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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-1.735,-.2651,.6826;.0816,-3.2309,-2.6151;2.6541,.4193,1.0236;.1413,1.3454,-.4211;-.5344,.7417,-.0275;.4104,-.1126,3.8796;.264,-.8824,3.2934;.24,2.0751,.2319;-.3308,.481,3.6627;.0396,-2.426,-2.0885;.5724,-1.757,-2.5873;2.5542,.0926,.11;1.7167,.5103,-.1791;-.1814,-2.0695,2.038;.5247,-2.2827,1.3659;-.584,-2.9072,2.2877;1.6437,-2.4694,.1964;2.0289,-1.563,.1695;1.0928,-2.5251,-.6093;.4519,3.0981,1.6627;1.1931,2.5843,2.035;-.3266,2.7419,2.1241;-1.6374,1.5483,2.8131;-1.8634,.9775,2.056;-2.4703,1.7468,3.2521;-2.7539,.5636,-3.4616;-2.6921,.0857,-4.2949;-1.8656,.9598,-3.3392;2.3546,1.2539,2.6475;3.0494,1.4689,3.2773;1.6857,.7206,3.1475;-2.532,-1.4481,-1.5917;-1.6594,-1.8301,-1.807;-2.6577,-.7337,-2.2516;-.2235,1.5019,-3.0256;-.1206,1.5593,-2.041;.0262,2.3645,-3.3719;1.5375,-.5636,-3.31;2.1819,-.3869,-2.6173;-1.2299,-.97,1.1412;.9422,.2162,-3.2931;-2.1168,-.6865,-.1276; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1296.8900314947 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 2.990e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-1.735,-.2651,.6826;.0816,-3.2309,-2.6151;2.6541,.4193,1.0236;.1413,1.3454,-.4211;-.5344,.7417,-.0275;.4104,-.1126,3.8796;.264,-.8824,3.2934;.24,2.0751,.2319;-.3308,.481,3.6627;.0396,-2.426,-2.0885;.5724,-1.757,-2.5873;2.5542,.0926,.11;1.7167,.5103,-.1791;-.1814,-2.0695,2.038;.5247,-2.2827,1.3659;-.584,-2.9072,2.2877;1.6437,-2.4694,.1964;2.0289,-1.563,.1695;1.0928,-2.5251,-.6093;.4519,3.0981,1.6627;1.1931,2.5843,2.035;-.3266,2.7419,2.1241;-1.6374,1.5483,2.8131;-1.8634,.9775,2.056;-2.4703,1.7468,3.2521;-2.7539,.5636,-3.4616;-2.6921,.0857,-4.2949;-1.8656,.9598,-3.3392;2.3546,1.2539,2.6475;3.0494,1.4689,3.2773;1.6857,.7206,3.1475;-2.532,-1.4481,-1.5917;-1.6594,-1.8301,-1.807;-2.6577,-.7337,-2.2516;-.2235,1.5019,-3.0256;-.1206,1.5593,-2.041;.0262,2.3645,-3.3719;1.5375,-.5636,-3.31;2.1819,-.3869,-2.6173;-1.2299,-.97,1.1412;.9422,.2162,-3.2931;-2.1168,-.6865,-.1276; 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 2979 GEPOL Volume 1598.8504 GEPOL Surface-area 1226.6419 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05452677 1296.89003149 -2364.94455826 -4059.29000275 1694.34544449 -0.09029353 -2129.33948321 1061.28495645 2.00637865 70.000031887462 70.000031887462 140.000063774923 -70.155054230070 -6.268190552631 -76.423244782701 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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23.8194 24.1072 24.3427 24.7648 24.9792 25.1440 25.1803 25.5463 25.5972 25.8977 26.1539 26.2603 26.3953 26.5280 26.8805 27.0783 27.2798 27.4329 27.6906 28.0273 28.3318 28.4041 28.7563 28.9431 29.1954 29.3572 29.7575 30.1145 30.2789 30.4749 30.7372 30.8324 30.9634 31.2030 31.4604 31.9063 31.9740 32.3602 32.6527 32.7600 32.8800 32.9933 33.1165 33.5297 33.6165 33.8231 33.9995 34.1159 34.4801 35.0471 35.4595 35.9981 36.4448 37.6719 37.9242 38.8313 39.2969 39.5875 39.6731 40.6336 41.2160 46.6778 47.5200 47.5275 48.0218 48.0551 48.1082 48.1694 48.2149 48.2550 48.3145 48.3787 48.4212 48.4562 48.4873 48.5275 48.5511 48.5753 48.6202 48.6842 48.7055 48.7395 48.7607 48.8084 48.8792 48.9121 48.9295 48.9885 49.0103 49.0347 49.0876 49.1585 49.1934 49.3336 49.3861 49.4436 50.0021 50.4116 50.6739 50.8391 51.2571 51.4768 52.1420 52.7587 53.0145 53.1635 53.5933 53.6767 53.7456 54.0971 54.2169 54.4896 55.0604 55.3653 55.8710 55.9270 56.1180 67.8529 67.9523 68.6406 68.7509 69.0430 69.2966 69.7217 69.8282 70.0043 70.2763 70.9526 71.3256 71.9476 72.7763 73.2111 74.0608 74.1782 74.5641 74.8230 75.0133 75.2031 75.3319 75.3686 75.5285 76.0574 76.2974 76.3705 76.5452 686.9682 688.3107 689.5931 690.6293 692.2228 692.5364 693.8957 694.5919 695.5946 695.7763 696.0047 696.7184 696.9390 697.4619 -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 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 H H -0.951484 0.468258 0.451626 -0.939379 0.464994 -0.940647 0.459426 0.459415 0.451030 -0.896099 0.470256 -0.947454 0.452880 -0.904536 0.472351 0.467756 -0.953380 0.453816 0.452724 -0.932997 0.450623 0.451998 -0.888934 0.472051 0.472421 -0.913663 0.457608 0.463788 -0.903917 0.465636 0.466415 -0.952519 0.451669 0.450168 -0.897716 0.483361 0.472290 -0.910694 0.458487 0.461878 0.465617 0.464876 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 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 H H 8.9515 0.5317 0.5484 8.9394 0.5350 8.9406 0.5406 0.5406 0.5490 8.8961 0.5297 8.9475 0.5471 8.9045 0.5276 0.5322 8.9534 0.5462 0.5473 8.9330 0.5494 0.5480 8.8889 0.5279 0.5276 8.9137 0.5424 0.5362 8.9039 0.5344 0.5336 8.9525 0.5483 0.5498 8.8977 0.5166 0.5277 8.9107 0.5415 0.5381 0.5344 0.5351 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 1.0000 1.0000 -0.9515 0.4683 0.4516 -0.9394 0.4650 -0.9406 0.4594 0.4594 0.4510 -0.8961 0.4703 -0.9475 0.4529 -0.9045 0.4724 0.4678 -0.9534 0.4538 0.4527 -0.9330 0.4506 0.4520 -0.8889 0.4721 0.4724 -0.9137 0.4576 0.4638 -0.9039 0.4656 0.4664 -0.9525 0.4517 0.4502 -0.8977 0.4834 0.4723 -0.9107 0.4585 0.4619 0.4656 0.4649 1.6263 0.7648 0.8189 1.6489 0.8111 1.6064 0.8119 0.8178 0.8170 1.6921 0.8041 1.5954 0.8190 1.6823 0.8040 0.7660 1.5923 0.8223 0.8192 1.6119 0.8200 0.8148 1.6922 0.7932 0.7626 1.6276 0.7748 0.8081 1.6755 0.7683 0.8090 1.5897 0.8188 0.8256 1.7004 0.7868 0.7623 1.6385 0.7795 0.8095 0.8074 0.8150 1.6263 0.7648 0.8189 1.6489 0.8111 1.6064 0.8119 0.8178 0.8170 1.6921 0.8041 1.5954 0.8190 1.6823 0.8040 0.7660 1.5923 0.8223 0.8192 1.6119 0.8200 0.8148 1.6922 0.7932 0.7626 1.6276 0.7748 0.8081 1.6755 0.7683 0.8090 1.5897 0.8188 0.8256 1.7004 0.7868 0.7623 1.6385 0.7795 0.8095 0.8074 0.8150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1691 0.1092 0.6604 0.6324 0.7641 0.6976 0.1209 0.6357 0.6508 0.1386 0.1612 0.6818 0.7013 0.1782 0.1303 0.1651 0.1155 0.6281 0.1332 0.1268 0.1728 0.6768 0.1635 0.6027 0.7635 0.1439 0.1978 0.6594 0.6846 0.6960 0.7080 0.1232 0.1063 0.6775 0.7606 0.7760 0.6697 0.1529 0.1368 0.7661 0.6271 0.6895 0.6734 0.1795 0.6199 0.7599 0.1434 0.7670 0.6639 0 4 0 23 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 32 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 20 28 21 22 22 23 22 24 25 26 25 27 25 33 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018913441 -1067.936419517438 -0.28163 -0.10861 -0.39025 -0.16800 0.14317 -0.02483 -0.29689 -0.20111 -0.49800 0.63318 1.60941 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-1.7316,-.2657,.6825;.0808,-3.2323,-2.6143;2.6537,.414,1.0265;.1442,1.345,-.421;-.5315,.7409,-.0277;.406,-.1127,3.8824;.2619,-.8823,3.2956;.2408,2.0752,.2316;-.3336,.4811,3.6613;.0392,-2.428,-2.0872;.569,-1.758,-2.5872;2.5582,.0938,.1103;1.7179,.5072,-.1762;-.1783,-2.0707,2.0388;.5295,-2.2821,1.368;-.5812,-2.909,2.2851;1.6481,-2.4694,.1959;2.0323,-1.5626,.1652;1.0951,-2.5264,-.6081;.4538,3.0998,1.6631;1.1924,2.5836,2.0373;-.3268,2.7436,2.1209;-1.6385,1.5512,2.8106;-1.8617,.9776,2.0549;-2.4729,1.7495,3.2467;-2.7579,.5669,-3.4618;-2.6963,.0851,-4.2922;-1.8683,.9602,-3.3415;2.3534,1.2519,2.6499;3.0467,1.4696,3.2802;1.6833,.7219,3.1512;-2.533,-1.4462,-1.5918;-1.6612,-1.8287,-1.8099;-2.6582,-.7307,-2.2506;-.2269,1.5027,-3.0253;-.1209,1.5603,-2.0411;.0229,2.3651,-3.3724;1.5351,-.5646,-3.312;2.1841,-.3898,-2.6228;-1.2268,-.971,1.1407;.9433,.2179,-3.2911;-2.1143,-.6868,-.1274; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1296.5511937814 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 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-1.7316,-.2657,.6825;.0808,-3.2323,-2.6143;2.6537,.414,1.0265;.1442,1.345,-.421;-.5315,.7409,-.0277;.406,-.1127,3.8824;.2619,-.8823,3.2956;.2408,2.0752,.2316;-.3336,.4811,3.6613;.0392,-2.428,-2.0872;.569,-1.758,-2.5872;2.5582,.0938,.1103;1.7179,.5072,-.1762;-.1783,-2.0707,2.0388;.5295,-2.2821,1.368;-.5812,-2.909,2.2851;1.6481,-2.4694,.1959;2.0323,-1.5626,.1652;1.0951,-2.5264,-.6081;.4538,3.0998,1.6631;1.1924,2.5836,2.0373;-.3268,2.7436,2.1209;-1.6385,1.5512,2.8106;-1.8617,.9776,2.0549;-2.4729,1.7495,3.2467;-2.7579,.5669,-3.4618;-2.6963,.0851,-4.2922;-1.8683,.9602,-3.3415;2.3534,1.2519,2.6499;3.0467,1.4696,3.2802;1.6833,.7219,3.1512;-2.533,-1.4462,-1.5918;-1.6612,-1.8287,-1.8099;-2.6582,-.7307,-2.2506;-.2269,1.5027,-3.0253;-.1209,1.5603,-2.0411;.0229,2.3651,-3.3724;1.5351,-.5646,-3.312;2.1841,-.3898,-2.6228;-1.2268,-.971,1.1407;.9433,.2179,-3.2911;-2.1143,-.6868,-.1274; 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 2980 GEPOL Volume 1599.0298 GEPOL Surface-area 1226.9573 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05447159 1296.55119378 -2364.60566537 -4058.59129906 1693.98563369 -0.09052413 -2129.34237267 1061.28790108 2.00637581 70.000023861438 70.000023861438 140.000047722876 -70.155164084595 -6.268034076703 -76.423198161298 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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23.8172 24.1105 24.3453 24.7639 24.9855 25.1503 25.1871 25.5504 25.5977 25.9029 26.1568 26.2685 26.4004 26.5310 26.8850 27.0853 27.2892 27.4316 27.6933 28.0326 28.3368 28.4062 28.7609 28.9431 29.1957 29.3554 29.7568 30.1118 30.2727 30.4713 30.7276 30.8285 30.9514 31.1948 31.4605 31.9056 31.9651 32.3571 32.6516 32.7564 32.8791 32.9929 33.1070 33.5202 33.6159 33.8166 33.9954 34.1154 34.4812 35.0452 35.4481 35.9666 36.4316 37.6692 37.9138 38.8320 39.3100 39.5795 39.6717 40.6394 41.2160 46.6732 47.5185 47.5236 48.0205 48.0522 48.1039 48.1659 48.2127 48.2533 48.3130 48.3755 48.4195 48.4551 48.4829 48.5236 48.5481 48.5743 48.6195 48.6817 48.7051 48.7395 48.7587 48.8078 48.8789 48.9112 48.9295 48.9872 49.0092 49.0330 49.0857 49.1538 49.1925 49.3342 49.3826 49.4473 50.0001 50.4110 50.6700 50.8352 51.2542 51.4736 52.1370 52.7577 53.0115 53.1597 53.5920 53.6788 53.7495 54.0983 54.2216 54.4958 55.0694 55.3696 55.8755 55.9298 56.1199 67.8676 67.9561 68.6538 68.7665 69.0429 69.2975 69.7231 69.8211 69.9987 70.2808 70.9360 71.3149 71.9356 72.7638 73.2141 74.0480 74.1667 74.5182 74.8104 75.0198 75.1807 75.3162 75.3434 75.5005 76.0468 76.2851 76.3550 76.5185 686.9660 688.3031 689.5892 690.6215 692.2282 692.5292 693.8917 694.5889 695.5845 695.7652 695.9944 696.7143 696.9259 697.4561 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 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 H H -0.951416 0.468238 0.451582 -0.939200 0.465073 -0.940570 0.459393 0.459285 0.450928 -0.896028 0.470167 -0.947367 0.452810 -0.904416 0.472257 0.467782 -0.953196 0.453704 0.452639 -0.932988 0.450488 0.451939 -0.888990 0.472026 0.472405 -0.913614 0.457530 0.463762 -0.903820 0.465661 0.466334 -0.952237 0.451599 0.450098 -0.897649 0.483292 0.472273 -0.910559 0.458510 0.461897 0.465445 0.464933 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 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 H H 8.9514 0.5318 0.5484 8.9392 0.5349 8.9406 0.5406 0.5407 0.5491 8.8960 0.5298 8.9474 0.5472 8.9044 0.5277 0.5322 8.9532 0.5463 0.5474 8.9330 0.5495 0.5481 8.8890 0.5280 0.5276 8.9136 0.5425 0.5362 8.9038 0.5343 0.5337 8.9522 0.5484 0.5499 8.8976 0.5167 0.5277 8.9106 0.5415 0.5381 0.5346 0.5351 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 1.0000 1.0000 -0.9514 0.4682 0.4516 -0.9392 0.4651 -0.9406 0.4594 0.4593 0.4509 -0.8960 0.4702 -0.9474 0.4528 -0.9044 0.4723 0.4678 -0.9532 0.4537 0.4526 -0.9330 0.4505 0.4519 -0.8890 0.4720 0.4724 -0.9136 0.4575 0.4638 -0.9038 0.4657 0.4663 -0.9522 0.4516 0.4501 -0.8976 0.4833 0.4723 -0.9106 0.4585 0.4619 0.4654 0.4649 1.6265 0.7649 0.8189 1.6491 0.8109 1.6064 0.8119 0.8179 0.8171 1.6920 0.8042 1.5954 0.8191 1.6824 0.8042 0.7660 1.5925 0.8224 0.8192 1.6118 0.8201 0.8148 1.6921 0.7933 0.7626 1.6277 0.7748 0.8081 1.6756 0.7683 0.8091 1.5900 0.8188 0.8257 1.7004 0.7869 0.7623 1.6385 0.7794 0.8095 0.8075 0.8149 1.6265 0.7649 0.8189 1.6491 0.8109 1.6064 0.8119 0.8179 0.8171 1.6920 0.8042 1.5954 0.8191 1.6824 0.8042 0.7660 1.5925 0.8224 0.8192 1.6118 0.8201 0.8148 1.6921 0.7933 0.7626 1.6277 0.7748 0.8081 1.6756 0.7683 0.8091 1.5900 0.8188 0.8257 1.7004 0.7869 0.7623 1.6385 0.7794 0.8095 0.8075 0.8149 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1691 0.1093 0.6605 0.6323 0.7642 0.6980 0.1206 0.6357 0.6512 0.1386 0.1611 0.6821 0.7015 0.1780 0.1301 0.1648 0.1155 0.6286 0.1329 0.1266 0.1724 0.6769 0.1634 0.6032 0.7635 0.1438 0.1975 0.6596 0.6850 0.6962 0.7080 0.1232 0.1063 0.6774 0.7606 0.7761 0.6699 0.1528 0.1368 0.7661 0.6275 0.6898 0.6736 0.1795 0.6202 0.7599 0.1432 0.7672 0.6643 0 4 0 23 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 32 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 20 28 21 22 22 23 22 24 25 26 25 27 25 33 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018905066 -1067.936465990242 -0.28591 -0.10995 -0.39586 -0.17930 0.14067 -0.03863 -0.30489 -0.20161 -0.50650 0.64400 1.63693 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-1.7217,-.2677,.6826;.0771,-3.2367,-2.6107;2.6599,.4105,1.0302;.153,1.3423,-.4216;-.5217,.7382,-.0264;.3934,-.1123,3.8901;.2528,-.882,3.303;.2485,2.0737,.2289;-.3439,.4814,3.6624;.0367,-2.4314,-2.0856;.566,-1.764,-2.5877;2.5656,.09,.1146;1.7295,.5094,-.174;-.1681,-2.0747,2.0407;.539,-2.2845,1.3696;-.5731,-2.9134,2.2814;1.6595,-2.4738,.1942;2.0416,-1.5661,.1645;1.1051,-2.5271,-.6086;.4559,3.1039,1.6631;1.1919,2.5854,2.0389;-.3257,2.7479,2.1191;-1.6415,1.5576,2.8026;-1.859,.9817,2.047;-2.4793,1.7564,3.2314;-2.7695,.5741,-3.4612;-2.7059,.0879,-4.2879;-1.8787,.965,-3.3431;2.3477,1.2495,2.6578;3.0374,1.4692,3.2911;1.6777,.7187,3.1569;-2.5362,-1.4408,-1.5914;-1.6663,-1.8246,-1.8143;-2.6608,-.7248,-2.2499;-.2353,1.504,-3.0252;-.1256,1.5611,-2.0416;.0144,2.3667,-3.3723;1.5315,-.5667,-3.3186;2.184,-.3911,-2.6322;-1.2174,-.9742,1.1395;.94,.2161,-3.2932;-2.1067,-.6873,-.1269; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1295.6297242160 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 3.009e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-1.7217,-.2677,.6826;.0771,-3.2367,-2.6107;2.6599,.4105,1.0302;.153,1.3423,-.4216;-.5217,.7382,-.0264;.3934,-.1123,3.8901;.2528,-.882,3.303;.2485,2.0737,.2289;-.3439,.4814,3.6624;.0367,-2.4314,-2.0856;.566,-1.764,-2.5877;2.5656,.09,.1146;1.7295,.5094,-.174;-.1681,-2.0747,2.0407;.539,-2.2845,1.3696;-.5731,-2.9134,2.2814;1.6595,-2.4738,.1942;2.0416,-1.5661,.1645;1.1051,-2.5271,-.6086;.4559,3.1039,1.6631;1.1919,2.5854,2.0389;-.3257,2.7479,2.1191;-1.6415,1.5576,2.8026;-1.859,.9817,2.047;-2.4793,1.7564,3.2314;-2.7695,.5741,-3.4612;-2.7059,.0879,-4.2879;-1.8787,.965,-3.3431;2.3477,1.2495,2.6578;3.0374,1.4692,3.2911;1.6777,.7187,3.1569;-2.5362,-1.4408,-1.5914;-1.6663,-1.8246,-1.8143;-2.6608,-.7248,-2.2499;-.2353,1.504,-3.0252;-.1256,1.5611,-2.0416;.0144,2.3667,-3.3723;1.5315,-.5667,-3.3186;2.184,-.3911,-2.6322;-1.2174,-.9742,1.1395;.94,.2161,-3.2932;-2.1067,-.6873,-.1269; 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 2982 GEPOL Volume 1599.9947 GEPOL Surface-area 1228.1174 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05424116 1295.62972422 -2363.68396537 -4056.72627727 1693.04231189 -0.09074291 -2129.34669714 1061.29245598 2.00637127 70.000022544378 70.000022544378 140.000045088757 -70.155354619411 -6.267612534467 -76.422967153878 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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40 41 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 H H 8.9510 0.5318 0.5485 8.9389 0.5348 8.9404 0.5407 0.5410 0.5493 8.8958 0.5301 8.9469 0.5471 8.9042 0.5281 0.5322 8.9529 0.5462 0.5478 8.9331 0.5497 0.5482 8.8891 0.5280 0.5277 8.9134 0.5426 0.5364 8.9036 0.5344 0.5340 8.9516 0.5485 0.5500 8.8975 0.5170 0.5278 8.9102 0.5414 0.5381 0.5350 0.5350 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 1.0000 1.0000 -0.9510 0.4682 0.4515 -0.9389 0.4652 -0.9404 0.4593 0.4590 0.4507 -0.8958 0.4699 -0.9469 0.4529 -0.9042 0.4719 0.4678 -0.9529 0.4538 0.4522 -0.9331 0.4503 0.4518 -0.8891 0.4720 0.4723 -0.9134 0.4574 0.4636 -0.9036 0.4656 0.4660 -0.9516 0.4515 0.4500 -0.8975 0.4830 0.4722 -0.9102 0.4586 0.4619 0.4650 0.4650 1.6271 0.7649 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0.1640 0.1153 0.6300 0.1321 0.1262 0.1714 0.6771 0.1633 0.6043 0.7635 0.1435 0.1969 0.6597 0.6862 0.6967 0.7082 0.1229 0.1065 0.6773 0.7607 0.7762 0.6702 0.1528 0.1367 0.7662 0.6288 0.6903 0.6738 0.1794 0.6209 0.7600 0.1424 0.7675 0.6655 0 4 0 23 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 32 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 20 28 21 22 22 23 22 24 25 26 25 27 25 33 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018876478 -1067.936501359933 -0.28444 -0.11340 -0.39784 -0.17841 0.13540 -0.04301 -0.32390 -0.20392 -0.52782 0.66236 1.68360 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-1.7128,-.2686,.6817;.0747,-3.2393,-2.6091;2.6636,.4052,1.0346;.1617,1.3404,-.4224;-.5135,.7365,-.0275;.382,-.1125,3.8957;.245,-.8812,3.3067;.2547,2.073,.2268;-.3542,.4816,3.6653;.035,-2.4336,-2.0844;.5625,-1.7666,-2.5881;2.5746,.0896,.1167;1.7356,.5039,-.1711;-.1601,-2.0779,2.0407;.548,-2.2869,1.3712;-.5649,-2.9173,2.2794;1.6698,-2.4759,.1929;2.0513,-1.568,.1625;1.1132,-2.5289,-.6083;.4586,3.1069,1.6629;1.1922,2.5867,2.041;-.3251,2.7515,2.1158;-1.6435,1.5626,2.7942;-1.8585,.9843,2.0396;-2.4829,1.7621,3.2198;-2.7783,.5786,-3.4589;-2.7139,.0934,-4.2865;-1.8879,.9706,-3.3405;2.3428,1.2466,2.665;3.0309,1.4682,3.2994;1.6704,.7208,3.1653;-2.5387,-1.4378,-1.5904;-1.6694,-1.8219,-1.8147;-2.6642,-.7218,-2.2487;-.241,1.5045,-3.0255;-.1269,1.5611,-2.0426;.0079,2.3672,-3.3729;1.5287,-.568,-3.3241;2.18,-.391,-2.6371;-1.2098,-.976,1.1384;.9355,.213,-3.2989;-2.1011,-.6871,-.1267; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1294.9486520586 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 3.020e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-1.7128,-.2686,.6817;.0747,-3.2393,-2.6091;2.6636,.4052,1.0346;.1617,1.3404,-.4224;-.5135,.7365,-.0275;.382,-.1125,3.8957;.245,-.8812,3.3067;.2547,2.073,.2268;-.3542,.4816,3.6653;.035,-2.4336,-2.0844;.5625,-1.7666,-2.5881;2.5746,.0896,.1167;1.7356,.5039,-.1711;-.1601,-2.0779,2.0407;.548,-2.2869,1.3712;-.5649,-2.9173,2.2794;1.6698,-2.4759,.1929;2.0513,-1.568,.1625;1.1132,-2.5289,-.6083;.4586,3.1069,1.6629;1.1922,2.5867,2.041;-.3251,2.7515,2.1158;-1.6435,1.5626,2.7942;-1.8585,.9843,2.0396;-2.4829,1.7621,3.2198;-2.7783,.5786,-3.4589;-2.7139,.0934,-4.2865;-1.8879,.9706,-3.3405;2.3428,1.2466,2.665;3.0309,1.4682,3.2994;1.6704,.7208,3.1653;-2.5387,-1.4378,-1.5904;-1.6694,-1.8219,-1.8147;-2.6642,-.7218,-2.2487;-.241,1.5045,-3.0255;-.1269,1.5611,-2.0426;.0079,2.3672,-3.3729;1.5287,-.568,-3.3241;2.18,-.391,-2.6371;-1.2098,-.976,1.1384;.9355,.213,-3.2989;-2.1011,-.6871,-.1267; 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 2981 GEPOL Volume 1600.9587 GEPOL Surface-area 1229.2408 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05407398 1294.94865206 -2363.00272604 -4055.35016933 1692.34744329 -0.09096601 -2129.34189298 1061.28781900 2.00637551 70.000021541129 70.000021541129 140.000043082258 -70.154634455259 -6.267251982333 -76.421886437592 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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41 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 H H 8.9506 0.5319 0.5487 8.9386 0.5347 8.9402 0.5407 0.5412 0.5494 8.8956 0.5303 8.9465 0.5470 8.9040 0.5283 0.5322 8.9524 0.5463 0.5481 8.9332 0.5499 0.5483 8.8892 0.5281 0.5278 8.9132 0.5426 0.5365 8.9034 0.5344 0.5343 8.9514 0.5487 0.5500 8.8974 0.5173 0.5280 8.9100 0.5414 0.5381 0.5353 0.5350 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 1.0000 1.0000 -0.9506 0.4681 0.4513 -0.9386 0.4653 -0.9402 0.4593 0.4588 0.4506 -0.8956 0.4697 -0.9465 0.4530 -0.9040 0.4717 0.4678 -0.9524 0.4537 0.4519 -0.9332 0.4501 0.4517 -0.8892 0.4719 0.4722 -0.9132 0.4574 0.4635 -0.9034 0.4656 0.4657 -0.9514 0.4513 0.4500 -0.8974 0.4827 0.4720 -0.9100 0.4586 0.4619 0.4647 0.4650 1.6276 0.7649 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0.1151 0.6311 0.1314 0.1259 0.1706 0.6771 0.1632 0.6053 0.7636 0.1432 0.1962 0.6599 0.6871 0.6970 0.7082 0.1228 0.1066 0.6770 0.7608 0.7762 0.6705 0.1528 0.1365 0.7663 0.6298 0.6907 0.6739 0.1795 0.6216 0.7602 0.1417 0.7676 0.6664 0 4 0 23 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 32 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 20 28 21 22 22 23 22 24 25 26 25 27 25 33 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018856047 -1067.936519180407 -0.30294 -0.11673 -0.41967 -0.18061 0.13066 -0.04995 -0.32916 -0.20641 -0.53557 0.68224 1.73413 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-1.7128,-.2686,.6817;.0747,-3.2393,-2.6091;2.6636,.4052,1.0346;.1617,1.3404,-.4224;-.5135,.7365,-.0275;.382,-.1125,3.8957;.245,-.8812,3.3067;.2547,2.073,.2268;-.3542,.4816,3.6653;.035,-2.4336,-2.0844;.5625,-1.7666,-2.5881;2.5746,.0896,.1167;1.7356,.5039,-.1711;-.1601,-2.0779,2.0407;.548,-2.2869,1.3712;-.5649,-2.9173,2.2794;1.6698,-2.4759,.1929;2.0513,-1.568,.1625;1.1132,-2.5289,-.6083;.4586,3.1069,1.6629;1.1922,2.5867,2.041;-.3251,2.7515,2.1158;-1.6435,1.5626,2.7942;-1.8585,.9843,2.0396;-2.4829,1.7621,3.2198;-2.7783,.5786,-3.4589;-2.7139,.0934,-4.2865;-1.8879,.9706,-3.3405;2.3428,1.2466,2.665;3.0309,1.4682,3.2994;1.6704,.7208,3.1653;-2.5387,-1.4378,-1.5904;-1.6694,-1.8219,-1.8147;-2.6642,-.7218,-2.2487;-.241,1.5045,-3.0255;-.1269,1.5611,-2.0426;.0079,2.3672,-3.3729;1.5287,-.568,-3.3241;2.18,-.391,-2.6371;-1.2098,-.976,1.1384;.9355,.213,-3.2989;-2.1011,-.6871,-.1267; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1294.9486520586 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 3.020e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-1.7128,-.2686,.6817;.0747,-3.2393,-2.6091;2.6636,.4052,1.0346;.1617,1.3404,-.4224;-.5135,.7365,-.0275;.382,-.1125,3.8957;.245,-.8812,3.3067;.2547,2.073,.2268;-.3542,.4816,3.6653;.035,-2.4336,-2.0844;.5625,-1.7666,-2.5881;2.5746,.0896,.1167;1.7356,.5039,-.1711;-.1601,-2.0779,2.0407;.548,-2.2869,1.3712;-.5649,-2.9173,2.2794;1.6698,-2.4759,.1929;2.0513,-1.568,.1625;1.1132,-2.5289,-.6083;.4586,3.1069,1.6629;1.1922,2.5867,2.041;-.3251,2.7515,2.1158;-1.6435,1.5626,2.7942;-1.8585,.9843,2.0396;-2.4829,1.7621,3.2198;-2.7783,.5786,-3.4589;-2.7139,.0934,-4.2865;-1.8879,.9706,-3.3405;2.3428,1.2466,2.665;3.0309,1.4682,3.2994;1.6704,.7208,3.1653;-2.5387,-1.4378,-1.5904;-1.6694,-1.8219,-1.8147;-2.6642,-.7218,-2.2487;-.241,1.5045,-3.0255;-.1269,1.5611,-2.0426;.0079,2.3672,-3.3729;1.5287,-.568,-3.3241;2.18,-.391,-2.6371;-1.2098,-.976,1.1384;.9355,.213,-3.2989;-2.1011,-.6871,-.1267; 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 2981 GEPOL Volume 1600.9587 GEPOL Surface-area 1229.2408 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05411097 1294.94865206 -2363.00276303 -4055.35146333 1692.34870030 -0.09093107 -2129.34373570 1061.28962472 2.00637384 70.000021527150 70.000021527150 140.000043054299 -70.154685821708 -6.267243620876 -76.421929442584 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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