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:2.2872,2.9572,.0629;-1.467,3.2944,.3569;-.0901,3.1914,1.9463;3.4863,-.777,-.1629;4.4334,-.8699,-.3058;2.4686,.9703,-1.9466;2.4798,1.7516,-1.3642;3.1671,-.1666,-.8741;1.5435,.6526,-1.8798;-2.3175,2.9474,-.0072;-2.9547,3.6628,.0769;-.0727,3.7761,1.1811;.762,3.541,.721;-2.4794,.928,-1.9252;-2.4456,1.7036,-1.3348;-2.9131,.2385,-1.3865;-1.9937,-3.226,-.1297;-1.4152,-3.1078,-.9084;-1.379,-3.111,.617;-2.5679,.7909,1.7618;-2.561,1.6009,1.2163;-2.9537,.1161,1.1685;-3.4646,-1.0025,-.1531;-4.3903,-1.2642,-.1586;-2.9397,-1.8441,-.1432;2.031,-3.1354,-.2;2.5719,-2.3201,-.2059;1.4197,-3.0379,-.953;-.0193,-.0431,-1.4327;-.8894,.3515,-1.6882;-.0025,-.0067,-.4479;.1422,-2.6664,1.644;.3862,-3.0284,2.5016;.8885,-2.8832,1.0282;.0043,.0329,1.3079;.0319,-.9271,1.5133;-.9047,.333,1.5475;-.0487,-2.6411,-2.0149;-.0519,-1.6639,-1.8521;-.0668,-2.7508,-2.9706;2.5365,.967,1.8277;2.9828,.3255,1.2428;2.4458,2.2671,.7575;1.596,.6954,1.7813;2.9938,3.6019,.1705; 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 1469.4949139832 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 3.093e-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 0.016 sec Total time needed 0.033 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:2.2872,2.9572,.0629;-1.467,3.2944,.3569;-.0901,3.1914,1.9463;3.4863,-.777,-.1629;4.4334,-.8699,-.3058;2.4686,.9703,-1.9466;2.4798,1.7516,-1.3642;3.1671,-.1666,-.8741;1.5435,.6526,-1.8798;-2.3175,2.9474,-.0072;-2.9547,3.6628,.0769;-.0727,3.7761,1.1811;.762,3.541,.721;-2.4794,.928,-1.9252;-2.4456,1.7036,-1.3348;-2.9131,.2385,-1.3865;-1.9937,-3.226,-.1297;-1.4152,-3.1078,-.9084;-1.379,-3.111,.617;-2.5679,.7909,1.7618;-2.561,1.6009,1.2163;-2.9537,.1161,1.1685;-3.4646,-1.0025,-.1531;-4.3903,-1.2642,-.1586;-2.9397,-1.8441,-.1432;2.031,-3.1354,-.2;2.5719,-2.3201,-.2059;1.4197,-3.0379,-.953;-.0193,-.0431,-1.4327;-.8894,.3515,-1.6882;-.0025,-.0067,-.4479;.1422,-2.6664,1.644;.3862,-3.0284,2.5016;.8885,-2.8832,1.0282;.0043,.0329,1.3079;.0319,-.9271,1.5133;-.9047,.333,1.5475;-.0487,-2.6411,-2.0149;-.0519,-1.6639,-1.8521;-.0668,-2.7508,-2.9706;2.5365,.967,1.8277;2.9828,.3255,1.2428;2.4458,2.2671,.7575;1.596,.6954,1.7813;2.9938,3.6019,.1705; 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 3175 GEPOL Volume 1710.3359 GEPOL Surface-area 1302.9222 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34980536 1469.49491398 -2613.84471935 -4509.25663464 1895.41191529 -0.09108476 -2281.43291306 1137.08310770 2.00639065 74.999804097851 74.999804097851 149.999608195702 -75.163842924278 -6.717788187802 -81.881631112080 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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3.6631 4.3626 4.5191 4.5400 5.0542 5.4506 6.1560 6.4545 6.4992 6.5432 6.7620 7.1857 7.8902 8.1599 8.5168 8.6861 8.8692 9.0998 9.3473 9.3899 9.4494 9.6336 9.7097 9.8366 9.9596 10.0514 10.1747 10.3061 21.6646 21.7215 22.4453 22.6277 22.7089 22.9563 23.2606 23.5530 23.7512 23.8036 24.0446 24.3454 24.4644 24.6870 24.9072 25.0209 25.1082 25.2751 25.5886 25.6582 25.8120 25.9988 26.0442 26.4072 26.8905 27.0332 27.4166 27.4655 27.7651 27.8868 28.0421 28.0875 28.5579 28.8640 29.0881 29.1908 29.4812 29.9322 29.9912 30.0507 30.3875 30.6472 30.9104 31.0242 31.3285 31.4559 31.7407 31.8520 31.9716 32.2108 32.3847 32.5007 32.7486 32.9830 33.1811 33.3955 33.5464 33.7334 33.8784 34.1166 34.3490 34.4637 35.3584 35.8452 35.9125 36.4487 37.2569 37.6881 38.2627 38.4403 38.8278 39.6773 40.0794 40.2141 40.7455 46.4252 47.3346 47.5341 47.7345 48.0440 48.1375 48.1847 48.2518 48.2688 48.3219 48.3667 48.4157 48.4657 48.4944 48.4979 48.5148 48.5635 48.5731 48.5921 48.6541 48.6562 48.7660 48.7702 48.8029 48.8185 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0.465810 -0.941691 0.457499 0.454117 -0.935885 0.456261 0.454905 -0.946528 0.450507 0.453875 -0.903460 0.466741 0.471047 -0.943948 0.457227 0.452741 -0.940638 0.462809 0.460438 -0.900157 0.469329 0.467246 -0.941005 0.465507 0.459317 -0.904266 0.473652 0.466518 -0.941684 0.451181 0.466303 0.459499 0.468135 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 8.8991 0.5263 0.5405 8.8966 0.5318 8.9427 0.5502 0.5358 0.5407 8.9020 0.5328 8.9129 0.5342 8.9417 0.5425 0.5459 8.9359 0.5437 0.5451 8.9465 0.5495 0.5461 8.9035 0.5333 0.5290 8.9439 0.5428 0.5473 8.9406 0.5372 0.5396 8.9002 0.5307 0.5328 8.9410 0.5345 0.5407 8.9043 0.5263 0.5335 8.9417 0.5488 0.5337 0.5405 0.5319 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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1.6492 0.8162 0.8146 1.6844 0.7650 0.8078 1.6466 0.8061 0.8202 1.6796 0.7991 0.7680 1.6074 0.8187 0.8092 0.8113 0.7659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1185 0.1453 0.6189 0.7646 0.6316 0.1662 0.7705 0.7641 0.6270 0.1335 0.1247 0.7002 0.1812 0.6775 0.1354 0.7647 0.1177 0.1289 0.6634 0.6924 0.6905 0.1805 0.1233 0.6861 0.7013 0.1804 0.1296 0.1125 0.6901 0.6863 0.1754 0.1297 0.7648 0.6222 0.6811 0.6937 0.1812 0.1228 0.6339 0.6475 0.1678 0.1602 0.7625 0.6240 0.1473 0.6543 0.6410 0.1301 0.6245 0.7653 0.6946 0.1837 0.6814 0 6 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 8 28 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 42 40 43 -0.020975921 -1144.220830598583 0.24380 0.05317 0.29697 0.49026 0.11197 0.60223 0.45508 0.01535 0.47043 0.81986 2.08392 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:2.2879,2.9606,.0653;-1.4663,3.2959,.3578;-.0898,3.1944,1.9476;3.4859,-.7761,-.1619;4.4331,-.8684,-.3053;2.4685,.9725,-1.9448;2.477,1.7531,-1.3616;3.1661,-.1668,-.8737;1.544,.6523,-1.8792;-2.3161,2.9484,-.0082;-2.9545,3.6629,.0771;-.0726,3.7784,1.1821;.7584,3.5379,.7184;-2.4801,.9272,-1.9259;-2.4445,1.7027,-1.3354;-2.9132,.2388,-1.3855;-1.9953,-3.2272,-.129;-1.4169,-3.1093,-.9078;-1.3799,-3.1114,.6169;-2.5669,.7915,1.7618;-2.5602,1.6009,1.2156;-2.9538,.1174,1.1685;-3.4646,-1.002,-.1522;-4.3902,-1.2639,-.1574;-2.9398,-1.8436,-.1437;2.0319,-3.1362,-.2007;2.5708,-2.3196,-.2063;1.4198,-3.0373,-.9529;-.0187,-.0446,-1.4347;-.8886,.3506,-1.6894;-.0025,-.0086,-.45;.1423,-2.6674,1.644;.3858,-3.0308,2.501;.8886,-2.8838,1.0283;.0034,.0313,1.3069;.0326,-.9284,1.5133;-.9048,.3322,1.5481;-.0494,-2.6429,-2.0152;-.0521,-1.6656,-1.8531;-.0679,-2.7531,-2.9708;2.5353,.9676,1.8293;2.9847,.3299,1.2429;2.4512,2.2653,.7541;1.5962,.6946,1.7772;2.9953,3.6043,.1738; 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 1469.2526421109 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 3.094e-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 0.013 sec Total time needed 0.030 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:2.2879,2.9606,.0653;-1.4663,3.2959,.3578;-.0898,3.1944,1.9476;3.4859,-.7761,-.1619;4.4331,-.8684,-.3053;2.4685,.9725,-1.9448;2.477,1.7531,-1.3616;3.1661,-.1668,-.8737;1.544,.6523,-1.8792;-2.3161,2.9484,-.0082;-2.9545,3.6629,.0771;-.0726,3.7784,1.1821;.7584,3.5379,.7184;-2.4801,.9272,-1.9259;-2.4445,1.7027,-1.3354;-2.9132,.2388,-1.3855;-1.9953,-3.2272,-.129;-1.4169,-3.1093,-.9078;-1.3799,-3.1114,.6169;-2.5669,.7915,1.7618;-2.5602,1.6009,1.2156;-2.9538,.1174,1.1685;-3.4646,-1.002,-.1522;-4.3902,-1.2639,-.1574;-2.9398,-1.8436,-.1437;2.0319,-3.1362,-.2007;2.5708,-2.3196,-.2063;1.4198,-3.0373,-.9529;-.0187,-.0446,-1.4347;-.8886,.3506,-1.6894;-.0025,-.0086,-.45;.1423,-2.6674,1.644;.3858,-3.0308,2.501;.8886,-2.8838,1.0283;.0034,.0313,1.3069;.0326,-.9284,1.5133;-.9048,.3322,1.5481;-.0494,-2.6429,-2.0152;-.0521,-1.6656,-1.8531;-.0679,-2.7531,-2.9708;2.5353,.9676,1.8293;2.9847,.3299,1.2429;2.4512,2.2653,.7541;1.5962,.6946,1.7772;2.9953,3.6043,.1738; 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 3176 GEPOL Volume 1710.5385 GEPOL Surface-area 1303.2412 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34972591 1469.25264211 -2613.60236802 -4508.74808402 1895.14571600 -0.09124953 -2281.43339982 1137.08367391 2.00639008 74.999805596632 74.999805596632 149.999611193263 -75.163920019113 -6.717701270119 -81.881621289232 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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3.6609 4.3628 4.5188 4.5390 5.0553 5.4487 6.1559 6.4528 6.4972 6.5409 6.7639 7.1821 7.8906 8.1591 8.5167 8.6850 8.8670 9.0985 9.3446 9.3870 9.4467 9.6339 9.7069 9.8340 9.9562 10.0512 10.1732 10.3049 21.6717 21.7244 22.4418 22.6265 22.7097 22.9561 23.2605 23.5584 23.7478 23.8102 24.0408 24.3489 24.4634 24.6863 24.9110 25.0255 25.1097 25.2757 25.5924 25.6597 25.8147 26.0029 26.0487 26.4093 26.8956 27.0415 27.4148 27.4724 27.7656 27.8923 28.0436 28.0881 28.5614 28.8668 29.0961 29.1920 29.4834 29.9267 29.9879 30.0506 30.3850 30.6426 30.9094 31.0191 31.3171 31.4494 31.7366 31.8505 31.9700 32.2103 32.3849 32.4922 32.7568 32.9791 33.1822 33.3949 33.5514 33.7341 33.8839 34.1176 34.3435 34.4475 35.3477 35.8234 35.9121 36.4428 37.2670 37.6874 38.2708 38.4429 38.8400 39.6810 40.0930 40.2217 40.7368 46.4238 47.3324 47.5315 47.7339 48.0421 48.1348 48.1822 48.2496 48.2672 48.3182 48.3611 48.4141 48.4669 48.4951 48.4959 48.5130 48.5618 48.5719 48.5933 48.6530 48.6563 48.7642 48.7674 48.8025 48.8199 48.8321 48.8680 48.8994 48.9564 48.9882 49.0078 49.0523 49.1042 49.2311 49.2577 49.3666 49.4047 49.6654 50.1214 50.4240 50.5308 51.0234 51.9026 52.4529 52.5500 52.9257 53.1395 53.4823 53.5939 53.6485 53.7952 54.1455 54.4132 54.5910 54.6390 54.8213 54.9618 55.3700 55.8193 56.4686 67.9871 68.3082 68.7146 69.1011 69.3925 69.4839 69.6008 69.7675 69.9696 70.1333 70.3158 70.5336 70.7248 71.6952 73.1082 74.3664 74.4725 74.6277 74.6999 74.7471 74.8523 74.9302 74.9889 75.1875 75.3729 75.4995 75.6228 76.0417 76.2851 76.5073 687.0065 688.6415 689.1792 690.0379 691.4622 692.8475 694.1855 694.5429 695.1086 695.2136 696.2244 696.3147 696.5450 696.7757 697.6983 -0.0000000 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 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 -0.899009 0.473720 0.459457 -0.896529 0.468169 -0.942625 0.449762 0.464166 0.459287 -0.902070 0.467089 -0.912921 0.465853 -0.941691 0.457438 0.454095 -0.935806 0.456244 0.454891 -0.946460 0.450466 0.453899 -0.903417 0.466767 0.471042 -0.943888 0.457158 0.452686 -0.940501 0.462798 0.460467 -0.900126 0.469352 0.467221 -0.941090 0.465524 0.459340 -0.904284 0.473663 0.466499 -0.941697 0.451206 0.466281 0.459428 0.468145 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 8.8990 0.5263 0.5405 8.8965 0.5318 8.9426 0.5502 0.5358 0.5407 8.9021 0.5329 8.9129 0.5341 8.9417 0.5426 0.5459 8.9358 0.5438 0.5451 8.9465 0.5495 0.5461 8.9034 0.5332 0.5290 8.9439 0.5428 0.5473 8.9405 0.5372 0.5395 8.9001 0.5306 0.5328 8.9411 0.5345 0.5407 8.9043 0.5263 0.5335 8.9417 0.5488 0.5337 0.5406 0.5319 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 -0.8990 0.4737 0.4595 -0.8965 0.4682 -0.9426 0.4498 0.4642 0.4593 -0.9021 0.4671 -0.9129 0.4659 -0.9417 0.4574 0.4541 -0.9358 0.4562 0.4549 -0.9465 0.4505 0.4539 -0.9034 0.4668 0.4710 -0.9439 0.4572 0.4527 -0.9405 0.4628 0.4605 -0.9001 0.4694 0.4672 -0.9411 0.4655 0.4593 -0.9043 0.4737 0.4665 -0.9417 0.4512 0.4663 0.4594 0.4681 1.6880 0.8003 0.7749 1.6891 0.7653 1.6056 0.8195 0.8124 0.8113 1.6812 0.7664 1.6343 0.8085 1.6081 0.8125 0.8165 1.6138 0.8147 0.8128 1.5981 0.8203 0.8179 1.6800 0.7665 0.8055 1.6011 0.8154 0.8166 1.6494 0.8162 0.8146 1.6844 0.7650 0.8079 1.6463 0.8060 0.8201 1.6796 0.7991 0.7680 1.6074 0.8186 0.8091 0.8114 0.7659 1.6880 0.8003 0.7749 1.6891 0.7653 1.6056 0.8195 0.8124 0.8113 1.6812 0.7664 1.6343 0.8085 1.6081 0.8125 0.8165 1.6138 0.8147 0.8128 1.5981 0.8203 0.8179 1.6800 0.7665 0.8055 1.6011 0.8154 0.8166 1.6494 0.8162 0.8146 1.6844 0.7650 0.8079 1.6463 0.8060 0.8201 1.6796 0.7991 0.7680 1.6074 0.8186 0.8091 0.8114 0.7659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1184 0.1453 0.6190 0.7646 0.6315 0.1662 0.7706 0.7641 0.6271 0.1334 0.1246 0.7003 0.1810 0.6775 0.1354 0.7648 0.1176 0.1289 0.6634 0.6926 0.6906 0.1803 0.1233 0.6862 0.7014 0.1803 0.1294 0.1124 0.6902 0.6864 0.1754 0.1297 0.7648 0.6223 0.6813 0.6938 0.1811 0.1228 0.6341 0.6476 0.1678 0.1601 0.7625 0.6242 0.1473 0.6542 0.6409 0.1301 0.6246 0.7653 0.6946 0.1835 0.6816 0 6 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 8 28 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 42 40 43 -0.020971373 -1144.220808310703 0.24592 0.05286 0.29879 0.48324 0.11065 0.59389 0.44504 0.01555 0.46059 0.80878 2.05576 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:2.2894,2.9627,.0648;-1.4645,3.2953,.3562;-.0897,3.1966,1.9475;3.4857,-.7758,-.1624;4.4332,-.867,-.3047;2.4673,.9738,-1.9439;2.4785,1.7542,-1.3606;3.1669,-.1644,-.8728;1.5423,.6555,-1.8765;-2.3153,2.9486,-.0092;-2.9526,3.6641,.0768;-.0735,3.7794,1.1814;.7609,3.5438,.7215;-2.4802,.9263,-1.9268;-2.4457,1.7015,-1.3358;-2.9131,.238,-1.3861;-1.9976,-3.2287,-.1285;-1.4192,-3.1108,-.9073;-1.3815,-3.1139,.6167;-2.5658,.7921,1.7621;-2.5592,1.6011,1.2156;-2.9526,.1186,1.1682;-3.4645,-1.0011,-.1517;-4.3901,-1.2631,-.1562;-2.9402,-1.8429,-.141;2.0323,-3.1371,-.2015;2.5701,-2.3198,-.2079;1.4207,-3.0375,-.9541;-.018,-.047,-1.4365;-.8877,.3483,-1.6908;-.0028,-.0107,-.4518;.1421,-2.6692,1.6439;.3858,-3.0329,2.5006;.888,-2.8854,1.0282;.0036,.0296,1.3068;.0325,-.9302,1.5124;-.9042,.3322,1.5474;-.0501,-2.6457,-2.0157;-.0531,-1.6684,-1.854;-.069,-2.7558,-2.9713;2.5358,.9682,1.828;2.984,.3295,1.2421;2.4461,2.2719,.7597;1.5974,.6943,1.7775;2.9976,3.6054,.1749; 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 1469.0106446317 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 3.096e-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 0.030 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:2.2894,2.9627,.0648;-1.4645,3.2953,.3562;-.0897,3.1966,1.9475;3.4857,-.7758,-.1624;4.4332,-.867,-.3047;2.4673,.9738,-1.9439;2.4785,1.7542,-1.3606;3.1669,-.1644,-.8728;1.5423,.6555,-1.8765;-2.3153,2.9486,-.0092;-2.9526,3.6641,.0768;-.0735,3.7794,1.1814;.7609,3.5438,.7215;-2.4802,.9263,-1.9268;-2.4457,1.7015,-1.3358;-2.9131,.238,-1.3861;-1.9976,-3.2287,-.1285;-1.4192,-3.1108,-.9073;-1.3815,-3.1139,.6167;-2.5658,.7921,1.7621;-2.5592,1.6011,1.2156;-2.9526,.1186,1.1682;-3.4645,-1.0011,-.1517;-4.3901,-1.2631,-.1562;-2.9402,-1.8429,-.141;2.0323,-3.1371,-.2015;2.5701,-2.3198,-.2079;1.4207,-3.0375,-.9541;-.018,-.047,-1.4365;-.8877,.3483,-1.6908;-.0028,-.0107,-.4518;.1421,-2.6692,1.6439;.3858,-3.0329,2.5006;.888,-2.8854,1.0282;.0036,.0296,1.3068;.0325,-.9302,1.5124;-.9042,.3322,1.5474;-.0501,-2.6457,-2.0157;-.0531,-1.6684,-1.854;-.069,-2.7558,-2.9713;2.5358,.9682,1.828;2.984,.3295,1.2421;2.4461,2.2719,.7597;1.5974,.6943,1.7775;2.9976,3.6054,.1749; 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 3176 GEPOL Volume 1710.7158 GEPOL Surface-area 1303.3820 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34973589 1469.01064463 -2613.36038052 -4508.26757428 1894.90719376 -0.09126584 -2281.43621809 1137.08648220 2.00638760 74.999809310916 74.999809310916 149.999618621832 -75.164013689968 -6.717627570173 -81.881641260141 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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0.465866 -0.941690 0.457358 0.454077 -0.935639 0.456194 0.454867 -0.946359 0.450398 0.453895 -0.903326 0.466791 0.471029 -0.943822 0.457091 0.452612 -0.940199 0.462779 0.460447 -0.900047 0.469353 0.467164 -0.941211 0.465498 0.459323 -0.904295 0.473658 0.466474 -0.941573 0.451162 0.466236 0.459328 0.468128 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 8.8990 0.5263 0.5405 8.8965 0.5318 8.9427 0.5503 0.5358 0.5407 8.9022 0.5329 8.9127 0.5341 8.9417 0.5426 0.5459 8.9356 0.5438 0.5451 8.9464 0.5496 0.5461 8.9033 0.5332 0.5290 8.9438 0.5429 0.5474 8.9402 0.5372 0.5396 8.9000 0.5306 0.5328 8.9412 0.5345 0.5407 8.9043 0.5263 0.5335 8.9416 0.5488 0.5338 0.5407 0.5319 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 -0.8990 0.4737 0.4595 -0.8965 0.4682 -0.9427 0.4497 0.4642 0.4593 -0.9022 0.4671 -0.9127 0.4659 -0.9417 0.4574 0.4541 -0.9356 0.4562 0.4549 -0.9464 0.4504 0.4539 -0.9033 0.4668 0.4710 -0.9438 0.4571 0.4526 -0.9402 0.4628 0.4604 -0.9000 0.4694 0.4672 -0.9412 0.4655 0.4593 -0.9043 0.4737 0.4665 -0.9416 0.4512 0.4662 0.4593 0.4681 1.6880 0.8003 0.7748 1.6891 0.7653 1.6054 0.8196 0.8124 0.8113 1.6809 0.7664 1.6346 0.8084 1.6080 0.8126 0.8165 1.6140 0.8147 0.8128 1.5983 0.8204 0.8179 1.6801 0.7665 0.8055 1.6011 0.8154 0.8167 1.6499 0.8162 0.8146 1.6844 0.7650 0.8080 1.6460 0.8061 0.8202 1.6795 0.7991 0.7681 1.6075 0.8187 0.8091 0.8115 0.7660 1.6880 0.8003 0.7748 1.6891 0.7653 1.6054 0.8196 0.8124 0.8113 1.6809 0.7664 1.6346 0.8084 1.6080 0.8126 0.8165 1.6140 0.8147 0.8128 1.5983 0.8204 0.8179 1.6801 0.7665 0.8055 1.6011 0.8154 0.8167 1.6499 0.8162 0.8146 1.6844 0.7650 0.8080 1.6460 0.8061 0.8202 1.6795 0.7991 0.7681 1.6075 0.8187 0.8091 0.8115 0.7660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1185 0.1451 0.6192 0.7646 0.6314 0.1663 0.7705 0.7641 0.6272 0.1333 0.1247 0.7003 0.1810 0.6774 0.1355 0.7648 0.1175 0.1288 0.6636 0.6928 0.6906 0.1801 0.1233 0.6864 0.7016 0.1802 0.1292 0.1123 0.6904 0.6864 0.1754 0.1297 0.7647 0.6225 0.6815 0.6940 0.1809 0.1228 0.6344 0.6478 0.1677 0.1599 0.7625 0.6245 0.1472 0.6543 0.6409 0.1301 0.6247 0.7653 0.6947 0.1834 0.6818 0 6 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 8 28 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 42 40 43 -0.020962572 -1144.220870631713 0.24703 0.05204 0.29907 0.49555 0.11078 0.60633 0.46025 0.01765 0.47790 0.82793 2.10444 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:2.2892,2.9652,.0669;-1.4641,3.2979,.3571;-.0905,3.1975,1.948;3.4856,-.7745,-.1619;4.4329,-.8659,-.3054;2.4672,.9761,-1.9423;2.4754,1.7569,-1.3594;3.166,-.1638,-.8725;1.5428,.6555,-1.8771;-2.3133,2.9493,-.0101;-2.9522,3.6635,.075;-.0734,3.7817,1.1829;.7602,3.5452,.7223;-2.4802,.9256,-1.9271;-2.4445,1.701,-1.3365;-2.9133,.238,-1.3856;-1.9993,-3.2299,-.1281;-1.4206,-3.1129,-.9067;-1.3833,-3.1148,.6172;-2.5647,.7933,1.7625;-2.5577,1.6018,1.2151;-2.9514,.1193,1.169;-3.4645,-1.0004,-.15;-4.3903,-1.2618,-.1553;-2.9409,-1.8426,-.1421;2.0328,-3.1375,-.2021;2.5706,-2.3202,-.2087;1.4215,-3.0383,-.955;-.0173,-.0485,-1.4378;-.8872,.3465,-1.692;-.0024,-.0123,-.4532;.1418,-2.6709,1.6435;.3856,-3.0343,2.5004;.8876,-2.8874,1.0279;.0038,.0283,1.3059;.0332,-.9313,1.5118;-.904,.3308,1.5464;-.0509,-2.6479,-2.0157;-.0534,-1.6705,-1.8546;-.0695,-2.7585,-2.9713;2.5359,.9693,1.8279;2.983,.3282,1.2436;2.4501,2.2722,.7583;1.5968,.697,1.7777;2.9971,3.6084,.1765; 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 1468.7873954142 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 3.098e-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:2.2892,2.9652,.0669;-1.4641,3.2979,.3571;-.0905,3.1975,1.948;3.4856,-.7745,-.1619;4.4329,-.8659,-.3054;2.4672,.9761,-1.9423;2.4754,1.7569,-1.3594;3.166,-.1638,-.8725;1.5428,.6555,-1.8771;-2.3133,2.9493,-.0101;-2.9522,3.6635,.075;-.0734,3.7817,1.1829;.7602,3.5452,.7223;-2.4802,.9256,-1.9271;-2.4445,1.701,-1.3365;-2.9133,.238,-1.3856;-1.9993,-3.2299,-.1281;-1.4206,-3.1129,-.9067;-1.3833,-3.1148,.6172;-2.5647,.7933,1.7625;-2.5577,1.6018,1.2151;-2.9514,.1193,1.169;-3.4645,-1.0004,-.15;-4.3903,-1.2618,-.1553;-2.9409,-1.8426,-.1421;2.0328,-3.1375,-.2021;2.5706,-2.3202,-.2087;1.4215,-3.0383,-.955;-.0173,-.0485,-1.4378;-.8872,.3465,-1.692;-.0024,-.0123,-.4532;.1418,-2.6709,1.6435;.3856,-3.0343,2.5004;.8876,-2.8874,1.0279;.0038,.0283,1.3059;.0332,-.9313,1.5118;-.904,.3308,1.5464;-.0509,-2.6479,-2.0157;-.0534,-1.6705,-1.8546;-.0695,-2.7585,-2.9713;2.5359,.9693,1.8279;2.983,.3282,1.2436;2.4501,2.2722,.7583;1.5968,.697,1.7777;2.9971,3.6084,.1765; 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 3178 GEPOL Volume 1710.8773 GEPOL Surface-area 1303.6170 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34962867 1468.78739541 -2613.13702408 -4507.82176035 1894.68473626 -0.09123799 -2281.43403761 1137.08440894 2.00638934 74.999812792268 74.999812792268 149.999625584537 -75.163963540254 -6.717546291367 -81.881509831621 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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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 -0.8990 0.4737 0.4596 -0.8965 0.4681 -0.9427 0.4497 0.4641 0.4593 -0.9023 0.4670 -0.9127 0.4658 -0.9416 0.4573 0.4541 -0.9355 0.4561 0.4548 -0.9463 0.4504 0.4539 -0.9033 0.4668 0.4710 -0.9437 0.4570 0.4526 -0.9401 0.4628 0.4604 -0.9000 0.4694 0.4671 -0.9412 0.4654 0.4593 -0.9043 0.4736 0.4665 -0.9415 0.4511 0.4663 0.4592 0.4681 1.6880 0.8003 0.7748 1.6890 0.7654 1.6054 0.8196 0.8125 0.8113 1.6808 0.7665 1.6346 0.8085 1.6080 0.8126 0.8165 1.6141 0.8147 0.8128 1.5983 0.8204 0.8179 1.6802 0.7665 0.8056 1.6012 0.8154 0.8167 1.6500 0.8162 0.8146 1.6844 0.7650 0.8080 1.6460 0.8061 0.8202 1.6795 0.7991 0.7681 1.6075 0.8188 0.8091 0.8116 0.7659 1.6880 0.8003 0.7748 1.6890 0.7654 1.6054 0.8196 0.8125 0.8113 1.6808 0.7665 1.6346 0.8085 1.6080 0.8126 0.8165 1.6141 0.8147 0.8128 1.5983 0.8204 0.8179 1.6802 0.7665 0.8056 1.6012 0.8154 0.8167 1.6500 0.8162 0.8146 1.6844 0.7650 0.8080 1.6460 0.8061 0.8202 1.6795 0.7991 0.7681 1.6075 0.8188 0.8091 0.8116 0.7659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1185 0.1451 0.6193 0.7646 0.6313 0.1664 0.7705 0.7642 0.6273 0.1331 0.1248 0.7003 0.1810 0.6774 0.1355 0.7649 0.1174 0.1288 0.6636 0.6930 0.6906 0.1799 0.1233 0.6866 0.7017 0.1801 0.1291 0.1122 0.6904 0.6863 0.1754 0.1297 0.7647 0.6226 0.6817 0.6941 0.1807 0.1227 0.6346 0.6480 0.1675 0.1599 0.7625 0.6247 0.1472 0.6544 0.6409 0.1300 0.6249 0.7654 0.6947 0.1833 0.6820 0 6 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 8 28 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 42 40 43 -0.020955196 -1144.220803905805 0.24324 0.05158 0.29482 0.48776 0.10908 0.59684 0.45103 0.01700 0.46804 0.81376 2.06840 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:2.29,2.9688,.0701;-1.4621,3.2985,.3564;-.0903,3.2035,1.9505;3.4843,-.7726,-.1616;4.4317,-.8637,-.3047;2.466,.9797,-1.9411;2.4752,1.7594,-1.3567;3.165,-.1619,-.8722;1.5419,.6584,-1.8757;-2.3111,2.9504,-.0118;-2.9499,3.6643,.0745;-.0737,3.7856,1.1834;.7584,3.5459,.7216;-2.4803,.9246,-1.9283;-2.4433,1.7,-1.338;-2.9126,.2371,-1.3858;-2.0023,-3.232,-.1274;-1.4246,-3.1148,-.9066;-1.3853,-3.1178,.6173;-2.5624,.7946,1.7622;-2.555,1.6035,1.2154;-2.9514,.1216,1.1688;-3.4646,-.9995,-.1492;-4.3905,-1.2604,-.153;-2.9418,-1.842,-.1381;2.0344,-3.1392,-.2037;2.5705,-2.3209,-.2097;1.4217,-3.0403,-.9555;-.0169,-.0513,-1.4403;-.8864,.3447,-1.6939;-.0019,-.0159,-.4557;.1416,-2.6742,1.6426;.3851,-3.0384,2.4994;.8882,-2.8892,1.0275;.0039,.0252,1.3036;.0326,-.9341,1.5108;-.903,.3292,1.5454;-.0524,-2.6521,-2.016;-.0541,-1.6746,-1.856;-.0712,-2.7635,-2.9715;2.535,.9709,1.8301;2.9859,.3355,1.2421;2.4508,2.274,.7596;1.5969,.6954,1.7759;2.9982,3.6114,.1811; 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 1468.3909858312 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 3.102e-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 0.030 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:2.29,2.9688,.0701;-1.4621,3.2985,.3564;-.0903,3.2035,1.9505;3.4843,-.7726,-.1616;4.4317,-.8637,-.3047;2.466,.9797,-1.9411;2.4752,1.7594,-1.3567;3.165,-.1619,-.8722;1.5419,.6584,-1.8757;-2.3111,2.9504,-.0118;-2.9499,3.6643,.0745;-.0737,3.7856,1.1834;.7584,3.5459,.7216;-2.4803,.9246,-1.9283;-2.4433,1.7,-1.338;-2.9126,.2371,-1.3858;-2.0023,-3.232,-.1274;-1.4246,-3.1148,-.9066;-1.3853,-3.1178,.6173;-2.5624,.7946,1.7622;-2.555,1.6035,1.2154;-2.9514,.1216,1.1688;-3.4646,-.9995,-.1492;-4.3905,-1.2604,-.153;-2.9418,-1.842,-.1381;2.0344,-3.1392,-.2037;2.5705,-2.3209,-.2097;1.4217,-3.0403,-.9555;-.0169,-.0513,-1.4403;-.8864,.3447,-1.6939;-.0019,-.0159,-.4557;.1416,-2.6742,1.6426;.3851,-3.0384,2.4994;.8882,-2.8892,1.0275;.0039,.0252,1.3036;.0326,-.9341,1.5108;-.903,.3292,1.5454;-.0524,-2.6521,-2.016;-.0541,-1.6746,-1.856;-.0712,-2.7635,-2.9715;2.535,.9709,1.8301;2.9859,.3355,1.2421;2.4508,2.274,.7596;1.5969,.6954,1.7759;2.9982,3.6114,.1811; 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 3184 GEPOL Volume 1711.1939 GEPOL Surface-area 1304.0877 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34957429 1468.39098583 -2612.74056012 -4507.02307197 1894.28251185 -0.09137558 -2281.43146765 1137.08189337 2.00639152 74.999815360952 74.999815360952 149.999630721905 -75.163518964315 -6.717387309913 -81.880906274227 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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3.6589 4.3619 4.5169 4.5368 5.0548 5.4419 6.1514 6.4459 6.4918 6.5309 6.7623 7.1778 7.8882 8.1537 8.5098 8.6764 8.8556 9.0902 9.3412 9.3800 9.4370 9.6311 9.6957 9.8205 9.9481 10.0480 10.1655 10.3000 21.6788 21.7332 22.4455 22.6267 22.7121 22.9553 23.2697 23.5609 23.7436 23.8126 24.0328 24.3524 24.4674 24.6890 24.9182 25.0321 25.1211 25.2791 25.5992 25.6639 25.8158 26.0029 26.0559 26.4119 26.8994 27.0509 27.4130 27.4813 27.7638 27.8988 28.0487 28.0895 28.5597 28.8637 29.0903 29.1850 29.4829 29.9190 29.9821 30.0529 30.3829 30.6404 30.9118 31.0109 31.3059 31.4329 31.7230 31.8364 31.9582 32.1911 32.3691 32.4896 32.7543 32.9697 33.1796 33.3881 33.5472 33.7242 33.8775 34.1149 34.3419 34.4335 35.3123 35.8036 35.8944 36.4222 37.2531 37.6906 38.2752 38.4462 38.8474 39.6760 40.0955 40.2200 40.7326 46.4170 47.3256 47.5250 47.7333 48.0379 48.1345 48.1777 48.2478 48.2646 48.3123 48.3582 48.4125 48.4686 48.4930 48.4954 48.5138 48.5598 48.5710 48.5957 48.6515 48.6589 48.7624 48.7660 48.8024 48.8209 48.8336 48.8655 48.9009 48.9551 48.9886 49.0078 49.0541 49.1062 49.2295 49.2551 49.3620 49.4024 49.6642 50.1269 50.4216 50.5283 51.0218 51.8984 52.4473 52.5518 52.9231 53.1586 53.4909 53.5859 53.6521 53.7989 54.1482 54.4147 54.6011 54.6439 54.8169 54.9616 55.3715 55.8234 56.4633 67.9811 68.2788 68.6993 69.0901 69.3692 69.4686 69.5872 69.7580 69.9606 70.1348 70.3061 70.5244 70.7180 71.6756 73.0851 74.3487 74.4554 74.6015 74.6733 74.7315 74.8325 74.9104 74.9541 75.1662 75.3469 75.4791 75.6288 76.0343 76.2437 76.4768 687.0017 688.6313 689.1698 690.0321 691.4447 692.8382 694.1618 694.5375 695.0965 695.1889 696.2016 696.2975 696.5402 696.7600 697.6797 -0.0000000 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 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 -0.898911 0.473715 0.459578 -0.896497 0.468094 -0.942727 0.449686 0.464102 0.459288 -0.902371 0.466904 -0.912681 0.465882 -0.941609 0.457222 0.454075 -0.935372 0.456081 0.454827 -0.946250 0.450327 0.453937 -0.903161 0.466855 0.470988 -0.943597 0.456934 0.452509 -0.939929 0.462713 0.460373 -0.899916 0.469382 0.467074 -0.941143 0.465424 0.459273 -0.904229 0.473587 0.466431 -0.941525 0.451129 0.466201 0.459179 0.468147 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 8.8989 0.5263 0.5404 8.8965 0.5319 8.9427 0.5503 0.5359 0.5407 8.9024 0.5331 8.9127 0.5341 8.9416 0.5428 0.5459 8.9354 0.5439 0.5452 8.9463 0.5497 0.5461 8.9032 0.5331 0.5290 8.9436 0.5431 0.5475 8.9399 0.5373 0.5396 8.8999 0.5306 0.5329 8.9411 0.5346 0.5407 8.9042 0.5264 0.5336 8.9415 0.5489 0.5338 0.5408 0.5319 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 -0.8989 0.4737 0.4596 -0.8965 0.4681 -0.9427 0.4497 0.4641 0.4593 -0.9024 0.4669 -0.9127 0.4659 -0.9416 0.4572 0.4541 -0.9354 0.4561 0.4548 -0.9463 0.4503 0.4539 -0.9032 0.4669 0.4710 -0.9436 0.4569 0.4525 -0.9399 0.4627 0.4604 -0.8999 0.4694 0.4671 -0.9411 0.4654 0.4593 -0.9042 0.4736 0.4664 -0.9415 0.4511 0.4662 0.4592 0.4681 1.6880 0.8003 0.7747 1.6890 0.7654 1.6053 0.8196 0.8125 0.8113 1.6805 0.7665 1.6347 0.8084 1.6080 0.8127 0.8165 1.6142 0.8148 0.8127 1.5984 0.8204 0.8178 1.6804 0.7664 0.8056 1.6012 0.8155 0.8167 1.6502 0.8163 0.8146 1.6845 0.7650 0.8081 1.6460 0.8062 0.8202 1.6794 0.7991 0.7681 1.6075 0.8187 0.8091 0.8117 0.7659 1.6880 0.8003 0.7747 1.6890 0.7654 1.6053 0.8196 0.8125 0.8113 1.6805 0.7665 1.6347 0.8084 1.6080 0.8127 0.8165 1.6142 0.8148 0.8127 1.5984 0.8204 0.8178 1.6804 0.7664 0.8056 1.6012 0.8155 0.8167 1.6502 0.8163 0.8146 1.6845 0.7650 0.8081 1.6460 0.8062 0.8202 1.6794 0.7991 0.7681 1.6075 0.8187 0.8091 0.8117 0.7659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1184 0.1451 0.6195 0.7646 0.6313 0.1665 0.7706 0.7642 0.6274 0.1329 0.1247 0.7004 0.1809 0.6773 0.1356 0.7650 0.1172 0.1288 0.6636 0.6932 0.6906 0.1797 0.1233 0.6869 0.7018 0.1799 0.1289 0.1121 0.6905 0.6863 0.1755 0.1296 0.7647 0.6228 0.6820 0.6942 0.1804 0.1227 0.6349 0.6480 0.1673 0.1598 0.7625 0.6251 0.1470 0.6546 0.6409 0.1300 0.6251 0.7654 0.6947 0.1832 0.6821 0 6 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 8 28 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 42 40 43 -0.020943510 -1144.220822268149 0.24613 0.05015 0.29628 0.48911 0.10806 0.59717 0.45574 0.01822 0.47396 0.81794 2.07905 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:2.29,2.9688,.0701;-1.4621,3.2985,.3564;-.0903,3.2035,1.9505;3.4843,-.7726,-.1616;4.4317,-.8637,-.3047;2.466,.9797,-1.9411;2.4752,1.7594,-1.3567;3.165,-.1619,-.8722;1.5419,.6584,-1.8757;-2.3111,2.9504,-.0118;-2.9499,3.6643,.0745;-.0737,3.7856,1.1834;.7584,3.5459,.7216;-2.4803,.9246,-1.9283;-2.4433,1.7,-1.338;-2.9126,.2371,-1.3858;-2.0023,-3.232,-.1274;-1.4246,-3.1148,-.9066;-1.3853,-3.1178,.6173;-2.5624,.7946,1.7622;-2.555,1.6035,1.2154;-2.9514,.1216,1.1688;-3.4646,-.9995,-.1492;-4.3905,-1.2604,-.153;-2.9418,-1.842,-.1381;2.0344,-3.1392,-.2037;2.5705,-2.3209,-.2097;1.4217,-3.0403,-.9555;-.0169,-.0513,-1.4403;-.8864,.3447,-1.6939;-.0019,-.0159,-.4557;.1416,-2.6742,1.6426;.3851,-3.0384,2.4994;.8882,-2.8892,1.0275;.0039,.0252,1.3036;.0326,-.9341,1.5108;-.903,.3292,1.5454;-.0524,-2.6521,-2.016;-.0541,-1.6746,-1.856;-.0712,-2.7635,-2.9715;2.535,.9709,1.8301;2.9859,.3355,1.2421;2.4508,2.274,.7596;1.5969,.6954,1.7759;2.9982,3.6114,.1811; 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 1468.3909858312 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 3.102e-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 0.030 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:2.29,2.9688,.0701;-1.4621,3.2985,.3564;-.0903,3.2035,1.9505;3.4843,-.7726,-.1616;4.4317,-.8637,-.3047;2.466,.9797,-1.9411;2.4752,1.7594,-1.3567;3.165,-.1619,-.8722;1.5419,.6584,-1.8757;-2.3111,2.9504,-.0118;-2.9499,3.6643,.0745;-.0737,3.7856,1.1834;.7584,3.5459,.7216;-2.4803,.9246,-1.9283;-2.4433,1.7,-1.338;-2.9126,.2371,-1.3858;-2.0023,-3.232,-.1274;-1.4246,-3.1148,-.9066;-1.3853,-3.1178,.6173;-2.5624,.7946,1.7622;-2.555,1.6035,1.2154;-2.9514,.1216,1.1688;-3.4646,-.9995,-.1492;-4.3905,-1.2604,-.153;-2.9418,-1.842,-.1381;2.0344,-3.1392,-.2037;2.5705,-2.3209,-.2097;1.4217,-3.0403,-.9555;-.0169,-.0513,-1.4403;-.8864,.3447,-1.6939;-.0019,-.0159,-.4557;.1416,-2.6742,1.6426;.3851,-3.0384,2.4994;.8882,-2.8892,1.0275;.0039,.0252,1.3036;.0326,-.9341,1.5108;-.903,.3292,1.5454;-.0524,-2.6521,-2.016;-.0541,-1.6746,-1.856;-.0712,-2.7635,-2.9715;2.535,.9709,1.8301;2.9859,.3355,1.2421;2.4508,2.274,.7596;1.5969,.6954,1.7759;2.9982,3.6114,.1811; 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 3184 GEPOL Volume 1711.1939 GEPOL Surface-area 1304.0877 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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