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:.6737,.0176,-4.0128;-.5242,1.9901,-1.8954;-2.3816,.0803,-.1584;.4571,-2.637,-1.2054;-.2124,-2.4549,-1.8993;1.8537,2.2939,1.6917;1.3141,1.9662,2.4387;1.044,-1.8477,-1.2348;2.477,1.5659,1.5214;-1.0006,1.9264,-2.751;-1.2447,2.8274,-2.9861;-1.9019,.1517,.6918;-1.4875,-.727,.8538;1.4734,-1.3088,2.8312;.7749,-1.6725,2.2525;1.076,-.5016,3.2083;-2.8359,.0539,-1.9124;-3.7393,.2434,-2.1864;-2.2922,.794,-2.2585;-.5788,-2.1558,1.1552;-1.1047,-2.91,1.4419;-.2175,-2.3962,.2558;-2.2782,1.3025,3.1079;-2.2584,.9042,2.2115;-2.6979,.639,3.6626;-1.2589,-1.902,-3.2464;-1.89,-1.3188,-2.7905;-.5938,-1.2874,-3.6122;.3444,1.1145,3.6897;-.6254,1.1948,3.5177;.4743,1.4006,4.5986;3.2507,-.1607,1.1768;2.6387,-.64,1.7892;4.1417,-.4153,1.4349;.1939,1.5838,-.3451;.764,1.9516,.37;-.5227,1.0874,.107;1.9381,-.3508,-1.2545;2.5527,-.3796,-.4967;.1299,.7581,-3.6917;1.2736,.3172,-.9805;1.2932,-.1459,-3.2899; 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 1297.4261072260 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 2.983e-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 0.015 sec Total time needed 0.029 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:.6737,.0176,-4.0128;-.5242,1.9901,-1.8954;-2.3816,.0803,-.1584;.4571,-2.637,-1.2054;-.2124,-2.4549,-1.8993;1.8537,2.2939,1.6917;1.3141,1.9662,2.4387;1.044,-1.8477,-1.2348;2.477,1.5659,1.5214;-1.0006,1.9264,-2.751;-1.2447,2.8274,-2.9861;-1.9019,.1517,.6918;-1.4875,-.727,.8538;1.4734,-1.3088,2.8312;.7749,-1.6725,2.2525;1.076,-.5016,3.2083;-2.8359,.0539,-1.9124;-3.7393,.2434,-2.1864;-2.2922,.794,-2.2585;-.5788,-2.1558,1.1552;-1.1047,-2.91,1.4419;-.2175,-2.3962,.2558;-2.2782,1.3025,3.1079;-2.2584,.9042,2.2115;-2.6979,.639,3.6626;-1.2589,-1.902,-3.2464;-1.89,-1.3188,-2.7905;-.5938,-1.2874,-3.6122;.3444,1.1145,3.6897;-.6254,1.1948,3.5177;.4743,1.4006,4.5986;3.2507,-.1607,1.1768;2.6387,-.64,1.7892;4.1417,-.4153,1.4349;.1939,1.5838,-.3451;.764,1.9516,.37;-.5227,1.0874,.107;1.9381,-.3508,-1.2545;2.5527,-.3796,-.4967;.1299,.7581,-3.6917;1.2736,.3172,-.9805;1.2932,-.1459,-3.2899; 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 2986 GEPOL Volume 1602.1460 GEPOL Surface-area 1223.0413 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05549890 1297.42610723 -2365.48160613 -4060.33268519 1694.85107906 -0.09538036 -2129.32159193 1061.26609302 2.00639746 70.000171144464 70.000171144464 140.000342288928 -70.151920178614 -6.267242560514 -76.419162739128 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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23.8642 24.0703 24.4491 24.6961 25.0430 25.1207 25.3410 25.4907 25.7574 26.0513 26.0947 26.3055 26.6417 26.7896 26.8939 27.0152 27.3422 27.5562 27.6604 27.9776 28.2582 28.4368 28.7825 28.9178 29.1587 29.4230 29.7591 30.0722 30.1990 30.5746 30.6362 30.7643 30.8480 31.2575 31.4560 31.9355 32.0449 32.0748 32.4254 32.5867 32.6152 33.0770 33.2022 33.3584 33.5967 33.7911 33.8750 34.0304 34.4461 35.2567 35.7229 36.6419 37.3798 37.6960 38.3015 38.5020 39.2016 39.3849 40.1833 40.6076 40.9705 46.3805 46.9551 47.7008 48.0150 48.0696 48.1385 48.2068 48.2798 48.3352 48.3477 48.3998 48.4150 48.4489 48.5401 48.5498 48.5751 48.5885 48.6177 48.6372 48.6929 48.7493 48.7983 48.8036 48.8754 48.8843 48.9528 48.9733 49.0305 49.1054 49.1380 49.1583 49.2778 49.3676 49.3794 49.6297 50.3045 50.4223 50.7821 51.0532 51.2448 51.9582 52.3477 52.5783 52.8887 53.0262 53.6713 53.8346 53.9078 54.0849 54.6871 54.7471 55.0359 55.2569 55.4198 56.3008 56.6141 67.4935 68.3058 68.7307 68.8955 69.1640 69.3931 69.5919 69.7650 69.9626 70.1817 70.9448 71.2761 71.5140 72.4807 72.9958 73.5664 73.8616 74.0541 74.5195 74.7537 74.9608 75.0933 75.5318 75.6178 75.7409 75.9051 76.0773 76.5304 686.7732 688.1282 689.4063 691.1215 692.5272 692.9191 693.4172 694.6043 695.0608 695.3761 696.1990 696.3045 696.9069 697.0856 -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 -0.920286 0.477461 0.467522 -0.957088 0.447625 -0.938854 0.455733 0.453928 0.447557 -0.891695 0.473979 -0.934512 0.470129 -0.947094 0.456289 0.454630 -0.889838 0.472026 0.470250 -0.902365 0.468854 0.474447 -0.911122 0.470528 0.461169 -0.940472 0.448792 0.443368 -0.898387 0.469411 0.468476 -0.905133 0.465167 0.465493 -0.944417 0.462187 0.460811 -0.943414 0.458654 0.455069 0.453663 0.451458 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 8.9203 0.5225 0.5325 8.9571 0.5524 8.9389 0.5443 0.5461 0.5524 8.8917 0.5260 8.9345 0.5299 8.9471 0.5437 0.5454 8.8898 0.5280 0.5297 8.9024 0.5311 0.5256 8.9111 0.5295 0.5388 8.9405 0.5512 0.5566 8.8984 0.5306 0.5315 8.9051 0.5348 0.5345 8.9444 0.5378 0.5392 8.9434 0.5413 0.5449 0.5463 0.5485 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 -0.9203 0.4775 0.4675 -0.9571 0.4476 -0.9389 0.4557 0.4539 0.4476 -0.8917 0.4740 -0.9345 0.4701 -0.9471 0.4563 0.4546 -0.8898 0.4720 0.4703 -0.9024 0.4689 0.4744 -0.9111 0.4705 0.4612 -0.9405 0.4488 0.4434 -0.8984 0.4694 0.4685 -0.9051 0.4652 0.4655 -0.9444 0.4622 0.4608 -0.9434 0.4587 0.4551 0.4537 0.4515 1.6171 0.7898 0.8041 1.5863 0.8290 1.6062 0.8160 0.8205 0.8204 1.6974 0.7613 1.6565 0.8027 1.5969 0.8152 0.8151 1.6983 0.7627 0.7993 1.6893 0.7648 0.8012 1.6387 0.8005 0.7718 1.5963 0.8202 0.8297 1.6861 0.8062 0.7649 1.6718 0.8105 0.7687 1.6356 0.8175 0.8117 1.6186 0.8124 0.8133 0.8194 0.8037 1.6171 0.7898 0.8041 1.5863 0.8290 1.6062 0.8160 0.8205 0.8204 1.6974 0.7613 1.6565 0.8027 1.5969 0.8152 0.8151 1.6983 0.7627 0.7993 1.6893 0.7648 0.8012 1.6387 0.8005 0.7718 1.5963 0.8202 0.8297 1.6861 0.8062 0.7649 1.6718 0.8105 0.7687 1.6356 0.8175 0.8117 1.6186 0.8124 0.8133 0.8194 0.8037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1376 0.7003 0.7415 0.6525 0.1327 0.6682 0.1321 0.6741 0.6632 0.1973 0.1557 0.6843 0.7071 0.1702 0.1303 0.1560 0.1122 0.7592 0.1393 0.1123 0.6436 0.1359 0.1537 0.1544 0.6852 0.6916 0.1759 0.1304 0.1222 0.7611 0.6550 0.1162 0.7627 0.6001 0.6640 0.7725 0.1728 0.7043 0.6918 0.6315 0.7635 0.6301 0.7662 0.1265 0.6439 0.6539 0.1482 0.6838 0.6663 0 27 0 39 0 41 1 9 1 34 2 11 2 16 3 4 3 7 3 21 4 25 5 6 5 8 5 35 6 28 7 37 8 31 9 10 9 18 9 39 11 12 11 23 11 36 12 19 13 14 13 15 13 32 14 19 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 29 25 26 25 27 28 29 28 30 31 32 31 33 31 38 34 35 34 36 34 40 37 38 37 40 -0.018929894 -1067.935920505921 -2.08066 -0.55278 -2.63344 0.96954 0.36924 1.33878 2.45544 0.28217 2.73760 4.02763 10.23742 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:.6696,.019,-4.014;-.5236,1.9879,-1.8941;-2.381,.0831,-.1569;.4573,-2.6361,-1.2072;-.2114,-2.4527,-1.9014;1.856,2.2926,1.6892;1.3169,1.9689,2.4383;1.0454,-1.8476,-1.2361;2.478,1.5628,1.5246;-1.0021,1.9247,-2.748;-1.2445,2.8257,-2.9842;-1.8988,.1519,.6915;-1.487,-.7281,.8511;1.4712,-1.3076,2.8319;.7724,-1.6694,2.2522;1.0743,-.5002,3.2096;-2.8356,.0521,-1.9095;-3.7392,.2413,-2.1819;-2.2929,.7915,-2.2578;-.5786,-2.1552,1.1533;-1.1042,-2.9092,1.4395;-.214,-2.3965,.2552;-2.2775,1.3027,3.1079;-2.2583,.9035,2.2118;-2.7016,.6399,3.6617;-1.2589,-1.9037,-3.2471;-1.8922,-1.3179,-2.7971;-.5947,-1.2882,-3.6127;.3448,1.1168,3.6903;-.6252,1.1944,3.5178;.4747,1.4032,4.5996;3.2496,-.1612,1.1779;2.6362,-.641,1.7889;4.1399,-.4138,1.4402;.1956,1.5836,-.3458;.7663,1.9493,.3698;-.5211,1.0861,.1047;1.9398,-.3509,-1.2545;2.5528,-.3804,-.4948;.129,.7604,-3.6896;1.2738,.3156,-.9799;1.2913,-.1445,-3.2935; 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 1297.6167140149 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 2.981e-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:.6696,.019,-4.014;-.5236,1.9879,-1.8941;-2.381,.0831,-.1569;.4573,-2.6361,-1.2072;-.2114,-2.4527,-1.9014;1.856,2.2926,1.6892;1.3169,1.9689,2.4383;1.0454,-1.8476,-1.2361;2.478,1.5628,1.5246;-1.0021,1.9247,-2.748;-1.2445,2.8257,-2.9842;-1.8988,.1519,.6915;-1.487,-.7281,.8511;1.4712,-1.3076,2.8319;.7724,-1.6694,2.2522;1.0743,-.5002,3.2096;-2.8356,.0521,-1.9095;-3.7392,.2413,-2.1819;-2.2929,.7915,-2.2578;-.5786,-2.1552,1.1533;-1.1042,-2.9092,1.4395;-.214,-2.3965,.2552;-2.2775,1.3027,3.1079;-2.2583,.9035,2.2118;-2.7016,.6399,3.6617;-1.2589,-1.9037,-3.2471;-1.8922,-1.3179,-2.7971;-.5947,-1.2882,-3.6127;.3448,1.1168,3.6903;-.6252,1.1944,3.5178;.4747,1.4032,4.5996;3.2496,-.1612,1.1779;2.6362,-.641,1.7889;4.1399,-.4138,1.4402;.1956,1.5836,-.3458;.7663,1.9493,.3698;-.5211,1.0861,.1047;1.9398,-.3509,-1.2545;2.5528,-.3804,-.4948;.129,.7604,-3.6896;1.2738,.3156,-.9799;1.2913,-.1445,-3.2935; 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 2985 GEPOL Volume 1601.8857 GEPOL Surface-area 1222.7159 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05553262 1297.61671401 -2365.67224663 -4060.72008184 1695.04783521 -0.09535183 -2129.32734937 1061.27181675 2.00639206 70.000172949967 70.000172949967 140.000345899934 -70.152627037849 -6.267387946775 -76.420014984624 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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23.8587 24.0700 24.4472 24.6911 25.0422 25.1227 25.3438 25.4912 25.7574 26.0485 26.1011 26.3062 26.6425 26.7890 26.8901 27.0179 27.3473 27.5579 27.6651 27.9812 28.2598 28.4382 28.7951 28.9228 29.1706 29.4286 29.7595 30.0790 30.1995 30.5709 30.6443 30.7765 30.8549 31.2558 31.4640 31.9340 32.0501 32.0739 32.4276 32.5877 32.6168 33.0766 33.2089 33.3641 33.6065 33.7943 33.8797 34.0420 34.4566 35.2488 35.7252 36.6419 37.3932 37.6979 38.2945 38.4978 39.2126 39.3869 40.1841 40.6019 40.9869 46.3829 46.9575 47.7032 48.0135 48.0650 48.1343 48.2046 48.2788 48.3339 48.3465 48.3975 48.4104 48.4455 48.5381 48.5502 48.5765 48.5887 48.6145 48.6337 48.6963 48.7492 48.7968 48.8054 48.8766 48.8854 48.9556 48.9719 49.0332 49.1078 49.1401 49.1561 49.2762 49.3629 49.3746 49.6309 50.2970 50.4199 50.7802 51.0573 51.2468 51.9562 52.3460 52.5693 52.8931 53.0242 53.6704 53.8332 53.8986 54.0854 54.6926 54.7363 55.0298 55.2620 55.4179 56.2965 56.6170 67.5066 68.3030 68.7506 68.8924 69.1781 69.4066 69.5852 69.7768 69.9703 70.1992 70.9485 71.3087 71.5409 72.5095 73.0154 73.5732 73.8833 74.0384 74.5082 74.7362 74.9679 75.0882 75.5395 75.6446 75.7443 75.9234 76.0920 76.5311 686.7793 688.1323 689.4127 691.1242 692.5344 692.9288 693.4317 694.6050 695.0635 695.3785 696.2092 696.3149 696.9232 697.0994 -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 -0.920178 0.477502 0.467489 -0.957220 0.447647 -0.938761 0.455674 0.453916 0.447590 -0.891746 0.473999 -0.934561 0.470179 -0.947117 0.456322 0.454586 -0.889849 0.471943 0.470305 -0.902319 0.468813 0.474492 -0.911033 0.470492 0.461195 -0.940315 0.448755 0.443406 -0.898436 0.469369 0.468469 -0.904999 0.465181 0.465522 -0.944608 0.462241 0.460844 -0.943534 0.458618 0.455133 0.453564 0.451431 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 8.9202 0.5225 0.5325 8.9572 0.5524 8.9388 0.5443 0.5461 0.5524 8.8917 0.5260 8.9346 0.5298 8.9471 0.5437 0.5454 8.8898 0.5281 0.5297 8.9023 0.5312 0.5255 8.9110 0.5295 0.5388 8.9403 0.5512 0.5566 8.8984 0.5306 0.5315 8.9050 0.5348 0.5345 8.9446 0.5378 0.5392 8.9435 0.5414 0.5449 0.5464 0.5486 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 -0.9202 0.4775 0.4675 -0.9572 0.4476 -0.9388 0.4557 0.4539 0.4476 -0.8917 0.4740 -0.9346 0.4702 -0.9471 0.4563 0.4546 -0.8898 0.4719 0.4703 -0.9023 0.4688 0.4745 -0.9110 0.4705 0.4612 -0.9403 0.4488 0.4434 -0.8984 0.4694 0.4685 -0.9050 0.4652 0.4655 -0.9446 0.4622 0.4608 -0.9435 0.4586 0.4551 0.4536 0.4514 1.6173 0.7898 0.8042 1.5862 0.8290 1.6064 0.8160 0.8206 0.8205 1.6974 0.7613 1.6564 0.8027 1.5969 0.8152 0.8152 1.6983 0.7627 0.7993 1.6894 0.7648 0.8011 1.6388 0.8005 0.7718 1.5967 0.8202 0.8296 1.6859 0.8063 0.7649 1.6722 0.8105 0.7686 1.6354 0.8174 0.8116 1.6183 0.8125 0.8132 0.8195 0.8035 1.6173 0.7898 0.8042 1.5862 0.8290 1.6064 0.8160 0.8206 0.8205 1.6974 0.7613 1.6564 0.8027 1.5969 0.8152 0.8152 1.6983 0.7627 0.7993 1.6894 0.7648 0.8011 1.6388 0.8005 0.7718 1.5967 0.8202 0.8296 1.6859 0.8063 0.7649 1.6722 0.8105 0.7686 1.6354 0.8174 0.8116 1.6183 0.8125 0.8132 0.8195 0.8035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1376 0.7001 0.7419 0.6522 0.1330 0.6682 0.1323 0.6739 0.6631 0.1973 0.1559 0.6846 0.7069 0.1705 0.1301 0.1561 0.1126 0.7592 0.1393 0.1125 0.6435 0.1358 0.1539 0.1545 0.6851 0.6915 0.1760 0.1305 0.1224 0.7612 0.6549 0.1160 0.7627 0.6000 0.6641 0.7725 0.1728 0.7045 0.6918 0.6315 0.7635 0.6300 0.7662 0.1265 0.6437 0.6537 0.1483 0.6838 0.6664 0 27 0 39 0 41 1 9 1 34 2 11 2 16 3 4 3 7 3 21 4 25 5 6 5 8 5 35 6 28 7 37 8 31 9 10 9 18 9 39 11 12 11 23 11 36 12 19 13 14 13 15 13 32 14 19 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 29 25 26 25 27 28 29 28 30 31 32 31 33 31 38 34 35 34 36 34 40 37 38 37 40 -0.018935034 -1067.935919407535 -2.08473 -0.55281 -2.63754 0.97174 0.36930 1.34103 2.45800 0.28233 2.74033 4.03291 10.25084 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:.666,.0228,-4.0169;-.5245,1.9832,-1.8891;-2.3766,.0814,-.1561;.4571,-2.6354,-1.212;-.2087,-2.4522,-1.9089;1.8609,2.2921,1.6877;1.3223,1.9667,2.4365;1.046,-1.8472,-1.2398;2.4795,1.5602,1.5221;-1.002,1.9209,-2.7432;-1.2449,2.8212,-2.9801;-1.8936,.1524,.691;-1.483,-.7274,.853;1.4658,-1.3048,2.8339;.7681,-1.6659,2.2521;1.0676,-.4973,3.2106;-2.8351,.0477,-1.9064;-3.7384,.2383,-2.1771;-2.2932,.7892,-2.251;-.5759,-2.1547,1.1491;-1.1021,-2.9076,1.4347;-.217,-2.3925,.2475;-2.2794,1.3037,3.1081;-2.2595,.9053,2.2116;-2.7026,.6374,3.6597;-1.2598,-1.9062,-3.2538;-1.8889,-1.3214,-2.7962;-.5986,-1.2856,-3.6165;.3434,1.1199,3.6919;-.6259,1.2024,3.5174;.4752,1.4072,4.601;3.246,-.1618,1.1818;2.6327,-.6393,1.7948;4.1359,-.4147,1.4457;.2003,1.5819,-.3462;.7719,1.9469,.3694;-.5167,1.084,.1033;1.9424,-.3538,-1.2526;2.5542,-.3813,-.4914;.1222,.7611,-3.6906;1.2779,.3158,-.9812;1.2836,-.1403,-3.2934; 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 1297.8238583255 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 2.975e-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 0.013 sec Total time needed 0.027 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:.666,.0228,-4.0169;-.5245,1.9832,-1.8891;-2.3766,.0814,-.1561;.4571,-2.6354,-1.212;-.2087,-2.4522,-1.9089;1.8609,2.2921,1.6877;1.3223,1.9667,2.4365;1.046,-1.8472,-1.2398;2.4795,1.5602,1.5221;-1.002,1.9209,-2.7432;-1.2449,2.8212,-2.9801;-1.8936,.1524,.691;-1.483,-.7274,.853;1.4658,-1.3048,2.8339;.7681,-1.6659,2.2521;1.0676,-.4973,3.2106;-2.8351,.0477,-1.9064;-3.7384,.2383,-2.1771;-2.2932,.7892,-2.251;-.5759,-2.1547,1.1491;-1.1021,-2.9076,1.4347;-.217,-2.3925,.2475;-2.2794,1.3037,3.1081;-2.2595,.9053,2.2116;-2.7026,.6374,3.6597;-1.2598,-1.9062,-3.2538;-1.8889,-1.3214,-2.7962;-.5986,-1.2856,-3.6165;.3434,1.1199,3.6919;-.6259,1.2024,3.5174;.4752,1.4072,4.601;3.246,-.1618,1.1818;2.6327,-.6393,1.7948;4.1359,-.4147,1.4457;.2003,1.5819,-.3462;.7719,1.9469,.3694;-.5167,1.084,.1033;1.9424,-.3538,-1.2526;2.5542,-.3813,-.4914;.1222,.7611,-3.6906;1.2779,.3158,-.9812;1.2836,-.1403,-3.2934; 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 2985 GEPOL Volume 1601.6172 GEPOL Surface-area 1222.4654 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05561152 1297.82385833 -2365.87946985 -4061.09843782 1695.21896797 -0.09559732 -2129.33165234 1061.27604082 2.00638813 70.000176038357 70.000176038357 140.000352076713 -70.153171666059 -6.267545146328 -76.420716812387 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 8.9201 0.5223 0.5326 8.9573 0.5524 8.9386 0.5447 0.5459 0.5522 8.8919 0.5260 8.9346 0.5297 8.9473 0.5436 0.5454 8.8899 0.5281 0.5296 8.9025 0.5311 0.5255 8.9108 0.5297 0.5388 8.9398 0.5515 0.5567 8.8985 0.5306 0.5315 8.9049 0.5347 0.5344 8.9451 0.5376 0.5389 8.9439 0.5414 0.5448 0.5464 0.5489 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 -0.9201 0.4777 0.4674 -0.9573 0.4476 -0.9386 0.4553 0.4541 0.4478 -0.8919 0.4740 -0.9346 0.4703 -0.9473 0.4564 0.4546 -0.8899 0.4719 0.4704 -0.9025 0.4689 0.4745 -0.9108 0.4703 0.4612 -0.9398 0.4485 0.4433 -0.8985 0.4694 0.4685 -0.9049 0.4653 0.4656 -0.9451 0.4624 0.4611 -0.9439 0.4586 0.4552 0.4536 0.4511 1.6175 0.7896 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0.1565 0.1134 0.7592 0.1393 0.1132 0.6432 0.1355 0.1544 0.1547 0.6849 0.6912 0.1764 0.1306 0.1227 0.7612 0.6549 0.1158 0.7626 0.5995 0.6645 0.7726 0.1726 0.7050 0.6920 0.6316 0.7635 0.6294 0.7661 0.1266 0.6431 0.6530 0.1484 0.6837 0.6661 0 27 0 39 0 41 1 9 1 34 2 11 2 16 3 4 3 7 3 21 4 25 5 6 5 8 5 35 6 28 7 37 8 31 9 10 9 18 9 39 11 12 11 23 11 36 12 19 13 14 13 15 13 32 14 19 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 29 25 26 25 27 28 29 28 30 31 32 31 33 31 38 34 35 34 36 34 40 37 38 37 40 -0.018947667 -1067.935931685308 -2.09405 -0.55221 -2.64626 0.98050 0.36890 1.34940 2.46658 0.28428 2.75086 4.04856 10.29061 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:.662,.0245,-4.0183;-.5229,1.9818,-1.8877;-2.3751,.0816,-.1557;.4578,-2.6346,-1.2146;-.2095,-2.4512,-1.91;1.8629,2.2919,1.6866;1.3231,1.9678,2.435;1.0465,-1.8462,-1.2426;2.4811,1.5588,1.5224;-1.0028,1.9197,-2.7408;-1.2455,2.8202,-2.9776;-1.8915,.1529,.6913;-1.4801,-.7269,.8526;1.4628,-1.3032,2.8351;.7653,-1.6642,2.2529;1.0651,-.495,3.2109;-2.8352,.0457,-1.9049;-3.7388,.2365,-2.1749;-2.2932,.7869,-2.2503;-.5747,-2.1547,1.1467;-1.1014,-2.9076,1.4324;-.2134,-2.3937,.2464;-2.2799,1.3048,3.108;-2.2588,.9057,2.2119;-2.7031,.6386,3.6591;-1.2603,-1.9072,-3.2557;-1.8896,-1.3224,-2.7984;-.5998,-1.2862,-3.6195;.343,1.1228,3.692;-.6269,1.2009,3.5191;.475,1.4091,4.6012;3.2444,-.1624,1.184;2.6301,-.6398,1.7963;4.1338,-.4153,1.4493;.2024,1.5809,-.3461;.7743,1.9469,.3688;-.5145,1.0834,.1041;1.9446,-.3541,-1.2522;2.555,-.383,-.49;.1193,.7629,-3.6897;1.2793,.3144,-.9801;1.2821,-.1388,-3.2968; 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 1297.8928815538 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 2.974e-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:.662,.0245,-4.0183;-.5229,1.9818,-1.8877;-2.3751,.0816,-.1557;.4578,-2.6346,-1.2146;-.2095,-2.4512,-1.91;1.8629,2.2919,1.6866;1.3231,1.9678,2.435;1.0465,-1.8462,-1.2426;2.4811,1.5588,1.5224;-1.0028,1.9197,-2.7408;-1.2455,2.8202,-2.9776;-1.8915,.1529,.6913;-1.4801,-.7269,.8526;1.4628,-1.3032,2.8351;.7653,-1.6642,2.2529;1.0651,-.495,3.2109;-2.8352,.0457,-1.9049;-3.7388,.2365,-2.1749;-2.2932,.7869,-2.2503;-.5747,-2.1547,1.1467;-1.1014,-2.9076,1.4324;-.2134,-2.3937,.2464;-2.2799,1.3048,3.108;-2.2588,.9057,2.2119;-2.7031,.6386,3.6591;-1.2603,-1.9072,-3.2557;-1.8896,-1.3224,-2.7984;-.5998,-1.2862,-3.6195;.343,1.1228,3.692;-.6269,1.2009,3.5191;.475,1.4091,4.6012;3.2444,-.1624,1.184;2.6301,-.6398,1.7963;4.1338,-.4153,1.4493;.2024,1.5809,-.3461;.7743,1.9469,.3688;-.5145,1.0834,.1041;1.9446,-.3541,-1.2522;2.555,-.383,-.49;.1193,.7629,-3.6897;1.2793,.3144,-.9801;1.2821,-.1388,-3.2968; 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 2983 GEPOL Volume 1601.4422 GEPOL Surface-area 1222.3420 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05559021 1297.89288155 -2365.94847176 -4061.23825698 1695.28978522 -0.09561569 -2129.32982164 1061.27423143 2.00638983 70.000179513486 70.000179513486 140.000359026971 -70.153103065696 -6.267595708256 -76.420698773952 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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0.1136 0.6431 0.1356 0.1545 0.1548 0.6847 0.6910 0.1766 0.1307 0.1228 0.7613 0.6548 0.1157 0.7626 0.5995 0.6645 0.7726 0.1726 0.7051 0.6920 0.6316 0.7635 0.6292 0.7661 0.1266 0.6430 0.6528 0.1485 0.6838 0.6661 0 27 0 39 0 41 1 9 1 34 2 11 2 16 3 4 3 7 3 21 4 25 5 6 5 8 5 35 6 28 7 37 8 31 9 10 9 18 9 39 11 12 11 23 11 36 12 19 13 14 13 15 13 32 14 19 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 29 25 26 25 27 28 29 28 30 31 32 31 33 31 38 34 35 34 36 34 40 37 38 37 40 -0.018950549 -1067.935885050181 -2.09222 -0.55206 -2.64427 0.97470 0.36845 1.34315 2.46948 0.28412 2.75361 4.04705 10.28678 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:.6505,.0309,-4.0225;-.5213,1.979,-1.8821;-2.3712,.0837,-.1532;.4588,-2.6325,-1.2208;-.2066,-2.4498,-1.9185;1.8682,2.2896,1.6836;1.3278,1.9729,2.4344;1.0493,-1.8452,-1.247;2.4862,1.5537,1.5244;-1.0052,1.9166,-2.7338;-1.2468,2.8173,-2.9715;-1.8842,.1538,.6929;-1.4739,-.7275,.8519;1.4541,-1.2993,2.8386;.7591,-1.6588,2.2522;1.0568,-.4907,3.2141;-2.8345,.0391,-1.9;-3.7397,.2297,-2.1671;-2.2934,.7801,-2.248;-.5714,-2.1557,1.1408;-1.0984,-2.9095,1.4261;-.2101,-2.3937,.2401;-2.2807,1.3068,3.1076;-2.2559,.9068,2.212;-2.7045,.6412,3.6575;-1.2615,-1.9091,-3.2617;-1.8947,-1.3255,-2.8087;-.6014,-1.2878,-3.6264;.3418,1.1278,3.6935;-.6273,1.2104,3.5197;.4739,1.415,4.6018;3.2398,-.1653,1.1905;2.6225,-.6411,1.8015;4.1283,-.4151,1.4619;.2083,1.5782,-.3458;.7805,1.9449,.3686;-.5077,1.0795,.1054;1.9503,-.3565,-1.2511;2.5577,-.3865,-.4869;.109,.7684,-3.688;1.2849,.3123,-.9803;1.2751,-.1358,-3.3051; 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 1298.1054553639 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 2.967e-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 0.013 sec Total time needed 0.027 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:.6505,.0309,-4.0225;-.5213,1.979,-1.8821;-2.3712,.0837,-.1532;.4588,-2.6325,-1.2208;-.2066,-2.4498,-1.9185;1.8682,2.2896,1.6836;1.3278,1.9729,2.4344;1.0493,-1.8452,-1.247;2.4862,1.5537,1.5244;-1.0052,1.9166,-2.7338;-1.2468,2.8173,-2.9715;-1.8842,.1538,.6929;-1.4739,-.7275,.8519;1.4541,-1.2993,2.8386;.7591,-1.6588,2.2522;1.0568,-.4907,3.2141;-2.8345,.0391,-1.9;-3.7397,.2297,-2.1671;-2.2934,.7801,-2.248;-.5714,-2.1557,1.1408;-1.0984,-2.9095,1.4261;-.2101,-2.3937,.2401;-2.2807,1.3068,3.1076;-2.2559,.9068,2.212;-2.7045,.6412,3.6575;-1.2615,-1.9091,-3.2617;-1.8947,-1.3255,-2.8087;-.6014,-1.2878,-3.6264;.3418,1.1278,3.6935;-.6273,1.2104,3.5197;.4739,1.415,4.6018;3.2398,-.1653,1.1905;2.6225,-.6411,1.8015;4.1283,-.4151,1.4619;.2083,1.5782,-.3458;.7805,1.9449,.3686;-.5077,1.0795,.1054;1.9503,-.3565,-1.2511;2.5577,-.3865,-.4869;.109,.7684,-3.688;1.2849,.3123,-.9803;1.2751,-.1358,-3.3051; 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 2983 GEPOL Volume 1601.0648 GEPOL Surface-area 1222.0959 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05574527 1298.10545536 -2366.16120063 -4061.68494487 1695.52374423 -0.09543386 -2129.32303958 1061.26729431 2.00639655 70.000186866786 70.000186866786 140.000373733572 -70.152242345644 -6.267752010814 -76.419994356458 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 8.9199 0.5221 0.5327 8.9576 0.5524 8.9386 0.5449 0.5458 0.5518 8.8919 0.5259 8.9347 0.5295 8.9477 0.5433 0.5453 8.8898 0.5281 0.5295 8.9025 0.5309 0.5253 8.9109 0.5297 0.5390 8.9397 0.5517 0.5565 8.8985 0.5306 0.5316 8.9049 0.5345 0.5344 8.9455 0.5375 0.5388 8.9442 0.5417 0.5443 0.5465 0.5492 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 -0.9199 0.4779 0.4673 -0.9576 0.4476 -0.9386 0.4551 0.4542 0.4482 -0.8919 0.4741 -0.9347 0.4705 -0.9477 0.4567 0.4547 -0.8898 0.4719 0.4705 -0.9025 0.4691 0.4747 -0.9109 0.4703 0.4610 -0.9397 0.4483 0.4435 -0.8985 0.4694 0.4684 -0.9049 0.4655 0.4656 -0.9455 0.4625 0.4612 -0.9442 0.4583 0.4557 0.4535 0.4508 1.6176 0.7895 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0.1570 0.1150 0.7590 0.1391 0.1148 0.6425 0.1358 0.1551 0.1551 0.6842 0.6905 0.1772 0.1309 0.1234 0.7613 0.6547 0.1155 0.7624 0.5991 0.6644 0.7727 0.1724 0.7054 0.6915 0.6319 0.7636 0.6284 0.7661 0.1263 0.6424 0.6521 0.1486 0.6843 0.6661 0 27 0 39 0 41 1 9 1 34 2 11 2 16 3 4 3 7 3 21 4 25 5 6 5 8 5 35 6 28 7 37 8 31 9 10 9 18 9 39 11 12 11 23 11 36 12 19 13 14 13 15 13 32 14 19 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 29 25 26 25 27 28 29 28 30 31 32 31 33 31 38 34 35 34 36 34 40 37 38 37 40 -0.018956531 -1067.935958471179 -2.08951 -0.55271 -2.64222 0.98144 0.36865 1.35009 2.46846 0.28295 2.75141 4.04652 10.28543 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:.6452,.0341,-4.0247;-.5215,1.9772,-1.8793;-2.3686,.083,-.1522;.4596,-2.6317,-1.2247;-.2065,-2.4477,-1.9214;1.872,2.2893,1.6824;1.3296,1.976,2.433;1.051,-1.8449,-1.2501;2.4871,1.5506,1.5242;-1.0062,1.915,-2.7307;-1.2472,2.8159,-2.9684;-1.8805,.1537,.6932;-1.4712,-.7282,.8522;1.4497,-1.2972,2.8404;.7555,-1.6568,2.2532;1.0529,-.4879,3.2151;-2.8342,.0357,-1.8984;-3.7397,.227,-2.1634;-2.2938,.7781,-2.2444;-.5698,-2.1567,1.1377;-1.097,-2.9104,1.4221;-.2082,-2.394,.2368;-2.2803,1.3087,3.1064;-2.2542,.9079,2.2111;-2.7062,.6441,3.6564;-1.2617,-1.9097,-3.2659;-1.8952,-1.329,-2.8096;-.6036,-1.2863,-3.6304;.3418,1.1323,3.6938;-.6279,1.2092,3.5211;.4729,1.4186,4.6026;3.2379,-.1668,1.1943;2.6193,-.6411,1.8055;4.126,-.4151,1.4684;.2115,1.5768,-.3459;.7841,1.9431,.3686;-.5053,1.0793,.1057;1.9537,-.3577,-1.2511;2.5588,-.3892,-.4852;.1033,.7701,-3.6873;1.2877,.3109,-.9808;1.2719,-.1336,-3.3097; 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 1298.1521151102 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 2.967e-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 0.013 sec Total time needed 0.028 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:.6452,.0341,-4.0247;-.5215,1.9772,-1.8793;-2.3686,.083,-.1522;.4596,-2.6317,-1.2247;-.2065,-2.4477,-1.9214;1.872,2.2893,1.6824;1.3296,1.976,2.433;1.051,-1.8449,-1.2501;2.4871,1.5506,1.5242;-1.0062,1.915,-2.7307;-1.2472,2.8159,-2.9684;-1.8805,.1537,.6932;-1.4712,-.7282,.8522;1.4497,-1.2972,2.8404;.7555,-1.6568,2.2532;1.0529,-.4879,3.2151;-2.8342,.0357,-1.8984;-3.7397,.227,-2.1634;-2.2938,.7781,-2.2444;-.5698,-2.1567,1.1377;-1.097,-2.9104,1.4221;-.2082,-2.394,.2368;-2.2803,1.3087,3.1064;-2.2542,.9079,2.2111;-2.7062,.6441,3.6564;-1.2617,-1.9097,-3.2659;-1.8952,-1.329,-2.8096;-.6036,-1.2863,-3.6304;.3418,1.1323,3.6938;-.6279,1.2092,3.5211;.4729,1.4186,4.6026;3.2379,-.1668,1.1943;2.6193,-.6411,1.8055;4.126,-.4151,1.4684;.2115,1.5768,-.3459;.7841,1.9431,.3686;-.5053,1.0793,.1057;1.9537,-.3577,-1.2511;2.5588,-.3892,-.4852;.1033,.7701,-3.6873;1.2877,.3109,-.9808;1.2719,-.1336,-3.3097; 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 1600.9038 GEPOL Surface-area 1221.9645 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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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 8.9199 0.5220 0.5327 8.9577 0.5524 8.9387 0.5450 0.5458 0.5517 8.8919 0.5258 8.9347 0.5294 8.9477 0.5433 0.5453 8.8899 0.5281 0.5294 8.9025 0.5309 0.5253 8.9109 0.5297 0.5390 8.9398 0.5517 0.5564 8.8985 0.5307 0.5316 8.9049 0.5345 0.5344 8.9456 0.5375 0.5387 8.9443 0.5417 0.5441 0.5465 0.5492 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 -0.9199 0.4780 0.4673 -0.9577 0.4476 -0.9387 0.4550 0.4542 0.4483 -0.8919 0.4742 -0.9347 0.4706 -0.9477 0.4567 0.4547 -0.8899 0.4719 0.4706 -0.9025 0.4691 0.4747 -0.9109 0.4703 0.4610 -0.9398 0.4483 0.4436 -0.8985 0.4693 0.4684 -0.9049 0.4655 0.4656 -0.9456 0.4625 0.4613 -0.9443 0.4583 0.4559 0.4535 0.4508 1.6176 0.7895 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0.1153 0.6424 0.1358 0.1553 0.1552 0.6841 0.6904 0.1775 0.1309 0.1235 0.7613 0.6547 0.1153 0.7624 0.5990 0.6644 0.7727 0.1724 0.7055 0.6913 0.6319 0.7636 0.6281 0.7661 0.1261 0.6422 0.6519 0.1486 0.6846 0.6662 0 27 0 39 0 41 1 9 1 34 2 11 2 16 3 4 3 7 3 21 4 25 5 6 5 8 5 35 6 28 7 37 8 31 9 10 9 18 9 39 11 12 11 23 11 36 12 19 13 14 13 15 13 32 14 19 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 29 25 26 25 27 28 29 28 30 31 32 31 33 31 38 34 35 34 36 34 40 37 38 37 40 -0.018959403 -1067.935948922122 -2.10020 -0.55364 -2.65385 0.97846 0.36823 1.34669 2.48099 0.28349 2.76448 4.06188 10.32447 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:.6418,.0348,-4.026;-.5211,1.9761,-1.8795;-2.3672,.0817,-.1516;.461,-2.6315,-1.2261;-.207,-2.4481,-1.9211;1.8725,2.2893,1.6829;1.3307,1.9741,2.433;1.0514,-1.8442,-1.253;2.4881,1.5521,1.5237;-1.007,1.9147,-2.7299;-1.2481,2.8159,-2.9661;-1.8798,.1528,.6936;-1.4698,-.7286,.8523;1.4478,-1.2969,2.8411;.7537,-1.6575,2.2546;1.0511,-.4872,3.2151;-2.835,.0358,-1.8968;-3.7399,.2271,-2.1623;-2.2941,.7768,-2.2445;-.5697,-2.1579,1.1364;-1.097,-2.9112,1.4201;-.2066,-2.3955,.2361;-2.2811,1.31,3.1052;-2.2537,.9086,2.2101;-2.7042,.6442,3.6567;-1.2619,-1.9095,-3.2659;-1.8949,-1.3284,-2.8097;-.6043,-1.2867,-3.6321;.3411,1.1332,3.6941;-.6283,1.2139,3.5204;.4723,1.4196,4.6033;3.2376,-.1662,1.1978;2.6184,-.6412,1.8077;4.1253,-.4162,1.4712;.212,1.5762,-.3462;.7849,1.9431,.3679;-.5038,1.0781,.1061;1.9557,-.3579,-1.2511;2.5607,-.3897,-.485;.1014,.7712,-3.6874;1.2894,.3102,-.9808;1.2706,-.1326,-3.3135; 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 1298.0973519517 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 2.968e-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 0.148 sec Total time needed 0.163 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:.6418,.0348,-4.026;-.5211,1.9761,-1.8795;-2.3672,.0817,-.1516;.461,-2.6315,-1.2261;-.207,-2.4481,-1.9211;1.8725,2.2893,1.6829;1.3307,1.9741,2.433;1.0514,-1.8442,-1.253;2.4881,1.5521,1.5237;-1.007,1.9147,-2.7299;-1.2481,2.8159,-2.9661;-1.8798,.1528,.6936;-1.4698,-.7286,.8523;1.4478,-1.2969,2.8411;.7537,-1.6575,2.2546;1.0511,-.4872,3.2151;-2.835,.0358,-1.8968;-3.7399,.2271,-2.1623;-2.2941,.7768,-2.2445;-.5697,-2.1579,1.1364;-1.097,-2.9112,1.4201;-.2066,-2.3955,.2361;-2.2811,1.31,3.1052;-2.2537,.9086,2.2101;-2.7042,.6442,3.6567;-1.2619,-1.9095,-3.2659;-1.8949,-1.3284,-2.8097;-.6043,-1.2867,-3.6321;.3411,1.1332,3.6941;-.6283,1.2139,3.5204;.4723,1.4196,4.6033;3.2376,-.1662,1.1978;2.6184,-.6412,1.8077;4.1253,-.4162,1.4712;.212,1.5762,-.3462;.7849,1.9431,.3679;-.5038,1.0781,.1061;1.9557,-.3579,-1.2511;2.5607,-.3897,-.485;.1014,.7712,-3.6874;1.2894,.3102,-.9808;1.2706,-.1326,-3.3135; 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 1600.9437 GEPOL Surface-area 1222.1764 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05572782 1298.09735195 -2366.15307978 -4061.66167242 1695.50859264 -0.09548583 -2129.33055301 1061.27482519 2.00638939 70.000194647622 70.000194647622 140.000389295244 -70.153158227563 -6.267834971940 -76.420993199503 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 8.9198 0.5219 0.5328 8.9577 0.5524 8.9388 0.5450 0.5458 0.5516 8.8920 0.5258 8.9348 0.5294 8.9478 0.5432 0.5452 8.8900 0.5281 0.5294 8.9025 0.5309 0.5253 8.9110 0.5297 0.5390 8.9398 0.5517 0.5562 8.8985 0.5307 0.5316 8.9051 0.5345 0.5345 8.9456 0.5375 0.5387 8.9441 0.5419 0.5439 0.5465 0.5493 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 -0.9198 0.4781 0.4672 -0.9577 0.4476 -0.9388 0.4550 0.4542 0.4484 -0.8920 0.4742 -0.9348 0.4706 -0.9478 0.4568 0.4548 -0.8900 0.4719 0.4706 -0.9025 0.4691 0.4747 -0.9110 0.4703 0.4610 -0.9398 0.4483 0.4438 -0.8985 0.4693 0.4684 -0.9051 0.4655 0.4655 -0.9456 0.4625 0.4613 -0.9441 0.4581 0.4561 0.4535 0.4507 1.6178 0.7895 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0.1572 0.1158 0.7590 0.1389 0.1156 0.6423 0.1358 0.1552 0.1552 0.6841 0.6902 0.1776 0.1308 0.1237 0.7613 0.6548 0.1151 0.7624 0.5990 0.6643 0.7727 0.1725 0.7057 0.6912 0.6319 0.7636 0.6280 0.7661 0.1257 0.6423 0.6519 0.1485 0.6851 0.6663 0 27 0 39 0 41 1 9 1 34 2 11 2 16 3 4 3 7 3 21 4 25 5 6 5 8 5 35 6 28 7 37 8 31 9 10 9 18 9 39 11 12 11 23 11 36 12 19 13 14 13 15 13 32 14 19 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 29 25 26 25 27 28 29 28 30 31 32 31 33 31 38 34 35 34 36 34 40 37 38 37 40 -0.018957112 -1067.935970920256 -2.09105 -0.55444 -2.64549 0.97533 0.36817 1.34349 2.47495 0.28052 2.75547 4.04923 10.29231 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:.6295,.0408,-4.0325;-.5199,1.9727,-1.8768;-2.3628,.0795,-.1491;.464,-2.6302,-1.2321;-.2046,-2.4473,-1.9264;1.8776,2.2882,1.6813;1.3338,1.977,2.4313;1.0543,-1.843,-1.2594;2.4912,1.5491,1.5257;-1.0105,1.9127,-2.7245;-1.2505,2.8145,-2.959;-1.874,.1512,.6948;-1.4639,-.7302,.8522;1.4393,-1.2941,2.8454;.7481,-1.6553,2.2558;1.0424,-.4827,3.216;-2.8361,.0318,-1.8923;-3.7413,.2242,-2.1545;-2.2959,.7727,-2.2406;-.5674,-2.1611,1.131;-1.0956,-2.9142,1.4124;-.2041,-2.3969,.2302;-2.2824,1.3138,3.1022;-2.2507,.9096,2.2084;-2.7032,.6477,3.6559;-1.2624,-1.9101,-3.27;-1.8962,-1.3312,-2.8123;-.608,-1.2852,-3.6382;.3398,1.1402,3.6945;-.6296,1.2221,3.5204;.4706,1.4252,4.6046;3.2351,-.1687,1.2072;2.6132,-.6416,1.8164;4.1216,-.417,1.4857;.2171,1.5729,-.347;.7903,1.9419,.366;-.4975,1.0744,.1068;1.9636,-.3601,-1.2511;2.5647,-.3942,-.4822;.0911,.7747,-3.6852;1.297,.3084,-.9828;1.2652,-.1295,-3.3276; 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 1297.9925478077 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 2.965e-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 0.014 sec Total time needed 0.029 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:.6295,.0408,-4.0325;-.5199,1.9727,-1.8768;-2.3628,.0795,-.1491;.464,-2.6302,-1.2321;-.2046,-2.4473,-1.9264;1.8776,2.2882,1.6813;1.3338,1.977,2.4313;1.0543,-1.843,-1.2594;2.4912,1.5491,1.5257;-1.0105,1.9127,-2.7245;-1.2505,2.8145,-2.959;-1.874,.1512,.6948;-1.4639,-.7302,.8522;1.4393,-1.2941,2.8454;.7481,-1.6553,2.2558;1.0424,-.4827,3.216;-2.8361,.0318,-1.8923;-3.7413,.2242,-2.1545;-2.2959,.7727,-2.2406;-.5674,-2.1611,1.131;-1.0956,-2.9142,1.4124;-.2041,-2.3969,.2302;-2.2824,1.3138,3.1022;-2.2507,.9096,2.2084;-2.7032,.6477,3.6559;-1.2624,-1.9101,-3.27;-1.8962,-1.3312,-2.8123;-.608,-1.2852,-3.6382;.3398,1.1402,3.6945;-.6296,1.2221,3.5204;.4706,1.4252,4.6046;3.2351,-.1687,1.2072;2.6132,-.6416,1.8164;4.1216,-.417,1.4857;.2171,1.5729,-.347;.7903,1.9419,.366;-.4975,1.0744,.1068;1.9636,-.3601,-1.2511;2.5647,-.3942,-.4822;.0911,.7747,-3.6852;1.297,.3084,-.9828;1.2652,-.1295,-3.3276; 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 1601.0732 GEPOL Surface-area 1222.4614 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05566334 1297.99254781 -2366.04821114 -4061.44497547 1695.39676432 -0.09550107 -2129.33408642 1061.27842308 2.00638592 70.000204541562 70.000204541562 140.000409083124 -70.153717127881 -6.267875600226 -76.421592728107 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 8.9195 0.5218 0.5328 8.9577 0.5524 8.9389 0.5452 0.5458 0.5515 8.8920 0.5257 8.9349 0.5292 8.9479 0.5430 0.5452 8.8900 0.5282 0.5293 8.9026 0.5309 0.5253 8.9111 0.5297 0.5390 8.9398 0.5518 0.5560 8.8984 0.5308 0.5316 8.9052 0.5345 0.5346 8.9456 0.5375 0.5386 8.9440 0.5423 0.5435 0.5466 0.5494 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 -0.9195 0.4782 0.4672 -0.9577 0.4476 -0.9389 0.4548 0.4542 0.4485 -0.8920 0.4743 -0.9349 0.4708 -0.9479 0.4570 0.4548 -0.8900 0.4718 0.4707 -0.9026 0.4691 0.4747 -0.9111 0.4703 0.4610 -0.9398 0.4482 0.4440 -0.8984 0.4692 0.4684 -0.9052 0.4655 0.4654 -0.9456 0.4625 0.4614 -0.9440 0.4577 0.4565 0.4534 0.4506 1.6182 0.7894 0.8047 1.5855 0.8292 1.6068 0.8165 0.8205 0.8205 1.6984 0.7611 1.6565 0.8021 1.5965 0.8145 0.8153 1.6979 0.7629 0.7987 1.6894 0.7645 0.8011 1.6386 0.8006 0.7720 1.5975 0.8204 0.8291 1.6856 0.8064 0.7651 1.6729 0.8102 0.7687 1.6348 0.8173 0.8112 1.6150 0.8130 0.8127 0.8196 0.8021 1.6182 0.7894 0.8047 1.5855 0.8292 1.6068 0.8165 0.8205 0.8205 1.6984 0.7611 1.6565 0.8021 1.5965 0.8145 0.8153 1.6979 0.7629 0.7987 1.6894 0.7645 0.8011 1.6386 0.8006 0.7720 1.5975 0.8204 0.8291 1.6856 0.8064 0.7651 1.6729 0.8102 0.7687 1.6348 0.8173 0.8112 1.6150 0.8130 0.8127 0.8196 0.8021 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1383 0.6956 0.7470 0.6494 0.1353 0.6677 0.1334 0.6737 0.6618 0.1982 0.1562 0.6874 0.7031 0.1716 0.1278 0.1574 0.1165 0.7589 0.1387 0.1165 0.6420 0.1360 0.1552 0.1554 0.6840 0.6898 0.1780 0.1307 0.1240 0.7614 0.6548 0.1147 0.7623 0.5989 0.6641 0.7727 0.1725 0.7061 0.6909 0.6319 0.7636 0.6277 0.7662 0.1250 0.6423 0.6518 0.1482 0.6861 0.6668 0 27 0 39 0 41 1 9 1 34 2 11 2 16 3 4 3 7 3 21 4 25 5 6 5 8 5 35 6 28 7 37 8 31 9 10 9 18 9 39 11 12 11 23 11 36 12 19 13 14 13 15 13 32 14 19 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 29 25 26 25 27 28 29 28 30 31 32 31 33 31 38 34 35 34 36 34 40 37 38 37 40 -0.018954488 -1067.935977897524 -2.08652 -0.55610 -2.64262 0.97439 0.36799 1.34237 2.48037 0.27624 2.75661 4.04776 10.28858 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:.6295,.0408,-4.0325;-.5199,1.9727,-1.8768;-2.3628,.0795,-.1491;.464,-2.6302,-1.2321;-.2046,-2.4473,-1.9264;1.8776,2.2882,1.6813;1.3338,1.977,2.4313;1.0543,-1.843,-1.2594;2.4912,1.5491,1.5257;-1.0105,1.9127,-2.7245;-1.2505,2.8145,-2.959;-1.874,.1512,.6948;-1.4639,-.7302,.8522;1.4393,-1.2941,2.8454;.7481,-1.6553,2.2558;1.0424,-.4827,3.216;-2.8361,.0318,-1.8923;-3.7413,.2242,-2.1545;-2.2959,.7727,-2.2406;-.5674,-2.1611,1.131;-1.0956,-2.9142,1.4124;-.2041,-2.3969,.2302;-2.2824,1.3138,3.1022;-2.2507,.9096,2.2084;-2.7032,.6477,3.6559;-1.2624,-1.9101,-3.27;-1.8962,-1.3312,-2.8123;-.608,-1.2852,-3.6382;.3398,1.1402,3.6945;-.6296,1.2221,3.5204;.4706,1.4252,4.6046;3.2351,-.1687,1.2072;2.6132,-.6416,1.8164;4.1216,-.417,1.4857;.2171,1.5729,-.347;.7903,1.9419,.366;-.4975,1.0744,.1068;1.9636,-.3601,-1.2511;2.5647,-.3942,-.4822;.0911,.7747,-3.6852;1.297,.3084,-.9828;1.2652,-.1295,-3.3276; 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 1297.9925478077 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 2.965e-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:.6295,.0408,-4.0325;-.5199,1.9727,-1.8768;-2.3628,.0795,-.1491;.464,-2.6302,-1.2321;-.2046,-2.4473,-1.9264;1.8776,2.2882,1.6813;1.3338,1.977,2.4313;1.0543,-1.843,-1.2594;2.4912,1.5491,1.5257;-1.0105,1.9127,-2.7245;-1.2505,2.8145,-2.959;-1.874,.1512,.6948;-1.4639,-.7302,.8522;1.4393,-1.2941,2.8454;.7481,-1.6553,2.2558;1.0424,-.4827,3.216;-2.8361,.0318,-1.8923;-3.7413,.2242,-2.1545;-2.2959,.7727,-2.2406;-.5674,-2.1611,1.131;-1.0956,-2.9142,1.4124;-.2041,-2.3969,.2302;-2.2824,1.3138,3.1022;-2.2507,.9096,2.2084;-2.7032,.6477,3.6559;-1.2624,-1.9101,-3.27;-1.8962,-1.3312,-2.8123;-.608,-1.2852,-3.6382;.3398,1.1402,3.6945;-.6296,1.2221,3.5204;.4706,1.4252,4.6046;3.2351,-.1687,1.2072;2.6132,-.6416,1.8164;4.1216,-.417,1.4857;.2171,1.5729,-.347;.7903,1.9419,.366;-.4975,1.0744,.1068;1.9636,-.3601,-1.2511;2.5647,-.3942,-.4822;.0911,.7747,-3.6852;1.297,.3084,-.9828;1.2652,-.1295,-3.3276; 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 1601.0732 GEPOL Surface-area 1222.4614 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05565874 1297.99254781 -2366.04820655 -4061.44449954 1695.39629300 -0.09550132 -2129.33369143 1061.27803269 2.00638629 70.000204540199 70.000204540199 140.000409080398 -70.153707795482 -6.267875376341 -76.421583171823 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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0.1166 0.6420 0.1360 0.1552 0.1554 0.6840 0.6898 0.1780 0.1307 0.1240 0.7614 0.6548 0.1147 0.7623 0.5989 0.6641 0.7727 0.1725 0.7061 0.6908 0.6319 0.7636 0.6277 0.7662 0.1249 0.6423 0.6518 0.1482 0.6862 0.6668 0 27 0 39 0 41 1 9 1 34 2 11 2 16 3 4 3 7 3 21 4 25 5 6 5 8 5 35 6 28 7 37 8 31 9 10 9 18 9 39 11 12 11 23 11 36 12 19 13 14 13 15 13 32 14 19 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 29 25 26 25 27 28 29 28 30 31 32 31 33 31 38 34 35 34 36 34 40 37 38 37 40 -0.018954488 -1067.935973301277 -2.08652 -0.55626 -2.64278 0.97439 0.36785 1.34223 2.48037 0.27598 2.75635 4.04763 10.28827