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:3.1978,.8056,.3712;-2.271,3.2511,.467;-.4407,4.2634,-.6994;3.8807,-2.8547,-1.1169;3.1658,-3.4549,-1.3567;3.0988,-.4683,-2.1848;3.0987,.0594,-1.3674;3.6455,-2.008,-1.5634;2.1606,-.6976,-2.3301;-3.17,2.9157,.6581;-3.6687,3.6738,.9835;-.5325,3.5775,-.0298;-.4443,2.7302,-.516;-3.2205,1.0344,-1.5607;-3.4062,1.7123,-.8919;-3.3648,.1842,-1.0982;-1.126,-2.7106,-.6667;-.6278,-2.2172,-1.3458;-.5629,-2.6531,.1279;-3.0135,.4738,2.0519;-3.1262,1.3472,1.6319;-3.2353,-.1684,1.3538;-3.3443,-1.3027,-.1134;-4.0882,-1.9045,-.2134;-2.5325,-1.833,-.3147;3.0959,-1.8274,1.3166;3.4034,-2.2833,.503;3.1219,-.8807,1.0733;-.5292,1.0209,-1.0765;-1.4881,1.0193,-1.3067;-.4846,.6727,-.1542;.5107,-2.3054,1.5625;.3807,-2.7675,2.3965;1.4932,-2.1724,1.4706;-.3586,.2619,1.5399;-.085,-.6787,1.6106;-1.2993,.3172,1.828;.395,-1.1016,-2.4208;.0628,-.2823,-1.9778;.0628,-1.0553,-3.3235;1.4373,2.2831,1.777;.7847,1.5521,1.8389;4.0735,1.1616,.5499;.996,2.923,1.1986;2.5668,1.4037,.8409; 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 1447.7590452021 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 3.000e-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:3.1978,.8056,.3712;-2.271,3.2511,.467;-.4407,4.2634,-.6994;3.8807,-2.8547,-1.1169;3.1658,-3.4549,-1.3567;3.0988,-.4683,-2.1848;3.0987,.0594,-1.3674;3.6455,-2.008,-1.5634;2.1606,-.6976,-2.3301;-3.17,2.9157,.6581;-3.6687,3.6738,.9835;-.5325,3.5775,-.0298;-.4443,2.7302,-.516;-3.2205,1.0344,-1.5607;-3.4062,1.7123,-.8919;-3.3648,.1842,-1.0982;-1.126,-2.7106,-.6667;-.6278,-2.2172,-1.3458;-.5629,-2.6531,.1279;-3.0135,.4738,2.0519;-3.1262,1.3472,1.6319;-3.2353,-.1684,1.3538;-3.3443,-1.3027,-.1134;-4.0882,-1.9045,-.2134;-2.5325,-1.833,-.3147;3.0959,-1.8274,1.3166;3.4034,-2.2833,.503;3.1219,-.8807,1.0733;-.5292,1.0209,-1.0765;-1.4881,1.0193,-1.3067;-.4846,.6727,-.1542;.5107,-2.3054,1.5625;.3807,-2.7675,2.3965;1.4932,-2.1724,1.4706;-.3586,.2619,1.5399;-.085,-.6787,1.6106;-1.2993,.3172,1.828;.395,-1.1016,-2.4208;.0628,-.2823,-1.9778;.0628,-1.0553,-3.3235;1.4373,2.2831,1.777;.7847,1.5521,1.8389;4.0735,1.1616,.5499;.996,2.923,1.1986;2.5668,1.4037,.8409; 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 3195 GEPOL Volume 1721.4870 GEPOL Surface-area 1324.5290 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34359214 1447.75904520 -2592.10263734 -4465.36739348 1873.26475614 -0.09951801 -2281.40601066 1137.06241852 2.00640350 74.999894915481 74.999894915481 149.999789830962 -75.159513341316 -6.713269524450 -81.872782865766 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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3.8522 4.2270 4.4389 4.5196 4.8554 5.5392 5.9986 6.3654 6.4009 6.5233 6.7180 6.9006 7.6478 7.9673 8.4854 8.6291 8.7421 8.9742 9.0145 9.3421 9.4144 9.4408 9.6316 9.8479 9.8560 9.9587 10.0664 10.3723 21.5443 22.2763 22.4257 22.6178 22.7497 22.9241 23.3509 23.4770 23.5681 23.9416 24.3502 24.4077 24.4489 24.6572 24.8896 24.9533 25.2798 25.6425 25.7168 25.8932 25.9899 26.1489 26.3462 26.7301 26.8819 26.9052 27.0266 27.1790 27.4381 27.7806 28.0086 28.1361 28.3490 28.5857 28.7138 28.8708 29.1202 29.4147 29.7293 29.9809 30.3322 30.7089 30.8844 30.9347 31.1226 31.2674 31.5339 31.6228 32.0208 32.3015 32.4882 32.6571 32.7075 32.8566 32.9955 33.2208 33.4210 33.6091 33.9285 34.2413 34.3236 34.5210 34.7638 35.1729 35.3995 36.8699 37.2238 37.4286 37.7172 38.8435 39.0178 39.7770 39.9200 40.2440 40.9485 46.6863 47.1097 47.4842 47.8490 48.0527 48.0898 48.1143 48.1880 48.3284 48.3818 48.4302 48.4545 48.4640 48.5300 48.5319 48.5570 48.5706 48.5898 48.6056 48.6343 48.6673 48.7268 48.7381 48.7856 48.8339 48.8629 48.8926 48.9431 48.9699 49.0267 49.0524 49.1557 49.1829 49.2619 49.3047 49.4349 49.4982 49.6854 50.2386 50.5410 50.8757 51.2148 51.5778 51.7044 52.0555 52.9084 53.3595 53.4714 53.6334 53.7448 53.9940 54.1310 54.3198 54.5454 54.6584 54.8429 55.1062 55.5908 56.1267 56.4876 68.0528 68.3020 68.4962 68.8357 68.9906 69.0344 69.3437 69.4057 69.6405 70.0171 70.3229 70.5577 70.7659 71.5905 72.9697 73.2518 73.6169 74.0633 74.3620 74.5851 74.6631 74.7383 74.9975 75.1283 75.2912 75.6151 75.7678 75.9844 76.4011 76.8162 687.2916 687.8678 689.4344 690.2821 691.2105 692.5176 693.1764 694.0662 694.9843 695.2424 695.6857 696.1387 696.3389 696.6919 697.7627 -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 -0.901174 0.463191 0.467170 -0.916917 0.455348 -0.943308 0.451814 0.454662 0.454385 -0.894275 0.469808 -0.896108 0.466289 -0.934687 0.449733 0.458919 -0.942609 0.452321 0.459147 -0.940353 0.454528 0.454569 -0.903124 0.467631 0.470102 -0.949160 0.450766 0.452863 -0.937390 0.457743 0.464284 -0.904337 0.468066 0.474796 -0.943205 0.468749 0.459464 -0.898067 0.476761 0.467263 -0.930207 0.463664 0.465383 0.447935 0.467566 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 8.9012 0.5368 0.5328 8.9169 0.5447 8.9433 0.5482 0.5453 0.5456 8.8943 0.5302 8.8961 0.5337 8.9347 0.5503 0.5411 8.9426 0.5477 0.5409 8.9404 0.5455 0.5454 8.9031 0.5324 0.5299 8.9492 0.5492 0.5471 8.9374 0.5423 0.5357 8.9043 0.5319 0.5252 8.9432 0.5313 0.5405 8.8981 0.5232 0.5327 8.9302 0.5363 0.5346 0.5521 0.5324 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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38 30 34 31 32 31 33 31 35 34 35 34 36 34 41 37 38 37 39 40 41 40 43 40 44 -0.020446506 -1144.217486587902 -2.29096 -0.30637 -2.59733 1.34051 0.25493 1.59543 -0.66583 -0.02402 -0.68986 3.12529 7.94386 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:3.1991,.8043,.3714;-2.2695,3.2501,.4711;-.4469,4.2642,-.7007;3.8788,-2.8578,-1.1191;3.1616,-3.4548,-1.354;3.0996,-.4696,-2.1817;3.0992,.057,-1.3636;3.6432,-2.0106,-1.5633;2.1603,-.6953,-2.3269;-3.1691,2.9143,.6568;-3.6719,3.6716,.9725;-.5357,3.5795,-.03;-.4463,2.7321,-.5154;-3.2196,1.0352,-1.5589;-3.4034,1.7103,-.8874;-3.3675,.1842,-1.0981;-1.1253,-2.7095,-.6674;-.6312,-2.2115,-1.3454;-.5609,-2.6514,.1263;-3.0103,.4729,2.052;-3.1262,1.3454,1.6311;-3.2361,-.1691,1.3545;-3.3435,-1.3027,-.1119;-4.0861,-1.9058,-.213;-2.5299,-1.8316,-.3113;3.0975,-1.8286,1.3159;3.3992,-2.282,.4997;3.1247,-.8815,1.0741;-.5293,1.0232,-1.0775;-1.4883,1.022,-1.3072;-.486,.6721,-.1561;.5122,-2.3052,1.5613;.3799,-2.7668,2.3952;1.4953,-2.1715,1.4715;-.3579,.2613,1.5361;-.0828,-.6791,1.6112;-1.2981,.3157,1.8253;.3953,-1.1004,-2.4194;.0641,-.2797,-1.978;.063,-1.0542,-3.3219;1.4381,2.2813,1.7764;.7826,1.5536,1.8364;4.074,1.1615,.5516;.9995,2.9225,1.1986;2.5675,1.4009,.8423; 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 1448.0834707580 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.997e-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:3.1991,.8043,.3714;-2.2695,3.2501,.4711;-.4469,4.2642,-.7007;3.8788,-2.8578,-1.1191;3.1616,-3.4548,-1.354;3.0996,-.4696,-2.1817;3.0992,.057,-1.3636;3.6432,-2.0106,-1.5633;2.1603,-.6953,-2.3269;-3.1691,2.9143,.6568;-3.6719,3.6716,.9725;-.5357,3.5795,-.03;-.4463,2.7321,-.5154;-3.2196,1.0352,-1.5589;-3.4034,1.7103,-.8874;-3.3675,.1842,-1.0981;-1.1253,-2.7095,-.6674;-.6312,-2.2115,-1.3454;-.5609,-2.6514,.1263;-3.0103,.4729,2.052;-3.1262,1.3454,1.6311;-3.2361,-.1691,1.3545;-3.3435,-1.3027,-.1119;-4.0861,-1.9058,-.213;-2.5299,-1.8316,-.3113;3.0975,-1.8286,1.3159;3.3992,-2.282,.4997;3.1247,-.8815,1.0741;-.5293,1.0232,-1.0775;-1.4883,1.022,-1.3072;-.486,.6721,-.1561;.5122,-2.3052,1.5613;.3799,-2.7668,2.3952;1.4953,-2.1715,1.4715;-.3579,.2613,1.5361;-.0828,-.6791,1.6112;-1.2981,.3157,1.8253;.3953,-1.1004,-2.4194;.0641,-.2797,-1.978;.063,-1.0542,-3.3219;1.4381,2.2813,1.7764;.7826,1.5536,1.8364;4.074,1.1615,.5516;.9995,2.9225,1.1986;2.5675,1.4009,.8423; 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 3197 GEPOL Volume 1720.9126 GEPOL Surface-area 1324.0658 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34365600 1448.08347076 -2592.42712676 -4465.99538642 1873.56825965 -0.09956741 -2281.42150739 1137.07785139 2.00638989 74.999903913231 74.999903913231 149.999807826462 -75.161503037608 -6.713542134297 -81.875045171904 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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48.8626 48.8933 48.9401 48.9696 49.0283 49.0539 49.1547 49.1767 49.2618 49.3013 49.4283 49.5032 49.6826 50.2386 50.5376 50.8684 51.2046 51.5786 51.6925 52.0522 52.9044 53.3567 53.4674 53.6283 53.7431 53.9944 54.1339 54.3342 54.5572 54.6584 54.8408 55.1122 55.5900 56.1225 56.4777 68.0830 68.3386 68.5189 68.8683 69.0056 69.0435 69.3654 69.4119 69.6489 70.0468 70.3478 70.5696 70.7907 71.6194 72.9934 73.2726 73.6532 74.0368 74.3785 74.5927 74.6692 74.7484 75.0119 75.1521 75.3099 75.6125 75.7817 75.9899 76.3934 76.8117 687.3009 687.8746 689.4383 690.2860 691.2370 692.5359 693.1907 694.0702 694.9938 695.2511 695.6991 696.1538 696.3501 696.7079 697.7809 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 -0.901175 0.463371 0.467102 -0.917017 0.455268 -0.943443 0.451884 0.454712 0.454335 -0.894411 0.469751 -0.896227 0.466222 -0.934802 0.449782 0.458792 -0.942636 0.452369 0.459114 -0.940194 0.454580 0.454604 -0.903144 0.467581 0.470065 -0.948955 0.450647 0.452957 -0.937468 0.457679 0.464243 -0.904391 0.468063 0.474909 -0.943358 0.468738 0.459557 -0.898066 0.476797 0.467248 -0.929856 0.463737 0.465418 0.447944 0.467675 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 8.9012 0.5366 0.5329 8.9170 0.5447 8.9434 0.5481 0.5453 0.5457 8.8944 0.5302 8.8962 0.5338 8.9348 0.5502 0.5412 8.9426 0.5476 0.5409 8.9402 0.5454 0.5454 8.9031 0.5324 0.5299 8.9490 0.5494 0.5470 8.9375 0.5423 0.5358 8.9044 0.5319 0.5251 8.9434 0.5313 0.5404 8.8981 0.5232 0.5328 8.9299 0.5363 0.5346 0.5521 0.5323 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 -0.9012 0.4634 0.4671 -0.9170 0.4553 -0.9434 0.4519 0.4547 0.4543 -0.8944 0.4698 -0.8962 0.4662 -0.9348 0.4498 0.4588 -0.9426 0.4524 0.4591 -0.9402 0.4546 0.4546 -0.9031 0.4676 0.4701 -0.9490 0.4506 0.4530 -0.9375 0.4577 0.4642 -0.9044 0.4681 0.4749 -0.9434 0.4687 0.4596 -0.8981 0.4768 0.4672 -0.9299 0.4637 0.4654 0.4479 0.4677 1.6771 0.8074 0.7675 1.6204 0.7772 1.5976 0.8157 0.8224 0.8178 1.6791 0.7646 1.6766 0.8028 1.6114 0.8146 0.8134 1.6039 0.8188 0.8104 1.6063 0.8158 0.8148 1.6792 0.7659 0.8070 1.5961 0.8248 0.8186 1.6513 0.8204 0.8097 1.6829 0.7655 0.8013 1.6429 0.8056 0.8185 1.6913 0.7946 0.7666 1.6196 0.8070 0.7669 0.8130 0.8095 1.6771 0.8074 0.7675 1.6204 0.7772 1.5976 0.8157 0.8224 0.8178 1.6791 0.7646 1.6766 0.8028 1.6114 0.8146 0.8134 1.6039 0.8188 0.8104 1.6063 0.8158 0.8148 1.6792 0.7659 0.8070 1.5961 0.8248 0.8186 1.6513 0.8204 0.8097 1.6829 0.7655 0.8013 1.6429 0.8056 0.8185 1.6913 0.7946 0.7666 1.6196 0.8070 0.7669 0.8130 0.8095 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.1095 0.1316 0.7665 0.6324 0.6685 0.1357 0.7666 0.7779 0.6572 0.1541 0.7047 0.1641 0.6844 0.1320 0.7627 0.1211 0.6576 0.1402 0.7171 0.6782 0.1732 0.1328 0.6913 0.6902 0.1762 0.1271 0.1189 0.6933 0.6955 0.1745 0.1157 0.7641 0.6272 0.6720 0.6858 0.1899 0.6435 0.6444 0.1604 0.1584 0.7634 0.6090 0.1518 0.6474 0.6410 0.1354 0.6269 0.7656 0.6719 0.7301 0.1749 0 6 0 27 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 5 6 5 7 5 8 8 37 9 10 9 20 11 12 12 28 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 41 37 38 37 39 40 41 40 43 40 44 -0.020459276 -1144.217490796480 -2.31123 -0.30370 -2.61494 1.34988 0.25584 1.60572 -0.65675 -0.02042 -0.67716 3.14241 7.98738 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:3.1991,.8043,.3714;-2.2695,3.2501,.4711;-.4469,4.2642,-.7007;3.8788,-2.8578,-1.1191;3.1616,-3.4548,-1.354;3.0996,-.4696,-2.1817;3.0992,.057,-1.3636;3.6432,-2.0106,-1.5633;2.1603,-.6953,-2.3269;-3.1691,2.9143,.6568;-3.6719,3.6716,.9725;-.5357,3.5795,-.03;-.4463,2.7321,-.5154;-3.2196,1.0352,-1.5589;-3.4034,1.7103,-.8874;-3.3675,.1842,-1.0981;-1.1253,-2.7095,-.6674;-.6312,-2.2115,-1.3454;-.5609,-2.6514,.1263;-3.0103,.4729,2.052;-3.1262,1.3454,1.6311;-3.2361,-.1691,1.3545;-3.3435,-1.3027,-.1119;-4.0861,-1.9058,-.213;-2.5299,-1.8316,-.3113;3.0975,-1.8286,1.3159;3.3992,-2.282,.4997;3.1247,-.8815,1.0741;-.5293,1.0232,-1.0775;-1.4883,1.022,-1.3072;-.486,.6721,-.1561;.5122,-2.3052,1.5613;.3799,-2.7668,2.3952;1.4953,-2.1715,1.4715;-.3579,.2613,1.5361;-.0828,-.6791,1.6112;-1.2981,.3157,1.8253;.3953,-1.1004,-2.4194;.0641,-.2797,-1.978;.063,-1.0542,-3.3219;1.4381,2.2813,1.7764;.7826,1.5536,1.8364;4.074,1.1615,.5516;.9995,2.9225,1.1986;2.5675,1.4009,.8423; 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 1448.0834707580 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.997e-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:3.1991,.8043,.3714;-2.2695,3.2501,.4711;-.4469,4.2642,-.7007;3.8788,-2.8578,-1.1191;3.1616,-3.4548,-1.354;3.0996,-.4696,-2.1817;3.0992,.057,-1.3636;3.6432,-2.0106,-1.5633;2.1603,-.6953,-2.3269;-3.1691,2.9143,.6568;-3.6719,3.6716,.9725;-.5357,3.5795,-.03;-.4463,2.7321,-.5154;-3.2196,1.0352,-1.5589;-3.4034,1.7103,-.8874;-3.3675,.1842,-1.0981;-1.1253,-2.7095,-.6674;-.6312,-2.2115,-1.3454;-.5609,-2.6514,.1263;-3.0103,.4729,2.052;-3.1262,1.3454,1.6311;-3.2361,-.1691,1.3545;-3.3435,-1.3027,-.1119;-4.0861,-1.9058,-.213;-2.5299,-1.8316,-.3113;3.0975,-1.8286,1.3159;3.3992,-2.282,.4997;3.1247,-.8815,1.0741;-.5293,1.0232,-1.0775;-1.4883,1.022,-1.3072;-.486,.6721,-.1561;.5122,-2.3052,1.5613;.3799,-2.7668,2.3952;1.4953,-2.1715,1.4715;-.3579,.2613,1.5361;-.0828,-.6791,1.6112;-1.2981,.3157,1.8253;.3953,-1.1004,-2.4194;.0641,-.2797,-1.978;.063,-1.0542,-3.3219;1.4381,2.2813,1.7764;.7826,1.5536,1.8364;4.074,1.1615,.5516;.9995,2.9225,1.1986;2.5675,1.4009,.8423; 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 3197 GEPOL Volume 1720.9126 GEPOL Surface-area 1324.0658 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34362303 1448.08347076 -2592.42709379 -4465.99390893 1873.56681514 -0.09956805 -2281.41951267 1137.07588964 2.00639160 74.999903908984 74.999903908984 149.999807817967 -75.161444874158 -6.713540442418 -81.874985316576 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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