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:-.5649,-1.5045,.6023;-.4523,3.1354,-.342;2.1087,.8211,1.9966;3.6614,.3538,-.9303;4.3831,.7848,-1.3979;1.4883,1.9777,-.7381;1.4136,1.8468,.2321;2.9105,.9935,-.9366;.8453,1.3289,-1.1017;-1.3646,3.3743,-.1358;-1.4789,3.1195,.8082;1.2735,1.342,1.9462;.5883,.6795,1.8096;-2.5779,-2.5825,-.897;-2.3426,-2.2921,-1.7847;-1.8046,-2.3277,-.3537;-2.316,-.0087,2.1652;-2.9758,-.1068,1.4289;-2.7239,-.4206,2.9342;-2.6162,1.4908,-1.5572;-2.9512,1.8779,-2.3723;-2.2179,2.2378,-1.0414;-3.9428,-.3298,.0659;-3.5851,.3584,-.5272;-3.5643,-1.161,-.2858;2.7825,-2.2657,-1.3616;3.1119,-1.3476,-1.3318;1.9971,-2.2402,-1.9458;-.2875,.0675,-1.5829;-.3673,-.4453,-.7448;-1.1527,.5197,-1.6883;1.9277,-2.3792,1.1584;2.0297,-3.2731,1.5011;2.2455,-2.4134,.2168;-1.638,2.6246,2.4799;-.7075,2.5666,2.7266;-1.922,1.6878,2.4016;.5348,-2.1153,-3.0011;.173,-1.3032,-2.5891;.8874,-1.8273,-3.8482;3.529,-.1802,1.8428;3.7448,.0549,.922;-1.0253,-1.0386,1.3254;3.0456,-1.022,1.7472;.2979,-1.8384,.935; 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 1461.1026663914 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 3.172e-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:-.5649,-1.5045,.6023;-.4523,3.1354,-.342;2.1087,.8211,1.9966;3.6614,.3538,-.9303;4.3831,.7848,-1.3979;1.4883,1.9777,-.7381;1.4136,1.8468,.2321;2.9105,.9935,-.9366;.8453,1.3289,-1.1017;-1.3646,3.3743,-.1358;-1.4789,3.1195,.8082;1.2735,1.342,1.9462;.5883,.6795,1.8096;-2.5779,-2.5825,-.897;-2.3426,-2.2921,-1.7847;-1.8046,-2.3277,-.3537;-2.316,-.0087,2.1652;-2.9758,-.1068,1.4289;-2.7239,-.4206,2.9342;-2.6162,1.4908,-1.5572;-2.9512,1.8779,-2.3723;-2.2179,2.2378,-1.0414;-3.9428,-.3298,.0659;-3.5851,.3584,-.5272;-3.5643,-1.161,-.2858;2.7825,-2.2657,-1.3616;3.1119,-1.3476,-1.3318;1.9971,-2.2402,-1.9458;-.2875,.0675,-1.5829;-.3673,-.4453,-.7448;-1.1527,.5197,-1.6883;1.9277,-2.3792,1.1584;2.0297,-3.2731,1.5011;2.2455,-2.4134,.2168;-1.638,2.6246,2.4799;-.7075,2.5666,2.7266;-1.922,1.6878,2.4016;.5348,-2.1153,-3.0011;.173,-1.3032,-2.5891;.8874,-1.8273,-3.8482;3.529,-.1802,1.8428;3.7448,.0549,.922;-1.0253,-1.0386,1.3254;3.0456,-1.022,1.7472;.2979,-1.8384,.935; 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 3215 GEPOL Volume 1728.0190 GEPOL Surface-area 1339.7342 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.34256590 1461.10266639 -2605.44523229 -4490.22418941 1884.77895712 -0.10684500 -2281.40631915 1137.06375326 2.00640141 75.000116042855 75.000116042855 150.000232085709 -75.156368069688 -6.711418124402 -81.867786194090 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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3.6630 3.9486 4.5262 4.6616 4.9283 5.2805 5.4307 6.1808 6.4880 6.5393 6.9002 7.2237 7.4424 8.0862 8.5702 8.6307 8.7447 8.9269 9.1448 9.3624 9.4369 9.4860 9.5279 9.7726 9.8263 9.9780 10.0184 10.1365 21.8424 22.1582 22.3227 22.6301 22.8160 22.9566 23.3959 23.5359 23.6064 23.7924 23.9702 24.1985 24.2551 24.4807 24.7971 25.0804 25.1489 25.3206 25.4706 25.5115 25.8527 26.2238 26.2609 26.4445 26.7339 27.0100 27.0906 27.2764 27.4920 27.5974 27.9737 28.1401 28.2597 28.5584 28.6614 29.0388 29.2667 29.3715 29.7575 29.8497 30.2125 30.4289 30.6076 30.7737 31.1173 31.2855 31.4439 31.7403 31.9945 32.1210 32.3699 32.5636 32.7978 32.9827 33.3749 33.5079 33.7069 33.8343 33.9218 34.1154 34.2491 34.5333 35.0804 35.9358 36.3169 36.7798 37.5995 37.7688 38.4349 38.7454 38.9776 39.6384 40.1755 40.3378 41.2155 46.2736 47.1427 47.6988 47.9241 48.0276 48.1684 48.1819 48.2400 48.2891 48.3030 48.3400 48.3621 48.4092 48.4364 48.4643 48.5201 48.5446 48.5837 48.6066 48.6247 48.6543 48.6938 48.7104 48.7890 48.8242 48.8690 48.8917 48.9263 48.9479 48.9968 49.0132 49.0749 49.1243 49.1541 49.3726 49.4219 49.4611 49.6504 50.0587 50.1234 50.1755 50.5561 50.7483 51.5666 52.2020 52.6120 53.0054 53.0965 53.4005 53.5647 53.8463 53.9093 54.1609 54.3525 54.5490 54.7871 55.1243 55.3700 55.9861 56.6640 67.5284 67.8360 68.1436 68.8202 69.0675 69.2312 69.3478 69.5745 69.7906 70.0325 70.3184 70.6115 70.9520 71.2113 72.2945 73.8877 73.9907 74.2303 74.3593 74.4308 74.6812 74.8257 74.9320 75.0169 75.1998 75.4576 75.6194 75.6823 75.7764 76.3500 686.8267 688.3985 688.8029 690.3651 691.0279 692.6901 692.9116 694.2690 694.9982 695.2953 695.7978 696.0875 696.4804 696.9145 697.4585 -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 -0.931945 0.441023 0.456820 -0.897782 0.468461 -0.942269 0.450510 0.463890 0.458000 -0.922618 0.458015 -0.915128 0.447199 -0.913091 0.453501 0.463070 -0.899511 0.469666 0.469265 -0.898692 0.470330 0.472791 -0.942472 0.457714 0.446884 -0.947031 0.455151 0.450566 -0.936523 0.467716 0.464808 -0.899934 0.469704 0.470851 -0.916909 0.452855 0.464365 -0.915473 0.462946 0.458151 -0.935734 0.450516 0.472457 0.452982 0.474905 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 8.9319 0.5590 0.5432 8.8978 0.5315 8.9423 0.5495 0.5361 0.5420 8.9226 0.5420 8.9151 0.5528 8.9131 0.5465 0.5369 8.8995 0.5303 0.5307 8.8987 0.5297 0.5272 8.9425 0.5423 0.5531 8.9470 0.5448 0.5494 8.9365 0.5323 0.5352 8.8999 0.5303 0.5291 8.9169 0.5471 0.5356 8.9155 0.5371 0.5418 8.9357 0.5495 0.5275 0.5470 0.5251 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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1.6566 0.8041 0.8097 1.6911 0.7645 0.8038 1.6287 0.7902 0.8081 1.6245 0.8091 0.7749 1.6103 0.8186 0.7960 0.8163 0.8006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1280 0.1522 0.6659 0.6419 0.7435 0.6519 0.1681 0.7639 0.6384 0.1239 0.1183 0.6701 0.1676 0.6652 0.1506 0.1467 0.6587 0.1752 0.1610 0.7613 0.7744 0.6763 0.1440 0.6188 0.7632 0.1389 0.1236 0.1850 0.7616 0.6230 0.1234 0.1452 0.6885 0.6839 0.6891 0.6760 0.1846 0.1498 0.6440 0.6600 0.1402 0.7625 0.6155 0.1202 0.1527 0.7619 0.6685 0.6657 0.7757 0.7003 0.6962 0 15 0 29 0 42 0 44 1 9 2 11 2 40 3 4 3 7 3 26 3 41 5 6 5 7 5 8 6 11 8 28 9 10 9 21 10 34 11 12 13 14 13 15 13 24 16 17 16 18 16 36 16 42 17 22 19 20 19 21 19 23 19 30 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 31 32 31 33 31 43 31 44 34 35 34 36 37 38 37 39 40 41 40 43 -0.020967383 -1144.218955967438 0.61001 -0.18278 0.42723 -0.64464 -0.13111 -0.77574 -1.18191 0.05454 -1.12738 1.43363 3.64399 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:-.5653,-1.5086,.6018;-.4476,3.1294,-.342;2.1104,.8221,1.9974;3.6615,.3555,-.9311;4.3836,.7866,-1.3982;1.4837,1.9793,-.7375;1.4126,1.8498,.2328;2.9118,.9961,-.9362;.8426,1.3279,-1.0991;-1.3589,3.3742,-.1385;-1.4762,3.1197,.8051;1.276,1.3438,1.9467;.5906,.6806,1.8162;-2.5816,-2.5852,-.8992;-2.3423,-2.2903,-1.7837;-1.8097,-2.3348,-.3521;-2.3152,-.0086,2.1629;-2.9771,-.1074,1.4289;-2.7195,-.4209,2.9332;-2.6175,1.4918,-1.5542;-2.9522,1.8774,-2.37;-2.2156,2.2383,-1.0405;-3.9448,-.3303,.0661;-3.5851,.3574,-.5266;-3.5665,-1.1612,-.286;2.7832,-2.2662,-1.3612;3.1128,-1.3482,-1.3318;1.999,-2.2393,-1.9474;-.2853,.0658,-1.5836;-.3685,-.4455,-.7453;-1.1491,.5201,-1.6904;1.9281,-2.3786,1.1589;2.0291,-3.2724,1.5019;2.2396,-2.4137,.2151;-1.6406,2.625,2.4744;-.714,2.5712,2.7316;-1.9197,1.6872,2.3988;.5357,-2.1153,-3.0008;.1694,-1.3058,-2.5869;.8861,-1.8215,-3.8469;3.5306,-.181,1.8429;3.7448,.0541,.9215;-1.0237,-1.0364,1.3222;3.0463,-1.0223,1.7476;.2988,-1.8397,.9338; 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 1460.9629169647 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 3.174e-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:-.5653,-1.5086,.6018;-.4476,3.1294,-.342;2.1104,.8221,1.9974;3.6615,.3555,-.9311;4.3836,.7866,-1.3982;1.4837,1.9793,-.7375;1.4126,1.8498,.2328;2.9118,.9961,-.9362;.8426,1.3279,-1.0991;-1.3589,3.3742,-.1385;-1.4762,3.1197,.8051;1.276,1.3438,1.9467;.5906,.6806,1.8162;-2.5816,-2.5852,-.8992;-2.3423,-2.2903,-1.7837;-1.8097,-2.3348,-.3521;-2.3152,-.0086,2.1629;-2.9771,-.1074,1.4289;-2.7195,-.4209,2.9332;-2.6175,1.4918,-1.5542;-2.9522,1.8774,-2.37;-2.2156,2.2383,-1.0405;-3.9448,-.3303,.0661;-3.5851,.3574,-.5266;-3.5665,-1.1612,-.286;2.7832,-2.2662,-1.3612;3.1128,-1.3482,-1.3318;1.999,-2.2393,-1.9474;-.2853,.0658,-1.5836;-.3685,-.4455,-.7453;-1.1491,.5201,-1.6904;1.9281,-2.3786,1.1589;2.0291,-3.2724,1.5019;2.2396,-2.4137,.2151;-1.6406,2.625,2.4744;-.714,2.5712,2.7316;-1.9197,1.6872,2.3988;.5357,-2.1153,-3.0008;.1694,-1.3058,-2.5869;.8861,-1.8215,-3.8469;3.5306,-.181,1.8429;3.7448,.0541,.9215;-1.0237,-1.0364,1.3222;3.0463,-1.0223,1.7476;.2988,-1.8397,.9338; 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 1727.8488 GEPOL Surface-area 1339.8954 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34256542 1460.96291696 -2605.30548239 -4489.93401926 1884.62853687 -0.10701400 -2281.41527253 1137.07270710 2.00639349 75.000110572421 75.000110572421 150.000221144842 -75.157351205854 -6.711413701150 -81.868764907004 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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25 26 25 27 25 33 27 37 28 29 28 30 28 38 31 32 31 33 31 43 31 44 34 35 34 36 37 38 37 39 40 41 40 43 -0.020962469 -1144.219013084107 0.60889 -0.17989 0.42900 -0.63631 -0.13300 -0.76931 -1.15853 0.05504 -1.10349 1.41193 3.58885 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:-.5663,-1.5142,.5993;-.4373,3.1227,-.3446;2.115,.8257,2;3.6621,.3597,-.9312;4.3835,.7918,-1.3983;1.4749,1.984,-.7325;1.4078,1.8527,.2375;2.9117,.9982,-.9389;.8388,1.3286,-1.0951;-1.3481,3.3722,-.1433;-1.4664,3.1196,.8007;1.2808,1.3476,1.9538;.5965,.6832,1.8248;-2.5892,-2.5912,-.9016;-2.3483,-2.2926,-1.7839;-1.8168,-2.3448,-.3544;-2.3112,-.0075,2.1589;-2.9755,-.1073,1.4274;-2.711,-.4202,2.9309;-2.6202,1.4933,-1.5484;-2.9545,1.8779,-2.3646;-2.2129,2.2383,-1.0366;-3.9484,-.3308,.0673;-3.5868,.3559,-.5259;-3.5722,-1.1617,-.2862;2.7827,-2.2669,-1.3624;3.111,-1.3484,-1.334;1.9964,-2.2381,-1.9464;-.2818,.0649,-1.5845;-.3641,-.4474,-.7473;-1.1471,.5154,-1.6896;1.9259,-2.3786,1.1578;2.0258,-3.2708,1.5048;2.2478,-2.4132,.2177;-1.6466,2.6281,2.4678;-.7236,2.5762,2.7331;-1.922,1.6902,2.3886;.5335,-2.114,-3;.1716,-1.3023,-2.5852;.8844,-1.8172,-3.845;3.533,-.1836,1.8431;3.7465,.0526,.9217;-1.0246,-1.0398,1.3182;3.0471,-1.0238,1.7466;.2984,-1.8441,.9305; 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 1460.6458074575 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 3.176e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 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:-.5663,-1.5142,.5993;-.4373,3.1227,-.3446;2.115,.8257,2;3.6621,.3597,-.9312;4.3835,.7918,-1.3983;1.4749,1.984,-.7325;1.4078,1.8527,.2375;2.9117,.9982,-.9389;.8388,1.3286,-1.0951;-1.3481,3.3722,-.1433;-1.4664,3.1196,.8007;1.2808,1.3476,1.9538;.5965,.6832,1.8248;-2.5892,-2.5912,-.9016;-2.3483,-2.2926,-1.7839;-1.8168,-2.3448,-.3544;-2.3112,-.0075,2.1589;-2.9755,-.1073,1.4274;-2.711,-.4202,2.9309;-2.6202,1.4933,-1.5484;-2.9545,1.8779,-2.3646;-2.2129,2.2383,-1.0366;-3.9484,-.3308,.0673;-3.5868,.3559,-.5259;-3.5722,-1.1617,-.2862;2.7827,-2.2669,-1.3624;3.111,-1.3484,-1.334;1.9964,-2.2381,-1.9464;-.2818,.0649,-1.5845;-.3641,-.4474,-.7473;-1.1471,.5154,-1.6896;1.9259,-2.3786,1.1578;2.0258,-3.2708,1.5048;2.2478,-2.4132,.2177;-1.6466,2.6281,2.4678;-.7236,2.5762,2.7331;-1.922,1.6902,2.3886;.5335,-2.114,-3;.1716,-1.3023,-2.5852;.8844,-1.8172,-3.845;3.533,-.1836,1.8431;3.7465,.0526,.9217;-1.0246,-1.0398,1.3182;3.0471,-1.0238,1.7466;.2984,-1.8441,.9305; 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 3211 GEPOL Volume 1727.7385 GEPOL Surface-area 1340.2815 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34250374 1460.64580746 -2604.98831120 -4489.27801901 1884.28970781 -0.10723673 -2281.42285419 1137.08035044 2.00638667 75.000102621718 75.000102621718 150.000205243437 -75.158191930862 -6.711311284541 -81.869503215403 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 -0.9328 0.4407 0.4565 -0.8968 0.4687 -0.9421 0.4505 0.4634 0.4584 -0.9239 0.4580 -0.9150 0.4474 -0.9125 0.4536 0.4625 -0.8994 0.4698 0.4693 -0.8992 0.4700 0.4726 -0.9422 0.4577 0.4466 -0.9464 0.4549 0.4505 -0.9352 0.4678 0.4647 -0.8999 0.4699 0.4710 -0.9167 0.4532 0.4646 -0.9156 0.4632 0.4578 -0.9357 0.4504 0.4720 0.4529 0.4746 1.6591 0.8174 0.8210 1.6826 0.7655 1.6218 0.8238 0.8116 0.8146 1.6172 0.8181 1.6317 0.7973 1.6271 0.7830 0.8086 1.6896 0.8059 0.7644 1.6915 0.7642 0.8020 1.6048 0.8123 0.8270 1.5960 0.8144 0.8258 1.6585 0.8043 0.8097 1.6913 0.7643 0.8037 1.6290 0.7893 0.8080 1.6246 0.8087 0.7752 1.6102 0.8186 0.7964 0.8163 0.8009 1.6591 0.8174 0.8210 1.6826 0.7655 1.6218 0.8238 0.8116 0.8146 1.6172 0.8181 1.6317 0.7973 1.6271 0.7830 0.8086 1.6896 0.8059 0.7644 1.6915 0.7642 0.8020 1.6048 0.8123 0.8270 1.5960 0.8144 0.8258 1.6585 0.8043 0.8097 1.6913 0.7643 0.8037 1.6290 0.7893 0.8080 1.6246 0.8087 0.7752 1.6102 0.8186 0.7964 0.8163 0.8009 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1270 0.1527 0.6663 0.6417 0.7409 0.6530 0.1675 0.7637 0.6416 0.1226 0.1178 0.6702 0.1648 0.6646 0.1503 0.1467 0.6587 0.1760 0.1610 0.7621 0.7744 0.6783 0.1429 0.6189 0.7631 0.1389 0.1236 0.1848 0.7618 0.6225 0.1240 0.1437 0.6880 0.6851 0.6905 0.6758 0.1843 0.1502 0.6439 0.6617 0.1408 0.7623 0.6155 0.1201 0.1532 0.7628 0.6683 0.6648 0.7761 0.7008 0.6964 0 15 0 29 0 42 0 44 1 9 2 11 2 40 3 4 3 7 3 26 3 41 5 6 5 7 5 8 6 11 8 28 9 10 9 21 10 34 11 12 13 14 13 15 13 24 16 17 16 18 16 36 16 42 17 22 19 20 19 21 19 23 19 30 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 31 32 31 33 31 43 31 44 34 35 34 36 37 38 37 39 40 41 40 43 -0.020952884 -1144.219047559592 0.63028 -0.17116 0.45912 -0.63985 -0.13841 -0.77826 -1.15031 0.05630 -1.09401 1.41892 3.60661 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:-.5665,-1.5171,.5989;-.432,3.1206,-.3466;2.1166,.8258,2.0033;3.6617,.3617,-.9323;4.3834,.7944,-1.3986;1.4709,1.9862,-.7297;1.4069,1.8529,.2402;2.9128,1.0011,-.9372;.8366,1.3289,-1.0924;-1.343,3.3715,-.1463;-1.4632,3.1187,.7976;1.2829,1.3485,1.9576;.598,.6844,1.8292;-2.5927,-2.5937,-.9026;-2.3517,-2.295,-1.7851;-1.8201,-2.3473,-.356;-2.3089,-.0073,2.1569;-2.9739,-.1075,1.4261;-2.7079,-.4196,2.9296;-2.6205,1.4931,-1.5461;-2.9561,1.8772,-2.362;-2.2109,2.2381,-1.036;-3.9501,-.3307,.0678;-3.5876,.356,-.525;-3.5746,-1.1618,-.2859;2.7825,-2.267,-1.3622;3.111,-1.3487,-1.3345;1.9976,-2.2383,-1.948;-.2809,.0633,-1.5837;-.3645,-.4496,-.7468;-1.1458,.5137,-1.6896;1.927,-2.3779,1.1583;2.0263,-3.2705,1.5046;2.2413,-2.4134,.2157;-1.6493,2.6302,2.4645;-.7264,2.5802,2.7325;-1.9235,1.6915,2.3866;.5344,-2.1132,-3.0001;.1708,-1.3026,-2.5843;.884,-1.8142,-3.8449;3.535,-.1837,1.8424;3.7476,.0524,.921;-1.0246,-1.0417,1.317;3.0486,-1.0237,1.7464;.2989,-1.8458,.9303; 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 1460.4954746772 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 3.180e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.5665,-1.5171,.5989;-.432,3.1206,-.3466;2.1166,.8258,2.0033;3.6617,.3617,-.9323;4.3834,.7944,-1.3986;1.4709,1.9862,-.7297;1.4069,1.8529,.2402;2.9128,1.0011,-.9372;.8366,1.3289,-1.0924;-1.343,3.3715,-.1463;-1.4632,3.1187,.7976;1.2829,1.3485,1.9576;.598,.6844,1.8292;-2.5927,-2.5937,-.9026;-2.3517,-2.295,-1.7851;-1.8201,-2.3473,-.356;-2.3089,-.0073,2.1569;-2.9739,-.1075,1.4261;-2.7079,-.4196,2.9296;-2.6205,1.4931,-1.5461;-2.9561,1.8772,-2.362;-2.2109,2.2381,-1.036;-3.9501,-.3307,.0678;-3.5876,.356,-.525;-3.5746,-1.1618,-.2859;2.7825,-2.267,-1.3622;3.111,-1.3487,-1.3345;1.9976,-2.2383,-1.948;-.2809,.0633,-1.5837;-.3645,-.4496,-.7468;-1.1458,.5137,-1.6896;1.927,-2.3779,1.1583;2.0263,-3.2705,1.5046;2.2413,-2.4134,.2157;-1.6493,2.6302,2.4645;-.7264,2.5802,2.7325;-1.9235,1.6915,2.3866;.5344,-2.1132,-3.0001;.1708,-1.3026,-2.5843;.884,-1.8142,-3.8449;3.535,-.1837,1.8424;3.7476,.0524,.921;-1.0246,-1.0417,1.317;3.0486,-1.0237,1.7464;.2989,-1.8458,.9303; 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 3214 GEPOL Volume 1727.6333 GEPOL Surface-area 1340.3088 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34242788 1460.49547468 -2604.83790256 -4488.97644451 1884.13854195 -0.10732936 -2281.41786677 1137.07543889 2.00639095 75.000100825254 75.000100825254 150.000201650509 -75.157822349421 -6.711227741850 -81.869050091271 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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1.6588 0.8043 0.8098 1.6914 0.7643 0.8036 1.6292 0.7892 0.8079 1.6245 0.8087 0.7752 1.6101 0.8186 0.7964 0.8163 0.8009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1266 0.1529 0.6663 0.6417 0.7402 0.6532 0.1673 0.7637 0.6423 0.1223 0.1176 0.6703 0.1642 0.6645 0.1503 0.1466 0.6586 0.1762 0.1611 0.7622 0.7744 0.6787 0.1426 0.6189 0.7631 0.1389 0.1237 0.1847 0.7619 0.6223 0.1242 0.1434 0.6879 0.6854 0.6908 0.6757 0.1843 0.1503 0.6438 0.6620 0.1410 0.7623 0.6155 0.1202 0.1532 0.7629 0.6683 0.6646 0.7761 0.7010 0.6963 0 15 0 29 0 42 0 44 1 9 2 11 2 40 3 4 3 7 3 26 3 41 5 6 5 7 5 8 6 11 8 28 9 10 9 21 10 34 11 12 13 14 13 15 13 24 16 17 16 18 16 36 16 42 17 22 19 20 19 21 19 23 19 30 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 31 32 31 33 31 43 31 44 34 35 34 36 37 38 37 39 40 41 40 43 -0.020947843 -1144.218989762958 0.62588 -0.16887 0.45701 -0.64180 -0.14068 -0.78248 -1.14833 0.05694 -1.09139 1.41855 3.60566 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:-.568,-1.5212,.5976;-.4273,3.1175,-.3501;2.1184,.8265,2.0068;3.6623,.3642,-.9321;4.3828,.798,-1.3992;1.468,1.9871,-.7262;1.4055,1.8539,.244;2.9124,1.0018,-.9375;.8335,1.3292,-1.0877;-1.3379,3.3714,-.1504;-1.461,3.1201,.7936;1.2837,1.3478,1.9613;.5988,.6826,1.8366;-2.5971,-2.5953,-.9053;-2.3534,-2.2948,-1.7869;-1.826,-2.3509,-.3556;-2.3063,-.007,2.1545;-2.9728,-.1084,1.4254;-2.7037,-.4191,2.9285;-2.6204,1.492,-1.5441;-2.9563,1.8759,-2.3601;-2.2085,2.2375,-1.0362;-3.9516,-.3301,.0684;-3.5887,.3569,-.5237;-3.5771,-1.1618,-.2847;2.7826,-2.2664,-1.3637;3.1107,-1.3483,-1.3359;1.9959,-2.2385,-1.947;-.2814,.0605,-1.5811;-.3671,-.4536,-.7447;-1.1456,.5121,-1.6887;1.9269,-2.3779,1.157;2.0265,-3.2702,1.5041;2.2441,-2.414,.2155;-1.6509,2.6327,2.4598;-.7283,2.5855,2.7332;-1.924,1.6929,2.3851;.5352,-2.1121,-3.0017;.17,-1.3028,-2.5845;.8858,-1.812,-3.8456;3.5368,-.1838,1.8421;3.7489,.0541,.9213;-1.0227,-1.0408,1.3149;3.0489,-1.0229,1.745;.2984,-1.8481,.9284; 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 1460.3839210710 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 3.181e-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:-.568,-1.5212,.5976;-.4273,3.1175,-.3501;2.1184,.8265,2.0068;3.6623,.3642,-.9321;4.3828,.798,-1.3992;1.468,1.9871,-.7262;1.4055,1.8539,.244;2.9124,1.0018,-.9375;.8335,1.3292,-1.0877;-1.3379,3.3714,-.1504;-1.461,3.1201,.7936;1.2837,1.3478,1.9613;.5988,.6826,1.8366;-2.5971,-2.5953,-.9053;-2.3534,-2.2948,-1.7869;-1.826,-2.3509,-.3556;-2.3063,-.007,2.1545;-2.9728,-.1084,1.4254;-2.7037,-.4191,2.9285;-2.6204,1.492,-1.5441;-2.9563,1.8759,-2.3601;-2.2085,2.2375,-1.0362;-3.9516,-.3301,.0684;-3.5887,.3569,-.5237;-3.5771,-1.1618,-.2847;2.7826,-2.2664,-1.3637;3.1107,-1.3483,-1.3359;1.9959,-2.2385,-1.947;-.2814,.0605,-1.5811;-.3671,-.4536,-.7447;-1.1456,.5121,-1.6887;1.9269,-2.3779,1.157;2.0265,-3.2702,1.5041;2.2441,-2.414,.2155;-1.6509,2.6327,2.4598;-.7283,2.5855,2.7332;-1.924,1.6929,2.3851;.5352,-2.1121,-3.0017;.17,-1.3028,-2.5845;.8858,-1.812,-3.8456;3.5368,-.1838,1.8421;3.7489,.0541,.9213;-1.0227,-1.0408,1.3149;3.0489,-1.0229,1.745;.2984,-1.8481,.9284; 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 3212 GEPOL Volume 1727.5734 GEPOL Surface-area 1340.3295 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34242983 1460.38392107 -2604.72635090 -4488.76626274 1884.03991184 -0.10731472 -2281.41073597 1137.06830615 2.00639726 75.000096627754 75.000096627754 150.000193255508 -75.156913777644 -6.711131831177 -81.868045608821 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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0.447551 -0.912207 0.453674 0.462352 -0.899286 0.469733 0.469414 -0.899397 0.469877 0.472491 -0.942109 0.457781 0.446558 -0.946158 0.454786 0.450577 -0.934972 0.467740 0.464501 -0.899775 0.469917 0.471076 -0.916425 0.453321 0.464665 -0.915777 0.463277 0.457777 -0.935707 0.450314 0.472029 0.452934 0.474550 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 8.9331 0.5595 0.5436 8.8964 0.5312 8.9416 0.5495 0.5368 0.5416 8.9247 0.5421 8.9149 0.5524 8.9122 0.5463 0.5376 8.8993 0.5303 0.5306 8.8994 0.5301 0.5275 8.9421 0.5422 0.5534 8.9462 0.5452 0.5494 8.9350 0.5323 0.5355 8.8998 0.5301 0.5289 8.9164 0.5467 0.5353 8.9158 0.5367 0.5422 8.9357 0.5497 0.5280 0.5471 0.5255 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 -0.9331 0.4405 0.4564 -0.8964 0.4688 -0.9416 0.4505 0.4632 0.4584 -0.9247 0.4579 -0.9149 0.4476 -0.9122 0.4537 0.4624 -0.8993 0.4697 0.4694 -0.8994 0.4699 0.4725 -0.9421 0.4578 0.4466 -0.9462 0.4548 0.4506 -0.9350 0.4677 0.4645 -0.8998 0.4699 0.4711 -0.9164 0.4533 0.4647 -0.9158 0.4633 0.4578 -0.9357 0.4503 0.4720 0.4529 0.4745 1.6586 0.8182 0.8210 1.6828 0.7654 1.6229 0.8239 0.8117 0.8146 1.6164 0.8183 1.6316 0.7969 1.6272 0.7829 0.8087 1.6899 0.8060 0.7644 1.6912 0.7643 0.8021 1.6048 0.8122 0.8270 1.5962 0.8144 0.8257 1.6587 0.8044 0.8099 1.6915 0.7643 0.8036 1.6294 0.7890 0.8079 1.6244 0.8086 0.7752 1.6100 0.8187 0.7964 0.8163 0.8010 1.6586 0.8182 0.8210 1.6828 0.7654 1.6229 0.8239 0.8117 0.8146 1.6164 0.8183 1.6316 0.7969 1.6272 0.7829 0.8087 1.6899 0.8060 0.7644 1.6912 0.7643 0.8021 1.6048 0.8122 0.8270 1.5962 0.8144 0.8257 1.6587 0.8044 0.8099 1.6915 0.7643 0.8036 1.6294 0.7890 0.8078 1.6244 0.8086 0.7752 1.6100 0.8187 0.7964 0.8163 0.8010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1263 0.1535 0.6662 0.6417 0.7393 0.6534 0.1671 0.7637 0.6431 0.1219 0.1176 0.6703 0.1635 0.6645 0.1503 0.1465 0.6585 0.1764 0.1612 0.7623 0.7744 0.6791 0.1424 0.6190 0.7630 0.1389 0.1238 0.1847 0.7620 0.6221 0.1243 0.1432 0.6877 0.6856 0.6912 0.6755 0.1842 0.1503 0.6433 0.6622 0.1412 0.7623 0.6156 0.1201 0.1533 0.7630 0.6682 0.6645 0.7761 0.7011 0.6964 0 15 0 29 0 42 0 44 1 9 2 11 2 40 3 4 3 7 3 26 3 41 5 6 5 7 5 8 6 11 8 28 9 10 9 21 10 34 11 12 13 14 13 15 13 24 16 17 16 18 16 36 16 42 17 22 19 20 19 21 19 23 19 30 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 31 32 31 33 31 43 31 44 34 35 34 36 37 38 37 39 40 41 40 43 -0.020943826 -1144.218991720165 0.62825 -0.16609 0.46216 -0.63674 -0.14256 -0.77930 -1.13068 0.05943 -1.07125 1.40303 3.56621 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:-.568,-1.5212,.5976;-.4273,3.1175,-.3501;2.1184,.8265,2.0068;3.6623,.3642,-.9321;4.3828,.798,-1.3992;1.468,1.9871,-.7262;1.4055,1.8539,.244;2.9124,1.0018,-.9375;.8335,1.3292,-1.0877;-1.3379,3.3714,-.1504;-1.461,3.1201,.7936;1.2837,1.3478,1.9613;.5988,.6826,1.8366;-2.5971,-2.5953,-.9053;-2.3534,-2.2948,-1.7869;-1.826,-2.3509,-.3556;-2.3063,-.007,2.1545;-2.9728,-.1084,1.4254;-2.7037,-.4191,2.9285;-2.6204,1.492,-1.5441;-2.9563,1.8759,-2.3601;-2.2085,2.2375,-1.0362;-3.9516,-.3301,.0684;-3.5887,.3569,-.5237;-3.5771,-1.1618,-.2847;2.7826,-2.2664,-1.3637;3.1107,-1.3483,-1.3359;1.9959,-2.2385,-1.947;-.2814,.0605,-1.5811;-.3671,-.4536,-.7447;-1.1456,.5121,-1.6887;1.9269,-2.3779,1.157;2.0265,-3.2702,1.5041;2.2441,-2.414,.2155;-1.6509,2.6327,2.4598;-.7283,2.5855,2.7332;-1.924,1.6929,2.3851;.5352,-2.1121,-3.0017;.17,-1.3028,-2.5845;.8858,-1.812,-3.8456;3.5368,-.1838,1.8421;3.7489,.0541,.9213;-1.0227,-1.0408,1.3149;3.0489,-1.0229,1.745;.2984,-1.8481,.9284; 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 1460.3839210710 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 3.181e-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:-.568,-1.5212,.5976;-.4273,3.1175,-.3501;2.1184,.8265,2.0068;3.6623,.3642,-.9321;4.3828,.798,-1.3992;1.468,1.9871,-.7262;1.4055,1.8539,.244;2.9124,1.0018,-.9375;.8335,1.3292,-1.0877;-1.3379,3.3714,-.1504;-1.461,3.1201,.7936;1.2837,1.3478,1.9613;.5988,.6826,1.8366;-2.5971,-2.5953,-.9053;-2.3534,-2.2948,-1.7869;-1.826,-2.3509,-.3556;-2.3063,-.007,2.1545;-2.9728,-.1084,1.4254;-2.7037,-.4191,2.9285;-2.6204,1.492,-1.5441;-2.9563,1.8759,-2.3601;-2.2085,2.2375,-1.0362;-3.9516,-.3301,.0684;-3.5887,.3569,-.5237;-3.5771,-1.1618,-.2847;2.7826,-2.2664,-1.3637;3.1107,-1.3483,-1.3359;1.9959,-2.2385,-1.947;-.2814,.0605,-1.5811;-.3671,-.4536,-.7447;-1.1456,.5121,-1.6887;1.9269,-2.3779,1.157;2.0265,-3.2702,1.5041;2.2441,-2.414,.2155;-1.6509,2.6327,2.4598;-.7283,2.5855,2.7332;-1.924,1.6929,2.3851;.5352,-2.1121,-3.0017;.17,-1.3028,-2.5845;.8858,-1.812,-3.8456;3.5368,-.1838,1.8421;3.7489,.0541,.9213;-1.0227,-1.0408,1.3149;3.0489,-1.0229,1.745;.2984,-1.8481,.9284; 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 3212 GEPOL Volume 1727.5734 GEPOL Surface-area 1340.3295 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34255044 1460.38392107 -2604.72647151 -4488.76723206 1884.04076055 -0.10731638 -2281.41219971 1137.06964927 2.00639618 75.000096669477 75.000096669477 150.000193338955 -75.156708094732 -6.711125589825 -81.867833684557 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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