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:.415,3.167,-2.2848;-.8247,3.0534,.8442;.8278,3.1119,-.4068;3.5159,-.7226,.4581;4.4771,-.7707,.4749;2.6429,.7102,-1.6364;2.8061,1.6311,-1.4081;3.2916,-.2225,-.3654;1.6999,.5594,-1.3963;-1.8057,2.913,.9012;-2.2,3.7891,.9354;.8216,3.243,.5571;1.3211,2.494,.9486;-2.1476,1.489,-1.4509;-2.1028,2.0488,-.6482;-2.6706,.7106,-1.1772;-1.9122,-3.0342,-.5668;-1.2379,-2.8767,-1.2494;-1.3833,-3.1079,.2481;-2.6903,.4934,2.0445;-2.4778,1.3928,1.7371;-3.013,.0343,1.2434;-3.3435,-.7722,-.3412;-4.2603,-1.0238,-.4869;-2.8141,-1.6029,-.4376;2.1522,-3.1422,.0066;2.6605,-2.3304,.2002;1.6592,-2.9318,-.8094;.1389,.0532,-.8832;-.6414,.5894,-1.1486;.054,-.0766,.0932;-.0374,-3.0536,1.5519;.0299,-3.6458,2.3074;.8115,-3.1438,1.0485;-.1401,-.362,1.7798;-.1197,-1.3432,1.8112;-1.0726,-.0888,1.9496;.4093,-2.3441,-2.0318;.2991,-1.4324,-1.6669;.6298,-2.2305,-2.9617;2.0757,1.2368,1.9724;2.6958,.6647,1.489;-.3943,2.6439,-2.261;1.2762,.6795,2.0446;.1059,4.0769,-2.3342; 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 1487.4843758409 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 3.064e-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:.415,3.167,-2.2848;-.8247,3.0534,.8442;.8278,3.1119,-.4068;3.5159,-.7226,.4581;4.4771,-.7707,.4749;2.6429,.7102,-1.6364;2.8061,1.6311,-1.4081;3.2916,-.2225,-.3654;1.6999,.5594,-1.3963;-1.8057,2.913,.9012;-2.2,3.7891,.9354;.8216,3.243,.5571;1.3211,2.494,.9486;-2.1476,1.489,-1.4509;-2.1028,2.0488,-.6482;-2.6706,.7106,-1.1772;-1.9122,-3.0342,-.5668;-1.2379,-2.8767,-1.2494;-1.3833,-3.1079,.2481;-2.6903,.4934,2.0445;-2.4778,1.3928,1.7371;-3.013,.0343,1.2434;-3.3435,-.7722,-.3412;-4.2603,-1.0238,-.4869;-2.8141,-1.6029,-.4376;2.1522,-3.1422,.0066;2.6605,-2.3304,.2002;1.6592,-2.9318,-.8094;.1389,.0532,-.8832;-.6414,.5894,-1.1486;.054,-.0766,.0932;-.0374,-3.0536,1.5519;.0299,-3.6458,2.3074;.8115,-3.1438,1.0485;-.1401,-.362,1.7798;-.1197,-1.3432,1.8112;-1.0726,-.0888,1.9496;.4093,-2.3441,-2.0318;.2991,-1.4324,-1.6669;.6298,-2.2305,-2.9617;2.0757,1.2368,1.9724;2.6958,.6647,1.489;-.3943,2.6439,-2.261;1.2762,.6795,2.0446;.1059,4.0769,-2.3342; 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 3219 GEPOL Volume 1717.5213 GEPOL Surface-area 1318.0376 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34184284 1487.48437584 -2631.82621868 -4544.89794423 1913.07172555 -0.09871469 -2281.41365334 1137.07181050 2.00639364 74.999800347683 74.999800347683 149.999600695366 -75.160647921751 -6.713559667515 -81.874207589266 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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3.6410 4.2550 4.4657 4.6272 4.9984 5.4525 5.7949 6.3120 6.3391 6.4813 6.7936 7.1437 7.4616 8.0046 8.3888 8.5238 8.8571 8.9967 9.1374 9.3370 9.4898 9.5565 9.6763 9.7437 9.8604 10.0687 10.1127 10.2274 21.4149 21.9566 22.4554 22.5112 22.6707 22.8977 23.2590 23.4860 23.6879 23.8121 24.2152 24.3163 24.4619 24.6439 24.8734 24.9828 25.0257 25.2429 25.4879 25.7274 25.7833 26.3197 26.4286 26.7611 26.8993 27.1278 27.3485 27.3816 27.4917 27.7508 27.8659 28.1454 28.5747 28.6567 28.9241 29.0976 29.4503 29.5900 29.8805 30.1227 30.2958 30.5270 30.7978 30.8319 31.0457 31.5773 31.7404 31.7954 32.1585 32.2091 32.3582 32.6379 32.7464 32.9249 33.2355 33.3093 33.4055 33.5005 33.9253 34.2863 34.4909 34.5702 35.1192 35.1590 36.0430 36.6348 36.9227 37.4574 38.1267 38.7824 39.1165 39.3449 39.4850 40.4508 41.2620 46.8003 46.9959 47.2859 47.8281 47.9640 48.1199 48.1563 48.2538 48.2783 48.3374 48.3901 48.4498 48.4834 48.5120 48.5356 48.5419 48.5737 48.5976 48.6292 48.6492 48.7139 48.7584 48.7792 48.8084 48.8441 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0.452708 -0.943241 0.454213 0.459222 -0.930775 0.453265 0.456441 -0.941698 0.456414 0.455072 -0.901697 0.467729 0.471154 -0.941269 0.453687 0.452688 -0.941850 0.463211 0.466158 -0.899821 0.470528 0.469036 -0.943990 0.468111 0.458685 -0.906034 0.476126 0.465945 -0.943700 0.444113 0.460600 0.458723 0.465303 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 8.8852 0.5315 0.5505 8.8994 0.5340 8.9175 0.5418 0.5326 0.5287 8.9039 0.5332 8.9467 0.5473 8.9432 0.5458 0.5408 8.9308 0.5467 0.5436 8.9417 0.5436 0.5449 8.9017 0.5323 0.5288 8.9413 0.5463 0.5473 8.9418 0.5368 0.5338 8.8998 0.5295 0.5310 8.9440 0.5319 0.5413 8.9060 0.5239 0.5341 8.9437 0.5559 0.5394 0.5413 0.5347 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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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 43 -0.021747439 -1144.216574434918 -0.62964 -0.04665 -0.67629 0.75104 -0.13414 0.61690 -1.27790 -0.29717 -1.57507 1.82175 4.63052 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:.4176,3.1692,-2.2841;-.8243,3.0515,.8415;.8328,3.113,-.4056;3.5168,-.7222,.4541;4.4779,-.7698,.4693;2.6414,.7172,-1.6379;2.8038,1.6319,-1.3855;3.2908,-.2168,-.3646;1.7002,.5593,-1.3978;-1.8048,2.9113,.8978;-2.1984,3.7882,.9364;.8237,3.2463,.558;1.3225,2.4992,.9529;-2.149,1.4876,-1.4558;-2.1032,2.0492,-.6548;-2.671,.7099,-1.1785;-1.9157,-3.0384,-.5641;-1.2422,-2.8776,-1.2473;-1.386,-3.1119,.2505;-2.6895,.494,2.045;-2.477,1.3926,1.7353;-3.0117,.0338,1.2444;-3.3442,-.7733,-.3409;-4.2612,-1.0236,-.4884;-2.816,-1.6054,-.4355;2.1533,-3.1412,.0055;2.6603,-2.3287,.1982;1.659,-2.9303,-.8095;.1391,.0536,-.8842;-.6418,.5881,-1.1495;.0531,-.0771,.0916;-.0369,-3.0552,1.5515;.0331,-3.646,2.3077;.8106,-3.1457,1.0457;-.1391,-.3625,1.7808;-.1192,-1.3437,1.8135;-1.0709,-.0884,1.9528;.4067,-2.3457,-2.0315;.2992,-1.4335,-1.6683;.623,-2.2336,-2.9623;2.0768,1.2353,1.976;2.6966,.6642,1.4916;-.3907,2.6443,-2.2652;1.276,.6797,2.0437;.1065,4.0782,-2.3387; 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 1487.0137517383 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 3.067e-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 0.062 sec Total time needed 0.079 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:.4176,3.1692,-2.2841;-.8243,3.0515,.8415;.8328,3.113,-.4056;3.5168,-.7222,.4541;4.4779,-.7698,.4693;2.6414,.7172,-1.6379;2.8038,1.6319,-1.3855;3.2908,-.2168,-.3646;1.7002,.5593,-1.3978;-1.8048,2.9113,.8978;-2.1984,3.7882,.9364;.8237,3.2463,.558;1.3225,2.4992,.9529;-2.149,1.4876,-1.4558;-2.1032,2.0492,-.6548;-2.671,.7099,-1.1785;-1.9157,-3.0384,-.5641;-1.2422,-2.8776,-1.2473;-1.386,-3.1119,.2505;-2.6895,.494,2.045;-2.477,1.3926,1.7353;-3.0117,.0338,1.2444;-3.3442,-.7733,-.3409;-4.2612,-1.0236,-.4884;-2.816,-1.6054,-.4355;2.1533,-3.1412,.0055;2.6603,-2.3287,.1982;1.659,-2.9303,-.8095;.1391,.0536,-.8842;-.6418,.5881,-1.1495;.0531,-.0771,.0916;-.0369,-3.0552,1.5515;.0331,-3.646,2.3077;.8106,-3.1457,1.0457;-.1391,-.3625,1.7808;-.1192,-1.3437,1.8135;-1.0709,-.0884,1.9528;.4067,-2.3457,-2.0315;.2992,-1.4335,-1.6683;.623,-2.2336,-2.9623;2.0768,1.2353,1.976;2.6966,.6642,1.4916;-.3907,2.6443,-2.2652;1.276,.6797,2.0437;.1065,4.0782,-2.3387; 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 3218 GEPOL Volume 1717.8456 GEPOL Surface-area 1318.5878 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34167182 1487.01375174 -2631.35542356 -4543.93191716 1912.57649360 -0.09900008 -2281.41442970 1137.07275788 2.00639266 74.999808829955 74.999808829955 149.999617659911 -75.160899329198 -6.713331088701 -81.874230417899 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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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 43 -0.021733756 -1144.216567733028 -0.63307 -0.04650 -0.67956 0.74780 -0.13367 0.61413 -1.26208 -0.29781 -1.55989 1.80893 4.59793 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:.4238,3.1739,-2.2885;-.8228,3.0506,.8363;.8404,3.1201,-.4036;3.5208,-.7196,.4516;4.4818,-.7676,.4597;2.6386,.7307,-1.6304;2.7992,1.6393,-1.3554;3.2885,-.22,-.3672;1.6983,.5675,-1.3937;-1.8021,2.9077,.8913;-2.1968,3.7845,.9351;.8299,3.2534,.5599;1.3251,2.5057,.9556;-2.1521,1.485,-1.4666;-2.1065,2.0465,-.6662;-2.6725,.707,-1.187;-1.9234,-3.0458,-.5583;-1.2507,-2.8855,-1.2427;-1.3925,-3.1208,.2556;-2.6878,.4951,2.0461;-2.473,1.3924,1.7341;-3.0102,.0352,1.2457;-3.3454,-.7751,-.341;-4.2627,-1.0242,-.4897;-2.8191,-1.6091,-.4328;2.1544,-3.1385,.0025;2.6622,-2.3258,.1923;1.6602,-2.9278,-.8124;.1384,.0532,-.8858;-.6413,.5876,-1.1518;.0511,-.0771,.0892;-.0362,-3.0591,1.5496;.0377,-3.6486,2.3064;.8128,-3.1434,1.0454;-.1369,-.3638,1.7846;-.1167,-1.3451,1.8164;-1.0687,-.0902,1.9561;.3998,-2.3502,-2.0316;.2901,-1.4383,-1.6701;.6103,-2.2381,-2.9636;2.0776,1.2338,1.9837;2.7,.6659,1.4999;-.3832,2.6471,-2.2687;1.2779,.6765,2.0475;.1099,4.0819,-2.3435; 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 1485.9467743282 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 3.080e-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:.4238,3.1739,-2.2885;-.8228,3.0506,.8363;.8404,3.1201,-.4036;3.5208,-.7196,.4516;4.4818,-.7676,.4597;2.6386,.7307,-1.6304;2.7992,1.6393,-1.3554;3.2885,-.22,-.3672;1.6983,.5675,-1.3937;-1.8021,2.9077,.8913;-2.1968,3.7845,.9351;.8299,3.2534,.5599;1.3251,2.5057,.9556;-2.1521,1.485,-1.4666;-2.1065,2.0465,-.6662;-2.6725,.707,-1.187;-1.9234,-3.0458,-.5583;-1.2507,-2.8855,-1.2427;-1.3925,-3.1208,.2556;-2.6878,.4951,2.0461;-2.473,1.3924,1.7341;-3.0102,.0352,1.2457;-3.3454,-.7751,-.341;-4.2627,-1.0242,-.4897;-2.8191,-1.6091,-.4328;2.1544,-3.1385,.0025;2.6622,-2.3258,.1923;1.6602,-2.9278,-.8124;.1384,.0532,-.8858;-.6413,.5876,-1.1518;.0511,-.0771,.0892;-.0362,-3.0591,1.5496;.0377,-3.6486,2.3064;.8128,-3.1434,1.0454;-.1369,-.3638,1.7846;-.1167,-1.3451,1.8164;-1.0687,-.0902,1.9561;.3998,-2.3502,-2.0316;.2901,-1.4383,-1.6701;.6103,-2.2381,-2.9636;2.0776,1.2338,1.9837;2.7,.6659,1.4999;-.3832,2.6471,-2.2687;1.2779,.6765,2.0475;.1099,4.0819,-2.3435; 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 3217 GEPOL Volume 1718.7462 GEPOL Surface-area 1319.9895 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34135745 1485.94677433 -2630.28813178 -4541.76642629 1911.47829451 -0.09935146 -2281.41762200 1137.07626455 2.00638927 74.999814934043 74.999814934043 149.999629868087 -75.161028668929 -6.712806023389 -81.873834692319 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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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 43 -0.021700411 -1144.216635485581 -0.64115 -0.04864 -0.68979 0.73673 -0.13259 0.60414 -1.25446 -0.29977 -1.55424 1.80456 4.58683 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:.446,3.1926,-2.297;-.8187,3.0473,.8207;.8679,3.1411,-.3957;3.5353,-.7192,.4412;4.4963,-.7682,.4317;2.6289,.7801,-1.6055;2.7801,1.6683,-1.2535;3.2901,-.2046,-.3619;1.6899,.5938,-1.3821;-1.7953,2.8965,.8658;-2.192,3.7717,.9318;.85,3.2741,.567;1.3366,2.5254,.9656;-2.1646,1.4742,-1.5036;-2.1157,2.0397,-.7078;-2.6786,.6966,-1.2117;-1.9484,-3.0716,-.537;-1.2816,-2.9112,-1.2268;-1.4106,-3.1453,.2727;-2.6813,.5001,2.0489;-2.4595,1.3928,1.7269;-3.0055,.0374,1.2516;-3.3482,-.7829,-.3397;-4.2671,-1.0243,-.4926;-2.8315,-1.6241,-.4223;2.1582,-3.1311,-.0099;2.6648,-2.3164,.1746;1.6604,-2.922,-.8229;.1339,.051,-.892;-.6442,.5828,-1.1627;.0444,-.0756,.0812;-.0306,-3.0695,1.5468;.0571,-3.6557,2.3049;.8147,-3.1474,1.0361;-.1295,-.3677,1.7951;-.1099,-1.3486,1.8224;-1.0607,-.0945,1.9664;.3708,-2.3665,-2.0325;.2718,-1.4533,-1.6753;.5618,-2.2582,-2.9693;2.0839,1.2278,2.0112;2.7103,.6703,1.5224;-.3542,2.6554,-2.2846;1.2829,.67,2.0576;.1196,4.0957,-2.3621; 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 1482.2738483422 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 3.119e-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:.446,3.1926,-2.297;-.8187,3.0473,.8207;.8679,3.1411,-.3957;3.5353,-.7192,.4412;4.4963,-.7682,.4317;2.6289,.7801,-1.6055;2.7801,1.6683,-1.2535;3.2901,-.2046,-.3619;1.6899,.5938,-1.3821;-1.7953,2.8965,.8658;-2.192,3.7717,.9318;.85,3.2741,.567;1.3366,2.5254,.9656;-2.1646,1.4742,-1.5036;-2.1157,2.0397,-.7078;-2.6786,.6966,-1.2117;-1.9484,-3.0716,-.537;-1.2816,-2.9112,-1.2268;-1.4106,-3.1453,.2727;-2.6813,.5001,2.0489;-2.4595,1.3928,1.7269;-3.0055,.0374,1.2516;-3.3482,-.7829,-.3397;-4.2671,-1.0243,-.4926;-2.8315,-1.6241,-.4223;2.1582,-3.1311,-.0099;2.6648,-2.3164,.1746;1.6604,-2.922,-.8229;.1339,.051,-.892;-.6442,.5828,-1.1627;.0444,-.0756,.0812;-.0306,-3.0695,1.5468;.0571,-3.6557,2.3049;.8147,-3.1474,1.0361;-.1295,-.3677,1.7951;-.1099,-1.3486,1.8224;-1.0607,-.0945,1.9664;.3708,-2.3665,-2.0325;.2718,-1.4533,-1.6753;.5618,-2.2582,-2.9693;2.0839,1.2278,2.0112;2.7103,.6703,1.5224;-.3542,2.6554,-2.2846;1.2829,.67,2.0576;.1196,4.0957,-2.3621; 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 3226 GEPOL Volume 1722.9447 GEPOL Surface-area 1325.6927 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34014921 1482.27384834 -2626.61399755 -4534.33202901 1907.71803146 -0.10071213 -2281.40323832 1137.06308912 2.00639987 74.999786148830 74.999786148830 149.999572297660 -75.158381120223 -6.710890236882 -81.869271357105 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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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 43 -0.021587618 -1144.216669725716 -0.66541 -0.05766 -0.72307 0.71847 -0.12291 0.59556 -1.23401 -0.30552 -1.53954 1.80214 4.58067 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:.4429,3.1913,-2.2939;-.8198,3.0477,.8234;.8637,3.1372,-.3969;3.5333,-.7215,.4445;4.4944,-.7707,.4377;2.6316,.7725,-1.6054;2.7822,1.666,-1.2806;3.2911,-.2042,-.3591;1.6916,.5912,-1.3809;-1.7972,2.8986,.8689;-2.1936,3.7734,.9319;.846,3.2694,.5661;1.335,2.5206,.9636;-2.1627,1.4746,-1.4968;-2.1138,2.0411,-.7012;-2.6781,.6976,-1.2063;-1.9435,-3.0673,-.5406;-1.2763,-2.9064,-1.2296;-1.4064,-3.1394,.2694;-2.682,.4997,2.0477;-2.4618,1.3931,1.727;-3.0066,.0362,1.2508;-3.3476,-.7821,-.3393;-4.2663,-1.0244,-.4909;-2.8296,-1.6218,-.4236;2.1572,-3.1331,-.0086;2.6643,-2.319,.1775;1.659,-2.9245,-.8215;.1344,.0511,-.8917;-.6446,.5829,-1.1624;.0457,-.0757,.0822;-.0308,-3.0671,1.548;.0545,-3.6541,2.3056;.8144,-3.1469,1.0376;-.1308,-.3668,1.7915;-.1117,-1.3477,1.8197;-1.0619,-.0929,1.9636;.3746,-2.3641,-2.0326;.2742,-1.451,-1.6742;.5684,-2.2556,-2.9687;2.0832,1.2292,2.0063;2.7094,.6693,1.5196;-.3572,2.6541,-2.2812;1.2823,.6717,2.0556;.117,4.0945,-2.3578; 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 1483.0066552764 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 3.111e-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 0.015 sec Total time needed 0.032 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:.4429,3.1913,-2.2939;-.8198,3.0477,.8234;.8637,3.1372,-.3969;3.5333,-.7215,.4445;4.4944,-.7707,.4377;2.6316,.7725,-1.6054;2.7822,1.666,-1.2806;3.2911,-.2042,-.3591;1.6916,.5912,-1.3809;-1.7972,2.8986,.8689;-2.1936,3.7734,.9319;.846,3.2694,.5661;1.335,2.5206,.9636;-2.1627,1.4746,-1.4968;-2.1138,2.0411,-.7012;-2.6781,.6976,-1.2063;-1.9435,-3.0673,-.5406;-1.2763,-2.9064,-1.2296;-1.4064,-3.1394,.2694;-2.682,.4997,2.0477;-2.4618,1.3931,1.727;-3.0066,.0362,1.2508;-3.3476,-.7821,-.3393;-4.2663,-1.0244,-.4909;-2.8296,-1.6218,-.4236;2.1572,-3.1331,-.0086;2.6643,-2.319,.1775;1.659,-2.9245,-.8215;.1344,.0511,-.8917;-.6446,.5829,-1.1624;.0457,-.0757,.0822;-.0308,-3.0671,1.548;.0545,-3.6541,2.3056;.8144,-3.1469,1.0376;-.1308,-.3668,1.7915;-.1117,-1.3477,1.8197;-1.0619,-.0929,1.9636;.3746,-2.3641,-2.0326;.2742,-1.451,-1.6742;.5684,-2.2556,-2.9687;2.0832,1.2292,2.0063;2.7094,.6693,1.5196;-.3572,2.6541,-2.2812;1.2823,.6717,2.0556;.117,4.0945,-2.3578; 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 3219 GEPOL Volume 1721.8332 GEPOL Surface-area 1324.2993 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34043892 1483.00665528 -2627.34709420 -4535.81932378 1908.47222958 -0.10026864 -2281.41316269 1137.07272377 2.00639160 74.999800503144 74.999800503144 149.999601006288 -75.159909241774 -6.711370216048 -81.871279457822 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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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 43 -0.021608851 -1144.216726466112 -0.66395 -0.05737 -0.72132 0.72678 -0.12002 0.60675 -1.24696 -0.30465 -1.55161 1.81548 4.61458 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:.4445,3.1947,-2.2912;-.8204,3.0478,.8224;.8631,3.1365,-.3966;3.5325,-.7231,.445;4.4935,-.7737,.4365;2.6334,.7767,-1.6021;2.7817,1.6703,-1.2776;3.2897,-.2057,-.3595;1.6928,.5918,-1.3797;-1.7983,2.8989,.8657;-2.1954,3.7728,.9316;.8447,3.2673,.5665;1.3349,2.5178,.9627;-2.1625,1.4718,-1.496;-2.1128,2.0407,-.702;-2.6782,.6956,-1.2041;-1.9421,-3.0669,-.5403;-1.2754,-2.9058,-1.2296;-1.4044,-3.1375,.2693;-2.6814,.5009,2.0464;-2.4614,1.394,1.725;-3.007,.0356,1.2509;-3.3478,-.7828,-.3376;-4.2666,-1.0246,-.4885;-2.8299,-1.6221,-.4222;2.1564,-3.1344,-.0095;2.6644,-2.3208,.1769;1.6572,-2.9274,-.822;.1347,.0507,-.8936;-.6449,.5821,-1.1651;.0467,-.0757,.0808;-.0299,-3.0657,1.5494;.0557,-3.6527,2.307;.8154,-3.1453,1.039;-.131,-.3659,1.7875;-.1119,-1.3467,1.8168;-1.0619,-.0917,1.9606;.3733,-2.3648,-2.0325;.2722,-1.4513,-1.674;.5649,-2.2571,-2.9693;2.0834,1.2304,2.0057;2.7114,.6697,1.5222;-.3531,2.6539,-2.2801;1.283,.6722,2.0548;.1149,4.0965,-2.3555; 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 1483.2230920430 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 3.111e-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:.4445,3.1947,-2.2912;-.8204,3.0478,.8224;.8631,3.1365,-.3966;3.5325,-.7231,.445;4.4935,-.7737,.4365;2.6334,.7767,-1.6021;2.7817,1.6703,-1.2776;3.2897,-.2057,-.3595;1.6928,.5918,-1.3797;-1.7983,2.8989,.8657;-2.1954,3.7728,.9316;.8447,3.2673,.5665;1.3349,2.5178,.9627;-2.1625,1.4718,-1.496;-2.1128,2.0407,-.702;-2.6782,.6956,-1.2041;-1.9421,-3.0669,-.5403;-1.2754,-2.9058,-1.2296;-1.4044,-3.1375,.2693;-2.6814,.5009,2.0464;-2.4614,1.394,1.725;-3.007,.0356,1.2509;-3.3478,-.7828,-.3376;-4.2666,-1.0246,-.4885;-2.8299,-1.6221,-.4222;2.1564,-3.1344,-.0095;2.6644,-2.3208,.1769;1.6572,-2.9274,-.822;.1347,.0507,-.8936;-.6449,.5821,-1.1651;.0467,-.0757,.0808;-.0299,-3.0657,1.5494;.0557,-3.6527,2.307;.8154,-3.1453,1.039;-.131,-.3659,1.7875;-.1119,-1.3467,1.8168;-1.0619,-.0917,1.9606;.3733,-2.3648,-2.0325;.2722,-1.4513,-1.674;.5649,-2.2571,-2.9693;2.0834,1.2304,2.0057;2.7114,.6697,1.5222;-.3531,2.6539,-2.2801;1.283,.6722,2.0548;.1149,4.0965,-2.3555; 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 3220 GEPOL Volume 1721.5862 GEPOL Surface-area 1323.9122 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34055641 1483.22309204 -2627.56364845 -4536.26262448 1908.69897603 -0.10013117 -2281.41574394 1137.07518753 2.00638952 74.999795463943 74.999795463943 149.999590927886 -75.160020699646 -6.711503015753 -81.871523715398 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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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 43 -0.021616760 -1144.216762878136 -0.66710 -0.05829 -0.72539 0.71884 -0.11724 0.60159 -1.24548 -0.30291 -1.54838 1.81262 4.60732 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:.4451,3.1969,-2.2874;-.8217,3.0477,.8203;.8588,3.1305,-.396;3.5286,-.7279,.444;4.4896,-.7786,.4388;2.6329,.7798,-1.5991;2.7875,1.6734,-1.2775;3.2899,-.205,-.3595;1.6931,.5976,-1.3711;-1.8001,2.8995,.8637;-2.1989,3.7722,.9264;.8411,3.2624,.5671;1.334,2.5137,.9635;-2.1608,1.468,-1.4923;-2.1115,2.0358,-.6971;-2.6757,.6902,-1.2034;-1.9386,-3.0646,-.5398;-1.2714,-2.9042,-1.2288;-1.401,-3.1361,.2695;-2.6805,.5022,2.044;-2.461,1.3961,1.7248;-3.0073,.0371,1.2488;-3.3486,-.7835,-.3346;-4.2672,-1.0261,-.4842;-2.8293,-1.6215,-.4191;2.1544,-3.1372,-.0117;2.6627,-2.3243,.1771;1.654,-2.9313,-.8235;.1356,.0498,-.8978;-.6448,.5812,-1.1699;.0479,-.077,.0773;-.0274,-3.0618,1.5525;.0574,-3.6483,2.3105;.8161,-3.1455,1.0399;-.1309,-.3631,1.7788;-.1105,-1.3438,1.8107;-1.0621,-.0894,1.9526;.3694,-2.365,-2.0329;.2717,-1.4506,-1.6741;.5622,-2.2597,-2.9695;2.0851,1.2319,2.005;2.7106,.6714,1.5178;-.3538,2.659,-2.2742;1.2837,.675,2.0539;.1194,4.1,-2.3493; 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 1483.9480122118 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:.4451,3.1969,-2.2874;-.8217,3.0477,.8203;.8588,3.1305,-.396;3.5286,-.7279,.444;4.4896,-.7786,.4388;2.6329,.7798,-1.5991;2.7875,1.6734,-1.2775;3.2899,-.205,-.3595;1.6931,.5976,-1.3711;-1.8001,2.8995,.8637;-2.1989,3.7722,.9264;.8411,3.2624,.5671;1.334,2.5137,.9635;-2.1608,1.468,-1.4923;-2.1115,2.0358,-.6971;-2.6757,.6902,-1.2034;-1.9386,-3.0646,-.5398;-1.2714,-2.9042,-1.2288;-1.401,-3.1361,.2695;-2.6805,.5022,2.044;-2.461,1.3961,1.7248;-3.0073,.0371,1.2488;-3.3486,-.7835,-.3346;-4.2672,-1.0261,-.4842;-2.8293,-1.6215,-.4191;2.1544,-3.1372,-.0117;2.6627,-2.3243,.1771;1.654,-2.9313,-.8235;.1356,.0498,-.8978;-.6448,.5812,-1.1699;.0479,-.077,.0773;-.0274,-3.0618,1.5525;.0574,-3.6483,2.3105;.8161,-3.1455,1.0399;-.1309,-.3631,1.7788;-.1105,-1.3438,1.8107;-1.0621,-.0894,1.9526;.3694,-2.365,-2.0329;.2717,-1.4506,-1.6741;.5622,-2.2597,-2.9695;2.0851,1.2319,2.005;2.7106,.6714,1.5178;-.3538,2.659,-2.2742;1.2837,.675,2.0539;.1194,4.1,-2.3493; 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 3216 GEPOL Volume 1720.6556 GEPOL Surface-area 1322.8025 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34066128 1483.94801221 -2628.28867349 -4537.71968111 1909.43100762 -0.10012497 -2281.41715259 1137.07649131 2.00638846 74.999797188211 74.999797188211 149.999594376421 -75.160756691381 -6.711909182920 -81.872665874302 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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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 43 -0.021642145 -1144.216639955228 -0.65590 -0.05844 -0.71434 0.71987 -0.11169 0.60818 -1.23557 -0.30002 -1.53559 1.79950 4.57395 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:.4483,3.2006,-2.2858;-.8217,3.0463,.818;.8624,3.1333,-.3943;3.5297,-.7293,.4435;4.4907,-.7801,.4356;2.6326,.7858,-1.5934;2.7845,1.6777,-1.2654;3.2894,-.2034,-.3572;1.6916,.6011,-1.3722;-1.8001,2.8981,.8593;-2.1987,3.7709,.9253;.8421,3.2638,.5689;1.3341,2.515,.9655;-2.1616,1.4646,-1.496;-2.1115,2.0345,-.7025;-2.677,.6881,-1.2043;-1.9406,-3.0677,-.5371;-1.2737,-2.906,-1.2262;-1.4028,-3.1384,.2722;-2.6793,.5034,2.0439;-2.4598,1.3967,1.7228;-3.0061,.037,1.2495;-3.3493,-.7852,-.3331;-4.2682,-1.0265,-.4837;-2.8311,-1.6241,-.4171;2.1544,-3.137,-.0136;2.6626,-2.3238,.1743;1.6532,-2.9314,-.825;.1359,.0493,-.9;-.6444,.5805,-1.172;.048,-.0773,.075;-.0261,-3.0622,1.5527;.0605,-3.6479,2.3112;.8167,-3.1456,1.0391;-.1297,-.3628,1.7775;-.1102,-1.3435,1.8095;-1.0605,-.0883,1.9521;.3653,-2.3668,-2.033;.2686,-1.4521,-1.6751;.5554,-2.2624,-2.9703;2.0861,1.2315,2.0073;2.7122,.6721,1.5201;-.3496,2.661,-2.2761;1.2848,.6742,2.0545;.1209,4.1029,-2.3503; 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 1483.7258545092 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 3.103e-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:.4483,3.2006,-2.2858;-.8217,3.0463,.818;.8624,3.1333,-.3943;3.5297,-.7293,.4435;4.4907,-.7801,.4356;2.6326,.7858,-1.5934;2.7845,1.6777,-1.2654;3.2894,-.2034,-.3572;1.6916,.6011,-1.3722;-1.8001,2.8981,.8593;-2.1987,3.7709,.9253;.8421,3.2638,.5689;1.3341,2.515,.9655;-2.1616,1.4646,-1.496;-2.1115,2.0345,-.7025;-2.677,.6881,-1.2043;-1.9406,-3.0677,-.5371;-1.2737,-2.906,-1.2262;-1.4028,-3.1384,.2722;-2.6793,.5034,2.0439;-2.4598,1.3967,1.7228;-3.0061,.037,1.2495;-3.3493,-.7852,-.3331;-4.2682,-1.0265,-.4837;-2.8311,-1.6241,-.4171;2.1544,-3.137,-.0136;2.6626,-2.3238,.1743;1.6532,-2.9314,-.825;.1359,.0493,-.9;-.6444,.5805,-1.172;.048,-.0773,.075;-.0261,-3.0622,1.5527;.0605,-3.6479,2.3112;.8167,-3.1456,1.0391;-.1297,-.3628,1.7775;-.1102,-1.3435,1.8095;-1.0605,-.0883,1.9521;.3653,-2.3668,-2.033;.2686,-1.4521,-1.6751;.5554,-2.2624,-2.9703;2.0861,1.2315,2.0073;2.7122,.6721,1.5201;-.3496,2.661,-2.2761;1.2848,.6742,2.0545;.1209,4.1029,-2.3503; 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 3220 GEPOL Volume 1720.9035 GEPOL Surface-area 1323.1894 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34071271 1483.72585451 -2628.06656722 -4537.27405212 1909.20748490 -0.10020873 -2281.41562014 1137.07490743 2.00638991 74.999788650458 74.999788650458 149.999577300916 -75.160336484668 -6.711830890613 -81.872167375281 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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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 43 -0.021634952 -1144.216767936987 -0.66150 -0.05941 -0.72091 0.72313 -0.10797 0.61516 -1.23990 -0.30038 -1.54028 1.80848 4.59679 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:.4492,3.2026,-2.2851;-.8219,3.0453,.8198;.8615,3.135,-.3941;3.5285,-.7283,.4439;4.4895,-.7802,.4366;2.6333,.7834,-1.5946;2.785,1.6766,-1.2696;3.2888,-.2057,-.3582;1.6928,.5993,-1.3707;-1.8005,2.8976,.8592;-2.1984,3.7712,.9236;.8407,3.2639,.5694;1.3348,2.5166,.9654;-2.1607,1.4632,-1.4955;-2.1107,2.0347,-.703;-2.6782,.6886,-1.2022;-1.94,-3.0676,-.537;-1.2729,-2.9053,-1.2262;-1.4027,-3.1361,.2729;-2.6785,.5031,2.0435;-2.4613,1.3966,1.7211;-3.0063,.0362,1.2496;-3.3498,-.7857,-.333;-4.2687,-1.0284,-.4816;-2.8306,-1.6241,-.4182;2.1541,-3.1374,-.0134;2.6619,-2.3237,.1731;1.6525,-2.9308,-.8244;.1365,.0494,-.9005;-.6446,.5794,-1.1721;.0479,-.077,.0744;-.0258,-3.0613,1.5529;.0595,-3.6473,2.3113;.817,-3.1462,1.0392;-.1293,-.3623,1.7754;-.1093,-1.3431,1.8103;-1.0598,-.0878,1.9515;.3652,-2.3663,-2.0328;.2697,-1.4511,-1.6757;.5558,-2.2623,-2.9701;2.0848,1.2325,2.0045;2.7132,.6699,1.5238;-.3478,2.6608,-2.2764;1.2842,.6745,2.0537;.1191,4.1045,-2.3465; 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 1483.9045498462 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 3.099e-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:.4492,3.2026,-2.2851;-.8219,3.0453,.8198;.8615,3.135,-.3941;3.5285,-.7283,.4439;4.4895,-.7802,.4366;2.6333,.7834,-1.5946;2.785,1.6766,-1.2696;3.2888,-.2057,-.3582;1.6928,.5993,-1.3707;-1.8005,2.8976,.8592;-2.1984,3.7712,.9236;.8407,3.2639,.5694;1.3348,2.5166,.9654;-2.1607,1.4632,-1.4955;-2.1107,2.0347,-.703;-2.6782,.6886,-1.2022;-1.94,-3.0676,-.537;-1.2729,-2.9053,-1.2262;-1.4027,-3.1361,.2729;-2.6785,.5031,2.0435;-2.4613,1.3966,1.7211;-3.0063,.0362,1.2496;-3.3498,-.7857,-.333;-4.2687,-1.0284,-.4816;-2.8306,-1.6241,-.4182;2.1541,-3.1374,-.0134;2.6619,-2.3237,.1731;1.6525,-2.9308,-.8244;.1365,.0494,-.9005;-.6446,.5794,-1.1721;.0479,-.077,.0744;-.0258,-3.0613,1.5529;.0595,-3.6473,2.3113;.817,-3.1462,1.0392;-.1293,-.3623,1.7754;-.1093,-1.3431,1.8103;-1.0598,-.0878,1.9515;.3652,-2.3663,-2.0328;.2697,-1.4511,-1.6757;.5558,-2.2623,-2.9701;2.0848,1.2325,2.0045;2.7132,.6699,1.5238;-.3478,2.6608,-2.2764;1.2842,.6745,2.0537;.1191,4.1045,-2.3465; 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 3218 GEPOL Volume 1720.6875 GEPOL Surface-area 1322.8516 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34078634 1483.90454985 -2628.24533618 -4537.64658591 1909.40124972 -0.10007293 -2281.41460462 1137.07381828 2.00639094 74.999793014746 74.999793014746 149.999586029491 -75.160311375548 -6.711937933227 -81.872249308775 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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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 43 -0.021638581 -1144.216784725486 -0.66179 -0.05833 -0.72012 0.72141 -0.10757 0.61384 -1.22912 -0.30031 -1.52943 1.79848 4.57138 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:.4492,3.2026,-2.2851;-.8219,3.0453,.8198;.8615,3.135,-.3941;3.5285,-.7283,.4439;4.4895,-.7802,.4366;2.6333,.7834,-1.5946;2.785,1.6766,-1.2696;3.2888,-.2057,-.3582;1.6928,.5993,-1.3707;-1.8005,2.8976,.8592;-2.1984,3.7712,.9236;.8407,3.2639,.5694;1.3348,2.5166,.9654;-2.1607,1.4632,-1.4955;-2.1107,2.0347,-.703;-2.6782,.6886,-1.2022;-1.94,-3.0676,-.537;-1.2729,-2.9053,-1.2262;-1.4027,-3.1361,.2729;-2.6785,.5031,2.0435;-2.4613,1.3966,1.7211;-3.0063,.0362,1.2496;-3.3498,-.7857,-.333;-4.2687,-1.0284,-.4816;-2.8306,-1.6241,-.4182;2.1541,-3.1374,-.0134;2.6619,-2.3237,.1731;1.6525,-2.9308,-.8244;.1365,.0494,-.9005;-.6446,.5794,-1.1721;.0479,-.077,.0744;-.0258,-3.0613,1.5529;.0595,-3.6473,2.3113;.817,-3.1462,1.0392;-.1293,-.3623,1.7754;-.1093,-1.3431,1.8103;-1.0598,-.0878,1.9515;.3652,-2.3663,-2.0328;.2697,-1.4511,-1.6757;.5558,-2.2623,-2.9701;2.0848,1.2325,2.0045;2.7132,.6699,1.5238;-.3478,2.6608,-2.2764;1.2842,.6745,2.0537;.1191,4.1045,-2.3465; 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 1483.9045498462 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 3.099e-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 0.018 sec Total time needed 0.034 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:.4492,3.2026,-2.2851;-.8219,3.0453,.8198;.8615,3.135,-.3941;3.5285,-.7283,.4439;4.4895,-.7802,.4366;2.6333,.7834,-1.5946;2.785,1.6766,-1.2696;3.2888,-.2057,-.3582;1.6928,.5993,-1.3707;-1.8005,2.8976,.8592;-2.1984,3.7712,.9236;.8407,3.2639,.5694;1.3348,2.5166,.9654;-2.1607,1.4632,-1.4955;-2.1107,2.0347,-.703;-2.6782,.6886,-1.2022;-1.94,-3.0676,-.537;-1.2729,-2.9053,-1.2262;-1.4027,-3.1361,.2729;-2.6785,.5031,2.0435;-2.4613,1.3966,1.7211;-3.0063,.0362,1.2496;-3.3498,-.7857,-.333;-4.2687,-1.0284,-.4816;-2.8306,-1.6241,-.4182;2.1541,-3.1374,-.0134;2.6619,-2.3237,.1731;1.6525,-2.9308,-.8244;.1365,.0494,-.9005;-.6446,.5794,-1.1721;.0479,-.077,.0744;-.0258,-3.0613,1.5529;.0595,-3.6473,2.3113;.817,-3.1462,1.0392;-.1293,-.3623,1.7754;-.1093,-1.3431,1.8103;-1.0598,-.0878,1.9515;.3652,-2.3663,-2.0328;.2697,-1.4511,-1.6757;.5558,-2.2623,-2.9701;2.0848,1.2325,2.0045;2.7132,.6699,1.5238;-.3478,2.6608,-2.2764;1.2842,.6745,2.0537;.1191,4.1045,-2.3465; 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 3218 GEPOL Volume 1720.6875 GEPOL Surface-area 1322.8516 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34079434 1483.90454985 -2628.24534419 -4537.64681153 1909.40146734 -0.10007415 -2281.41523316 1137.07443882 2.00639040 74.999793015897 74.999793015897 149.999586031793 -75.160328191838 -6.711938423741 -81.872266615579 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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