,-4.2502,-2.0395;1.887,-2.4001,2.0668;1.3466,-1.581,2.0682;2.259,-2.4709,2.9513;-1.3853,-1.7822,-2.1209;-2.0956,-2.2811,-2.5356;-.6318,-2.4067,-2.0317;.8438,4.0434,.3093;.3581,3.4774,.936;.5796,-3.5372,1.445;.3981,3.9144,-.551;-.8566,-3.2757,.9861; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1453.9885802193 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 3.162e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.031 sec 0 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:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.1618,-3.957,.9682;-1.9653,2.1937,.8571;.6766,3.5482,-2.6971;.306,-.1698,1.7022;-.4696,-.6609,1.3429;-.6054,2.3623,2.05;-.2792,1.4331,2.0271;.8233,.0787,.8963;-.8284,2.5462,2.9677;-2.571,1.9659,.126;-1.981,1.5512,-.5349;-.184,3.5879,-2.2684;-.4597,2.6558,-2.2038;2.9214,-2.0022,-.5953;2.2256,-2.5337,-1.026;2.7717,-2.163,.351;-3.9307,-.1086,1.1623;-4.6001,-.3537,.517;-3.486,.6849,.775;3.0751,2.6609,-.3145;3.608,2.5796,.482;2.2996,3.2106,-.0457;-1.7659,-1.6478,.6808;-2.6029,-1.1706,.8905;-1.6931,-1.6299,-.2924;1.6406,.4031,-.5543;2.1804,-.4131,-.6599;2.2501,1.1757,-.4804;-.7615,.9074,-1.7241;.1088,.7212,-1.3093;-1.065,.0409,-2.0476;.6928,-3.4356,-1.5381;.3818,-3.712,-.6398;.8013,-4.2502,-2.0395;1.887,-2.4001,2.0668;1.3466,-1.581,2.0682;2.259,-2.4709,2.9513;-1.3853,-1.7822,-2.1209;-2.0956,-2.2811,-2.5356;-.6318,-2.4067,-2.0317;.8438,4.0434,.3093;.3581,3.4774,.936;.5796,-3.5372,1.445;.3981,3.9144,-.551;-.8566,-3.2757,.9861; 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 3204 GEPOL Volume 1715.5004 GEPOL Surface-area 1310.9650 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34390633 1453.98858022 -2598.33248654 -4477.67977191 1879.34728537 -0.10187889 -2281.42248114 1137.07857481 2.00638947 74.999851125704 74.999851125704 149.999702251407 -75.162964072678 -6.714503858055 -81.877467930733 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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3.9126 4.0742 4.5718 4.8062 4.9239 5.3840 5.5549 6.0790 6.5058 6.5839 6.9735 7.3781 7.6504 8.0701 8.5478 8.8025 8.8385 8.9412 9.1049 9.2340 9.3718 9.4585 9.7038 9.7708 9.7920 9.9900 10.0425 10.2654 21.9385 22.1627 22.2177 22.5666 22.7968 23.0840 23.2750 23.5346 23.6788 23.8712 24.0818 24.4101 24.5780 24.7776 24.9594 25.2137 25.2509 25.3637 25.5397 25.8802 25.9487 26.1036 26.4524 26.6180 26.8988 26.9546 27.2716 27.3477 27.4132 27.6098 28.0243 28.1307 28.4036 28.6900 28.8252 29.1849 29.2142 29.5856 29.8074 30.1142 30.3333 30.4437 30.6535 30.8199 30.8537 31.4640 31.5878 31.8404 32.0672 32.2818 32.4407 32.5747 32.7997 32.8324 32.9571 33.1048 33.6078 33.7909 34.0007 34.2127 34.4242 34.7985 35.2623 35.4000 35.8521 36.1632 37.4326 37.6487 38.4354 38.7496 39.3052 39.5408 40.0865 40.4791 41.0640 46.1329 47.1300 47.2654 47.8640 48.0945 48.1282 48.1698 48.2339 48.3442 48.3744 48.3767 48.4045 48.4515 48.4806 48.5107 48.5267 48.5495 48.5746 48.5973 48.6586 48.6718 48.6917 48.7427 48.8071 48.8228 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0.463571 -0.930790 0.455132 0.449640 -0.919575 0.456844 0.459606 -0.917441 0.458409 0.459155 -0.938450 0.462890 0.454908 -0.944826 0.463244 0.465739 -0.937723 0.467402 0.468361 -0.895431 0.467442 0.471436 -0.897178 0.466051 0.469392 -0.897682 0.469255 0.472575 -0.944961 0.455139 0.454626 0.448697 0.455750 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 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 8.9326 0.5465 0.5410 8.9416 0.5389 8.8975 0.5280 0.5317 0.5302 8.9489 0.5475 8.9068 0.5364 8.9308 0.5449 0.5504 8.9196 0.5432 0.5404 8.9174 0.5416 0.5408 8.9384 0.5371 0.5451 8.9448 0.5368 0.5343 8.9377 0.5326 0.5316 8.8954 0.5326 0.5286 8.8972 0.5339 0.5306 8.8977 0.5307 0.5274 8.9450 0.5449 0.5454 0.5513 0.5442 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 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1.6440 0.8044 0.8003 1.6946 0.8077 0.7629 1.6809 0.8049 0.7656 1.6831 0.7652 0.7985 1.5953 0.8160 0.8160 0.8233 0.8109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1774 0.6907 0.7035 0.1289 0.6882 0.7746 0.6542 0.1549 0.6344 0.1452 0.1549 0.6398 0.7621 0.1187 0.1639 0.6850 0.1702 0.1320 0.6904 0.1394 0.1110 0.6938 0.7126 0.1667 0.1218 0.1032 0.7764 0.6446 0.1699 0.7750 0.6456 0.1737 0.1710 0.6427 0.6792 0.1072 0.1273 0.6434 0.6342 0.1389 0.6575 0.6874 0.1079 0.6261 0.7616 0.1454 0.6539 0.7631 0.1255 0.7628 0.6503 0.6949 0.6849 0 32 0 42 0 44 1 5 1 9 2 11 3 4 3 6 3 7 3 35 4 22 5 6 5 8 5 41 7 25 9 10 9 18 10 28 11 12 11 43 12 28 13 14 13 15 13 26 14 31 15 34 16 17 16 18 16 23 19 20 19 21 19 27 21 40 22 23 22 24 22 44 24 37 25 26 25 27 25 29 28 29 28 30 30 37 31 32 31 33 31 39 34 35 34 36 34 42 37 38 37 39 40 41 40 43 -0.020702433 -1144.216618703983 0.04332 0.09094 0.13426 -2.89962 -0.43371 -3.33332 0.41486 -0.07927 0.33560 3.35286 8.52230 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 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 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 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.1616,-3.9568,.9675;-1.9683,2.1896,.861;.6733,3.5481,-2.7023;.3066,-.1698,1.7028;-.4701,-.6619,1.3471;-.6067,2.3624,2.0493;-.2709,1.4363,2.0283;.8191,.081,.8947;-.8255,2.5482,2.9676;-2.5711,1.9671,.1258;-1.9798,1.5494,-.5322;-.1842,3.5864,-2.2674;-.4597,2.6542,-2.2047;2.9216,-2.0023,-.5958;2.2259,-2.5334,-1.0272;2.7724,-2.1648,.3503;-3.9343,-.1078,1.1612;-4.5945,-.3568,.5071;-3.4863,.6856,.7772;3.0773,2.6611,-.312;3.6004,2.577,.491;2.3008,3.2133,-.0513;-1.7663,-1.6471,.6821;-2.6023,-1.1679,.8919;-1.6938,-1.6306,-.2912;1.641,.4034,-.5542;2.181,-.4127,-.6585;2.2503,1.1762,-.4808;-.7616,.907,-1.7232;.1086,.721,-1.3082;-1.0643,.0407,-2.0482;.6932,-3.4354,-1.5389;.3799,-3.711,-.6411;.8004,-4.25,-2.0405;1.8871,-2.4014,2.0668;1.3533,-1.5779,2.0662;2.2566,-2.4746,2.952;-1.3855,-1.7818,-2.12;-2.0966,-2.2801,-2.5342;-.632,-2.4067,-2.0321;.8443,4.0434,.3079;.3585,3.4782,.9355;.5791,-3.5372,1.4453;.3978,3.9145,-.5521;-.8573,-3.2764,.9864; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1453.8938302073 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 3.155e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 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:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.1616,-3.9568,.9675;-1.9683,2.1896,.861;.6733,3.5481,-2.7023;.3066,-.1698,1.7028;-.4701,-.6619,1.3471;-.6067,2.3624,2.0493;-.2709,1.4363,2.0283;.8191,.081,.8947;-.8255,2.5482,2.9676;-2.5711,1.9671,.1258;-1.9798,1.5494,-.5322;-.1842,3.5864,-2.2674;-.4597,2.6542,-2.2047;2.9216,-2.0023,-.5958;2.2259,-2.5334,-1.0272;2.7724,-2.1648,.3503;-3.9343,-.1078,1.1612;-4.5945,-.3568,.5071;-3.4863,.6856,.7772;3.0773,2.6611,-.312;3.6004,2.577,.491;2.3008,3.2133,-.0513;-1.7663,-1.6471,.6821;-2.6023,-1.1679,.8919;-1.6938,-1.6306,-.2912;1.641,.4034,-.5542;2.181,-.4127,-.6585;2.2503,1.1762,-.4808;-.7616,.907,-1.7232;.1086,.721,-1.3082;-1.0643,.0407,-2.0482;.6932,-3.4354,-1.5389;.3799,-3.711,-.6411;.8004,-4.25,-2.0405;1.8871,-2.4014,2.0668;1.3533,-1.5779,2.0662;2.2566,-2.4746,2.952;-1.3855,-1.7818,-2.12;-2.0966,-2.2801,-2.5342;-.632,-2.4067,-2.0321;.8443,4.0434,.3079;.3585,3.4782,.9355;.5791,-3.5372,1.4453;.3978,3.9145,-.5521;-.8573,-3.2764,.9864; 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 3204 GEPOL Volume 1715.6504 GEPOL Surface-area 1311.5199 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34391007 1453.89383021 -2598.23774028 -4477.48438721 1879.24664693 -0.10202396 -2281.41702824 1137.07311816 2.00639430 74.999845025815 74.999845025815 149.999690051630 -75.162261618741 -6.714420065958 -81.876681684699 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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0.463579 -0.930716 0.455176 0.449656 -0.919383 0.456854 0.459444 -0.917345 0.458385 0.459082 -0.938434 0.462707 0.454888 -0.944853 0.463245 0.465633 -0.937623 0.467499 0.468354 -0.895452 0.467451 0.471443 -0.897147 0.466025 0.469386 -0.897610 0.469262 0.472558 -0.945088 0.454951 0.454634 0.448856 0.455760 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 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 8.9326 0.5464 0.5410 8.9417 0.5390 8.8973 0.5280 0.5315 0.5302 8.9490 0.5476 8.9069 0.5364 8.9307 0.5448 0.5503 8.9194 0.5431 0.5406 8.9173 0.5416 0.5409 8.9384 0.5373 0.5451 8.9449 0.5368 0.5344 8.9376 0.5325 0.5316 8.8955 0.5325 0.5286 8.8971 0.5340 0.5306 8.8976 0.5307 0.5274 8.9451 0.5450 0.5454 0.5511 0.5442 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 -0.9326 0.4536 0.4590 -0.9417 0.4610 -0.8973 0.4720 0.4685 0.4698 -0.9490 0.4524 -0.9069 0.4636 -0.9307 0.4552 0.4497 -0.9194 0.4569 0.4594 -0.9173 0.4584 0.4591 -0.9384 0.4627 0.4549 -0.9449 0.4632 0.4656 -0.9376 0.4675 0.4684 -0.8955 0.4675 0.4714 -0.8971 0.4660 0.4694 -0.8976 0.4693 0.4726 -0.9451 0.4550 0.4546 0.4489 0.4558 1.6164 0.8174 0.7738 1.6488 0.8137 1.6877 0.8000 0.8043 0.7647 1.5936 0.8198 1.6330 0.8052 1.6146 0.8140 0.8163 1.6229 0.7758 0.8172 1.6249 0.7743 0.8172 1.6403 0.8158 0.8154 1.6386 0.8138 0.8116 1.6442 0.8042 0.8004 1.6946 0.8077 0.7629 1.6810 0.8049 0.7656 1.6832 0.7652 0.7985 1.5952 0.8162 0.8161 0.8232 0.8108 1.6164 0.8174 0.7738 1.6488 0.8137 1.6877 0.8000 0.8043 0.7647 1.5936 0.8198 1.6330 0.8052 1.6146 0.8140 0.8163 1.6229 0.7758 0.8172 1.6249 0.7743 0.8172 1.6403 0.8158 0.8154 1.6386 0.8138 0.8116 1.6442 0.8042 0.8004 1.6946 0.8077 0.7629 1.6810 0.8049 0.7656 1.6832 0.7652 0.7985 1.5952 0.8162 0.8161 0.8232 0.8108 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.1774 0.6906 0.7037 0.1291 0.6880 0.7746 0.6544 0.1548 0.6342 0.1451 0.1548 0.6400 0.7621 0.1187 0.1637 0.6850 0.1702 0.1321 0.6902 0.1396 0.1113 0.6937 0.7127 0.1667 0.1218 0.1030 0.7764 0.6448 0.1699 0.7750 0.6458 0.1737 0.1709 0.6429 0.6792 0.1070 0.1273 0.6434 0.6344 0.1388 0.6574 0.6873 0.1080 0.6261 0.7616 0.1454 0.6541 0.7631 0.1257 0.7628 0.6503 0.6951 0.6846 0 32 0 42 0 44 1 5 1 9 2 11 3 4 3 6 3 7 3 35 4 22 5 6 5 8 5 41 7 25 9 10 9 18 10 28 11 12 11 43 12 28 13 14 13 15 13 26 14 31 15 34 16 17 16 18 16 23 19 20 19 21 19 27 21 40 22 23 22 24 22 44 24 37 25 26 25 27 25 29 28 29 28 30 30 37 31 32 31 33 31 39 34 35 34 36 34 42 37 38 37 39 40 41 40 43 -0.020700349 -1144.216633933468 0.04743 0.09168 0.13912 -2.90118 -0.43577 -3.33695 0.41083 -0.07965 0.33118 3.35623 8.53086 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 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 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 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.1616,-3.9568,.9675;-1.9683,2.1896,.861;.6733,3.5481,-2.7023;.3066,-.1698,1.7028;-.4701,-.6619,1.3471;-.6067,2.3624,2.0493;-.2709,1.4363,2.0283;.8191,.081,.8947;-.8255,2.5482,2.9676;-2.5711,1.9671,.1258;-1.9798,1.5494,-.5322;-.1842,3.5864,-2.2674;-.4597,2.6542,-2.2047;2.9216,-2.0023,-.5958;2.2259,-2.5334,-1.0272;2.7724,-2.1648,.3503;-3.9343,-.1078,1.1612;-4.5945,-.3568,.5071;-3.4863,.6856,.7772;3.0773,2.6611,-.312;3.6004,2.577,.491;2.3008,3.2133,-.0513;-1.7663,-1.6471,.6821;-2.6023,-1.1679,.8919;-1.6938,-1.6306,-.2912;1.641,.4034,-.5542;2.181,-.4127,-.6585;2.2503,1.1762,-.4808;-.7616,.907,-1.7232;.1086,.721,-1.3082;-1.0643,.0407,-2.0482;.6932,-3.4354,-1.5389;.3799,-3.711,-.6411;.8004,-4.25,-2.0405;1.8871,-2.4014,2.0668;1.3533,-1.5779,2.0662;2.2566,-2.4746,2.952;-1.3855,-1.7818,-2.12;-2.0966,-2.2801,-2.5342;-.632,-2.4067,-2.0321;.8443,4.0434,.3079;.3585,3.4782,.9355;.5791,-3.5372,1.4453;.3978,3.9145,-.5521;-.8573,-3.2764,.9864; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1453.8938302073 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 3.155e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.029 sec 0 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:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.1616,-3.9568,.9675;-1.9683,2.1896,.861;.6733,3.5481,-2.7023;.3066,-.1698,1.7028;-.4701,-.6619,1.3471;-.6067,2.3624,2.0493;-.2709,1.4363,2.0283;.8191,.081,.8947;-.8255,2.5482,2.9676;-2.5711,1.9671,.1258;-1.9798,1.5494,-.5322;-.1842,3.5864,-2.2674;-.4597,2.6542,-2.2047;2.9216,-2.0023,-.5958;2.2259,-2.5334,-1.0272;2.7724,-2.1648,.3503;-3.9343,-.1078,1.1612;-4.5945,-.3568,.5071;-3.4863,.6856,.7772;3.0773,2.6611,-.312;3.6004,2.577,.491;2.3008,3.2133,-.0513;-1.7663,-1.6471,.6821;-2.6023,-1.1679,.8919;-1.6938,-1.6306,-.2912;1.641,.4034,-.5542;2.181,-.4127,-.6585;2.2503,1.1762,-.4808;-.7616,.907,-1.7232;.1086,.721,-1.3082;-1.0643,.0407,-2.0482;.6932,-3.4354,-1.5389;.3799,-3.711,-.6411;.8004,-4.25,-2.0405;1.8871,-2.4014,2.0668;1.3533,-1.5779,2.0662;2.2566,-2.4746,2.952;-1.3855,-1.7818,-2.12;-2.0966,-2.2801,-2.5342;-.632,-2.4067,-2.0321;.8443,4.0434,.3079;.3585,3.4782,.9355;.5791,-3.5372,1.4453;.3978,3.9145,-.5521;-.8573,-3.2764,.9864; 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 3204 GEPOL Volume 1715.6504 GEPOL Surface-area 1311.5199 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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